REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a9t_1_C 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 0.000 177.501 177.584 -0.137 0.000 1.274 2 A CA 0.000 51.977 52.037 -0.099 0.000 0.836 2 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 3 K N 1.773 122.118 120.400 -0.092 0.000 2.350 3 K HA 0.250 4.569 4.320 -0.002 0.000 0.279 3 K C -0.155 176.390 176.600 -0.092 0.000 1.027 3 K CA 0.046 56.289 56.287 -0.073 0.000 0.969 3 K CB 0.657 33.130 32.500 -0.045 0.000 0.954 3 K HN 0.639 nan 8.250 nan 0.000 0.474 4 D N 5.816 126.184 120.400 -0.053 0.000 2.401 4 D HA 0.017 4.656 4.640 -0.002 0.000 0.254 4 D C -1.511 174.781 176.300 -0.014 0.000 1.192 4 D CA -1.565 52.435 54.000 0.000 0.000 0.885 4 D CB 1.160 42.039 40.800 0.131 0.000 1.147 4 D HN 0.430 nan 8.370 nan 0.000 0.478 5 P HA -0.053 nan 4.420 nan 0.000 0.230 5 P C 0.705 177.946 177.300 -0.099 0.000 1.158 5 P CA 0.744 63.801 63.100 -0.071 0.000 0.769 5 P CB 0.601 32.239 31.700 -0.104 0.000 0.807 6 R N -2.824 117.571 120.500 -0.176 0.000 2.492 6 R HA 0.213 4.552 4.340 -0.002 0.000 0.219 6 R C 0.331 176.208 176.300 -0.705 0.000 0.886 6 R CA 0.105 55.899 56.100 -0.509 0.000 1.003 6 R CB 0.450 30.253 30.300 -0.828 0.000 1.345 6 R HN 0.202 nan 8.270 nan 0.000 0.631 7 Y N -0.037 120.318 120.300 0.092 0.000 2.587 7 Y HA 0.384 4.933 4.550 -0.001 0.000 0.337 7 Y C 0.427 176.350 175.900 0.038 0.000 1.065 7 Y CA -1.406 56.727 58.100 0.056 0.000 1.126 7 Y CB 1.084 39.573 38.460 0.050 0.000 1.279 7 Y HN -0.370 nan 8.280 nan 0.000 0.489 8 V N 2.160 122.186 119.914 0.186 0.000 2.673 8 V HA 0.374 4.493 4.120 -0.002 0.000 0.303 8 V C 0.728 176.876 176.094 0.091 0.000 1.046 8 V CA 1.108 63.469 62.300 0.102 0.000 1.126 8 V CB -0.046 31.826 31.823 0.082 0.000 0.934 8 V HN 1.073 nan 8.190 nan 0.000 0.487 9 G N 4.996 113.830 108.800 0.056 0.000 2.587 9 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.212 9 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.212 9 G C -0.671 174.244 174.900 0.025 0.000 1.327 9 G CA -0.324 44.799 45.100 0.040 0.000 0.898 9 G HN 0.715 nan 8.290 nan 0.000 0.551 10 N N -0.825 117.880 118.700 0.007 0.000 2.471 10 N HA 0.668 5.407 4.740 -0.002 0.000 0.288 10 N C 0.086 175.562 175.510 -0.055 0.000 1.220 10 N CA -0.682 52.349 53.050 -0.033 0.000 0.893 10 N CB 1.302 39.767 38.487 -0.037 0.000 1.256 10 N HN 0.586 nan 8.380 nan 0.000 0.534 11 L N 1.593 122.713 121.223 -0.172 0.000 2.397 11 L HA 0.303 4.642 4.340 -0.002 0.000 0.271 11 L C -1.909 174.886 176.870 -0.126 0.000 1.148 11 L CA -1.417 53.256 54.840 -0.278 0.000 0.825 11 L CB 0.200 41.700 42.059 -0.932 0.000 1.117 11 L HN 0.251 nan 8.230 nan 0.000 0.456 12 P HA 0.046 nan 4.420 nan 0.000 0.265 12 P C -1.088 176.312 177.300 0.167 0.000 1.187 12 P CA 0.208 63.364 63.100 0.093 0.000 0.766 12 P CB 0.449 32.211 31.700 0.103 0.000 0.820 13 K N 2.295 122.736 120.400 0.069 0.000 2.208 13 K HA 0.546 4.865 4.320 -0.002 0.000 0.247 13 K C -0.241 176.324 176.600 -0.058 0.000 0.953 13 K CA -0.869 55.437 56.287 0.032 0.000 0.837 13 K CB 1.620 34.109 32.500 -0.018 0.000 1.131 13 K HN 0.373 nan 8.250 nan 0.000 0.431 14 I N 1.696 122.208 120.570 -0.097 0.000 2.321 14 I HA 0.191 4.360 4.170 -0.002 0.000 0.291 14 I C 0.550 176.523 176.117 -0.239 0.000 0.998 14 I CA -0.433 60.792 61.300 -0.125 0.000 1.227 14 I CB 1.481 39.427 38.000 -0.089 0.000 1.368 14 I HN 0.640 nan 8.210 nan 0.000 0.466 15 G N 7.600 116.184 108.800 -0.360 0.000 2.353 15 G HA2 0.529 4.488 3.960 -0.002 0.000 0.284 15 G HA3 0.529 4.488 3.960 -0.002 0.000 0.284 15 G C -0.381 174.426 174.900 -0.156 0.000 1.172 15 G CA -0.379 44.264 45.100 -0.761 0.000 0.854 15 G HN 0.387 nan 8.290 nan 0.000 0.485 16 I N 2.065 122.637 120.570 0.003 0.000 2.362 16 I HA 0.369 4.538 4.170 -0.002 0.000 0.289 16 I C 0.083 176.389 176.117 0.315 0.000 0.994 16 I CA -0.785 60.614 61.300 0.165 0.000 1.158 16 I CB 1.582 39.641 38.000 0.099 0.000 1.315 16 I HN 0.436 nan 8.210 nan 0.000 0.451 17 R N 7.451 128.107 120.500 0.260 0.000 2.272 17 R HA 0.374 4.713 4.340 -0.002 0.000 0.323 17 R C -2.512 173.831 176.300 0.072 0.000 1.002 17 R CA -1.505 54.700 56.100 0.176 0.000 0.900 17 R CB 1.459 31.854 30.300 0.158 0.000 1.151 17 R HN 0.356 nan 8.270 nan 0.000 0.507 18 P HA 0.049 nan 4.420 nan 0.000 0.288 18 P C -0.488 176.740 177.300 -0.121 0.000 1.363 18 P CA -0.338 62.734 63.100 -0.047 0.000 0.837 18 P CB 1.290 32.968 31.700 -0.036 0.000 0.981 19 T N 2.335 116.767 114.554 -0.203 0.000 2.928 19 T HA 0.730 5.079 4.350 -0.002 0.000 0.284 19 T C -0.011 174.461 174.700 -0.379 0.000 1.008 19 T CA -0.739 61.170 62.100 -0.319 0.000 1.057 19 T CB 1.420 70.003 68.868 -0.476 0.000 1.018 19 T HN 0.358 nan 8.240 nan 0.000 0.493 20 I N 0.049 120.389 120.570 -0.384 0.000 3.195 20 I HA 0.366 4.535 4.170 -0.002 0.000 0.313 20 I C -1.268 174.589 176.117 -0.434 0.000 1.237 20 I CA -1.078 60.013 61.300 -0.348 0.000 0.963 20 I CB 2.383 40.245 38.000 -0.229 0.000 1.278 20 I HN 0.714 nan 8.210 nan 0.000 0.460 21 D N 2.382 122.575 120.400 -0.345 0.000 2.383 21 D HA 0.143 4.782 4.640 -0.002 0.000 0.252 21 D C 0.921 177.041 176.300 -0.300 0.000 1.166 21 D CA 0.514 54.285 54.000 -0.381 0.000 0.879 21 D CB 1.918 42.655 40.800 -0.104 0.000 1.164 21 D HN 0.733 nan 8.370 nan 0.000 0.462 22 G N 4.232 112.768 108.800 -0.440 0.000 2.448 22 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.219 22 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.219 22 G C 0.935 175.892 174.900 0.095 0.000 1.127 22 G CA 0.018 45.085 45.100 -0.054 0.000 0.766 22 G HN 0.478 nan 8.290 nan 0.000 0.552 23 R N 1.212 121.807 120.500 0.159 0.000 2.483 23 R HA 0.197 4.536 4.340 -0.002 0.000 0.329 23 R C 0.639 176.974 176.300 0.058 0.000 0.961 23 R CA 0.175 56.352 56.100 0.127 0.000 1.041 23 R CB 0.312 30.701 30.300 0.149 0.000 0.930 23 R HN 0.320 nan 8.270 nan 0.000 0.413 24 R N 2.035 122.562 120.500 0.045 0.000 2.524 24 R HA 0.238 4.577 4.340 -0.002 0.000 0.236 24 R C 0.264 176.577 176.300 0.021 0.000 1.240 24 R CA -0.897 55.216 56.100 0.022 0.000 1.111 24 R CB 0.430 30.739 30.300 0.016 0.000 1.436 24 R HN 0.361 nan 8.270 nan 0.000 0.573 25 K N -0.599 119.809 120.400 0.012 0.000 3.160 25 K HA -0.215 4.104 4.320 -0.002 0.000 0.280 25 K C 0.283 176.890 176.600 0.012 0.000 1.154 25 K CA 1.120 57.414 56.287 0.011 0.000 0.822 25 K CB -1.589 30.919 32.500 0.013 0.000 1.239 25 K HN 1.092 nan 8.250 nan 0.000 0.489 26 G N -1.672 107.134 108.800 0.010 0.000 3.358 26 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.106 26 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.106 26 G C 0.684 175.589 174.900 0.008 0.000 1.614 26 G CA -0.120 44.986 45.100 0.010 0.000 1.046 26 G HN -0.027 nan 8.290 nan 0.000 0.320 27 V N 2.104 122.029 119.914 0.017 0.000 2.220 27 V HA -0.112 4.007 4.120 -0.002 0.000 0.246 27 V C 2.748 178.837 176.094 -0.008 0.000 1.049 27 V CA 2.886 65.195 62.300 0.014 0.000 1.003 27 V CB -0.688 31.158 31.823 0.038 0.000 0.634 27 V HN 0.493 nan 8.190 nan 0.000 0.444 28 R N 0.202 120.693 120.500 -0.014 0.000 2.096 28 R HA -0.254 4.085 4.340 -0.002 0.000 0.240 28 R C 2.236 178.513 176.300 -0.039 0.000 1.139 28 R CA 2.282 58.358 56.100 -0.039 0.000 0.952 28 R CB -0.322 29.955 30.300 -0.039 0.000 0.854 28 R HN 0.560 nan 8.270 nan 0.000 0.436 29 E N 0.058 120.243 120.200 -0.025 0.000 2.209 29 E HA -0.157 4.192 4.350 -0.002 0.000 0.196 29 E C 1.711 178.294 176.600 -0.029 0.000 0.993 29 E CA 1.693 58.078 56.400 -0.025 0.000 0.819 29 E CB 0.010 29.701 29.700 -0.015 0.000 0.745 29 E HN 0.497 nan 8.360 nan 0.000 0.477 30 S N -0.864 114.820 115.700 -0.028 0.000 2.575 30 S HA 0.134 4.603 4.470 -0.002 0.000 0.215 30 S C 1.229 175.801 174.600 -0.047 0.000 0.966 30 S CA -0.013 58.168 58.200 -0.030 0.000 0.911 30 S CB 0.208 63.396 63.200 -0.020 0.000 0.780 30 S HN 0.177 nan 8.310 nan 0.000 0.514 31 L N 0.101 121.289 121.223 -0.058 0.000 3.086 31 L HA 0.374 4.713 4.340 -0.002 0.000 0.274 31 L C 1.915 178.729 176.870 -0.093 0.000 1.184 31 L CA -0.062 54.728 54.840 -0.083 0.000 1.002 31 L CB 0.200 42.204 42.059 -0.091 0.000 1.383 31 L HN 0.105 nan 8.230 nan 0.000 0.582 32 E N 1.037 121.192 120.200 -0.074 0.000 2.038 32 E HA -0.286 4.063 4.350 -0.002 0.000 0.195 32 E C 1.669 178.227 176.600 -0.070 0.000 1.000 32 E CA 1.602 57.960 56.400 -0.070 0.000 0.803 32 E CB 0.220 29.888 29.700 -0.053 0.000 0.750 32 E HN 0.512 nan 8.360 nan 0.000 0.448 33 E N -0.021 120.141 120.200 -0.064 0.000 2.046 33 E HA -0.114 4.235 4.350 -0.002 0.000 0.190 33 E C 1.983 178.534 176.600 -0.082 0.000 0.982 33 E CA 1.471 57.835 56.400 -0.061 0.000 0.800 33 E CB 0.129 29.799 29.700 -0.050 0.000 0.756 33 E HN 0.115 nan 8.360 nan 0.000 0.449 34 T N 0.174 114.665 114.554 -0.106 0.000 2.652 34 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 34 T C 1.920 176.514 174.700 -0.177 0.000 1.039 34 T CA 1.921 63.928 62.100 -0.155 0.000 1.153 34 T CB -0.630 68.124 68.868 -0.189 0.000 0.863 34 T HN 0.224 nan 8.240 nan 0.000 0.428 35 T N 1.783 116.239 114.554 -0.163 0.000 2.708 35 T HA -0.055 4.294 4.350 -0.002 0.000 0.266 35 T C 1.994 176.629 174.700 -0.109 0.000 1.037 35 T CA 1.332 63.334 62.100 -0.164 0.000 1.146 35 T CB -0.358 68.415 68.868 -0.159 0.000 0.865 35 T HN 0.135 nan 8.240 nan 0.000 0.435 36 M N 1.822 121.373 119.600 -0.081 0.000 2.117 36 M HA -0.003 4.476 4.480 -0.002 0.000 0.262 36 M C 1.781 178.062 176.300 -0.032 0.000 1.065 36 M CA 1.481 56.754 55.300 -0.046 0.000 1.114 36 M CB -0.861 31.716 32.600 -0.038 0.000 1.361 36 M HN 0.208 nan 8.290 nan 0.000 0.408 37 N N -0.871 117.801 118.700 -0.047 0.000 2.120 37 N HA -0.182 4.557 4.740 -0.002 0.000 0.188 37 N C 1.805 177.308 175.510 -0.012 0.000 1.024 37 N CA 1.514 54.545 53.050 -0.031 0.000 0.852 37 N CB -0.183 38.274 38.487 -0.049 0.000 1.003 37 N HN 0.410 nan 8.380 nan 0.000 0.424 38 M N 0.979 120.551 119.600 -0.046 0.000 2.080 38 M HA -0.202 4.277 4.480 -0.002 0.000 0.260 38 M C 2.198 178.560 176.300 0.105 0.000 1.068 38 M CA 1.558 56.856 55.300 -0.002 0.000 1.109 38 M CB -0.087 32.419 32.600 -0.157 0.000 1.342 38 M HN 0.218 nan 8.290 nan 0.000 0.405 39 A N 0.347 123.200 122.820 0.055 0.000 1.883 39 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 39 A C 2.015 179.645 177.584 0.076 0.000 1.186 39 A CA 2.094 54.182 52.037 0.084 0.000 0.624 39 A CB -0.644 18.387 19.000 0.052 0.000 0.822 39 A HN 0.551 nan 8.150 nan 0.000 0.444 40 K N -0.354 120.074 120.400 0.047 0.000 2.097 40 K HA -0.041 4.278 4.320 -0.002 0.000 0.206 40 K C 2.271 178.895 176.600 0.040 0.000 1.049 40 K CA 1.043 57.349 56.287 0.032 0.000 0.933 40 K CB -0.338 32.172 32.500 0.017 0.000 0.717 40 K HN 0.448 nan 8.250 nan 0.000 0.442 41 A N 1.066 123.926 122.820 0.066 0.000 1.940 41 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 41 A C 2.348 179.971 177.584 0.066 0.000 1.176 41 A CA 1.434 53.516 52.037 0.076 0.000 0.631 41 A CB -0.579 18.498 19.000 0.129 0.000 0.814 41 A HN 0.078 nan 8.150 nan 0.000 0.446 42 V N -0.352 119.623 119.914 0.100 0.000 2.379 42 V HA -0.184 3.935 4.120 -0.002 0.000 0.245 42 V C 3.024 179.117 176.094 -0.001 0.000 1.044 42 V CA 1.688 64.018 62.300 0.051 0.000 1.036 42 V CB -1.156 30.737 31.823 0.117 0.000 0.664 42 V HN 0.605 nan 8.190 nan 0.000 0.453 43 A N -0.129 122.696 122.820 0.007 0.000 1.940 43 A HA -0.277 4.042 4.320 -0.002 0.000 0.219 43 A C 2.341 179.893 177.584 -0.053 0.000 1.176 43 A CA 2.270 54.290 52.037 -0.028 0.000 0.631 43 A CB -0.450 18.541 19.000 -0.016 0.000 0.814 43 A HN 0.531 nan 8.150 nan 0.000 0.446 44 K N -0.712 119.667 120.400 -0.034 0.000 1.984 44 K HA -0.129 4.190 4.320 -0.002 0.000 0.209 44 K C 1.983 178.543 176.600 -0.066 0.000 1.046 44 K CA 1.551 57.813 56.287 -0.043 0.000 0.934 44 K CB -0.362 32.127 32.500 -0.018 0.000 0.717 44 K HN 0.323 nan 8.250 nan 0.000 0.438 45 L N 1.804 122.991 121.223 -0.060 0.000 2.013 45 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 45 L C 2.072 178.870 176.870 -0.119 0.000 1.073 45 L CA 1.583 56.375 54.840 -0.080 0.000 0.753 45 L CB -0.358 41.648 42.059 -0.088 0.000 0.890 45 L HN 0.259 nan 8.230 nan 0.000 0.432 46 L N -0.894 120.250 121.223 -0.132 0.000 2.046 46 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 46 L C 2.500 179.194 176.870 -0.292 0.000 1.077 46 L CA 1.571 56.299 54.840 -0.185 0.000 0.747 46 L CB -0.661 41.304 42.059 -0.156 0.000 0.896 46 L HN 0.366 nan 8.230 nan 0.000 0.432 47 E N 0.105 120.147 120.200 -0.262 0.000 2.153 47 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 47 E C 1.752 178.098 176.600 -0.423 0.000 0.988 47 E CA 1.012 57.207 56.400 -0.341 0.000 0.811 47 E CB 0.055 29.633 29.700 -0.203 0.000 0.746 47 E HN 0.556 nan 8.360 nan 0.000 0.466 48 E N -0.066 119.983 120.200 -0.252 0.000 2.478 48 E HA 0.045 4.394 4.350 -0.002 0.000 0.194 48 E C 0.939 177.498 176.600 -0.068 0.000 1.045 48 E CA 0.155 56.486 56.400 -0.115 0.000 0.868 48 E CB 0.301 29.984 29.700 -0.029 0.000 0.885 48 E HN 0.185 nan 8.360 nan 0.000 0.505 49 N N 0.032 118.588 118.700 -0.240 0.000 2.113 49 N HA 0.080 4.819 4.740 -0.002 0.000 0.223 49 N C -0.687 174.729 175.510 -0.156 0.000 1.310 49 N CA 0.241 53.249 53.050 -0.071 0.000 0.896 49 N CB 2.167 40.623 38.487 -0.052 0.000 1.097 49 N HN -0.125 nan 8.380 nan 0.000 0.507 50 V N 2.234 121.827 119.914 -0.536 0.000 2.483 50 V HA 0.512 4.631 4.120 -0.002 0.000 0.297 50 V C -1.095 174.545 176.094 -0.757 0.000 1.027 50 V CA -0.583 61.468 62.300 -0.415 0.000 0.855 50 V CB 1.101 32.728 31.823 -0.327 0.000 0.995 50 V HN -0.086 nan 8.190 nan 0.000 0.424 51 F N 2.647 122.487 119.950 -0.184 0.000 2.561 51 F HA 0.656 5.182 4.527 -0.002 0.000 0.321 51 F C 0.094 175.793 175.800 -0.168 0.000 1.065 51 F CA -1.109 56.755 58.000 -0.227 0.000 0.934 51 F CB 1.239 40.156 39.000 -0.140 0.000 1.215 51 F HN 0.344 nan 8.300 nan 0.000 0.471 52 Y N 0.113 120.474 120.300 0.101 0.000 2.258 52 Y HA -0.011 4.538 4.550 -0.002 0.000 0.345 52 Y C 1.522 177.497 175.900 0.125 0.000 1.303 52 Y CA -0.461 57.689 58.100 0.084 0.000 1.537 52 Y CB 0.228 38.687 38.460 -0.003 0.000 1.383 52 Y HN 0.681 nan 8.280 nan 0.000 0.606 53 Y N 0.236 120.707 120.300 0.284 0.000 2.483 53 Y HA -0.176 4.373 4.550 -0.001 0.000 0.291 53 Y C 1.245 177.384 175.900 0.398 0.000 1.143 53 Y CA 0.873 59.131 58.100 0.264 0.000 1.289 53 Y CB -0.665 37.932 38.460 0.228 0.000 0.983 53 Y HN 0.540 nan 8.280 nan 0.000 0.556 54 N N 0.043 118.596 118.700 -0.245 0.000 2.268 54 N HA 0.203 4.942 4.740 -0.002 0.000 0.204 54 N C 1.433 176.794 175.510 -0.250 0.000 1.124 54 N CA 0.498 53.459 53.050 -0.148 0.000 0.838 54 N CB 0.258 38.510 38.487 -0.393 0.000 0.994 54 N HN 0.577 nan 8.380 nan 0.000 0.489 55 G N -0.190 108.300 108.800 -0.518 0.000 2.299 55 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.237 55 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.237 55 G C -0.136 174.531 174.900 -0.387 0.000 1.027 55 G CA 0.042 44.415 45.100 -1.211 0.000 0.619 55 G HN 0.485 nan 8.290 nan 0.000 0.513 56 Q N 2.421 122.156 119.800 -0.109 0.000 2.330 56 Q HA 0.322 4.661 4.340 -0.002 0.000 0.279 56 Q C -2.044 174.052 176.000 0.160 0.000 1.024 56 Q CA -0.887 54.962 55.803 0.077 0.000 0.900 56 Q CB 0.921 29.736 28.738 0.129 0.000 1.221 56 Q HN 0.368 nan 8.270 nan 0.000 0.396 57 P HA -0.051 nan 4.420 nan 0.000 0.271 57 P C -0.248 176.758 177.300 -0.491 0.000 1.218 57 P CA -0.083 62.806 63.100 -0.352 0.000 0.780 57 P CB 0.763 32.263 31.700 -0.333 0.000 0.901 58 V N 2.927 122.342 119.914 -0.831 0.000 2.901 58 V HA -0.051 4.068 4.120 -0.002 0.000 0.307 58 V C 0.451 176.316 176.094 -0.382 0.000 1.084 58 V CA 0.489 62.204 62.300 -0.976 0.000 1.184 58 V CB -0.265 31.121 31.823 -0.728 0.000 0.941 58 V HN 0.516 nan 8.190 nan 0.000 0.493 59 E N 4.887 125.021 120.200 -0.110 0.000 2.191 59 E HA 0.448 4.798 4.350 -0.002 0.000 0.278 59 E C -0.959 175.610 176.600 -0.052 0.000 0.972 59 E CA -0.608 55.780 56.400 -0.019 0.000 0.804 59 E CB 1.539 31.293 29.700 0.089 0.000 1.110 59 E HN 0.749 nan 8.360 nan 0.000 0.394 60 C N 2.147 121.403 119.300 -0.073 0.000 2.454 60 C HA 0.637 5.096 4.460 -0.002 0.000 0.336 60 C C -0.146 174.791 174.990 -0.089 0.000 1.189 60 C CA -0.727 58.235 59.018 -0.093 0.000 1.877 60 C CB 0.980 28.670 27.740 -0.083 0.000 2.348 60 C HN 0.453 nan 8.230 nan 0.000 0.508 61 V N 2.903 122.723 119.914 -0.157 0.000 2.604 61 V HA 0.542 4.661 4.120 -0.002 0.000 0.305 61 V C -0.380 175.675 176.094 -0.064 0.000 1.043 61 V CA -0.276 61.947 62.300 -0.129 0.000 0.888 61 V CB 1.651 33.337 31.823 -0.229 0.000 0.995 61 V HN 0.708 nan 8.190 nan 0.000 0.429 62 I N 3.229 123.850 120.570 0.084 0.000 2.433 62 I HA 0.617 4.786 4.170 -0.002 0.000 0.292 62 I C 0.725 176.995 176.117 0.255 0.000 1.001 62 I CA -0.754 60.648 61.300 0.169 0.000 1.119 62 I CB 1.899 39.953 38.000 0.089 0.000 1.289 62 I HN 0.733 nan 8.210 nan 0.000 0.438 63 A N 4.534 127.537 122.820 0.304 0.000 2.561 63 A HA -0.019 4.300 4.320 -0.002 0.000 0.234 63 A C 0.958 178.584 177.584 0.069 0.000 1.055 63 A CA 0.055 52.173 52.037 0.136 0.000 0.756 63 A CB 0.013 19.010 19.000 -0.006 0.000 0.986 63 A HN 0.819 nan 8.150 nan 0.000 0.505 64 D N 0.019 120.440 120.400 0.036 0.000 2.263 64 D HA -0.041 4.599 4.640 -0.002 0.000 0.208 64 D C 0.923 177.223 176.300 -0.000 0.000 0.971 64 D CA 2.036 56.048 54.000 0.020 0.000 0.867 64 D CB -0.096 40.712 40.800 0.012 0.000 0.929 64 D HN 0.822 nan 8.370 nan 0.000 0.492 65 T N -3.160 111.384 114.554 -0.017 0.000 2.821 65 T HA 0.349 4.698 4.350 -0.002 0.000 0.306 65 T C -0.234 174.438 174.700 -0.047 0.000 1.313 65 T CA -0.955 61.127 62.100 -0.031 0.000 1.012 65 T CB 1.417 70.263 68.868 -0.036 0.000 1.298 65 T HN -0.075 nan 8.240 nan 0.000 0.502 66 C N 1.556 120.820 119.300 -0.060 0.000 2.657 66 C HA 0.364 4.823 4.460 -0.002 0.000 0.420 66 C C 0.877 175.805 174.990 -0.103 0.000 1.323 66 C CA -0.545 58.421 59.018 -0.086 0.000 1.894 66 C CB -1.264 26.414 27.740 -0.104 0.000 2.681 66 C HN 0.695 nan 8.230 nan 0.000 0.613 67 I N 3.238 123.732 120.570 -0.126 0.000 2.301 67 I HA 0.297 4.466 4.170 -0.002 0.000 0.292 67 I C 1.230 177.235 176.117 -0.186 0.000 1.046 67 I CA 0.595 61.814 61.300 -0.135 0.000 1.282 67 I CB 0.643 38.568 38.000 -0.124 0.000 1.409 67 I HN 0.958 nan 8.210 nan 0.000 0.484 68 G N 4.163 112.865 108.800 -0.162 0.000 3.228 68 G HA2 0.552 4.511 3.960 -0.002 0.000 0.245 68 G HA3 0.552 4.511 3.960 -0.002 0.000 0.245 68 G C 0.329 175.149 174.900 -0.135 0.000 1.051 68 G CA 0.154 45.119 45.100 -0.224 0.000 0.809 68 G HN 0.772 nan 8.290 nan 0.000 0.531 69 G N -1.301 107.462 108.800 -0.062 0.000 2.550 69 G HA2 0.365 4.324 3.960 -0.002 0.000 0.293 69 G HA3 0.365 4.324 3.960 -0.002 0.000 0.293 69 G C 0.313 175.208 174.900 -0.008 0.000 1.402 69 G CA 0.333 45.443 45.100 0.016 0.000 0.784 69 G HN 0.311 nan 8.290 nan 0.000 0.482 70 V N 0.142 120.061 119.914 0.008 0.000 2.392 70 V HA -0.123 3.996 4.120 -0.002 0.000 0.249 70 V C 2.847 178.929 176.094 -0.020 0.000 1.059 70 V CA 3.251 65.547 62.300 -0.008 0.000 1.051 70 V CB -0.368 31.454 31.823 -0.001 0.000 0.658 70 V HN 0.744 nan 8.190 nan 0.000 0.455 71 K N 0.826 121.217 120.400 -0.015 0.000 2.009 71 K HA -0.222 4.098 4.320 -0.002 0.000 0.210 71 K C 1.970 178.548 176.600 -0.037 0.000 1.049 71 K CA 2.490 58.764 56.287 -0.021 0.000 0.929 71 K CB -0.549 31.943 32.500 -0.014 0.000 0.714 71 K HN 0.674 nan 8.250 nan 0.000 0.440 72 E N -0.643 119.530 120.200 -0.045 0.000 2.204 72 E HA -0.073 4.276 4.350 -0.002 0.000 0.194 72 E C 1.848 178.394 176.600 -0.090 0.000 0.989 72 E CA 0.841 57.202 56.400 -0.065 0.000 0.824 72 E CB -0.106 29.554 29.700 -0.068 0.000 0.756 72 E HN 0.441 nan 8.360 nan 0.000 0.477 73 A N 1.445 124.217 122.820 -0.079 0.000 1.897 73 A HA -0.021 4.298 4.320 -0.002 0.000 0.215 73 A C 2.384 179.907 177.584 -0.102 0.000 1.181 73 A CA 1.407 53.389 52.037 -0.093 0.000 0.620 73 A CB -0.550 18.415 19.000 -0.057 0.000 0.821 73 A HN 0.283 nan 8.150 nan 0.000 0.443 74 A N -0.279 122.500 122.820 -0.069 0.000 1.902 74 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 74 A C 1.934 179.471 177.584 -0.078 0.000 1.181 74 A CA 1.656 53.657 52.037 -0.059 0.000 0.623 74 A CB -0.451 18.528 19.000 -0.035 0.000 0.818 74 A HN 0.448 nan 8.150 nan 0.000 0.443 75 E N 0.011 120.163 120.200 -0.080 0.000 2.085 75 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 75 E C 2.336 178.851 176.600 -0.143 0.000 0.994 75 E CA 1.333 57.683 56.400 -0.082 0.000 0.801 75 E CB -0.577 29.082 29.700 -0.068 0.000 0.743 75 E HN 0.588 nan 8.360 nan 0.000 0.453 76 A N 1.357 124.040 122.820 -0.228 0.000 1.898 76 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 76 A C 2.420 179.655 177.584 -0.582 0.000 1.181 76 A CA 1.927 53.678 52.037 -0.478 0.000 0.620 76 A CB -0.502 18.186 19.000 -0.520 0.000 0.819 76 A HN 0.268 nan 8.150 nan 0.000 0.442 77 A N -0.196 122.440 122.820 -0.306 0.000 1.902 77 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 77 A C 1.980 179.532 177.584 -0.054 0.000 1.181 77 A CA 2.149 54.092 52.037 -0.157 0.000 0.623 77 A CB -0.460 18.501 19.000 -0.066 0.000 0.818 77 A HN 0.534 nan 8.150 nan 0.000 0.443 78 E N 0.471 120.640 120.200 -0.052 0.000 2.031 78 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 78 E C 2.000 178.625 176.600 0.042 0.000 0.994 78 E CA 1.993 58.394 56.400 0.002 0.000 0.800 78 E CB -0.312 29.383 29.700 -0.008 0.000 0.752 78 E HN 0.573 nan 8.360 nan 0.000 0.447 79 K N -0.568 119.846 120.400 0.024 0.000 2.009 79 K HA -0.164 4.155 4.320 -0.002 0.000 0.210 79 K C 2.288 179.057 176.600 0.281 0.000 1.049 79 K CA 1.803 58.161 56.287 0.119 0.000 0.929 79 K CB -0.492 32.074 32.500 0.110 0.000 0.714 79 K HN 0.248 nan 8.250 nan 0.000 0.440 80 F N 0.637 120.605 119.950 0.031 0.000 2.126 80 F HA -0.235 4.291 4.527 -0.002 0.000 0.299 80 F C 2.602 178.426 175.800 0.039 0.000 1.096 80 F CA 0.272 58.294 58.000 0.037 0.000 1.255 80 F CB -0.266 38.761 39.000 0.044 0.000 0.997 80 F HN 0.246 nan 8.300 nan 0.000 0.479 81 A N 1.403 124.369 122.820 0.242 0.000 1.883 81 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 81 A C 2.103 179.755 177.584 0.112 0.000 1.186 81 A CA 2.037 54.163 52.037 0.149 0.000 0.624 81 A CB -0.816 18.249 19.000 0.109 0.000 0.822 81 A HN 0.515 nan 8.150 nan 0.000 0.444 82 R N -1.134 119.429 120.500 0.106 0.000 2.240 82 R HA 0.105 4.444 4.340 -0.002 0.000 0.203 82 R C 0.840 177.184 176.300 0.073 0.000 1.011 82 R CA 1.031 57.177 56.100 0.077 0.000 1.007 82 R CB -0.121 30.218 30.300 0.064 0.000 0.911 82 R HN 0.354 nan 8.270 nan 0.000 0.468 83 E N 0.906 121.163 120.200 0.094 0.000 2.489 83 E HA 0.053 4.402 4.350 -0.002 0.000 0.193 83 E C 0.608 177.229 176.600 0.035 0.000 1.057 83 E CA 0.660 57.098 56.400 0.064 0.000 0.866 83 E CB 0.715 30.461 29.700 0.077 0.000 0.916 83 E HN 0.636 nan 8.360 nan 0.000 0.500 84 G N 1.591 110.420 108.800 0.047 0.000 2.212 84 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.255 84 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.255 84 G C 0.290 175.198 174.900 0.013 0.000 1.062 84 G CA 0.275 45.394 45.100 0.032 0.000 0.815 84 G HN 0.142 nan 8.290 nan 0.000 0.497 85 V N -0.040 119.875 119.914 0.003 0.000 2.555 85 V HA 0.554 4.673 4.120 -0.002 0.000 0.286 85 V C 1.556 177.657 176.094 0.012 0.000 1.044 85 V CA 1.240 63.503 62.300 -0.061 0.000 1.026 85 V CB 1.465 33.157 31.823 -0.218 0.000 0.981 85 V HN 0.687 nan 8.190 nan 0.000 0.480 86 G N 3.732 112.533 108.800 0.003 0.000 2.944 86 G HA2 0.359 4.318 3.960 -0.002 0.000 0.223 86 G HA3 0.359 4.318 3.960 -0.002 0.000 0.223 86 G C -0.058 174.855 174.900 0.022 0.000 1.071 86 G CA 0.166 45.283 45.100 0.028 0.000 0.806 86 G HN 0.506 nan 8.290 nan 0.000 0.538 87 V N 0.956 120.874 119.914 0.006 0.000 2.760 87 V HA 0.680 4.799 4.120 -0.002 0.000 0.309 87 V C -0.602 175.543 176.094 0.085 0.000 1.077 87 V CA -0.811 61.506 62.300 0.028 0.000 0.910 87 V CB 1.916 33.703 31.823 -0.060 0.000 1.008 87 V HN 0.296 nan 8.190 nan 0.000 0.424 88 S N 4.952 120.772 115.700 0.199 0.000 2.526 88 S HA 0.861 5.330 4.470 -0.002 0.000 0.293 88 S C -1.124 173.609 174.600 0.222 0.000 1.092 88 S CA -0.619 57.706 58.200 0.209 0.000 0.980 88 S CB 1.725 65.083 63.200 0.264 0.000 1.048 88 S HN 0.570 nan 8.310 nan 0.000 0.483 89 I N 2.551 123.227 120.570 0.177 0.000 2.512 89 I HA 0.298 4.467 4.170 -0.002 0.000 0.287 89 I C -0.471 175.737 176.117 0.153 0.000 1.069 89 I CA -0.435 60.934 61.300 0.115 0.000 1.056 89 I CB 2.477 40.546 38.000 0.114 0.000 1.229 89 I HN 0.626 nan 8.210 nan 0.000 0.429 90 T N 5.885 120.527 114.554 0.145 0.000 2.837 90 T HA 0.573 4.922 4.350 -0.002 0.000 0.285 90 T C -0.341 174.470 174.700 0.186 0.000 0.984 90 T CA -0.473 61.728 62.100 0.168 0.000 1.049 90 T CB 1.690 70.682 68.868 0.207 0.000 0.947 90 T HN 0.440 nan 8.240 nan 0.000 0.472 91 V N 0.516 120.501 119.914 0.118 0.000 2.841 91 V HA 0.992 5.111 4.120 -0.002 0.000 0.310 91 V C -0.594 175.436 176.094 -0.107 0.000 1.090 91 V CA -0.485 61.858 62.300 0.071 0.000 0.930 91 V CB 2.008 33.919 31.823 0.146 0.000 1.014 91 V HN 0.897 nan 8.190 nan 0.000 0.425 92 T N 4.014 118.445 114.554 -0.205 0.000 2.893 92 T HA 0.660 5.009 4.350 -0.002 0.000 0.337 92 T C -2.890 171.677 174.700 -0.222 0.000 1.587 92 T CA -0.162 61.784 62.100 -0.257 0.000 1.066 92 T CB 2.623 71.266 68.868 -0.375 0.000 1.414 92 T HN 0.695 nan 8.240 nan 0.000 0.488 93 P HA 0.316 nan 4.420 nan 0.000 0.282 93 P C 0.331 177.635 177.300 0.008 0.000 1.327 93 P CA 0.066 63.116 63.100 -0.084 0.000 0.949 93 P CB -0.163 31.353 31.700 -0.307 0.000 1.445 94 C N -3.213 116.058 119.300 -0.048 0.000 3.307 94 C HA 0.655 5.114 4.460 -0.002 0.000 0.350 94 C C -0.318 174.705 174.990 0.055 0.000 1.549 94 C CA -1.266 57.765 59.018 0.021 0.000 1.396 94 C CB 0.818 28.542 27.740 -0.026 0.000 1.970 94 C HN 0.289 nan 8.230 nan 0.000 0.441 95 W N 1.211 122.488 121.300 -0.039 0.000 2.261 95 W HA 0.572 5.230 4.660 -0.002 0.000 0.323 95 W C -1.040 175.410 176.519 -0.114 0.000 1.243 95 W CA -0.034 57.320 57.345 0.015 0.000 1.210 95 W CB 1.277 30.777 29.460 0.066 0.000 1.149 95 W HN 0.924 nan 8.180 nan 0.000 0.562 96 C N 4.705 123.317 119.300 -1.148 0.000 3.080 96 C HA 0.325 4.785 4.460 -0.002 0.000 0.307 96 C C -0.510 173.796 174.990 -1.139 0.000 1.311 96 C CA -0.744 57.591 59.018 -1.140 0.000 1.533 96 C CB 1.169 28.289 27.740 -1.034 0.000 1.970 96 C HN 0.538 nan 8.230 nan 0.000 0.467 97 Y N 2.178 122.180 120.300 -0.496 0.000 2.724 97 Y HA 0.353 4.901 4.550 -0.002 0.000 0.354 97 Y C 1.545 177.343 175.900 -0.170 0.000 1.270 97 Y CA 0.175 58.107 58.100 -0.280 0.000 1.902 97 Y CB -1.235 37.165 38.460 -0.100 0.000 1.981 97 Y HN 1.072 nan 8.280 nan 0.000 0.428 98 G N 1.812 110.547 108.800 -0.108 0.000 3.152 98 G HA2 -0.514 3.445 3.960 -0.002 0.000 0.407 98 G HA3 -0.514 3.445 3.960 -0.002 0.000 0.407 98 G C 1.751 176.606 174.900 -0.076 0.000 0.933 98 G CA 2.528 47.557 45.100 -0.118 0.000 0.773 98 G HN 0.594 nan 8.290 nan 0.000 1.074 99 T N -1.471 113.026 114.554 -0.095 0.000 2.802 99 T HA -0.151 4.198 4.350 -0.002 0.000 0.269 99 T C 1.940 176.611 174.700 -0.049 0.000 1.062 99 T CA 2.287 64.324 62.100 -0.105 0.000 1.133 99 T CB -0.408 68.410 68.868 -0.083 0.000 0.852 99 T HN 0.703 nan 8.240 nan 0.000 0.485 100 E N 0.887 121.089 120.200 0.004 0.000 2.268 100 E HA -0.054 4.295 4.350 -0.002 0.000 0.195 100 E C 2.187 178.790 176.600 0.005 0.000 0.995 100 E CA 1.476 57.892 56.400 0.027 0.000 0.836 100 E CB -0.075 29.688 29.700 0.104 0.000 0.763 100 E HN 0.895 nan 8.360 nan 0.000 0.491 101 T N -2.608 111.945 114.554 -0.001 0.000 3.044 101 T HA 0.243 4.592 4.350 -0.002 0.000 0.260 101 T C 0.766 175.486 174.700 0.033 0.000 1.019 101 T CA -0.358 61.737 62.100 -0.008 0.000 0.921 101 T CB 0.084 68.925 68.868 -0.045 0.000 1.053 101 T HN -0.138 nan 8.240 nan 0.000 0.533 102 M N 2.587 122.189 119.600 0.003 0.000 2.245 102 M HA 0.170 4.649 4.480 -0.002 0.000 0.312 102 M C 0.144 176.503 176.300 0.099 0.000 1.070 102 M CA 0.122 55.431 55.300 0.016 0.000 1.162 102 M CB 0.211 32.677 32.600 -0.223 0.000 1.448 102 M HN 0.067 nan 8.290 nan 0.000 0.446 103 D N 2.459 123.010 120.400 0.252 0.000 2.396 103 D HA 0.160 4.799 4.640 -0.002 0.000 0.225 103 D C 0.113 176.539 176.300 0.211 0.000 1.121 103 D CA -0.216 53.901 54.000 0.195 0.000 0.853 103 D CB 0.839 41.771 40.800 0.220 0.000 1.043 103 D HN 0.447 nan 8.370 nan 0.000 0.500 104 M N 1.722 121.386 119.600 0.107 0.000 2.563 104 M HA 0.027 4.506 4.480 -0.002 0.000 0.231 104 M C 0.235 176.559 176.300 0.040 0.000 1.136 104 M CA 0.047 55.393 55.300 0.077 0.000 1.026 104 M CB -0.719 31.897 32.600 0.027 0.000 1.597 104 M HN 0.294 nan 8.290 nan 0.000 0.495 105 D N 2.842 123.272 120.400 0.049 0.000 2.344 105 D HA 0.106 4.745 4.640 -0.002 0.000 0.253 105 D C -1.530 174.733 176.300 -0.062 0.000 1.255 105 D CA -1.821 52.174 54.000 -0.008 0.000 0.894 105 D CB 1.382 42.219 40.800 0.062 0.000 1.067 105 D HN 0.105 nan 8.370 nan 0.000 0.492 106 P HA -0.080 nan 4.420 nan 0.000 0.233 106 P C 0.172 177.352 177.300 -0.199 0.000 1.167 106 P CA 0.781 63.738 63.100 -0.238 0.000 0.770 106 P CB 0.028 31.534 31.700 -0.322 0.000 0.837 107 H N 0.153 119.257 119.070 0.058 0.000 2.538 107 H HA 0.304 4.859 4.556 -0.002 0.000 0.286 107 H C 0.914 176.270 175.328 0.047 0.000 1.035 107 H CA -0.473 55.601 56.048 0.043 0.000 1.169 107 H CB -0.391 29.393 29.762 0.035 0.000 1.417 107 H HN 0.249 nan 8.280 nan 0.000 0.567 108 I N -3.492 117.151 120.570 0.122 0.000 2.722 108 I HA 0.523 4.692 4.170 -0.002 0.000 0.295 108 I C -3.154 173.029 176.117 0.109 0.000 1.161 108 I CA -3.091 58.274 61.300 0.107 0.000 1.032 108 I CB 2.885 40.955 38.000 0.116 0.000 1.244 108 I HN -0.307 nan 8.210 nan 0.000 0.421 109 P HA 0.174 nan 4.420 nan 0.000 0.268 109 P C -1.507 176.013 177.300 0.367 0.000 1.204 109 P CA -0.013 63.190 63.100 0.171 0.000 0.768 109 P CB 0.422 32.078 31.700 -0.073 0.000 0.842 110 K N 1.389 122.043 120.400 0.423 0.000 2.464 110 K HA 0.905 5.224 4.320 -0.002 0.000 0.253 110 K C -1.537 174.996 176.600 -0.111 0.000 0.933 110 K CA -1.140 55.280 56.287 0.222 0.000 0.801 110 K CB 2.525 35.025 32.500 0.000 0.000 1.271 110 K HN 0.309 nan 8.250 nan 0.000 0.430 111 A N 1.621 124.156 122.820 -0.476 0.000 2.479 111 A HA 0.789 5.108 4.320 -0.002 0.000 0.296 111 A C -1.318 176.143 177.584 -0.206 0.000 1.121 111 A CA -0.832 50.827 52.037 -0.630 0.000 0.743 111 A CB 1.973 20.065 19.000 -1.514 0.000 1.323 111 A HN 0.406 nan 8.150 nan 0.000 0.415 112 V N -0.079 119.809 119.914 -0.042 0.000 2.760 112 V HA 0.556 4.676 4.120 -0.002 0.000 0.309 112 V C -1.550 174.713 176.094 0.281 0.000 1.077 112 V CA -0.293 62.094 62.300 0.145 0.000 0.910 112 V CB 1.878 33.809 31.823 0.179 0.000 1.008 112 V HN 0.931 nan 8.190 nan 0.000 0.424 113 W N 3.751 125.116 121.300 0.109 0.000 2.475 113 W HA 0.779 5.438 4.660 -0.002 0.000 0.320 113 W C 0.133 176.769 176.519 0.196 0.000 1.022 113 W CA -1.353 56.076 57.345 0.139 0.000 1.240 113 W CB 1.589 31.112 29.460 0.105 0.000 1.328 113 W HN 0.739 nan 8.180 nan 0.000 0.439 114 G N 5.522 114.447 108.800 0.207 0.000 2.377 114 G HA2 0.348 4.307 3.960 -0.002 0.000 0.316 114 G HA3 0.348 4.307 3.960 -0.002 0.000 0.316 114 G C -1.261 173.607 174.900 -0.054 0.000 1.115 114 G CA -0.741 44.395 45.100 0.060 0.000 0.952 114 G HN 0.506 nan 8.290 nan 0.000 0.441 115 F N 3.409 123.078 119.950 -0.469 0.000 2.608 115 F HA 0.076 4.602 4.527 -0.002 0.000 0.380 115 F C 0.847 176.651 175.800 0.007 0.000 1.083 115 F CA -0.466 57.308 58.000 -0.377 0.000 1.266 115 F CB 0.840 39.597 39.000 -0.405 0.000 1.076 115 F HN 0.423 nan 8.300 nan 0.000 0.574 116 N N 4.783 123.135 118.700 -0.581 0.000 2.968 116 N HA 0.224 4.963 4.740 -0.002 0.000 0.271 116 N C -0.323 174.845 175.510 -0.569 0.000 1.174 116 N CA 0.175 53.026 53.050 -0.332 0.000 1.096 116 N CB -0.121 38.133 38.487 -0.389 0.000 1.403 116 N HN 0.791 nan 8.380 nan 0.000 0.522 117 G N -0.453 108.200 108.800 -0.244 0.000 2.537 117 G HA2 0.340 4.299 3.960 -0.002 0.000 0.308 117 G HA3 0.340 4.299 3.960 -0.002 0.000 0.308 117 G C 0.817 175.777 174.900 0.099 0.000 1.237 117 G CA -0.432 44.681 45.100 0.023 0.000 0.968 117 G HN 0.318 nan 8.290 nan 0.000 0.481 118 T N -2.263 112.351 114.554 0.099 0.000 3.040 118 T HA 0.065 4.414 4.350 -0.002 0.000 0.252 118 T C 1.558 176.306 174.700 0.080 0.000 1.064 118 T CA 0.802 62.948 62.100 0.078 0.000 1.110 118 T CB 0.086 68.987 68.868 0.054 0.000 0.921 118 T HN 0.345 nan 8.240 nan 0.000 0.480 119 E N 1.069 121.324 120.200 0.092 0.000 2.204 119 E HA 0.096 4.445 4.350 -0.002 0.000 0.195 119 E C 0.710 177.353 176.600 0.071 0.000 0.990 119 E CA 0.848 57.291 56.400 0.071 0.000 0.821 119 E CB 0.080 29.819 29.700 0.064 0.000 0.750 119 E HN 0.347 nan 8.360 nan 0.000 0.477 120 R N -0.736 119.821 120.500 0.096 0.000 2.837 120 R HA 0.324 4.663 4.340 -0.002 0.000 0.271 120 R C -2.536 173.843 176.300 0.131 0.000 0.993 120 R CA -2.424 53.738 56.100 0.103 0.000 0.931 120 R CB 0.411 30.766 30.300 0.092 0.000 1.206 120 R HN -0.198 nan 8.270 nan 0.000 0.474 121 P HA 0.127 nan 4.420 nan 0.000 0.225 121 P C 0.827 178.288 177.300 0.268 0.000 1.768 121 P CA 0.147 63.361 63.100 0.189 0.000 0.943 121 P CB -0.110 31.689 31.700 0.165 0.000 1.936 122 G N 1.450 110.373 108.800 0.205 0.000 2.421 122 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.216 122 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.216 122 G C 1.459 176.482 174.900 0.205 0.000 1.171 122 G CA 0.716 45.934 45.100 0.196 0.000 0.775 122 G HN 0.385 nan 8.290 nan 0.000 0.543 123 A N -0.074 122.826 122.820 0.133 0.000 2.067 123 A HA 0.187 4.506 4.320 -0.002 0.000 0.219 123 A C 2.483 180.068 177.584 0.002 0.000 1.158 123 A CA 1.542 53.559 52.037 -0.034 0.000 0.661 123 A CB -0.268 18.599 19.000 -0.222 0.000 0.801 123 A HN 0.259 nan 8.150 nan 0.000 0.452 124 V N -1.558 118.439 119.914 0.138 0.000 2.591 124 V HA -0.212 3.907 4.120 -0.002 0.000 0.249 124 V C 2.254 178.590 176.094 0.404 0.000 1.053 124 V CA 1.744 64.165 62.300 0.202 0.000 1.068 124 V CB -1.006 30.920 31.823 0.171 0.000 0.689 124 V HN 0.744 nan 8.190 nan 0.000 0.462 125 Y N 0.918 121.427 120.300 0.349 0.000 2.163 125 Y HA -0.218 4.331 4.550 -0.001 0.000 0.288 125 Y C 2.223 178.166 175.900 0.072 0.000 1.136 125 Y CA 1.795 59.986 58.100 0.151 0.000 1.147 125 Y CB -0.316 38.112 38.460 -0.054 0.000 0.987 125 Y HN 0.209 nan 8.280 nan 0.000 0.509 126 L N 1.172 122.416 121.223 0.034 0.000 1.990 126 L HA -0.207 4.132 4.340 -0.002 0.000 0.213 126 L C 2.464 179.274 176.870 -0.100 0.000 1.072 126 L CA 2.576 57.396 54.840 -0.035 0.000 0.755 126 L CB -1.474 40.627 42.059 0.069 0.000 0.889 126 L HN 0.302 nan 8.230 nan 0.000 0.432 127 A N -0.788 121.999 122.820 -0.056 0.000 1.933 127 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 127 A C 2.419 179.980 177.584 -0.040 0.000 1.175 127 A CA 1.850 53.864 52.037 -0.040 0.000 0.628 127 A CB -1.178 17.801 19.000 -0.034 0.000 0.814 127 A HN 0.637 nan 8.150 nan 0.000 0.444 128 A N -0.888 121.917 122.820 -0.025 0.000 1.898 128 A HA 0.025 4.344 4.320 -0.002 0.000 0.216 128 A C 2.313 179.799 177.584 -0.164 0.000 1.181 128 A CA 1.676 53.710 52.037 -0.005 0.000 0.620 128 A CB -0.978 18.166 19.000 0.239 0.000 0.819 128 A HN 0.695 nan 8.150 nan 0.000 0.442 129 V N -0.011 119.661 119.914 -0.402 0.000 2.453 129 V HA -0.146 3.973 4.120 -0.002 0.000 0.247 129 V C 2.360 178.354 176.094 -0.168 0.000 1.048 129 V CA 1.774 63.810 62.300 -0.440 0.000 1.049 129 V CB -0.390 30.970 31.823 -0.773 0.000 0.672 129 V HN 0.577 nan 8.190 nan 0.000 0.457 130 L N 0.122 121.328 121.223 -0.028 0.000 2.046 130 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 130 L C 2.789 179.702 176.870 0.071 0.000 1.077 130 L CA 1.653 56.571 54.840 0.130 0.000 0.747 130 L CB -0.874 41.227 42.059 0.071 0.000 0.896 130 L HN 0.437 nan 8.230 nan 0.000 0.432 131 A N 0.305 123.123 122.820 -0.005 0.000 1.940 131 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 131 A C 2.380 179.944 177.584 -0.033 0.000 1.176 131 A CA 1.870 53.900 52.037 -0.012 0.000 0.631 131 A CB -1.210 17.777 19.000 -0.020 0.000 0.814 131 A HN 0.469 nan 8.150 nan 0.000 0.446 132 G N -1.982 106.757 108.800 -0.102 0.000 2.408 132 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 132 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 132 G C 1.479 176.281 174.900 -0.164 0.000 1.150 132 G CA 1.077 46.074 45.100 -0.172 0.000 0.776 132 G HN 0.606 nan 8.290 nan 0.000 0.542 133 Y N 1.108 121.393 120.300 -0.024 0.000 2.242 133 Y HA -0.072 4.476 4.550 -0.002 0.000 0.291 133 Y C 2.825 178.731 175.900 0.009 0.000 1.137 133 Y CA 1.024 59.121 58.100 -0.004 0.000 1.181 133 Y CB 0.128 38.587 38.460 -0.002 0.000 0.989 133 Y HN 0.131 nan 8.280 nan 0.000 0.527 134 N N -0.129 118.660 118.700 0.148 0.000 2.270 134 N HA -0.159 4.580 4.740 -0.002 0.000 0.181 134 N C 1.704 177.244 175.510 0.050 0.000 1.016 134 N CA 0.939 54.047 53.050 0.097 0.000 0.870 134 N CB -0.361 38.161 38.487 0.060 0.000 0.979 134 N HN 0.474 nan 8.380 nan 0.000 0.431 135 Q N 0.934 120.746 119.800 0.020 0.000 2.123 135 Q HA 0.042 4.381 4.340 -0.002 0.000 0.199 135 Q C 1.116 177.120 176.000 0.007 0.000 0.966 135 Q CA 1.062 56.864 55.803 -0.002 0.000 0.845 135 Q CB 0.224 28.949 28.738 -0.023 0.000 0.907 135 Q HN 0.232 nan 8.270 nan 0.000 0.439 136 K N -1.101 119.306 120.400 0.012 0.000 2.426 136 K HA 0.107 4.426 4.320 -0.002 0.000 0.193 136 K C 0.618 177.247 176.600 0.049 0.000 1.028 136 K CA 0.526 56.823 56.287 0.017 0.000 1.047 136 K CB 0.576 33.073 32.500 -0.005 0.000 0.821 136 K HN 0.373 nan 8.250 nan 0.000 0.513 137 G N 1.872 110.717 108.800 0.075 0.000 2.160 137 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.244 137 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.244 137 G C -0.197 174.765 174.900 0.103 0.000 1.022 137 G CA -0.250 44.901 45.100 0.085 0.000 0.741 137 G HN 0.194 nan 8.290 nan 0.000 0.508 138 L N 0.746 122.064 121.223 0.159 0.000 2.335 138 L HA 0.334 4.673 4.340 -0.002 0.000 0.268 138 L C -2.040 174.916 176.870 0.144 0.000 1.037 138 L CA -2.129 52.818 54.840 0.178 0.000 0.895 138 L CB 1.560 43.796 42.059 0.295 0.000 1.266 138 L HN -0.128 nan 8.230 nan 0.000 0.439 139 P HA 0.045 nan 4.420 nan 0.000 0.263 139 P C -0.659 176.577 177.300 -0.108 0.000 1.175 139 P CA 0.311 63.438 63.100 0.045 0.000 0.761 139 P CB 0.730 32.498 31.700 0.114 0.000 0.794 140 A N 2.873 125.568 122.820 -0.208 0.000 2.577 140 A HA 0.611 4.930 4.320 -0.002 0.000 0.297 140 A C -1.342 176.088 177.584 -0.256 0.000 1.060 140 A CA -0.504 51.366 52.037 -0.278 0.000 0.697 140 A CB 0.644 19.203 19.000 -0.735 0.000 1.281 140 A HN 0.247 nan 8.150 nan 0.000 0.402 141 F N 0.929 120.687 119.950 -0.319 0.000 2.375 141 F HA 0.601 5.127 4.527 -0.001 0.000 0.333 141 F C 1.220 176.921 175.800 -0.164 0.000 1.104 141 F CA 0.247 58.047 58.000 -0.334 0.000 1.149 141 F CB 1.828 40.491 39.000 -0.562 0.000 1.190 141 F HN 0.693 nan 8.300 nan 0.000 0.533 142 G N 2.687 111.582 108.800 0.159 0.000 2.470 142 G HA2 0.678 4.637 3.960 -0.002 0.000 0.320 142 G HA3 0.678 4.637 3.960 -0.002 0.000 0.320 142 G C -1.275 173.834 174.900 0.348 0.000 1.245 142 G CA -0.552 44.674 45.100 0.210 0.000 0.935 142 G HN 0.555 nan 8.290 nan 0.000 0.476 143 I N 2.083 122.855 120.570 0.337 0.000 2.410 143 I HA 0.288 4.457 4.170 -0.002 0.000 0.286 143 I C -1.480 174.922 176.117 0.475 0.000 1.009 143 I CA -0.880 60.618 61.300 0.331 0.000 1.111 143 I CB 2.004 40.121 38.000 0.195 0.000 1.262 143 I HN 0.441 nan 8.210 nan 0.000 0.443 144 Y N 5.589 126.015 120.300 0.209 0.000 2.329 144 Y HA 0.651 5.200 4.550 -0.001 0.000 0.328 144 Y C 0.295 176.272 175.900 0.128 0.000 0.992 144 Y CA -1.099 57.121 58.100 0.200 0.000 1.151 144 Y CB 1.767 40.310 38.460 0.138 0.000 1.150 144 Y HN 0.596 nan 8.280 nan 0.000 0.450 145 G N 4.665 113.373 108.800 -0.153 0.000 2.544 145 G HA2 0.169 4.128 3.960 -0.002 0.000 0.242 145 G HA3 0.169 4.128 3.960 -0.002 0.000 0.242 145 G C 0.378 174.957 174.900 -0.535 0.000 1.247 145 G CA -0.307 44.639 45.100 -0.258 0.000 0.840 145 G HN 0.863 nan 8.290 nan 0.000 0.578 146 K N -0.296 119.922 120.400 -0.302 0.000 2.400 146 K HA 0.109 4.428 4.320 -0.002 0.000 0.194 146 K C -0.490 175.983 176.600 -0.211 0.000 1.033 146 K CA 0.311 56.446 56.287 -0.254 0.000 1.021 146 K CB 0.510 32.932 32.500 -0.129 0.000 0.808 146 K HN 0.277 nan 8.250 nan 0.000 0.505 147 D N 1.928 122.209 120.400 -0.200 0.000 2.408 147 D HA 0.149 4.788 4.640 -0.002 0.000 0.243 147 D C -0.671 175.527 176.300 -0.170 0.000 1.075 147 D CA -0.599 53.315 54.000 -0.143 0.000 0.832 147 D CB 2.395 43.141 40.800 -0.091 0.000 1.162 147 D HN -0.185 nan 8.370 nan 0.000 0.515 148 V N 3.106 122.936 119.914 -0.140 0.000 2.539 148 V HA -0.114 4.005 4.120 -0.002 0.000 0.300 148 V C 0.754 176.771 176.094 -0.129 0.000 1.019 148 V CA 0.647 62.861 62.300 -0.144 0.000 1.160 148 V CB 0.024 31.805 31.823 -0.069 0.000 0.901 148 V HN 0.370 nan 8.190 nan 0.000 0.481 149 Q N 2.992 122.659 119.800 -0.222 0.000 2.226 149 Q HA 0.356 4.696 4.340 -0.002 0.000 0.256 149 Q C -0.774 175.271 176.000 0.076 0.000 0.962 149 Q CA -0.952 54.801 55.803 -0.082 0.000 0.887 149 Q CB 1.620 30.287 28.738 -0.118 0.000 1.282 149 Q HN 0.644 nan 8.270 nan 0.000 0.449 150 D N 0.771 121.273 120.400 0.170 0.000 2.313 150 D HA 0.224 4.863 4.640 -0.002 0.000 0.247 150 D C -0.436 176.032 176.300 0.279 0.000 1.094 150 D CA -0.119 53.989 54.000 0.180 0.000 0.925 150 D CB 0.915 41.779 40.800 0.107 0.000 1.188 150 D HN 0.610 nan 8.370 nan 0.000 0.430 151 A N 0.605 123.541 122.820 0.193 0.000 2.566 151 A HA 0.409 4.728 4.320 -0.002 0.000 0.245 151 A C 1.426 179.013 177.584 0.004 0.000 1.056 151 A CA 0.807 52.904 52.037 0.100 0.000 0.757 151 A CB -0.418 18.613 19.000 0.052 0.000 0.979 151 A HN 0.816 nan 8.150 nan 0.000 0.508 152 G N 1.761 110.478 108.800 -0.138 0.000 2.241 152 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.244 152 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.244 152 G C 0.235 175.096 174.900 -0.065 0.000 0.998 152 G CA 0.362 45.388 45.100 -0.123 0.000 0.621 152 G HN 1.056 nan 8.290 nan 0.000 0.519 153 D N 1.635 122.059 120.400 0.039 0.000 2.520 153 D HA 0.283 4.922 4.640 -0.002 0.000 0.243 153 D C 1.926 178.282 176.300 0.093 0.000 1.160 153 D CA 1.162 55.231 54.000 0.115 0.000 0.877 153 D CB 0.857 41.801 40.800 0.240 0.000 1.150 153 D HN 0.484 nan 8.370 nan 0.000 0.494 154 T N 0.296 114.895 114.554 0.074 0.000 3.065 154 T HA 0.063 4.412 4.350 -0.002 0.000 0.252 154 T C 0.786 175.566 174.700 0.132 0.000 1.099 154 T CA -0.229 61.918 62.100 0.079 0.000 1.063 154 T CB -0.202 68.690 68.868 0.040 0.000 0.948 154 T HN 0.311 nan 8.240 nan 0.000 0.506 155 N N 1.030 119.809 118.700 0.133 0.000 2.508 155 N HA 0.367 5.106 4.740 -0.002 0.000 0.264 155 N C -0.831 174.786 175.510 0.178 0.000 1.216 155 N CA -0.296 52.825 53.050 0.119 0.000 0.943 155 N CB 0.726 39.265 38.487 0.088 0.000 1.113 155 N HN 0.297 nan 8.380 nan 0.000 0.447 156 I N 2.949 123.585 120.570 0.111 0.000 2.339 156 I HA 0.286 4.455 4.170 -0.002 0.000 0.290 156 I C -2.086 174.035 176.117 0.006 0.000 0.994 156 I CA -2.119 59.227 61.300 0.076 0.000 1.191 156 I CB 1.485 39.438 38.000 -0.078 0.000 1.343 156 I HN 0.251 nan 8.210 nan 0.000 0.458 157 P HA -0.028 nan 4.420 nan 0.000 0.270 157 P C 0.534 177.790 177.300 -0.074 0.000 1.221 157 P CA -0.084 63.003 63.100 -0.023 0.000 0.788 157 P CB 0.666 32.353 31.700 -0.022 0.000 0.904 158 E N 1.297 121.457 120.200 -0.067 0.000 2.106 158 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 158 E C 1.303 177.837 176.600 -0.109 0.000 0.984 158 E CA 1.418 57.771 56.400 -0.079 0.000 0.806 158 E CB -0.544 29.122 29.700 -0.057 0.000 0.750 158 E HN 0.603 nan 8.360 nan 0.000 0.458 159 D N 0.388 120.721 120.400 -0.111 0.000 2.178 159 D HA -0.100 4.539 4.640 -0.002 0.000 0.202 159 D C 1.980 178.166 176.300 -0.190 0.000 0.974 159 D CA 0.570 54.489 54.000 -0.136 0.000 0.841 159 D CB -0.566 40.166 40.800 -0.114 0.000 0.953 159 D HN 0.043 nan 8.370 nan 0.000 0.478 160 V N 0.608 120.401 119.914 -0.202 0.000 2.379 160 V HA -0.164 3.955 4.120 -0.002 0.000 0.245 160 V C 2.573 178.454 176.094 -0.355 0.000 1.044 160 V CA 1.459 63.568 62.300 -0.318 0.000 1.036 160 V CB -0.519 31.061 31.823 -0.403 0.000 0.664 160 V HN 0.123 nan 8.190 nan 0.000 0.453 161 K N 0.101 120.337 120.400 -0.274 0.000 2.020 161 K HA -0.285 4.034 4.320 -0.002 0.000 0.212 161 K C 2.248 178.730 176.600 -0.197 0.000 1.050 161 K CA 2.137 58.288 56.287 -0.227 0.000 0.929 161 K CB -0.257 32.151 32.500 -0.153 0.000 0.714 161 K HN 0.546 nan 8.250 nan 0.000 0.443 162 E N 1.225 121.315 120.200 -0.183 0.000 2.097 162 E HA -0.247 4.102 4.350 -0.002 0.000 0.196 162 E C 1.756 178.218 176.600 -0.230 0.000 1.000 162 E CA 1.600 57.896 56.400 -0.174 0.000 0.804 162 E CB 0.154 29.756 29.700 -0.165 0.000 0.740 162 E HN 0.185 nan 8.360 nan 0.000 0.454 163 K N -0.002 120.195 120.400 -0.338 0.000 2.057 163 K HA -0.082 4.237 4.320 -0.002 0.000 0.206 163 K C 2.294 178.802 176.600 -0.153 0.000 1.050 163 K CA 1.056 57.045 56.287 -0.496 0.000 0.935 163 K CB -0.062 32.033 32.500 -0.676 0.000 0.715 163 K HN 0.185 nan 8.250 nan 0.000 0.439 164 L N 0.831 121.955 121.223 -0.166 0.000 2.017 164 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 164 L C 2.349 179.215 176.870 -0.007 0.000 1.073 164 L CA 1.256 56.048 54.840 -0.080 0.000 0.745 164 L CB -0.404 41.531 42.059 -0.208 0.000 0.894 164 L HN 0.182 nan 8.230 nan 0.000 0.432 165 I N -0.508 120.018 120.570 -0.074 0.000 2.226 165 I HA -0.316 3.853 4.170 -0.002 0.000 0.245 165 I C 2.831 178.918 176.117 -0.051 0.000 1.100 165 I CA 1.248 62.507 61.300 -0.069 0.000 1.374 165 I CB -0.319 37.633 38.000 -0.081 0.000 1.057 165 I HN 0.257 nan 8.210 nan 0.000 0.413 166 R N 0.824 121.306 120.500 -0.030 0.000 2.073 166 R HA -0.228 4.111 4.340 -0.002 0.000 0.234 166 R C 2.438 178.722 176.300 -0.027 0.000 1.134 166 R CA 1.690 57.784 56.100 -0.010 0.000 0.952 166 R CB -0.492 29.829 30.300 0.036 0.000 0.850 166 R HN 0.223 nan 8.270 nan 0.000 0.433 167 F N 1.137 121.035 119.950 -0.087 0.000 2.069 167 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 167 F C 2.086 177.743 175.800 -0.239 0.000 1.113 167 F CA 1.749 59.586 58.000 -0.272 0.000 1.214 167 F CB -0.734 38.115 39.000 -0.252 0.000 0.978 167 F HN 0.154 nan 8.300 nan 0.000 0.474 168 A N 0.550 123.258 122.820 -0.187 0.000 1.865 168 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 168 A C 2.294 179.704 177.584 -0.291 0.000 1.191 168 A CA 2.133 54.021 52.037 -0.248 0.000 0.623 168 A CB -0.837 18.098 19.000 -0.108 0.000 0.826 168 A HN 0.485 nan 8.150 nan 0.000 0.444 169 K N -0.471 119.804 120.400 -0.208 0.000 2.032 169 K HA -0.132 4.187 4.320 -0.002 0.000 0.209 169 K C 2.378 178.850 176.600 -0.213 0.000 1.048 169 K CA 1.291 57.477 56.287 -0.169 0.000 0.927 169 K CB -0.396 32.041 32.500 -0.106 0.000 0.712 169 K HN 0.458 nan 8.250 nan 0.000 0.441 170 A N 1.286 123.937 122.820 -0.281 0.000 1.877 170 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 170 A C 2.478 179.832 177.584 -0.383 0.000 1.186 170 A CA 1.991 53.840 52.037 -0.315 0.000 0.620 170 A CB -1.313 17.480 19.000 -0.344 0.000 0.822 170 A HN 0.440 nan 8.150 nan 0.000 0.443 171 G N -0.161 108.278 108.800 -0.602 0.000 2.440 171 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.218 171 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.218 171 G C 1.505 176.228 174.900 -0.295 0.000 1.154 171 G CA 1.316 46.077 45.100 -0.565 0.000 0.767 171 G HN 0.549 nan 8.290 nan 0.000 0.552 172 L N 1.306 122.383 121.223 -0.243 0.000 2.083 172 L HA 0.201 4.540 4.340 -0.002 0.000 0.209 172 L C 3.004 179.842 176.870 -0.054 0.000 1.083 172 L CA 2.069 56.845 54.840 -0.107 0.000 0.752 172 L CB -0.675 41.331 42.059 -0.088 0.000 0.899 172 L HN 0.225 nan 8.230 nan 0.000 0.433 173 A N -1.083 121.683 122.820 -0.089 0.000 1.902 173 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 173 A C 2.260 179.819 177.584 -0.041 0.000 1.181 173 A CA 1.984 53.993 52.037 -0.047 0.000 0.623 173 A CB -1.070 17.884 19.000 -0.077 0.000 0.818 173 A HN 0.308 nan 8.150 nan 0.000 0.443 174 V N -0.234 119.622 119.914 -0.096 0.000 2.307 174 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 174 V C 3.066 179.141 176.094 -0.033 0.000 1.045 174 V CA 1.891 64.144 62.300 -0.077 0.000 1.024 174 V CB -1.193 30.561 31.823 -0.114 0.000 0.651 174 V HN 0.612 nan 8.190 nan 0.000 0.449 175 A N -0.575 122.224 122.820 -0.035 0.000 1.940 175 A HA -0.235 4.084 4.320 -0.002 0.000 0.219 175 A C 2.220 179.815 177.584 0.018 0.000 1.176 175 A CA 1.969 54.005 52.037 -0.002 0.000 0.631 175 A CB -0.492 18.511 19.000 0.003 0.000 0.814 175 A HN 0.402 nan 8.150 nan 0.000 0.446 176 M N -0.940 118.678 119.600 0.030 0.000 2.149 176 M HA -0.124 4.355 4.480 -0.002 0.000 0.261 176 M C 2.204 178.505 176.300 0.001 0.000 1.064 176 M CA 1.562 56.886 55.300 0.041 0.000 1.102 176 M CB -1.151 31.488 32.600 0.065 0.000 1.369 176 M HN 0.484 nan 8.290 nan 0.000 0.408 177 M N -0.553 119.054 119.600 0.011 0.000 2.254 177 M HA -0.083 4.396 4.480 -0.002 0.000 0.265 177 M C 0.450 176.746 176.300 -0.006 0.000 1.066 177 M CA 0.684 55.989 55.300 0.008 0.000 1.123 177 M CB -0.236 32.400 32.600 0.061 0.000 1.388 177 M HN 0.053 nan 8.290 nan 0.000 0.425 178 K N 1.105 121.505 120.400 -0.001 0.000 2.484 178 K HA 0.102 4.421 4.320 -0.002 0.000 0.280 178 K C 1.044 177.639 176.600 -0.007 0.000 1.013 178 K CA 0.638 56.922 56.287 -0.004 0.000 1.029 178 K CB -0.012 32.488 32.500 -0.000 0.000 0.902 178 K HN 0.466 nan 8.250 nan 0.000 0.481 179 G N 1.877 110.674 108.800 -0.006 0.000 2.234 179 G HA2 -0.248 3.712 3.960 -0.002 0.000 0.260 179 G HA3 -0.248 3.712 3.960 -0.002 0.000 0.260 179 G C 0.052 174.942 174.900 -0.015 0.000 0.987 179 G CA 0.066 45.163 45.100 -0.004 0.000 0.625 179 G HN 0.460 nan 8.290 nan 0.000 0.532 180 K N 0.890 121.264 120.400 -0.044 0.000 2.098 180 K HA 0.673 4.992 4.320 -0.002 0.000 0.244 180 K C 0.315 176.883 176.600 -0.054 0.000 1.014 180 K CA 0.025 56.254 56.287 -0.098 0.000 0.917 180 K CB 1.220 33.596 32.500 -0.208 0.000 1.072 180 K HN 0.316 nan 8.250 nan 0.000 0.477 181 S N 0.250 115.906 115.700 -0.073 0.000 2.568 181 S HA 0.353 4.822 4.470 -0.002 0.000 0.302 181 S C -1.060 173.498 174.600 -0.070 0.000 1.082 181 S CA -0.800 57.364 58.200 -0.061 0.000 1.009 181 S CB 0.973 64.130 63.200 -0.070 0.000 1.069 181 S HN 0.528 nan 8.310 nan 0.000 0.500 182 Y N 2.167 122.332 120.300 -0.225 0.000 2.331 182 Y HA 0.624 5.174 4.550 -0.001 0.000 0.338 182 Y C -1.044 174.670 175.900 -0.310 0.000 0.992 182 Y CA -1.259 56.677 58.100 -0.274 0.000 1.121 182 Y CB 0.775 38.913 38.460 -0.537 0.000 1.184 182 Y HN 0.572 nan 8.280 nan 0.000 0.469 183 L N 6.435 127.119 121.223 -0.898 0.000 2.265 183 L HA 0.460 4.799 4.340 -0.002 0.000 0.289 183 L C -0.464 175.956 176.870 -0.749 0.000 1.033 183 L CA 0.027 54.498 54.840 -0.615 0.000 0.814 183 L CB 1.062 42.936 42.059 -0.309 0.000 1.203 183 L HN 0.648 nan 8.230 nan 0.000 0.423 184 S N 6.409 121.842 115.700 -0.446 0.000 2.430 184 S HA 0.560 5.029 4.470 -0.002 0.000 0.289 184 S C -0.244 174.303 174.600 -0.088 0.000 1.143 184 S CA -0.574 57.519 58.200 -0.177 0.000 1.067 184 S CB -0.126 63.062 63.200 -0.019 0.000 0.964 184 S HN 0.543 nan 8.310 nan 0.000 0.485 185 I N 5.647 126.161 120.570 -0.093 0.000 2.330 185 I HA 0.560 4.729 4.170 -0.002 0.000 0.286 185 I C 0.892 176.894 176.117 -0.191 0.000 1.025 185 I CA -0.162 61.109 61.300 -0.048 0.000 1.197 185 I CB 0.498 38.555 38.000 0.095 0.000 1.358 185 I HN 0.963 nan 8.210 nan 0.000 0.467 186 G N 4.080 112.802 108.800 -0.130 0.000 2.548 186 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.208 186 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.208 186 G C -0.529 174.334 174.900 -0.061 0.000 1.308 186 G CA -0.016 44.981 45.100 -0.170 0.000 0.924 186 G HN 0.605 nan 8.290 nan 0.000 0.540 187 S N -2.649 113.015 115.700 -0.061 0.000 3.728 187 S HA 0.739 5.208 4.470 -0.002 0.000 0.253 187 S C 0.606 175.197 174.600 -0.015 0.000 1.032 187 S CA 0.472 58.670 58.200 -0.003 0.000 1.323 187 S CB 0.794 63.996 63.200 0.002 0.000 1.223 187 S HN 1.509 nan 8.310 nan 0.000 0.728 188 V N 2.177 122.091 119.914 -0.001 0.000 2.872 188 V HA 0.321 4.440 4.120 -0.002 0.000 0.307 188 V C 0.324 176.408 176.094 -0.017 0.000 1.072 188 V CA 0.267 62.566 62.300 -0.003 0.000 1.148 188 V CB 1.190 33.013 31.823 0.000 0.000 0.954 188 V HN 0.667 nan 8.190 nan 0.000 0.490 189 S N 5.202 120.894 115.700 -0.013 0.000 2.530 189 S HA 0.503 4.972 4.470 -0.002 0.000 0.322 189 S C 0.124 174.723 174.600 -0.002 0.000 1.085 189 S CA -0.633 57.560 58.200 -0.012 0.000 1.096 189 S CB 0.068 63.261 63.200 -0.012 0.000 0.988 189 S HN 0.714 nan 8.310 nan 0.000 0.466 190 M N 3.693 123.293 119.600 0.000 0.000 2.210 190 M HA -0.232 4.247 4.480 -0.002 0.000 0.198 190 M C 1.040 177.336 176.300 -0.008 0.000 0.319 190 M CA 0.969 56.269 55.300 -0.000 0.000 0.399 190 M CB -2.161 30.439 32.600 0.001 0.000 1.227 190 M HN 1.162 nan 8.290 nan 0.000 0.931 191 G N 0.298 109.093 108.800 -0.009 0.000 2.187 191 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.261 191 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.261 191 G C 0.040 174.924 174.900 -0.025 0.000 1.000 191 G CA 0.383 45.475 45.100 -0.015 0.000 0.718 191 G HN 0.706 nan 8.290 nan 0.000 0.519 192 I N 0.919 121.473 120.570 -0.028 0.000 2.505 192 I HA 0.277 4.447 4.170 -0.002 0.000 0.287 192 I C 1.979 178.069 176.117 -0.045 0.000 1.104 192 I CA 0.164 61.435 61.300 -0.048 0.000 1.387 192 I CB 0.855 38.828 38.000 -0.045 0.000 1.404 192 I HN 0.207 nan 8.210 nan 0.000 0.528 193 A N 5.736 128.520 122.820 -0.061 0.000 1.958 193 A HA -0.189 4.130 4.320 -0.002 0.000 0.221 193 A C 2.216 179.762 177.584 -0.063 0.000 1.178 193 A CA 2.112 54.113 52.037 -0.061 0.000 0.642 193 A CB -0.873 18.082 19.000 -0.076 0.000 0.816 193 A HN 0.896 nan 8.150 nan 0.000 0.453 194 G N -0.717 108.040 108.800 -0.071 0.000 2.679 194 G HA2 0.034 3.993 3.960 -0.002 0.000 0.212 194 G HA3 0.034 3.993 3.960 -0.002 0.000 0.212 194 G C 1.507 176.394 174.900 -0.021 0.000 1.137 194 G CA 1.224 46.285 45.100 -0.065 0.000 0.787 194 G HN 0.880 nan 8.290 nan 0.000 0.534 195 S N -0.563 115.136 115.700 -0.002 0.000 2.575 195 S HA 0.288 4.758 4.470 -0.002 0.000 0.215 195 S C 0.520 175.135 174.600 0.026 0.000 0.966 195 S CA -0.357 57.856 58.200 0.021 0.000 0.911 195 S CB 0.380 63.592 63.200 0.021 0.000 0.780 195 S HN -0.057 nan 8.310 nan 0.000 0.514 196 V N 2.563 122.487 119.914 0.016 0.000 2.498 196 V HA 0.306 4.425 4.120 -0.002 0.000 0.279 196 V C -0.015 176.118 176.094 0.066 0.000 1.048 196 V CA -0.591 61.731 62.300 0.036 0.000 0.967 196 V CB 1.489 33.321 31.823 0.015 0.000 0.988 196 V HN 0.312 nan 8.190 nan 0.000 0.473 197 V N 6.232 126.215 119.914 0.116 0.000 2.368 197 V HA 0.244 4.363 4.120 -0.002 0.000 0.266 197 V C 0.249 176.471 176.094 0.214 0.000 1.045 197 V CA -0.361 62.041 62.300 0.170 0.000 0.899 197 V CB 0.958 32.898 31.823 0.195 0.000 1.006 197 V HN 0.883 nan 8.190 nan 0.000 0.470 198 Q N 4.030 123.995 119.800 0.274 0.000 2.465 198 Q HA 0.259 4.599 4.340 -0.002 0.000 0.237 198 Q C 0.716 176.948 176.000 0.386 0.000 1.051 198 Q CA -0.294 55.654 55.803 0.241 0.000 0.874 198 Q CB 1.222 30.044 28.738 0.140 0.000 1.207 198 Q HN 0.721 nan 8.270 nan 0.000 0.508 199 E N 1.458 121.854 120.200 0.326 0.000 2.171 199 E HA -0.243 4.106 4.350 -0.002 0.000 0.197 199 E C 0.490 177.270 176.600 0.301 0.000 0.997 199 E CA 1.213 57.814 56.400 0.336 0.000 0.810 199 E CB 0.240 30.077 29.700 0.228 0.000 0.738 199 E HN 0.554 nan 8.360 nan 0.000 0.467 200 D N 0.173 120.717 120.400 0.240 0.000 2.133 200 D HA -0.174 4.465 4.640 -0.002 0.000 0.195 200 D C 1.477 177.929 176.300 0.254 0.000 0.997 200 D CA 0.794 54.917 54.000 0.206 0.000 0.840 200 D CB -0.259 40.650 40.800 0.182 0.000 0.947 200 D HN 0.106 nan 8.370 nan 0.000 0.452 201 F N 0.331 120.350 119.950 0.116 0.000 2.031 201 F HA -0.163 4.363 4.527 -0.002 0.000 0.295 201 F C 1.932 177.731 175.800 -0.003 0.000 1.133 201 F CA 1.316 59.324 58.000 0.012 0.000 1.188 201 F CB -0.810 38.012 39.000 -0.298 0.000 0.974 201 F HN -0.102 nan 8.300 nan 0.000 0.473 202 F N 0.937 120.790 119.950 -0.161 0.000 2.120 202 F HA -0.268 4.259 4.527 -0.001 0.000 0.300 202 F C 2.824 178.526 175.800 -0.163 0.000 1.095 202 F CA 2.129 59.976 58.000 -0.255 0.000 1.249 202 F CB -1.180 37.785 39.000 -0.060 0.000 0.995 202 F HN 0.173 nan 8.300 nan 0.000 0.480 203 Q N 0.301 120.177 119.800 0.126 0.000 2.020 203 Q HA -0.174 4.165 4.340 -0.002 0.000 0.198 203 Q C 1.849 177.848 176.000 -0.002 0.000 0.974 203 Q CA 1.640 57.481 55.803 0.064 0.000 0.829 203 Q CB -0.080 28.710 28.738 0.085 0.000 0.894 203 Q HN 0.338 nan 8.270 nan 0.000 0.433 204 N N -0.863 117.839 118.700 0.003 0.000 2.333 204 N HA -0.066 4.674 4.740 -0.002 0.000 0.178 204 N C 1.262 176.671 175.510 -0.167 0.000 1.018 204 N CA 0.937 53.947 53.050 -0.068 0.000 0.882 204 N CB -0.061 38.393 38.487 -0.056 0.000 0.984 204 N HN 0.323 nan 8.380 nan 0.000 0.434 205 Y N 0.478 120.658 120.300 -0.201 0.000 2.436 205 Y HA 0.261 4.809 4.550 -0.003 0.000 0.288 205 Y C 1.949 177.696 175.900 -0.255 0.000 1.112 205 Y CA 0.526 58.493 58.100 -0.222 0.000 1.220 205 Y CB 0.272 38.564 38.460 -0.280 0.000 1.073 205 Y HN -0.092 nan 8.280 nan 0.000 0.552 206 L N -2.071 119.034 121.223 -0.198 0.000 2.701 206 L HA 0.365 4.704 4.340 -0.002 0.000 0.238 206 L C 1.328 178.166 176.870 -0.053 0.000 1.106 206 L CA 0.496 55.259 54.840 -0.128 0.000 0.898 206 L CB 0.156 42.095 42.059 -0.201 0.000 1.188 206 L HN 0.243 nan 8.230 nan 0.000 0.508 207 G N 1.449 110.219 108.800 -0.051 0.000 2.221 207 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.265 207 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.265 207 G C 0.049 174.950 174.900 0.003 0.000 1.041 207 G CA 0.385 45.469 45.100 -0.026 0.000 0.807 207 G HN 0.243 nan 8.290 nan 0.000 0.502 208 M N -1.084 118.538 119.600 0.036 0.000 2.654 208 M HA 0.607 5.086 4.480 -0.002 0.000 0.310 208 M C 0.945 177.285 176.300 0.067 0.000 1.211 208 M CA -0.718 54.623 55.300 0.068 0.000 0.947 208 M CB 1.452 34.143 32.600 0.151 0.000 1.647 208 M HN 0.166 nan 8.290 nan 0.000 0.481 209 R N 0.809 121.326 120.500 0.028 0.000 2.758 209 R HA 0.505 4.844 4.340 -0.002 0.000 0.265 209 R C -0.948 175.311 176.300 -0.069 0.000 1.016 209 R CA -0.945 55.156 56.100 0.002 0.000 1.040 209 R CB 0.966 31.264 30.300 -0.004 0.000 1.152 209 R HN 0.576 nan 8.270 nan 0.000 0.503 210 N N 1.609 120.251 118.700 -0.096 0.000 2.442 210 N HA 0.185 4.924 4.740 -0.002 0.000 0.274 210 N C -1.163 174.156 175.510 -0.317 0.000 1.002 210 N CA -0.397 52.484 53.050 -0.280 0.000 0.910 210 N CB 2.050 40.371 38.487 -0.276 0.000 1.244 210 N HN 0.379 nan 8.380 nan 0.000 0.492 211 E N 1.843 121.786 120.200 -0.428 0.000 2.183 211 E HA 0.383 4.732 4.350 -0.002 0.000 0.271 211 E C -0.941 175.391 176.600 -0.447 0.000 0.919 211 E CA -0.462 55.772 56.400 -0.276 0.000 0.781 211 E CB 1.750 31.364 29.700 -0.143 0.000 1.140 211 E HN 0.401 nan 8.360 nan 0.000 0.402 212 Y N -0.105 120.186 120.300 -0.015 0.000 2.425 212 Y HA 0.544 5.093 4.550 -0.002 0.000 0.344 212 Y C -0.223 175.679 175.900 0.003 0.000 0.969 212 Y CA -1.038 57.056 58.100 -0.009 0.000 1.052 212 Y CB 2.173 40.632 38.460 -0.001 0.000 1.215 212 Y HN 0.178 nan 8.280 nan 0.000 0.451 213 V N 3.690 123.696 119.914 0.153 0.000 2.655 213 V HA 0.255 4.374 4.120 -0.002 0.000 0.301 213 V C -1.023 175.131 176.094 0.100 0.000 1.082 213 V CA -0.646 61.724 62.300 0.117 0.000 0.899 213 V CB 1.588 33.474 31.823 0.105 0.000 1.014 213 V HN 0.943 nan 8.190 nan 0.000 0.429 214 D N 5.265 125.718 120.400 0.089 0.000 2.382 214 D HA 0.147 4.786 4.640 -0.002 0.000 0.240 214 D C 1.142 177.489 176.300 0.078 0.000 1.146 214 D CA -0.282 53.756 54.000 0.063 0.000 0.897 214 D CB 1.545 42.383 40.800 0.064 0.000 1.197 214 D HN 0.658 nan 8.370 nan 0.000 0.432 215 M N 1.690 121.295 119.600 0.008 0.000 2.446 215 M HA -0.159 4.320 4.480 -0.002 0.000 0.263 215 M C 2.119 178.530 176.300 0.185 0.000 1.066 215 M CA 0.706 55.989 55.300 -0.027 0.000 1.087 215 M CB -0.191 32.277 32.600 -0.220 0.000 1.406 215 M HN 0.388 nan 8.290 nan 0.000 0.459 216 S N 0.090 115.907 115.700 0.194 0.000 2.465 216 S HA -0.185 4.284 4.470 -0.002 0.000 0.241 216 S C 1.555 176.283 174.600 0.214 0.000 1.000 216 S CA 1.486 59.818 58.200 0.219 0.000 0.964 216 S CB -0.363 62.930 63.200 0.155 0.000 0.763 216 S HN 0.486 nan 8.310 nan 0.000 0.512 217 E N 1.277 121.608 120.200 0.219 0.000 2.110 217 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 217 E C 1.332 178.036 176.600 0.173 0.000 0.988 217 E CA 1.242 57.746 56.400 0.175 0.000 0.804 217 E CB -0.623 29.179 29.700 0.171 0.000 0.745 217 E HN 0.555 nan 8.360 nan 0.000 0.458 218 F N -0.260 119.696 119.950 0.010 0.000 2.216 218 F HA -0.109 4.417 4.527 -0.001 0.000 0.300 218 F C 2.253 178.096 175.800 0.072 0.000 1.085 218 F CA 0.870 58.860 58.000 -0.016 0.000 1.326 218 F CB -0.532 38.342 39.000 -0.210 0.000 1.027 218 F HN -0.025 nan 8.300 nan 0.000 0.497 219 V N -0.129 119.966 119.914 0.300 0.000 2.427 219 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 219 V C 2.529 178.701 176.094 0.130 0.000 1.051 219 V CA 1.907 64.314 62.300 0.179 0.000 1.048 219 V CB -0.630 31.301 31.823 0.181 0.000 0.666 219 V HN 0.239 nan 8.190 nan 0.000 0.456 220 R N 0.138 120.703 120.500 0.108 0.000 2.073 220 R HA -0.084 4.255 4.340 -0.002 0.000 0.229 220 R C 2.513 178.821 176.300 0.013 0.000 1.120 220 R CA 1.277 57.414 56.100 0.063 0.000 0.967 220 R CB -0.099 30.235 30.300 0.056 0.000 0.862 220 R HN 0.412 nan 8.270 nan 0.000 0.436 221 R N -0.022 120.463 120.500 -0.026 0.000 2.148 221 R HA 0.009 4.348 4.340 -0.002 0.000 0.223 221 R C 2.249 178.568 176.300 0.031 0.000 1.088 221 R CA 1.055 57.110 56.100 -0.076 0.000 0.985 221 R CB -0.112 30.098 30.300 -0.151 0.000 0.880 221 R HN 0.307 nan 8.270 nan 0.000 0.451 222 I N 0.945 121.553 120.570 0.064 0.000 2.193 222 I HA -0.212 3.957 4.170 -0.002 0.000 0.240 222 I C 2.181 178.360 176.117 0.103 0.000 1.084 222 I CA 1.144 62.514 61.300 0.117 0.000 1.365 222 I CB -0.275 37.785 38.000 0.100 0.000 1.064 222 I HN 0.078 nan 8.210 nan 0.000 0.410 223 E N 1.005 121.254 120.200 0.082 0.000 2.085 223 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 223 E C 2.165 178.784 176.600 0.031 0.000 0.994 223 E CA 1.305 57.747 56.400 0.069 0.000 0.801 223 E CB -0.245 29.504 29.700 0.082 0.000 0.743 223 E HN 0.526 nan 8.360 nan 0.000 0.453 224 L N -0.403 120.822 121.223 0.004 0.000 2.592 224 L HA 0.174 4.513 4.340 -0.002 0.000 0.227 224 L C 1.116 177.913 176.870 -0.122 0.000 1.127 224 L CA 0.308 55.131 54.840 -0.028 0.000 0.884 224 L CB -0.132 41.922 42.059 -0.008 0.000 1.065 224 L HN 0.168 nan 8.230 nan 0.000 0.457 225 G N 1.565 110.266 108.800 -0.166 0.000 2.246 225 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.273 225 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.273 225 G C 0.179 174.651 174.900 -0.715 0.000 1.055 225 G CA -0.184 44.635 45.100 -0.469 0.000 0.851 225 G HN 0.373 nan 8.290 nan 0.000 0.500 226 I N 1.167 121.447 120.570 -0.483 0.000 2.213 226 I HA 0.442 4.611 4.170 -0.002 0.000 0.295 226 I C 0.557 176.508 176.117 -0.275 0.000 1.172 226 I CA -0.428 60.532 61.300 -0.566 0.000 1.443 226 I CB -0.729 36.889 38.000 -0.636 0.000 1.491 226 I HN 0.389 nan 8.210 nan 0.000 0.652 227 Y N 1.417 121.572 120.300 -0.241 0.000 2.810 227 Y HA 0.290 4.839 4.550 -0.002 0.000 0.355 227 Y C -0.959 174.884 175.900 -0.095 0.000 1.211 227 Y CA -1.772 56.228 58.100 -0.166 0.000 1.112 227 Y CB 0.322 38.681 38.460 -0.169 0.000 1.383 227 Y HN 0.052 nan 8.280 nan 0.000 0.458 228 D N 2.003 122.506 120.400 0.172 0.000 2.342 228 D HA 0.126 4.765 4.640 -0.002 0.000 0.260 228 D C 0.419 176.852 176.300 0.221 0.000 1.278 228 D CA 0.234 54.305 54.000 0.118 0.000 0.910 228 D CB 0.987 41.856 40.800 0.115 0.000 1.079 228 D HN 0.695 nan 8.370 nan 0.000 0.496 229 K N 2.634 123.082 120.400 0.080 0.000 2.211 229 K HA -0.146 4.173 4.320 -0.002 0.000 0.203 229 K C 1.304 178.018 176.600 0.190 0.000 1.050 229 K CA 0.961 57.343 56.287 0.159 0.000 0.945 229 K CB 0.369 32.867 32.500 -0.004 0.000 0.732 229 K HN 0.377 nan 8.250 nan 0.000 0.451 230 E N 1.005 121.271 120.200 0.110 0.000 2.072 230 E HA -0.178 4.171 4.350 -0.002 0.000 0.190 230 E C 1.857 178.501 176.600 0.073 0.000 0.982 230 E CA 1.006 57.453 56.400 0.078 0.000 0.803 230 E CB -0.054 29.677 29.700 0.052 0.000 0.755 230 E HN 0.348 nan 8.360 nan 0.000 0.453 231 E N -0.041 120.220 120.200 0.102 0.000 2.077 231 E HA -0.254 4.096 4.350 -0.002 0.000 0.193 231 E C 1.956 178.543 176.600 -0.021 0.000 0.989 231 E CA 0.890 57.341 56.400 0.085 0.000 0.800 231 E CB -0.242 29.555 29.700 0.161 0.000 0.746 231 E HN 0.423 nan 8.360 nan 0.000 0.452 232 Y N 1.642 121.912 120.300 -0.050 0.000 2.081 232 Y HA -0.274 4.275 4.550 -0.002 0.000 0.280 232 Y C 2.158 177.944 175.900 -0.191 0.000 1.163 232 Y CA 2.206 60.216 58.100 -0.150 0.000 1.135 232 Y CB -0.041 38.428 38.460 0.016 0.000 0.970 232 Y HN 0.050 nan 8.280 nan 0.000 0.498 233 E N 0.563 120.616 120.200 -0.245 0.000 2.118 233 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 233 E C 2.231 178.646 176.600 -0.309 0.000 0.992 233 E CA 1.519 57.723 56.400 -0.328 0.000 0.804 233 E CB -0.341 29.316 29.700 -0.071 0.000 0.741 233 E HN 0.619 nan 8.360 nan 0.000 0.458 234 R N 0.438 120.809 120.500 -0.215 0.000 2.092 234 R HA -0.011 4.328 4.340 -0.002 0.000 0.231 234 R C 2.377 178.525 176.300 -0.252 0.000 1.119 234 R CA 1.095 57.105 56.100 -0.149 0.000 0.970 234 R CB -0.308 29.966 30.300 -0.043 0.000 0.864 234 R HN 0.103 nan 8.270 nan 0.000 0.440 235 A N 1.518 123.983 122.820 -0.591 0.000 1.873 235 A HA -0.129 4.190 4.320 -0.002 0.000 0.215 235 A C 2.168 179.384 177.584 -0.614 0.000 1.186 235 A CA 0.915 52.332 52.037 -1.034 0.000 0.616 235 A CB -0.590 17.224 19.000 -1.977 0.000 0.823 235 A HN 0.238 nan 8.150 nan 0.000 0.442 236 L N -0.476 120.339 121.223 -0.681 0.000 1.990 236 L HA -0.264 4.076 4.340 -0.002 0.000 0.213 236 L C 2.625 179.259 176.870 -0.393 0.000 1.072 236 L CA 2.130 56.619 54.840 -0.585 0.000 0.755 236 L CB -0.347 41.288 42.059 -0.706 0.000 0.889 236 L HN 0.425 nan 8.230 nan 0.000 0.432 237 K N -1.252 118.974 120.400 -0.290 0.000 2.026 237 K HA -0.275 4.044 4.320 -0.002 0.000 0.208 237 K C 1.787 178.309 176.600 -0.130 0.000 1.048 237 K CA 2.053 58.226 56.287 -0.190 0.000 0.929 237 K CB -0.458 31.971 32.500 -0.118 0.000 0.713 237 K HN 0.388 nan 8.250 nan 0.000 0.439 238 W N 1.630 122.802 121.300 -0.213 0.000 2.338 238 W HA -0.246 4.413 4.660 -0.002 0.000 0.304 238 W C 1.728 178.150 176.519 -0.162 0.000 1.212 238 W CA 1.321 58.604 57.345 -0.104 0.000 1.264 238 W CB -0.224 29.269 29.460 0.055 0.000 1.142 238 W HN -0.241 nan 8.180 nan 0.000 0.512 239 V N 1.360 121.207 119.914 -0.112 0.000 2.343 239 V HA -0.313 3.806 4.120 -0.002 0.000 0.247 239 V C 2.489 178.146 176.094 -0.728 0.000 1.051 239 V CA 2.111 64.129 62.300 -0.469 0.000 1.036 239 V CB -0.938 30.494 31.823 -0.653 0.000 0.654 239 V HN 0.048 nan 8.190 nan 0.000 0.451 240 K N 0.275 120.305 120.400 -0.618 0.000 2.147 240 K HA -0.183 4.136 4.320 -0.002 0.000 0.205 240 K C 2.083 178.430 176.600 -0.421 0.000 1.049 240 K CA 1.492 57.445 56.287 -0.557 0.000 0.936 240 K CB -0.215 32.038 32.500 -0.413 0.000 0.722 240 K HN 0.545 nan 8.250 nan 0.000 0.446 241 E N 0.774 120.740 120.200 -0.390 0.000 2.250 241 E HA -0.015 4.334 4.350 -0.002 0.000 0.192 241 E C 1.142 177.510 176.600 -0.387 0.000 0.986 241 E CA 0.910 57.114 56.400 -0.327 0.000 0.849 241 E CB 0.221 29.765 29.700 -0.259 0.000 0.797 241 E HN 0.208 nan 8.360 nan 0.000 0.482 242 N N -1.208 117.144 118.700 -0.580 0.000 2.317 242 N HA 0.075 4.814 4.740 -0.002 0.000 0.199 242 N C -0.556 174.729 175.510 -0.375 0.000 1.145 242 N CA 0.145 52.862 53.050 -0.555 0.000 0.882 242 N CB 0.576 38.490 38.487 -0.954 0.000 1.113 242 N HN 0.048 nan 8.380 nan 0.000 0.486 243 C N 3.948 122.966 119.300 -0.471 0.000 2.168 243 C HA 0.314 4.773 4.460 -0.002 0.000 0.333 243 C C 0.286 175.185 174.990 -0.153 0.000 1.106 243 C CA -1.140 57.666 59.018 -0.354 0.000 1.574 243 C CB -0.880 26.227 27.740 -1.054 0.000 2.055 243 C HN 0.011 nan 8.230 nan 0.000 0.473 244 K N 2.582 123.065 120.400 0.138 0.000 2.339 244 K HA 0.254 4.573 4.320 -0.002 0.000 0.286 244 K C -0.062 176.705 176.600 0.279 0.000 1.050 244 K CA -0.134 56.229 56.287 0.128 0.000 0.956 244 K CB 0.561 33.128 32.500 0.110 0.000 0.990 244 K HN 0.410 nan 8.250 nan 0.000 0.475 245 V N 2.905 122.941 119.914 0.204 0.000 2.508 245 V HA 0.182 4.301 4.120 -0.002 0.000 0.281 245 V C 1.239 177.479 176.094 0.243 0.000 1.041 245 V CA -0.176 62.304 62.300 0.301 0.000 1.016 245 V CB 0.934 32.922 31.823 0.275 0.000 0.984 245 V HN 0.861 nan 8.190 nan 0.000 0.478 246 G N 5.637 114.597 108.800 0.266 0.000 2.535 246 G HA2 0.575 4.534 3.960 -0.002 0.000 0.303 246 G HA3 0.575 4.534 3.960 -0.002 0.000 0.303 246 G C -2.769 172.232 174.900 0.169 0.000 1.237 246 G CA -1.487 43.726 45.100 0.189 0.000 0.986 246 G HN 0.587 nan 8.290 nan 0.000 0.494 247 P HA 0.089 nan 4.420 nan 0.000 0.267 247 P C -0.696 176.671 177.300 0.112 0.000 1.200 247 P CA -0.067 63.096 63.100 0.106 0.000 0.772 247 P CB 0.667 32.415 31.700 0.081 0.000 0.855 248 D N 2.007 122.467 120.400 0.101 0.000 2.316 248 D HA 0.062 4.701 4.640 -0.002 0.000 0.245 248 D C 0.318 176.657 176.300 0.066 0.000 1.171 248 D CA 0.001 54.057 54.000 0.093 0.000 0.856 248 D CB 0.022 40.876 40.800 0.090 0.000 1.090 248 D HN 0.090 nan 8.370 nan 0.000 0.476 249 N N 2.552 121.284 118.700 0.054 0.000 2.336 249 N HA 0.023 4.762 4.740 -0.002 0.000 0.189 249 N C -0.320 175.192 175.510 0.004 0.000 1.113 249 N CA -0.100 52.963 53.050 0.023 0.000 0.858 249 N CB 0.087 38.576 38.487 0.003 0.000 0.970 249 N HN 0.362 nan 8.380 nan 0.000 0.471 250 N N 1.643 120.361 118.700 0.029 0.000 2.497 250 N HA 0.058 4.797 4.740 -0.002 0.000 0.268 250 N C -0.122 175.439 175.510 0.085 0.000 1.171 250 N CA 0.114 53.187 53.050 0.039 0.000 0.948 250 N CB 0.718 39.266 38.487 0.101 0.000 1.069 250 N HN -0.053 nan 8.380 nan 0.000 0.460 251 R N 2.161 122.729 120.500 0.113 0.000 2.308 251 R HA 0.029 4.368 4.340 -0.002 0.000 0.305 251 R C 1.138 177.558 176.300 0.201 0.000 1.053 251 R CA -0.362 55.824 56.100 0.144 0.000 0.957 251 R CB 0.192 30.562 30.300 0.117 0.000 1.022 251 R HN 0.754 nan 8.270 nan 0.000 0.461 252 D N 2.348 122.810 120.400 0.104 0.000 2.608 252 D HA -0.300 4.339 4.640 -0.002 0.000 0.573 252 D C 0.982 177.295 176.300 0.022 0.000 0.844 252 D CA 2.468 56.502 54.000 0.056 0.000 1.621 252 D CB -1.252 39.568 40.800 0.033 0.000 0.264 252 D HN 0.691 nan 8.370 nan 0.000 0.455 253 G N -2.121 106.657 108.800 -0.038 0.000 3.332 253 G HA2 0.332 4.292 3.960 -0.002 0.000 0.242 253 G HA3 0.332 4.292 3.960 -0.002 0.000 0.242 253 G C 0.348 174.997 174.900 -0.418 0.000 1.276 253 G CA 0.021 44.989 45.100 -0.221 0.000 0.988 253 G HN 0.357 nan 8.290 nan 0.000 0.517 254 F N -0.549 119.386 119.950 -0.024 0.000 2.856 254 F HA 0.354 4.880 4.527 -0.002 0.000 0.338 254 F C 1.151 176.938 175.800 -0.022 0.000 1.100 254 F CA -0.524 57.459 58.000 -0.029 0.000 1.150 254 F CB 0.719 39.698 39.000 -0.036 0.000 1.101 254 F HN -0.130 nan 8.300 nan 0.000 0.548 255 K N 1.419 121.895 120.400 0.126 0.000 2.185 255 K HA 0.462 4.781 4.320 -0.002 0.000 0.271 255 K C 0.118 176.739 176.600 0.036 0.000 1.013 255 K CA -0.449 55.884 56.287 0.077 0.000 0.943 255 K CB 1.196 33.733 32.500 0.062 0.000 0.998 255 K HN -0.015 nan 8.250 nan 0.000 0.468 256 R N 0.594 121.107 120.500 0.023 0.000 2.536 256 R HA 0.139 4.478 4.340 -0.002 0.000 0.279 256 R C 0.317 176.624 176.300 0.011 0.000 1.001 256 R CA -0.512 55.588 56.100 -0.001 0.000 1.027 256 R CB 1.182 31.467 30.300 -0.026 0.000 1.096 256 R HN 0.728 nan 8.270 nan 0.000 0.502 257 T N -2.075 112.481 114.554 0.004 0.000 2.734 257 T HA -0.058 4.291 4.350 -0.002 0.000 0.314 257 T C 1.190 175.911 174.700 0.035 0.000 1.057 257 T CA -0.347 61.762 62.100 0.015 0.000 1.047 257 T CB 0.937 69.809 68.868 0.006 0.000 0.991 257 T HN 0.765 nan 8.240 nan 0.000 0.540 258 E N 0.096 120.322 120.200 0.043 0.000 2.077 258 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 258 E C 2.028 178.668 176.600 0.067 0.000 0.989 258 E CA 1.471 57.909 56.400 0.063 0.000 0.800 258 E CB -0.118 29.613 29.700 0.053 0.000 0.746 258 E HN 0.887 nan 8.360 nan 0.000 0.452 259 E N 0.056 120.283 120.200 0.046 0.000 2.077 259 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 259 E C 2.169 178.798 176.600 0.049 0.000 0.989 259 E CA 1.286 57.713 56.400 0.045 0.000 0.800 259 E CB 0.052 29.769 29.700 0.028 0.000 0.746 259 E HN 0.376 nan 8.360 nan 0.000 0.452 260 Q N 0.195 120.013 119.800 0.030 0.000 2.084 260 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 260 Q C 2.148 178.170 176.000 0.037 0.000 0.978 260 Q CA 1.435 57.244 55.803 0.011 0.000 0.844 260 Q CB -0.038 28.687 28.738 -0.022 0.000 0.898 260 Q HN 0.170 nan 8.270 nan 0.000 0.426 261 K N 0.383 120.826 120.400 0.072 0.000 2.209 261 K HA -0.194 4.125 4.320 -0.002 0.000 0.204 261 K C 1.958 178.719 176.600 0.269 0.000 1.048 261 K CA 1.225 57.603 56.287 0.151 0.000 0.940 261 K CB 0.039 32.665 32.500 0.210 0.000 0.729 261 K HN 0.080 nan 8.250 nan 0.000 0.451 262 E N 1.830 122.154 120.200 0.208 0.000 2.072 262 E HA -0.168 4.182 4.350 -0.002 0.000 0.190 262 E C 1.803 178.527 176.600 0.207 0.000 0.982 262 E CA 1.475 58.008 56.400 0.222 0.000 0.803 262 E CB 0.067 29.846 29.700 0.131 0.000 0.755 262 E HN 0.134 nan 8.360 nan 0.000 0.453 263 K N -0.021 120.464 120.400 0.141 0.000 2.097 263 K HA -0.137 4.182 4.320 -0.002 0.000 0.205 263 K C 1.412 178.093 176.600 0.135 0.000 1.050 263 K CA 1.584 57.944 56.287 0.122 0.000 0.938 263 K CB -0.096 32.447 32.500 0.072 0.000 0.718 263 K HN 0.070 nan 8.250 nan 0.000 0.442 264 D N 0.008 120.471 120.400 0.106 0.000 2.133 264 D HA -0.198 4.441 4.640 -0.002 0.000 0.195 264 D C 1.506 177.891 176.300 0.142 0.000 0.997 264 D CA 1.182 55.216 54.000 0.056 0.000 0.840 264 D CB -0.325 40.405 40.800 -0.117 0.000 0.947 264 D HN 0.394 nan 8.370 nan 0.000 0.452 265 W N 1.327 122.750 121.300 0.205 0.000 2.388 265 W HA -0.072 4.587 4.660 -0.001 0.000 0.294 265 W C 2.516 178.990 176.519 -0.076 0.000 1.212 265 W CA 0.511 57.843 57.345 -0.020 0.000 1.271 265 W CB 0.025 29.376 29.460 -0.180 0.000 1.126 265 W HN 0.031 nan 8.180 nan 0.000 0.535 266 E N -0.098 120.261 120.200 0.265 0.000 2.051 266 E HA -0.242 4.107 4.350 -0.002 0.000 0.192 266 E C 2.026 178.745 176.600 0.198 0.000 0.991 266 E CA 1.309 57.855 56.400 0.243 0.000 0.799 266 E CB -0.313 29.529 29.700 0.237 0.000 0.748 266 E HN 0.159 nan 8.360 nan 0.000 0.449 267 I N 1.090 121.756 120.570 0.158 0.000 2.315 267 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 267 I C 2.313 178.526 176.117 0.161 0.000 1.117 267 I CA 1.094 62.482 61.300 0.147 0.000 1.404 267 I CB -1.121 36.996 38.000 0.195 0.000 1.071 267 I HN -0.013 nan 8.210 nan 0.000 0.419 268 S N 0.785 116.583 115.700 0.164 0.000 2.370 268 S HA -0.124 4.345 4.470 -0.002 0.000 0.226 268 S C 2.251 176.978 174.600 0.211 0.000 1.033 268 S CA 1.222 59.533 58.200 0.185 0.000 1.011 268 S CB -0.301 62.967 63.200 0.113 0.000 0.852 268 S HN 0.263 nan 8.310 nan 0.000 0.457 269 V N 1.793 121.771 119.914 0.107 0.000 2.358 269 V HA -0.170 3.950 4.120 -0.002 0.000 0.246 269 V C 2.226 178.347 176.094 0.045 0.000 1.047 269 V CA 1.579 63.924 62.300 0.075 0.000 1.035 269 V CB -0.553 31.204 31.823 -0.109 0.000 0.658 269 V HN 0.418 nan 8.190 nan 0.000 0.452 270 K N -0.412 119.969 120.400 -0.031 0.000 2.057 270 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 270 K C 2.190 178.675 176.600 -0.192 0.000 1.049 270 K CA 1.650 57.760 56.287 -0.296 0.000 0.931 270 K CB -0.296 31.937 32.500 -0.445 0.000 0.714 270 K HN 0.375 nan 8.250 nan 0.000 0.440 271 M N 0.333 119.924 119.600 -0.015 0.000 2.149 271 M HA -0.193 4.286 4.480 -0.002 0.000 0.261 271 M C 2.383 178.661 176.300 -0.037 0.000 1.064 271 M CA 1.677 57.011 55.300 0.057 0.000 1.102 271 M CB -0.341 32.314 32.600 0.091 0.000 1.369 271 M HN 0.235 nan 8.290 nan 0.000 0.408 272 A N 0.470 123.292 122.820 0.004 0.000 1.902 272 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 272 A C 2.090 179.617 177.584 -0.094 0.000 1.181 272 A CA 1.370 53.388 52.037 -0.032 0.000 0.623 272 A CB -0.881 18.263 19.000 0.241 0.000 0.818 272 A HN 0.451 nan 8.150 nan 0.000 0.443 273 L N -0.604 120.595 121.223 -0.040 0.000 2.017 273 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 273 L C 2.523 179.275 176.870 -0.196 0.000 1.073 273 L CA 1.340 56.139 54.840 -0.067 0.000 0.745 273 L CB -0.625 41.402 42.059 -0.055 0.000 0.894 273 L HN 0.354 nan 8.230 nan 0.000 0.432 274 I N 0.111 120.503 120.570 -0.297 0.000 2.163 274 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 274 I C 2.867 178.719 176.117 -0.442 0.000 1.085 274 I CA 1.248 62.275 61.300 -0.455 0.000 1.347 274 I CB -0.522 36.986 38.000 -0.820 0.000 1.044 274 I HN 0.226 nan 8.210 nan 0.000 0.408 275 A N 0.754 123.365 122.820 -0.348 0.000 1.865 275 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 275 A C 2.481 179.886 177.584 -0.299 0.000 1.191 275 A CA 1.928 53.849 52.037 -0.194 0.000 0.623 275 A CB -0.723 18.051 19.000 -0.377 0.000 0.826 275 A HN 0.347 nan 8.150 nan 0.000 0.444 276 R N -0.540 119.704 120.500 -0.427 0.000 2.081 276 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 276 R C 1.393 177.492 176.300 -0.335 0.000 1.131 276 R CA 1.827 57.604 56.100 -0.538 0.000 0.960 276 R CB -0.414 29.490 30.300 -0.661 0.000 0.856 276 R HN 0.466 nan 8.270 nan 0.000 0.436 277 D N 0.660 120.913 120.400 -0.245 0.000 2.144 277 D HA -0.159 4.481 4.640 -0.002 0.000 0.199 277 D C 1.965 178.187 176.300 -0.129 0.000 0.984 277 D CA 0.982 54.884 54.000 -0.162 0.000 0.834 277 D CB -0.114 40.601 40.800 -0.141 0.000 0.955 277 D HN 0.289 nan 8.370 nan 0.000 0.465 278 L N -0.204 120.936 121.223 -0.139 0.000 2.056 278 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 278 L C 2.555 179.398 176.870 -0.045 0.000 1.078 278 L CA 0.739 55.533 54.840 -0.077 0.000 0.749 278 L CB -0.238 41.794 42.059 -0.044 0.000 0.901 278 L HN 0.017 nan 8.230 nan 0.000 0.433 279 M N -0.656 118.907 119.600 -0.062 0.000 2.077 279 M HA -0.121 4.358 4.480 -0.002 0.000 0.261 279 M C 1.667 177.998 176.300 0.050 0.000 1.070 279 M CA 1.688 56.985 55.300 -0.004 0.000 1.125 279 M CB -0.098 32.492 32.600 -0.017 0.000 1.339 279 M HN 0.270 nan 8.290 nan 0.000 0.409 280 V N -3.415 116.494 119.914 -0.008 0.000 3.253 280 V HA 0.581 4.700 4.120 -0.002 0.000 0.320 280 V C 0.501 176.578 176.094 -0.027 0.000 1.442 280 V CA -0.091 62.212 62.300 0.005 0.000 1.097 280 V CB -0.760 31.053 31.823 -0.016 0.000 1.008 280 V HN 0.598 nan 8.190 nan 0.000 0.463 281 G N 1.185 109.963 108.800 -0.037 0.000 2.860 281 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.553 281 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.553 281 G C -0.638 174.238 174.900 -0.040 0.000 1.439 281 G CA 0.152 45.233 45.100 -0.032 0.000 0.879 281 G HN 1.031 nan 8.290 nan 0.000 0.545 282 N N -0.154 118.530 118.700 -0.026 0.000 2.616 282 N HA 0.173 4.912 4.740 -0.002 0.000 0.281 282 N C 1.313 176.821 175.510 -0.003 0.000 1.145 282 N CA -0.253 52.785 53.050 -0.019 0.000 0.919 282 N CB 1.131 39.604 38.487 -0.024 0.000 1.509 282 N HN 0.605 nan 8.380 nan 0.000 0.537 283 K N 2.120 122.520 120.400 -0.000 0.000 2.281 283 K HA -0.158 4.161 4.320 -0.002 0.000 0.203 283 K C 1.287 177.895 176.600 0.014 0.000 1.046 283 K CA 0.896 57.187 56.287 0.007 0.000 0.938 283 K CB 0.123 32.625 32.500 0.003 0.000 0.737 283 K HN 0.331 nan 8.250 nan 0.000 0.458 284 K N 1.751 122.159 120.400 0.013 0.000 2.097 284 K HA 0.006 4.325 4.320 -0.002 0.000 0.206 284 K C 2.149 178.765 176.600 0.027 0.000 1.049 284 K CA 0.882 57.180 56.287 0.019 0.000 0.933 284 K CB -0.351 32.161 32.500 0.020 0.000 0.717 284 K HN 0.166 nan 8.250 nan 0.000 0.442 285 L N 0.404 121.644 121.223 0.029 0.000 2.083 285 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 285 L C 2.542 179.476 176.870 0.107 0.000 1.083 285 L CA 1.746 56.623 54.840 0.061 0.000 0.752 285 L CB -0.491 41.590 42.059 0.036 0.000 0.899 285 L HN 0.419 nan 8.230 nan 0.000 0.433 286 E N 0.683 120.920 120.200 0.061 0.000 2.077 286 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 286 E C 1.896 178.514 176.600 0.030 0.000 0.989 286 E CA 1.389 57.816 56.400 0.044 0.000 0.800 286 E CB 0.056 29.770 29.700 0.024 0.000 0.746 286 E HN 0.537 nan 8.360 nan 0.000 0.452 287 E N -0.030 120.186 120.200 0.027 0.000 2.204 287 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 287 E C 2.001 178.613 176.600 0.019 0.000 0.990 287 E CA 1.082 57.491 56.400 0.015 0.000 0.821 287 E CB -0.121 29.587 29.700 0.013 0.000 0.750 287 E HN 0.433 nan 8.360 nan 0.000 0.477 288 M N -0.696 118.936 119.600 0.053 0.000 2.558 288 M HA 0.077 4.556 4.480 -0.002 0.000 0.255 288 M C 1.137 177.462 176.300 0.042 0.000 1.113 288 M CA 0.912 56.262 55.300 0.082 0.000 1.097 288 M CB 0.663 33.355 32.600 0.152 0.000 1.426 288 M HN 0.310 nan 8.290 nan 0.000 0.488 289 G N -0.165 108.622 108.800 -0.022 0.000 2.154 289 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.186 289 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.186 289 G C -0.479 174.164 174.900 -0.428 0.000 1.000 289 G CA -0.723 44.245 45.100 -0.221 0.000 0.664 289 G HN 0.470 nan 8.290 nan 0.000 0.513 290 Y N 0.963 121.245 120.300 -0.030 0.000 2.747 290 Y HA 0.496 5.045 4.550 -0.002 0.000 0.362 290 Y C 1.786 177.674 175.900 -0.021 0.000 1.026 290 Y CA -0.095 57.988 58.100 -0.027 0.000 1.135 290 Y CB 0.907 39.346 38.460 -0.036 0.000 1.175 290 Y HN 0.127 nan 8.280 nan 0.000 0.643 291 G N 0.259 109.087 108.800 0.046 0.000 2.418 291 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.217 291 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.217 291 G C 1.488 176.414 174.900 0.043 0.000 1.158 291 G CA 1.020 46.141 45.100 0.034 0.000 0.771 291 G HN 0.580 nan 8.290 nan 0.000 0.545 292 E N 0.404 120.633 120.200 0.049 0.000 2.047 292 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 292 E C 2.336 178.966 176.600 0.049 0.000 0.987 292 E CA 1.280 57.707 56.400 0.044 0.000 0.799 292 E CB -0.058 29.669 29.700 0.045 0.000 0.752 292 E HN 0.424 nan 8.360 nan 0.000 0.449 293 E N 0.398 120.642 120.200 0.073 0.000 2.153 293 E HA -0.142 4.207 4.350 -0.002 0.000 0.194 293 E C 1.762 178.375 176.600 0.022 0.000 0.988 293 E CA 1.132 57.558 56.400 0.043 0.000 0.811 293 E CB -0.201 29.523 29.700 0.041 0.000 0.746 293 E HN 0.395 nan 8.360 nan 0.000 0.466 294 A N 0.451 123.295 122.820 0.040 0.000 2.067 294 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 294 A C 2.002 179.593 177.584 0.011 0.000 1.158 294 A CA 0.742 52.793 52.037 0.023 0.000 0.661 294 A CB -0.465 18.555 19.000 0.035 0.000 0.801 294 A HN 0.185 nan 8.150 nan 0.000 0.452 295 L N -1.179 120.054 121.223 0.016 0.000 2.056 295 L HA 0.162 4.501 4.340 -0.002 0.000 0.207 295 L C 1.529 178.406 176.870 0.012 0.000 1.078 295 L CA 0.711 55.560 54.840 0.015 0.000 0.749 295 L CB -1.212 40.859 42.059 0.020 0.000 0.901 295 L HN 0.618 nan 8.230 nan 0.000 0.433 296 G N -0.154 108.650 108.800 0.007 0.000 2.710 296 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.668 296 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.668 296 G C -0.151 174.760 174.900 0.018 0.000 1.320 296 G CA -0.532 44.572 45.100 0.005 0.000 0.860 296 G HN 0.146 nan 8.290 nan 0.000 0.538 297 R N 0.467 120.979 120.500 0.019 0.000 2.546 297 R HA 0.193 4.532 4.340 -0.002 0.000 0.320 297 R C 0.953 177.274 176.300 0.036 0.000 1.021 297 R CA -0.075 56.034 56.100 0.014 0.000 1.088 297 R CB -0.764 29.527 30.300 -0.015 0.000 1.278 297 R HN 1.034 nan 8.270 nan 0.000 0.557 298 N N 1.318 120.071 118.700 0.090 0.000 2.714 298 N HA -0.225 4.514 4.740 -0.002 0.000 0.252 298 N C -1.145 174.445 175.510 0.132 0.000 1.014 298 N CA 0.829 53.986 53.050 0.178 0.000 0.735 298 N CB -0.529 38.035 38.487 0.127 0.000 0.924 298 N HN 0.454 nan 8.380 nan 0.000 0.540 299 A N 0.541 123.442 122.820 0.134 0.000 2.260 299 A HA 0.561 4.880 4.320 -0.002 0.000 0.314 299 A C 1.154 178.766 177.584 0.047 0.000 1.257 299 A CA -0.615 51.431 52.037 0.016 0.000 0.871 299 A CB 0.613 19.585 19.000 -0.046 0.000 1.166 299 A HN 0.517 nan 8.150 nan 0.000 0.522 300 I N 2.686 123.117 120.570 -0.232 0.000 3.793 300 I HA 0.251 4.420 4.170 -0.002 0.000 0.315 300 I C -0.268 175.823 176.117 -0.043 0.000 1.275 300 I CA 0.431 61.550 61.300 -0.302 0.000 1.214 300 I CB 0.247 37.885 38.000 -0.604 0.000 1.018 300 I HN 0.438 nan 8.210 nan 0.000 0.439 301 V N 0.421 120.330 119.914 -0.008 0.000 3.023 301 V HA 0.817 4.936 4.120 -0.002 0.000 0.294 301 V C -1.429 174.578 176.094 -0.145 0.000 1.324 301 V CA 0.085 62.413 62.300 0.045 0.000 0.979 301 V CB 1.791 33.718 31.823 0.174 0.000 1.093 301 V HN 0.085 nan 8.190 nan 0.000 0.434 302 A N 3.594 126.319 122.820 -0.158 0.000 2.567 302 A HA 1.077 5.396 4.320 -0.002 0.000 0.289 302 A C -0.245 177.021 177.584 -0.531 0.000 1.177 302 A CA -0.249 51.477 52.037 -0.519 0.000 0.694 302 A CB 1.756 20.680 19.000 -0.128 0.000 1.292 302 A HN 2.178 nan 8.150 nan 0.000 0.425 303 G N -1.332 107.083 108.800 -0.642 0.000 2.690 303 G HA2 0.621 4.580 3.960 -0.002 0.000 0.293 303 G HA3 0.621 4.580 3.960 -0.002 0.000 0.293 303 G C -2.051 172.543 174.900 -0.511 0.000 1.399 303 G CA -0.400 44.382 45.100 -0.530 0.000 0.890 303 G HN 1.151 nan 8.290 nan 0.000 0.485 304 F N 1.213 120.772 119.950 -0.653 0.000 2.553 304 F HA 0.392 4.918 4.527 -0.001 0.000 0.335 304 F C 1.372 177.000 175.800 -0.286 0.000 1.148 304 F CA -0.832 56.905 58.000 -0.439 0.000 0.963 304 F CB 2.246 41.026 39.000 -0.368 0.000 1.217 304 F HN 0.618 nan 8.300 nan 0.000 0.441 305 Q N 4.602 124.038 119.800 -0.606 0.000 2.062 305 Q HA -0.032 4.307 4.340 -0.002 0.000 0.209 305 Q C 1.631 177.399 176.000 -0.386 0.000 0.996 305 Q CA 2.489 58.044 55.803 -0.414 0.000 0.859 305 Q CB -0.342 28.186 28.738 -0.351 0.000 0.920 305 Q HN 1.137 nan 8.270 nan 0.000 0.415 306 G N 0.084 108.464 108.800 -0.700 0.000 2.687 306 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.303 306 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.303 306 G C -0.541 174.409 174.900 0.085 0.000 1.209 306 G CA 0.465 45.493 45.100 -0.121 0.000 0.968 306 G HN 0.555 nan 8.290 nan 0.000 0.549 307 Q N 0.860 120.737 119.800 0.128 0.000 2.392 307 Q HA 0.520 4.859 4.340 -0.002 0.000 0.262 307 Q C 1.369 177.405 176.000 0.060 0.000 1.003 307 Q CA -0.292 55.594 55.803 0.139 0.000 0.888 307 Q CB 0.916 29.730 28.738 0.128 0.000 1.260 307 Q HN 0.481 nan 8.270 nan 0.000 0.435 308 R N 1.424 121.964 120.500 0.066 0.000 2.146 308 R HA -0.039 4.301 4.340 -0.002 0.000 0.206 308 R C 1.793 178.169 176.300 0.128 0.000 1.049 308 R CA 0.553 56.709 56.100 0.094 0.000 1.029 308 R CB 0.012 30.348 30.300 0.060 0.000 0.949 308 R HN 0.644 nan 8.270 nan 0.000 0.471 309 Q N 0.258 120.126 119.800 0.113 0.000 2.028 309 Q HA -0.245 4.094 4.340 -0.002 0.000 0.213 309 Q C 1.615 177.762 176.000 0.246 0.000 1.017 309 Q CA 2.177 58.066 55.803 0.142 0.000 0.875 309 Q CB -0.686 28.124 28.738 0.120 0.000 0.962 309 Q HN 0.437 nan 8.270 nan 0.000 0.413 310 W N 0.843 122.212 121.300 0.116 0.000 2.380 310 W HA -0.188 4.471 4.660 -0.002 0.000 0.317 310 W C 2.080 178.806 176.519 0.346 0.000 1.196 310 W CA 2.493 59.998 57.345 0.268 0.000 1.307 310 W CB -0.839 28.692 29.460 0.118 0.000 1.157 310 W HN 0.399 nan 8.180 nan 0.000 0.483 311 T N -0.992 113.834 114.554 0.453 0.000 2.897 311 T HA -0.229 4.120 4.350 -0.002 0.000 0.271 311 T C 1.069 175.881 174.700 0.187 0.000 1.084 311 T CA 1.731 64.043 62.100 0.353 0.000 1.123 311 T CB -0.682 68.471 68.868 0.474 0.000 0.865 311 T HN -0.070 nan 8.240 nan 0.000 0.496 312 D N -0.449 120.039 120.400 0.147 0.000 2.378 312 D HA 0.072 4.711 4.640 -0.002 0.000 0.227 312 D C 0.756 177.087 176.300 0.052 0.000 1.012 312 D CA 0.571 54.625 54.000 0.090 0.000 0.905 312 D CB -0.018 40.831 40.800 0.082 0.000 0.895 312 D HN 0.688 nan 8.370 nan 0.000 0.532 313 Y N -1.805 118.357 120.300 -0.230 0.000 2.449 313 Y HA 0.185 4.734 4.550 -0.002 0.000 0.283 313 Y C -0.561 174.897 175.900 -0.736 0.000 1.079 313 Y CA -0.262 57.540 58.100 -0.497 0.000 1.099 313 Y CB 0.614 38.674 38.460 -0.666 0.000 1.354 313 Y HN -0.287 nan 8.280 nan 0.000 0.569 314 F N 1.777 121.473 119.950 -0.423 0.000 2.575 314 F HA 0.622 5.148 4.527 -0.002 0.000 0.330 314 F C -2.290 173.353 175.800 -0.260 0.000 1.056 314 F CA -2.930 54.733 58.000 -0.562 0.000 0.964 314 F CB 0.582 38.794 39.000 -1.313 0.000 1.258 314 F HN -0.262 nan 8.300 nan 0.000 0.484 315 P HA 0.054 nan 4.420 nan 0.000 0.266 315 P C -0.852 176.657 177.300 0.348 0.000 1.195 315 P CA -0.213 62.979 63.100 0.153 0.000 0.768 315 P CB 0.290 32.062 31.700 0.119 0.000 0.838 316 N N 1.030 119.857 118.700 0.212 0.000 2.288 316 N HA 0.078 4.817 4.740 -0.002 0.000 0.237 316 N C 1.058 176.678 175.510 0.182 0.000 1.311 316 N CA -0.050 53.141 53.050 0.235 0.000 0.909 316 N CB -0.626 37.780 38.487 -0.135 0.000 1.167 316 N HN 0.422 nan 8.380 nan 0.000 0.476 317 G N -1.613 107.254 108.800 0.113 0.000 3.383 317 G HA2 0.001 3.960 3.960 -0.002 0.000 0.251 317 G HA3 0.001 3.960 3.960 -0.002 0.000 0.251 317 G C 0.307 175.177 174.900 -0.050 0.000 1.203 317 G CA -0.264 44.805 45.100 -0.051 0.000 0.852 317 G HN 0.527 nan 8.290 nan 0.000 0.531 318 D N 0.616 120.977 120.400 -0.066 0.000 2.106 318 D HA -0.195 4.445 4.640 -0.002 0.000 0.191 318 D C 1.745 178.091 176.300 0.078 0.000 0.997 318 D CA 0.814 54.769 54.000 -0.074 0.000 0.834 318 D CB -0.250 40.475 40.800 -0.125 0.000 0.956 318 D HN 0.342 nan 8.370 nan 0.000 0.448 319 F N 0.572 120.565 119.950 0.072 0.000 2.134 319 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 319 F C 2.349 178.218 175.800 0.115 0.000 1.097 319 F CA 1.282 59.399 58.000 0.195 0.000 1.264 319 F CB -0.192 38.961 39.000 0.255 0.000 1.001 319 F HN -0.119 nan 8.300 nan 0.000 0.479 320 M N 0.379 120.032 119.600 0.088 0.000 2.065 320 M HA -0.265 4.214 4.480 -0.002 0.000 0.259 320 M C 1.911 178.067 176.300 -0.240 0.000 1.069 320 M CA 2.294 57.524 55.300 -0.116 0.000 1.110 320 M CB -0.405 32.089 32.600 -0.177 0.000 1.328 320 M HN 0.199 nan 8.290 nan 0.000 0.405 321 E N -0.669 119.465 120.200 -0.111 0.000 2.204 321 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 321 E C 1.745 178.295 176.600 -0.083 0.000 0.989 321 E CA 1.695 58.092 56.400 -0.006 0.000 0.824 321 E CB -0.024 29.666 29.700 -0.015 0.000 0.756 321 E HN 0.584 nan 8.360 nan 0.000 0.477 322 T N 0.764 115.238 114.554 -0.133 0.000 2.809 322 T HA -0.076 4.273 4.350 -0.002 0.000 0.260 322 T C 1.856 176.435 174.700 -0.202 0.000 1.039 322 T CA 0.574 62.607 62.100 -0.112 0.000 1.141 322 T CB -0.081 68.776 68.868 -0.018 0.000 0.869 322 T HN 0.038 nan 8.240 nan 0.000 0.437 323 I N 1.061 121.404 120.570 -0.378 0.000 2.353 323 I HA 0.031 4.200 4.170 -0.002 0.000 0.248 323 I C 1.962 177.871 176.117 -0.347 0.000 1.119 323 I CA 0.990 62.042 61.300 -0.413 0.000 1.417 323 I CB -0.324 37.345 38.000 -0.553 0.000 1.078 323 I HN 0.186 nan 8.210 nan 0.000 0.421 324 L N 0.116 121.155 121.223 -0.307 0.000 2.017 324 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 324 L C 2.095 178.894 176.870 -0.118 0.000 1.073 324 L CA 1.386 56.095 54.840 -0.218 0.000 0.745 324 L CB -0.986 40.856 42.059 -0.362 0.000 0.894 324 L HN 0.299 nan 8.230 nan 0.000 0.432 325 N N -0.233 118.401 118.700 -0.111 0.000 2.453 325 N HA -0.046 4.693 4.740 -0.002 0.000 0.183 325 N C 0.752 176.176 175.510 -0.142 0.000 1.041 325 N CA 0.323 53.324 53.050 -0.082 0.000 0.900 325 N CB 0.086 38.567 38.487 -0.010 0.000 0.961 325 N HN 0.211 nan 8.380 nan 0.000 0.443 326 S N -0.024 115.541 115.700 -0.225 0.000 2.600 326 S HA 0.066 4.535 4.470 -0.002 0.000 0.265 326 S C 1.238 175.628 174.600 -0.350 0.000 1.325 326 S CA -0.535 57.456 58.200 -0.348 0.000 1.002 326 S CB 1.164 64.018 63.200 -0.576 0.000 0.921 326 S HN 0.354 nan 8.310 nan 0.000 0.554 327 S N 0.393 115.899 115.700 -0.324 0.000 2.660 327 S HA 0.388 4.858 4.470 -0.002 0.000 0.227 327 S C -0.093 174.521 174.600 0.024 0.000 0.948 327 S CA -0.580 57.566 58.200 -0.089 0.000 0.948 327 S CB -0.905 62.368 63.200 0.123 0.000 0.779 327 S HN 0.646 nan 8.310 nan 0.000 0.487 328 F N -1.387 118.500 119.950 -0.105 0.000 2.799 328 F HA 0.755 5.281 4.527 -0.001 0.000 0.316 328 F C -1.422 174.210 175.800 -0.281 0.000 1.155 328 F CA -1.075 56.834 58.000 -0.151 0.000 0.916 328 F CB 0.152 39.134 39.000 -0.029 0.000 1.294 328 F HN 0.138 nan 8.300 nan 0.000 0.447 329 D N -0.161 120.093 120.400 -0.242 0.000 3.435 329 D HA 0.169 4.808 4.640 -0.002 0.000 0.352 329 D C 0.088 175.599 176.300 -1.315 0.000 1.460 329 D CA -0.296 53.180 54.000 -0.873 0.000 0.935 329 D CB -0.250 39.761 40.800 -1.315 0.000 1.468 329 D HN 0.763 nan 8.370 nan 0.000 0.573 330 W N -0.255 120.143 121.300 -1.502 0.000 2.480 330 W HA 0.212 4.871 4.660 -0.002 0.000 0.257 330 W C 0.553 176.715 176.519 -0.595 0.000 1.235 330 W CA 0.494 57.001 57.345 -1.397 0.000 1.218 330 W CB -0.771 28.254 29.460 -0.724 0.000 1.131 330 W HN 0.080 nan 8.180 nan 0.000 0.606 331 N N 0.615 118.961 118.700 -0.591 0.000 2.230 331 N HA 0.285 5.024 4.740 -0.002 0.000 0.202 331 N C 0.915 176.307 175.510 -0.197 0.000 1.119 331 N CA 1.152 54.032 53.050 -0.284 0.000 0.851 331 N CB 0.495 38.808 38.487 -0.290 0.000 0.990 331 N HN 0.312 nan 8.380 nan 0.000 0.497 332 G N 1.692 110.370 108.800 -0.204 0.000 2.610 332 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.304 332 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.304 332 G C -0.659 174.239 174.900 -0.004 0.000 1.309 332 G CA -0.660 44.404 45.100 -0.060 0.000 0.906 332 G HN 0.375 nan 8.290 nan 0.000 0.521 333 K N -0.141 120.312 120.400 0.088 0.000 2.319 333 K HA 0.608 4.927 4.320 -0.002 0.000 0.265 333 K C 0.563 177.231 176.600 0.112 0.000 1.000 333 K CA 0.471 56.873 56.287 0.192 0.000 0.943 333 K CB 0.696 33.355 32.500 0.265 0.000 0.950 333 K HN 1.241 nan 8.250 nan 0.000 0.485 334 R N -0.692 119.764 120.500 -0.072 0.000 2.765 334 R HA 0.473 4.812 4.340 -0.002 0.000 0.277 334 R C -1.677 173.950 176.300 -1.122 0.000 1.028 334 R CA -0.922 54.780 56.100 -0.663 0.000 0.860 334 R CB 0.649 30.709 30.300 -0.399 0.000 1.270 334 R HN 0.658 nan 8.270 nan 0.000 0.484 335 A N 1.807 123.823 122.820 -1.340 0.000 2.462 335 A HA 0.454 4.773 4.320 -0.002 0.000 0.243 335 A C -2.116 175.129 177.584 -0.565 0.000 1.076 335 A CA -1.048 50.578 52.037 -0.686 0.000 0.773 335 A CB -0.322 18.587 19.000 -0.152 0.000 1.010 335 A HN 0.527 nan 8.150 nan 0.000 0.493 336 P HA 0.185 nan 4.420 nan 0.000 0.271 336 P C -1.069 175.862 177.300 -0.614 0.000 1.233 336 P CA 0.356 63.189 63.100 -0.444 0.000 0.789 336 P CB 0.202 31.689 31.700 -0.355 0.000 0.951 337 Y N 0.626 120.760 120.300 -0.277 0.000 2.575 337 Y HA 0.234 4.783 4.550 -0.002 0.000 0.326 337 Y C 0.214 176.034 175.900 -0.133 0.000 0.979 337 Y CA -0.833 57.145 58.100 -0.202 0.000 1.286 337 Y CB 0.176 38.518 38.460 -0.196 0.000 1.093 337 Y HN 0.124 nan 8.280 nan 0.000 0.501 338 I N 4.539 125.074 120.570 -0.058 0.000 2.907 338 I HA -0.175 3.994 4.170 -0.002 0.000 0.285 338 I C -0.251 175.983 176.117 0.194 0.000 1.189 338 I CA 0.757 62.066 61.300 0.014 0.000 1.376 338 I CB -1.426 36.560 38.000 -0.023 0.000 1.420 338 I HN 0.454 nan 8.210 nan 0.000 0.544 339 F N 5.278 125.230 119.950 0.003 0.000 2.499 339 F HA 0.644 5.171 4.527 -0.001 0.000 0.333 339 F C 0.185 176.012 175.800 0.045 0.000 1.138 339 F CA -0.725 57.275 58.000 -0.001 0.000 0.945 339 F CB 1.408 40.374 39.000 -0.057 0.000 1.181 339 F HN 0.528 nan 8.300 nan 0.000 0.435 340 A N 4.228 126.934 122.820 -0.191 0.000 2.331 340 A HA 0.539 4.858 4.320 -0.002 0.000 0.283 340 A C 0.059 177.460 177.584 -0.304 0.000 1.142 340 A CA -0.288 51.742 52.037 -0.011 0.000 0.812 340 A CB 0.423 19.540 19.000 0.196 0.000 1.074 340 A HN 0.709 nan 8.150 nan 0.000 0.497 341 T N 1.466 115.640 114.554 -0.634 0.000 2.899 341 T HA 0.294 4.643 4.350 -0.002 0.000 0.295 341 T C 0.592 175.116 174.700 -0.293 0.000 1.033 341 T CA 0.494 62.151 62.100 -0.739 0.000 1.084 341 T CB 0.344 68.303 68.868 -1.514 0.000 0.979 341 T HN 0.823 nan 8.240 nan 0.000 0.532 342 E N 1.058 121.160 120.200 -0.163 0.000 2.735 342 E HA -0.307 4.042 4.350 -0.002 0.000 0.261 342 E C 0.455 177.049 176.600 -0.010 0.000 1.137 342 E CA 0.594 56.972 56.400 -0.036 0.000 0.754 342 E CB -1.200 28.550 29.700 0.083 0.000 1.352 342 E HN 0.735 nan 8.360 nan 0.000 0.430 343 N N 0.202 118.869 118.700 -0.054 0.000 2.714 343 N HA -0.203 4.536 4.740 -0.002 0.000 0.250 343 N C -0.953 174.613 175.510 0.095 0.000 1.117 343 N CA 1.257 54.303 53.050 -0.006 0.000 0.719 343 N CB -0.556 37.902 38.487 -0.047 0.000 1.081 343 N HN 0.401 nan 8.380 nan 0.000 0.557 344 D N 0.264 120.764 120.400 0.165 0.000 2.498 344 D HA 0.098 4.737 4.640 -0.002 0.000 0.229 344 D C 1.347 177.728 176.300 0.134 0.000 1.188 344 D CA 0.147 54.259 54.000 0.187 0.000 1.028 344 D CB -0.528 40.504 40.800 0.387 0.000 1.087 344 D HN 0.595 nan 8.370 nan 0.000 0.510 345 N N 2.903 121.621 118.700 0.030 0.000 2.205 345 N HA -0.196 4.543 4.740 -0.002 0.000 0.186 345 N C 1.703 177.155 175.510 -0.097 0.000 1.015 345 N CA 0.971 53.926 53.050 -0.158 0.000 0.862 345 N CB -0.267 37.839 38.487 -0.635 0.000 0.986 345 N HN 0.388 nan 8.380 nan 0.000 0.429 346 L N -0.740 120.421 121.223 -0.104 0.000 2.141 346 L HA -0.042 4.297 4.340 -0.002 0.000 0.209 346 L C 1.977 178.742 176.870 -0.175 0.000 1.094 346 L CA 1.089 55.810 54.840 -0.197 0.000 0.763 346 L CB -0.542 41.374 42.059 -0.239 0.000 0.908 346 L HN 0.298 nan 8.230 nan 0.000 0.437 347 N N 0.242 118.883 118.700 -0.098 0.000 2.354 347 N HA -0.079 4.660 4.740 -0.002 0.000 0.179 347 N C 1.809 177.261 175.510 -0.097 0.000 1.021 347 N CA 0.998 53.956 53.050 -0.153 0.000 0.887 347 N CB 0.054 38.376 38.487 -0.275 0.000 0.974 347 N HN 0.188 nan 8.380 nan 0.000 0.437 348 G N 0.540 109.355 108.800 0.025 0.000 2.402 348 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.216 348 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.216 348 G C 1.303 176.214 174.900 0.018 0.000 1.162 348 G CA 0.416 45.582 45.100 0.109 0.000 0.777 348 G HN 0.231 nan 8.290 nan 0.000 0.539 349 I N 1.473 121.990 120.570 -0.088 0.000 2.439 349 I HA -0.051 4.118 4.170 -0.002 0.000 0.251 349 I C 2.787 178.553 176.117 -0.585 0.000 1.139 349 I CA 0.865 61.989 61.300 -0.292 0.000 1.438 349 I CB -0.836 36.969 38.000 -0.326 0.000 1.085 349 I HN 0.092 nan 8.210 nan 0.000 0.427 350 S N 0.809 116.270 115.700 -0.399 0.000 2.368 350 S HA -0.151 4.318 4.470 -0.002 0.000 0.225 350 S C 2.046 176.580 174.600 -0.110 0.000 1.030 350 S CA 1.364 59.388 58.200 -0.293 0.000 0.999 350 S CB -0.175 62.930 63.200 -0.159 0.000 0.844 350 S HN 0.367 nan 8.310 nan 0.000 0.459 351 M N 0.380 119.942 119.600 -0.065 0.000 2.117 351 M HA -0.082 4.397 4.480 -0.002 0.000 0.262 351 M C 2.181 178.551 176.300 0.117 0.000 1.065 351 M CA 1.117 56.439 55.300 0.038 0.000 1.114 351 M CB -0.453 32.177 32.600 0.051 0.000 1.361 351 M HN 0.237 nan 8.290 nan 0.000 0.408 352 L N 0.190 121.463 121.223 0.082 0.000 2.012 352 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 352 L C 2.073 179.137 176.870 0.323 0.000 1.073 352 L CA 1.921 56.877 54.840 0.192 0.000 0.748 352 L CB -0.762 41.375 42.059 0.131 0.000 0.891 352 L HN 0.226 nan 8.230 nan 0.000 0.431 353 F N -0.641 119.374 119.950 0.108 0.000 2.065 353 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 353 F C 2.364 178.208 175.800 0.073 0.000 1.112 353 F CA 0.677 58.720 58.000 0.071 0.000 1.212 353 F CB -0.945 38.085 39.000 0.049 0.000 0.975 353 F HN 0.300 nan 8.300 nan 0.000 0.476 354 G N -1.266 107.717 108.800 0.304 0.000 2.422 354 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.218 354 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.218 354 G C 1.308 176.330 174.900 0.203 0.000 1.146 354 G CA 0.690 45.914 45.100 0.207 0.000 0.769 354 G HN 0.448 nan 8.290 nan 0.000 0.547 355 Y N 0.996 121.371 120.300 0.125 0.000 2.133 355 Y HA 0.010 4.559 4.550 -0.002 0.000 0.287 355 Y C 2.563 178.538 175.900 0.125 0.000 1.134 355 Y CA 1.258 59.425 58.100 0.112 0.000 1.133 355 Y CB -0.172 38.341 38.460 0.088 0.000 0.987 355 Y HN 0.064 nan 8.280 nan 0.000 0.502 356 L N 0.192 121.396 121.223 -0.031 0.000 2.265 356 L HA -0.224 4.115 4.340 -0.002 0.000 0.215 356 L C 2.033 178.855 176.870 -0.081 0.000 1.117 356 L CA 0.934 55.704 54.840 -0.116 0.000 0.782 356 L CB -0.443 41.648 42.059 0.053 0.000 0.914 356 L HN 0.384 nan 8.230 nan 0.000 0.441 357 L N -0.914 120.294 121.223 -0.025 0.000 2.509 357 L HA -0.023 4.317 4.340 -0.002 0.000 0.222 357 L C 1.956 178.822 176.870 -0.008 0.000 1.123 357 L CA 1.135 55.965 54.840 -0.018 0.000 0.856 357 L CB -0.188 41.874 42.059 0.004 0.000 0.985 357 L HN 0.419 nan 8.230 nan 0.000 0.456 358 T N -7.256 107.284 114.554 -0.023 0.000 3.028 358 T HA 0.131 4.480 4.350 -0.002 0.000 0.262 358 T C 0.743 175.436 174.700 -0.012 0.000 0.916 358 T CA -0.130 61.980 62.100 0.016 0.000 0.873 358 T CB 0.253 69.165 68.868 0.074 0.000 1.232 358 T HN 0.090 nan 8.240 nan 0.000 0.529 359 N N 2.078 120.675 118.700 -0.171 0.000 2.782 359 N HA -0.128 4.611 4.740 -0.002 0.000 0.251 359 N C -0.030 175.539 175.510 0.098 0.000 1.101 359 N CA 1.684 54.629 53.050 -0.175 0.000 0.764 359 N CB -1.990 36.567 38.487 0.117 0.000 1.122 359 N HN 0.953 nan 8.380 nan 0.000 0.561 360 T N -3.234 111.421 114.554 0.168 0.000 2.918 360 T HA 0.801 5.150 4.350 -0.002 0.000 0.286 360 T C 0.431 175.337 174.700 0.343 0.000 1.026 360 T CA -0.263 61.972 62.100 0.226 0.000 1.031 360 T CB 2.555 71.506 68.868 0.137 0.000 1.046 360 T HN 0.351 nan 8.240 nan 0.000 0.479 361 A N 2.551 125.494 122.820 0.204 0.000 2.498 361 A HA 0.463 4.782 4.320 -0.002 0.000 0.239 361 A C 0.318 177.984 177.584 0.136 0.000 1.068 361 A CA -0.348 51.761 52.037 0.120 0.000 0.766 361 A CB -0.050 18.972 19.000 0.036 0.000 1.003 361 A HN 0.781 nan 8.150 nan 0.000 0.497 362 Q N 1.121 120.989 119.800 0.113 0.000 2.309 362 Q HA 0.445 4.784 4.340 -0.002 0.000 0.264 362 Q C -0.759 175.302 176.000 0.101 0.000 1.008 362 Q CA -0.675 55.199 55.803 0.117 0.000 0.853 362 Q CB 1.939 30.753 28.738 0.125 0.000 1.314 362 Q HN 0.610 nan 8.270 nan 0.000 0.448 363 I N 2.196 122.824 120.570 0.097 0.000 2.342 363 I HA 0.256 4.425 4.170 -0.002 0.000 0.291 363 I C 0.044 176.217 176.117 0.092 0.000 1.010 363 I CA -0.680 60.687 61.300 0.112 0.000 1.308 363 I CB -0.107 37.966 38.000 0.120 0.000 1.400 363 I HN 0.478 nan 8.210 nan 0.000 0.488 364 F N 5.782 125.708 119.950 -0.040 0.000 2.396 364 F HA 0.655 5.181 4.527 -0.001 0.000 0.343 364 F C 0.184 175.897 175.800 -0.145 0.000 1.104 364 F CA -0.330 57.608 58.000 -0.105 0.000 1.161 364 F CB 1.064 39.983 39.000 -0.135 0.000 1.146 364 F HN 0.604 nan 8.300 nan 0.000 0.522 365 A N 4.060 126.864 122.820 -0.026 0.000 2.599 365 A HA 0.551 4.870 4.320 -0.002 0.000 0.290 365 A C -1.881 175.683 177.584 -0.034 0.000 1.101 365 A CA -0.833 51.200 52.037 -0.006 0.000 0.674 365 A CB 1.170 20.137 19.000 -0.055 0.000 1.277 365 A HN 0.532 nan 8.150 nan 0.000 0.419 366 D N 0.145 120.560 120.400 0.024 0.000 2.192 366 D HA 0.487 5.126 4.640 -0.002 0.000 0.246 366 D C -0.532 175.786 176.300 0.029 0.000 1.042 366 D CA 0.014 54.086 54.000 0.120 0.000 0.847 366 D CB 1.876 42.755 40.800 0.132 0.000 1.186 366 D HN 0.166 nan 8.370 nan 0.000 0.461 367 V N 4.536 124.468 119.914 0.031 0.000 2.223 367 V HA 0.086 4.205 4.120 -0.002 0.000 0.249 367 V C 1.583 177.708 176.094 0.053 0.000 1.233 367 V CA -0.104 62.184 62.300 -0.020 0.000 1.131 367 V CB 0.404 32.170 31.823 -0.096 0.000 1.298 367 V HN 0.406 nan 8.190 nan 0.000 0.498 368 R N 3.144 123.674 120.500 0.051 0.000 2.062 368 R HA -0.005 4.334 4.340 -0.002 0.000 0.231 368 R C 0.633 177.006 176.300 0.122 0.000 1.136 368 R CA 1.499 57.639 56.100 0.067 0.000 0.948 368 R CB 0.060 30.335 30.300 -0.042 0.000 0.845 368 R HN 0.608 nan 8.270 nan 0.000 0.430 369 T N -0.834 113.849 114.554 0.215 0.000 2.956 369 T HA 0.249 4.598 4.350 -0.002 0.000 0.312 369 T C -1.814 173.049 174.700 0.271 0.000 1.151 369 T CA -0.520 61.689 62.100 0.181 0.000 1.024 369 T CB 1.482 70.430 68.868 0.134 0.000 1.140 369 T HN 0.146 nan 8.240 nan 0.000 0.473 370 Y N 1.282 121.607 120.300 0.043 0.000 2.369 370 Y HA 0.596 5.146 4.550 -0.001 0.000 0.337 370 Y C -1.677 174.255 175.900 0.053 0.000 0.961 370 Y CA -2.010 56.171 58.100 0.134 0.000 1.186 370 Y CB 0.640 39.183 38.460 0.138 0.000 1.139 370 Y HN 0.705 nan 8.280 nan 0.000 0.494 371 W N 6.332 127.373 121.300 -0.431 0.000 2.283 371 W HA 0.456 5.116 4.660 -0.001 0.000 0.317 371 W C 0.180 176.256 176.519 -0.739 0.000 1.042 371 W CA -0.566 56.502 57.345 -0.460 0.000 1.348 371 W CB 1.171 30.524 29.460 -0.177 0.000 1.216 371 W HN 0.702 nan 8.180 nan 0.000 0.404 372 S N 3.203 118.538 115.700 -0.609 0.000 2.614 372 S HA 0.308 4.777 4.470 -0.002 0.000 0.265 372 S C -1.721 172.862 174.600 -0.029 0.000 1.303 372 S CA -0.982 57.042 58.200 -0.293 0.000 1.000 372 S CB 1.515 64.684 63.200 -0.051 0.000 0.935 372 S HN 0.237 nan 8.310 nan 0.000 0.551 373 P HA -0.080 nan 4.420 nan 0.000 0.215 373 P C 1.049 178.354 177.300 0.008 0.000 1.153 373 P CA 1.293 64.394 63.100 0.002 0.000 0.853 373 P CB -0.012 31.690 31.700 0.003 0.000 0.788 374 E N -0.378 119.835 120.200 0.023 0.000 2.077 374 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 374 E C 2.129 178.763 176.600 0.056 0.000 0.989 374 E CA 1.559 57.976 56.400 0.027 0.000 0.800 374 E CB -1.229 28.486 29.700 0.025 0.000 0.746 374 E HN 0.145 nan 8.360 nan 0.000 0.452 375 A N 0.472 123.345 122.820 0.089 0.000 1.902 375 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 375 A C 2.480 180.238 177.584 0.291 0.000 1.181 375 A CA 1.433 53.583 52.037 0.187 0.000 0.623 375 A CB -0.717 18.387 19.000 0.172 0.000 0.818 375 A HN 0.154 nan 8.150 nan 0.000 0.443 376 V N 0.118 120.162 119.914 0.217 0.000 2.358 376 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 376 V C 2.558 178.657 176.094 0.008 0.000 1.047 376 V CA 2.381 64.692 62.300 0.019 0.000 1.035 376 V CB -0.602 31.164 31.823 -0.096 0.000 0.658 376 V HN 0.590 nan 8.190 nan 0.000 0.452 377 K N 0.633 121.041 120.400 0.013 0.000 2.103 377 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 377 K C 2.273 178.886 176.600 0.022 0.000 1.048 377 K CA 1.626 57.913 56.287 -0.000 0.000 0.930 377 K CB -0.374 32.113 32.500 -0.022 0.000 0.716 377 K HN 0.355 nan 8.250 nan 0.000 0.444 378 R N -0.531 119.996 120.500 0.046 0.000 2.075 378 R HA -0.037 4.302 4.340 -0.002 0.000 0.232 378 R C 1.716 178.050 176.300 0.057 0.000 1.126 378 R CA 1.440 57.571 56.100 0.051 0.000 0.963 378 R CB -0.028 30.311 30.300 0.064 0.000 0.858 378 R HN 0.084 nan 8.270 nan 0.000 0.435 379 V N -0.065 119.897 119.914 0.079 0.000 2.788 379 V HA -0.077 4.042 4.120 -0.002 0.000 0.251 379 V C 1.834 177.928 176.094 0.001 0.000 1.068 379 V CA 1.881 64.220 62.300 0.064 0.000 1.090 379 V CB 0.599 32.504 31.823 0.137 0.000 0.710 379 V HN 0.667 nan 8.190 nan 0.000 0.467 380 T N -4.442 110.101 114.554 -0.018 0.000 3.004 380 T HA 0.329 4.678 4.350 -0.002 0.000 0.266 380 T C 1.561 176.272 174.700 0.018 0.000 0.986 380 T CA 0.854 62.936 62.100 -0.030 0.000 0.902 380 T CB 0.917 69.736 68.868 -0.081 0.000 1.118 380 T HN 0.768 nan 8.240 nan 0.000 0.522 381 G N 1.149 109.966 108.800 0.028 0.000 2.175 381 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.265 381 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.265 381 G C -0.123 174.820 174.900 0.070 0.000 0.979 381 G CA 0.566 45.686 45.100 0.034 0.000 0.663 381 G HN 0.875 nan 8.290 nan 0.000 0.533 382 Y N 1.435 121.689 120.300 -0.075 0.000 2.342 382 Y HA 0.606 5.155 4.550 -0.002 0.000 0.334 382 Y C 0.351 176.202 175.900 -0.081 0.000 1.067 382 Y CA -0.326 57.724 58.100 -0.084 0.000 1.128 382 Y CB 1.574 39.965 38.460 -0.114 0.000 1.200 382 Y HN 0.062 nan 8.280 nan 0.000 0.464 383 T N 7.435 121.548 114.554 -0.734 0.000 2.767 383 T HA 0.336 4.685 4.350 -0.002 0.000 0.288 383 T C -0.198 173.921 174.700 -0.968 0.000 0.963 383 T CA -0.560 61.167 62.100 -0.622 0.000 1.019 383 T CB 0.287 68.935 68.868 -0.367 0.000 0.923 383 T HN 0.537 nan 8.240 nan 0.000 0.468 384 L N 3.990 124.896 121.223 -0.527 0.000 2.490 384 L HA 0.228 4.568 4.340 -0.002 0.000 0.274 384 L C 0.907 177.627 176.870 -0.250 0.000 1.201 384 L CA 0.276 54.913 54.840 -0.338 0.000 0.869 384 L CB 0.198 42.172 42.059 -0.141 0.000 1.123 384 L HN 0.659 nan 8.230 nan 0.000 0.484 385 E N 1.219 121.325 120.200 -0.157 0.000 2.370 385 E HA 0.625 4.974 4.350 -0.002 0.000 0.259 385 E C 0.420 176.997 176.600 -0.038 0.000 0.947 385 E CA -0.452 55.895 56.400 -0.089 0.000 0.809 385 E CB 1.307 30.971 29.700 -0.060 0.000 1.300 385 E HN 0.674 nan 8.360 nan 0.000 0.419 386 G N 0.804 109.585 108.800 -0.032 0.000 2.582 386 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.300 386 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.300 386 G C 0.654 175.537 174.900 -0.028 0.000 1.300 386 G CA 0.665 45.748 45.100 -0.028 0.000 0.959 386 G HN 0.600 nan 8.290 nan 0.000 0.548 387 R N 0.285 120.764 120.500 -0.035 0.000 2.211 387 R HA -0.019 4.320 4.340 -0.002 0.000 0.240 387 R C 2.940 179.239 176.300 -0.003 0.000 1.144 387 R CA 1.681 57.763 56.100 -0.031 0.000 0.992 387 R CB -0.481 29.787 30.300 -0.053 0.000 0.869 387 R HN 0.662 nan 8.270 nan 0.000 0.462 388 A N 0.753 123.573 122.820 0.000 0.000 2.169 388 A HA 0.149 4.468 4.320 -0.002 0.000 0.212 388 A C 2.244 179.826 177.584 -0.004 0.000 1.153 388 A CA 0.847 52.889 52.037 0.007 0.000 0.756 388 A CB -0.157 18.841 19.000 -0.003 0.000 0.813 388 A HN 0.321 nan 8.150 nan 0.000 0.471 389 A N 1.072 123.882 122.820 -0.017 0.000 1.958 389 A HA -0.227 4.092 4.320 -0.002 0.000 0.221 389 A C 1.553 179.139 177.584 0.003 0.000 1.178 389 A CA 1.820 53.840 52.037 -0.028 0.000 0.642 389 A CB -0.492 18.491 19.000 -0.029 0.000 0.816 389 A HN 0.538 nan 8.150 nan 0.000 0.453 390 N N -0.124 118.598 118.700 0.038 0.000 2.313 390 N HA 0.332 5.071 4.740 -0.002 0.000 0.207 390 N C 0.597 176.195 175.510 0.146 0.000 1.141 390 N CA 1.038 54.137 53.050 0.081 0.000 0.830 390 N CB 0.343 38.882 38.487 0.086 0.000 1.008 390 N HN 0.726 nan 8.380 nan 0.000 0.481 391 G N 1.072 109.942 108.800 0.117 0.000 2.570 391 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.686 391 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.686 391 G C -0.923 174.087 174.900 0.184 0.000 1.257 391 G CA -0.652 44.545 45.100 0.161 0.000 0.846 391 G HN 0.209 nan 8.290 nan 0.000 0.627 392 I N -2.256 118.437 120.570 0.204 0.000 2.969 392 I HA 0.873 5.042 4.170 -0.002 0.000 0.307 392 I C -0.458 175.931 176.117 0.453 0.000 1.149 392 I CA -1.700 59.765 61.300 0.276 0.000 1.008 392 I CB 2.421 40.539 38.000 0.198 0.000 1.232 392 I HN 0.561 nan 8.210 nan 0.000 0.435 393 I N 2.175 123.063 120.570 0.530 0.000 2.433 393 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 393 I C -0.475 176.045 176.117 0.673 0.000 1.001 393 I CA -0.483 61.171 61.300 0.589 0.000 1.119 393 I CB 1.732 40.040 38.000 0.512 0.000 1.289 393 I HN 0.655 nan 8.210 nan 0.000 0.438 394 H N 7.053 126.432 119.070 0.514 0.000 2.846 394 H HA 0.397 4.952 4.556 -0.002 0.000 0.278 394 H C -1.003 174.390 175.328 0.108 0.000 1.117 394 H CA -0.691 55.533 56.048 0.293 0.000 1.406 394 H CB 0.634 30.640 29.762 0.406 0.000 1.445 394 H HN 0.402 nan 8.280 nan 0.000 0.469 395 L N 7.881 129.195 121.223 0.151 0.000 2.257 395 L HA 0.374 4.713 4.340 -0.002 0.000 0.290 395 L C -0.340 176.468 176.870 -0.103 0.000 1.044 395 L CA -0.392 54.442 54.840 -0.011 0.000 0.810 395 L CB 1.195 43.243 42.059 -0.019 0.000 1.193 395 L HN 0.658 nan 8.230 nan 0.000 0.425 396 I N 3.367 123.851 120.570 -0.144 0.000 2.654 396 I HA 0.216 4.386 4.170 -0.002 0.000 0.282 396 I C -0.988 175.103 176.117 -0.044 0.000 1.258 396 I CA -0.393 60.829 61.300 -0.130 0.000 1.088 396 I CB 1.452 39.287 38.000 -0.276 0.000 1.316 396 I HN 0.549 nan 8.210 nan 0.000 0.448 397 N N 3.814 122.466 118.700 -0.080 0.000 2.444 397 N HA 0.124 4.863 4.740 -0.002 0.000 0.255 397 N C 0.637 175.896 175.510 -0.420 0.000 1.255 397 N CA 0.451 53.411 53.050 -0.151 0.000 0.933 397 N CB 1.209 39.628 38.487 -0.115 0.000 1.143 397 N HN 0.540 nan 8.380 nan 0.000 0.453 398 S N 0.786 116.070 115.700 -0.693 0.000 3.188 398 S HA 0.279 4.748 4.470 -0.002 0.000 0.257 398 S C 1.134 174.770 174.600 -1.607 0.000 1.163 398 S CA 0.082 57.289 58.200 -1.655 0.000 1.259 398 S CB -1.093 61.505 63.200 -1.003 0.000 0.995 398 S HN 0.901 nan 8.310 nan 0.000 0.474 399 G N -0.669 107.417 108.800 -1.190 0.000 2.545 399 G HA2 0.139 4.099 3.960 -0.002 0.000 0.195 399 G HA3 0.139 4.099 3.960 -0.002 0.000 0.195 399 G C 0.039 174.716 174.900 -0.372 0.000 1.009 399 G CA -0.273 44.394 45.100 -0.721 0.000 0.703 399 G HN 1.299 nan 8.290 nan 0.000 0.479 400 A N -0.221 122.383 122.820 -0.360 0.000 2.374 400 A HA 1.132 5.451 4.320 -0.002 0.000 0.317 400 A C -0.055 177.433 177.584 -0.160 0.000 1.094 400 A CA 0.232 52.135 52.037 -0.223 0.000 0.765 400 A CB 1.773 20.635 19.000 -0.230 0.000 1.268 400 A HN 2.244 nan 8.150 nan 0.000 0.438 401 A N 0.239 123.027 122.820 -0.052 0.000 2.585 401 A HA 0.717 5.037 4.320 -0.002 0.000 0.299 401 A C -0.167 177.509 177.584 0.154 0.000 1.047 401 A CA -0.027 52.050 52.037 0.066 0.000 0.723 401 A CB -0.001 19.041 19.000 0.071 0.000 1.275 401 A HN 2.591 nan 8.150 nan 0.000 0.408 402 A N 1.196 124.091 122.820 0.124 0.000 2.561 402 A HA 0.435 4.754 4.320 -0.002 0.000 0.234 402 A C 1.076 178.725 177.584 0.108 0.000 1.055 402 A CA 0.288 52.357 52.037 0.053 0.000 0.756 402 A CB -0.277 18.732 19.000 0.015 0.000 0.986 402 A HN 1.292 nan 8.150 nan 0.000 0.505 403 L N 1.035 122.266 121.223 0.014 0.000 2.362 403 L HA -0.155 4.184 4.340 -0.002 0.000 0.219 403 L C 1.263 178.095 176.870 -0.064 0.000 1.134 403 L CA 1.183 56.045 54.840 0.036 0.000 0.807 403 L CB -0.516 41.610 42.059 0.112 0.000 0.927 403 L HN 0.743 nan 8.230 nan 0.000 0.447 404 D N 0.283 120.659 120.400 -0.040 0.000 2.263 404 D HA -0.129 4.510 4.640 -0.002 0.000 0.208 404 D C 2.159 178.388 176.300 -0.119 0.000 0.971 404 D CA 1.114 55.099 54.000 -0.026 0.000 0.867 404 D CB -0.233 40.571 40.800 0.006 0.000 0.929 404 D HN 0.294 nan 8.370 nan 0.000 0.492 405 G N 0.395 109.102 108.800 -0.155 0.000 2.535 405 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 405 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 405 G C 1.667 176.194 174.900 -0.623 0.000 1.122 405 G CA 1.448 46.444 45.100 -0.174 0.000 0.769 405 G HN 0.421 nan 8.290 nan 0.000 0.549 406 T N -2.395 111.604 114.554 -0.925 0.000 2.915 406 T HA 0.227 4.576 4.350 -0.002 0.000 0.269 406 T C 2.123 176.649 174.700 -0.291 0.000 1.071 406 T CA 1.119 62.737 62.100 -0.803 0.000 1.132 406 T CB -0.320 68.228 68.868 -0.533 0.000 0.878 406 T HN 1.313 nan 8.240 nan 0.000 0.479 407 G N 1.139 109.828 108.800 -0.185 0.000 2.148 407 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.254 407 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.254 407 G C 0.723 175.584 174.900 -0.065 0.000 0.981 407 G CA 0.406 45.463 45.100 -0.072 0.000 0.670 407 G HN 0.499 nan 8.290 nan 0.000 0.528 408 E N 0.175 120.324 120.200 -0.085 0.000 2.208 408 E HA -0.019 4.331 4.350 -0.002 0.000 0.193 408 E C 1.554 178.121 176.600 -0.055 0.000 0.988 408 E CA 0.555 56.920 56.400 -0.058 0.000 0.828 408 E CB -0.020 29.648 29.700 -0.054 0.000 0.763 408 E HN 0.825 nan 8.360 nan 0.000 0.478 409 Q N 0.723 120.484 119.800 -0.065 0.000 2.361 409 Q HA 0.085 4.424 4.340 -0.002 0.000 0.276 409 Q C -0.419 175.528 176.000 -0.089 0.000 1.022 409 Q CA 0.660 56.416 55.803 -0.078 0.000 0.898 409 Q CB 0.640 29.323 28.738 -0.093 0.000 1.246 409 Q HN -0.108 nan 8.270 nan 0.000 0.410 410 T N 2.523 117.028 114.554 -0.083 0.000 2.900 410 T HA 0.535 4.884 4.350 -0.002 0.000 0.295 410 T C -0.985 173.669 174.700 -0.078 0.000 1.044 410 T CA -0.884 61.173 62.100 -0.072 0.000 0.995 410 T CB 1.527 70.368 68.868 -0.046 0.000 1.072 410 T HN 0.419 nan 8.240 nan 0.000 0.473 411 K N 1.950 122.310 120.400 -0.067 0.000 2.565 411 K HA 0.301 4.620 4.320 -0.002 0.000 0.249 411 K C -1.028 175.555 176.600 -0.027 0.000 0.958 411 K CA -0.526 55.726 56.287 -0.058 0.000 0.806 411 K CB 0.889 33.342 32.500 -0.078 0.000 1.194 411 K HN 0.643 nan 8.250 nan 0.000 0.434 412 D N 3.515 123.901 120.400 -0.022 0.000 2.708 412 D HA -0.188 4.451 4.640 -0.002 0.000 0.236 412 D C 0.589 176.887 176.300 -0.003 0.000 1.146 412 D CA 1.760 55.754 54.000 -0.009 0.000 0.662 412 D CB -1.119 39.681 40.800 -0.001 0.000 1.059 412 D HN 1.144 nan 8.370 nan 0.000 0.428 413 G N -0.332 108.463 108.800 -0.009 0.000 2.168 413 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.257 413 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.257 413 G C 0.206 175.110 174.900 0.005 0.000 0.997 413 G CA 1.055 46.153 45.100 -0.004 0.000 0.708 413 G HN 0.509 nan 8.290 nan 0.000 0.520 414 K N 0.761 121.166 120.400 0.007 0.000 2.318 414 K HA 0.528 4.847 4.320 -0.002 0.000 0.249 414 K C -2.575 174.034 176.600 0.014 0.000 0.942 414 K CA -2.202 54.102 56.287 0.027 0.000 0.808 414 K CB 2.863 35.395 32.500 0.053 0.000 1.189 414 K HN -0.006 nan 8.250 nan 0.000 0.428 415 P HA 0.046 nan 4.420 nan 0.000 0.276 415 P C -0.620 176.682 177.300 0.004 0.000 1.235 415 P CA -0.203 62.906 63.100 0.015 0.000 0.772 415 P CB 0.962 32.692 31.700 0.050 0.000 0.871 416 V N 1.013 120.841 119.914 -0.143 0.000 3.096 416 V HA 0.617 4.736 4.120 -0.002 0.000 0.310 416 V C -1.050 174.768 176.094 -0.460 0.000 1.438 416 V CA -1.067 60.936 62.300 -0.494 0.000 1.042 416 V CB 1.907 33.281 31.823 -0.749 0.000 1.069 416 V HN 0.313 nan 8.190 nan 0.000 0.470 417 I N 1.495 121.619 120.570 -0.744 0.000 2.503 417 I HA 0.474 4.643 4.170 -0.002 0.000 0.282 417 I C -0.492 175.407 176.117 -0.363 0.000 1.059 417 I CA -0.514 60.590 61.300 -0.327 0.000 1.081 417 I CB 1.867 39.815 38.000 -0.088 0.000 1.210 417 I HN 0.832 nan 8.210 nan 0.000 0.450 418 K N 5.682 125.926 120.400 -0.260 0.000 2.139 418 K HA 0.725 5.044 4.320 -0.002 0.000 0.243 418 K C -2.845 173.624 176.600 -0.217 0.000 0.983 418 K CA -2.027 54.111 56.287 -0.248 0.000 0.890 418 K CB 0.486 32.833 32.500 -0.255 0.000 1.090 418 K HN 0.065 nan 8.250 nan 0.000 0.445 419 P HA -0.076 nan 4.420 nan 0.000 0.269 419 P C -0.076 176.919 177.300 -0.509 0.000 1.209 419 P CA -0.180 62.623 63.100 -0.494 0.000 0.776 419 P CB 0.098 31.119 31.700 -1.130 0.000 0.876 420 Y N 2.331 122.473 120.300 -0.264 0.000 2.298 420 Y HA -0.252 4.297 4.550 -0.002 0.000 0.287 420 Y C 1.499 177.341 175.900 -0.097 0.000 1.164 420 Y CA 1.080 59.118 58.100 -0.104 0.000 1.229 420 Y CB -1.991 36.479 38.460 0.015 0.000 0.977 420 Y HN 0.412 nan 8.280 nan 0.000 0.538 421 Y N 0.139 119.822 120.300 -1.028 0.000 2.553 421 Y HA 0.313 4.862 4.550 -0.002 0.000 0.303 421 Y C 0.862 176.543 175.900 -0.365 0.000 1.194 421 Y CA 0.083 57.719 58.100 -0.774 0.000 1.305 421 Y CB -0.658 37.298 38.460 -0.839 0.000 1.045 421 Y HN 0.302 nan 8.280 nan 0.000 0.514 422 E N 0.430 120.404 120.200 -0.376 0.000 2.601 422 E HA 0.228 4.577 4.350 -0.002 0.000 0.219 422 E C -0.078 176.427 176.600 -0.159 0.000 0.964 422 E CA -0.200 56.062 56.400 -0.230 0.000 1.050 422 E CB 0.503 30.030 29.700 -0.289 0.000 1.068 422 E HN 0.372 nan 8.360 nan 0.000 0.496 423 L N 2.354 123.497 121.223 -0.133 0.000 2.461 423 L HA 0.100 4.440 4.340 -0.002 0.000 0.272 423 L C 0.810 177.641 176.870 -0.066 0.000 1.197 423 L CA 0.234 55.028 54.840 -0.077 0.000 0.836 423 L CB 0.500 42.549 42.059 -0.016 0.000 1.105 423 L HN 0.053 nan 8.230 nan 0.000 0.477 424 T N -2.947 111.565 114.554 -0.069 0.000 2.918 424 T HA 0.215 4.564 4.350 -0.002 0.000 0.286 424 T C 0.623 175.280 174.700 -0.072 0.000 1.026 424 T CA -0.947 61.116 62.100 -0.062 0.000 1.031 424 T CB 1.601 70.434 68.868 -0.058 0.000 1.046 424 T HN 0.504 nan 8.240 nan 0.000 0.479 425 D N 0.528 120.892 120.400 -0.061 0.000 2.228 425 D HA -0.141 4.498 4.640 -0.002 0.000 0.203 425 D C 1.632 177.881 176.300 -0.084 0.000 0.988 425 D CA 1.390 55.347 54.000 -0.070 0.000 0.864 425 D CB 0.085 40.859 40.800 -0.044 0.000 0.928 425 D HN 0.832 nan 8.370 nan 0.000 0.469 426 E N 1.132 121.290 120.200 -0.070 0.000 2.047 426 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 426 E C 1.516 178.067 176.600 -0.081 0.000 0.987 426 E CA 1.194 57.554 56.400 -0.066 0.000 0.799 426 E CB 0.057 29.727 29.700 -0.051 0.000 0.752 426 E HN 0.065 nan 8.360 nan 0.000 0.449 427 D N 0.397 120.745 120.400 -0.086 0.000 2.092 427 D HA -0.188 4.451 4.640 -0.002 0.000 0.193 427 D C 2.144 178.367 176.300 -0.129 0.000 0.994 427 D CA 1.525 55.472 54.000 -0.087 0.000 0.828 427 D CB -0.314 40.440 40.800 -0.077 0.000 0.963 427 D HN 0.307 nan 8.370 nan 0.000 0.450 428 I N 0.983 121.416 120.570 -0.229 0.000 2.127 428 I HA -0.267 3.902 4.170 -0.002 0.000 0.241 428 I C 2.605 178.509 176.117 -0.356 0.000 1.075 428 I CA 1.080 62.065 61.300 -0.525 0.000 1.334 428 I CB -0.343 37.258 38.000 -0.664 0.000 1.040 428 I HN -0.022 nan 8.210 nan 0.000 0.405 429 K N 1.815 122.091 120.400 -0.207 0.000 2.020 429 K HA -0.233 4.086 4.320 -0.002 0.000 0.212 429 K C 2.008 178.566 176.600 -0.071 0.000 1.050 429 K CA 1.850 58.066 56.287 -0.118 0.000 0.929 429 K CB -0.195 32.256 32.500 -0.082 0.000 0.714 429 K HN 0.316 nan 8.250 nan 0.000 0.443 430 K N -0.051 120.312 120.400 -0.062 0.000 2.147 430 K HA -0.109 4.211 4.320 -0.002 0.000 0.205 430 K C 2.400 178.994 176.600 -0.011 0.000 1.049 430 K CA 1.280 57.547 56.287 -0.032 0.000 0.936 430 K CB -0.206 32.272 32.500 -0.036 0.000 0.722 430 K HN 0.219 nan 8.250 nan 0.000 0.446 431 C N 1.048 120.345 119.300 -0.004 0.000 2.425 431 C HA -0.070 4.389 4.460 -0.002 0.000 0.277 431 C C 2.569 177.637 174.990 0.130 0.000 1.280 431 C CA 0.582 59.637 59.018 0.061 0.000 1.744 431 C CB -0.765 27.085 27.740 0.183 0.000 1.989 431 C HN 0.410 nan 8.230 nan 0.000 0.491 432 L N 0.252 121.556 121.223 0.135 0.000 2.109 432 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 432 L C 2.618 179.562 176.870 0.124 0.000 1.086 432 L CA 1.459 56.408 54.840 0.182 0.000 0.760 432 L CB -0.630 41.491 42.059 0.103 0.000 0.910 432 L HN 0.432 nan 8.230 nan 0.000 0.437 433 E N 0.184 120.419 120.200 0.059 0.000 2.106 433 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 433 E C 2.085 178.722 176.600 0.062 0.000 0.984 433 E CA 1.046 57.474 56.400 0.047 0.000 0.806 433 E CB -0.141 29.569 29.700 0.017 0.000 0.750 433 E HN 0.470 nan 8.360 nan 0.000 0.458 434 A N 1.060 123.912 122.820 0.054 0.000 2.239 434 A HA -0.008 4.311 4.320 -0.002 0.000 0.209 434 A C 0.843 178.489 177.584 0.104 0.000 1.171 434 A CA 0.583 52.653 52.037 0.055 0.000 0.768 434 A CB -0.002 19.001 19.000 0.005 0.000 0.790 434 A HN 0.048 nan 8.150 nan 0.000 0.478 435 T N 0.160 114.785 114.554 0.118 0.000 2.912 435 T HA 0.565 4.914 4.350 -0.002 0.000 0.288 435 T C -0.672 174.063 174.700 0.059 0.000 1.030 435 T CA -0.462 61.703 62.100 0.107 0.000 1.020 435 T CB 1.621 70.538 68.868 0.083 0.000 1.056 435 T HN 0.366 nan 8.240 nan 0.000 0.480 436 Q N 1.041 120.822 119.800 -0.031 0.000 2.323 436 Q HA 0.442 4.781 4.340 -0.002 0.000 0.271 436 Q C -1.473 174.473 176.000 -0.090 0.000 1.048 436 Q CA -0.646 55.188 55.803 0.051 0.000 0.792 436 Q CB 2.178 30.982 28.738 0.109 0.000 1.280 436 Q HN 0.539 nan 8.270 nan 0.000 0.441 437 F N 2.552 122.665 119.950 0.272 0.000 2.350 437 F HA 0.333 4.859 4.527 -0.002 0.000 0.365 437 F C 0.386 176.403 175.800 0.360 0.000 1.122 437 F CA -0.690 57.521 58.000 0.352 0.000 1.139 437 F CB 0.553 39.849 39.000 0.494 0.000 1.220 437 F HN 0.113 nan 8.300 nan 0.000 0.499 438 R N 3.297 124.017 120.500 0.367 0.000 2.404 438 R HA 0.374 4.713 4.340 -0.002 0.000 0.291 438 R C -2.735 173.735 176.300 0.283 0.000 1.025 438 R CA -2.601 53.683 56.100 0.307 0.000 0.991 438 R CB 0.350 30.769 30.300 0.199 0.000 1.053 438 R HN 0.233 nan 8.270 nan 0.000 0.479 439 P HA -0.020 nan 4.420 nan 0.000 0.263 439 P C -0.346 176.934 177.300 -0.035 0.000 1.195 439 P CA 0.275 63.331 63.100 -0.073 0.000 0.762 439 P CB 0.471 32.172 31.700 0.001 0.000 0.799 440 A N 3.840 126.580 122.820 -0.133 0.000 2.586 440 A HA 0.059 4.378 4.320 -0.002 0.000 0.231 440 A C 0.450 178.159 177.584 0.208 0.000 1.055 440 A CA 0.437 52.522 52.037 0.080 0.000 0.756 440 A CB -0.367 18.641 19.000 0.015 0.000 0.988 440 A HN 0.502 nan 8.150 nan 0.000 0.509 441 S N 1.621 117.566 115.700 0.409 0.000 2.423 441 S HA 0.205 4.674 4.470 -0.002 0.000 0.302 441 S C 1.718 176.430 174.600 0.185 0.000 1.143 441 S CA 0.206 58.542 58.200 0.228 0.000 1.080 441 S CB 0.296 63.629 63.200 0.222 0.000 1.081 441 S HN 1.005 nan 8.310 nan 0.000 0.522 442 T N 0.492 115.113 114.554 0.110 0.000 2.869 442 T HA -0.240 4.109 4.350 -0.002 0.000 0.270 442 T C 1.519 176.261 174.700 0.071 0.000 1.082 442 T CA 1.405 63.585 62.100 0.134 0.000 1.123 442 T CB -0.464 68.522 68.868 0.197 0.000 0.856 442 T HN 0.812 nan 8.240 nan 0.000 0.499 443 E N -0.545 119.571 120.200 -0.140 0.000 2.274 443 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 443 E C 1.477 177.957 176.600 -0.199 0.000 0.996 443 E CA 0.773 57.039 56.400 -0.223 0.000 0.840 443 E CB -0.358 28.987 29.700 -0.592 0.000 0.772 443 E HN 0.583 nan 8.360 nan 0.000 0.491 444 Y N -0.117 120.022 120.300 -0.268 0.000 2.422 444 Y HA 0.221 4.770 4.550 -0.001 0.000 0.291 444 Y C 0.538 176.040 175.900 -0.663 0.000 1.144 444 Y CA -0.280 57.480 58.100 -0.567 0.000 1.208 444 Y CB 0.346 38.223 38.460 -0.972 0.000 1.195 444 Y HN -0.063 nan 8.280 nan 0.000 0.535 445 F N 0.520 120.615 119.950 0.241 0.000 2.334 445 F HA 0.414 4.940 4.527 -0.002 0.000 0.343 445 F C 1.060 176.906 175.800 0.077 0.000 1.136 445 F CA -1.073 57.014 58.000 0.145 0.000 1.237 445 F CB 0.253 39.331 39.000 0.131 0.000 1.525 445 F HN -0.178 nan 8.300 nan 0.000 0.528 446 R N 0.671 121.260 120.500 0.149 0.000 2.139 446 R HA -0.148 4.191 4.340 -0.002 0.000 0.243 446 R C 2.218 178.524 176.300 0.010 0.000 1.145 446 R CA 1.360 57.504 56.100 0.074 0.000 0.976 446 R CB -0.396 29.930 30.300 0.043 0.000 0.866 446 R HN 0.732 nan 8.270 nan 0.000 0.449 447 G N -0.187 108.620 108.800 0.010 0.000 2.744 447 G HA2 0.272 4.231 3.960 -0.002 0.000 0.211 447 G HA3 0.272 4.231 3.960 -0.002 0.000 0.211 447 G C 0.622 175.481 174.900 -0.068 0.000 1.143 447 G CA 0.364 45.403 45.100 -0.101 0.000 0.788 447 G HN 0.616 nan 8.290 nan 0.000 0.534 448 G N -1.539 107.256 108.800 -0.007 0.000 2.512 448 G HA2 0.463 4.422 3.960 -0.002 0.000 0.210 448 G HA3 0.463 4.422 3.960 -0.002 0.000 0.210 448 G C 0.365 175.176 174.900 -0.148 0.000 1.295 448 G CA 0.161 45.203 45.100 -0.097 0.000 0.934 448 G HN 2.172 nan 8.290 nan 0.000 0.554 449 G N -2.790 105.770 108.800 -0.400 0.000 2.331 449 G HA2 0.544 4.503 3.960 -0.002 0.000 0.479 449 G HA3 0.544 4.503 3.960 -0.002 0.000 0.479 449 G C -1.295 173.063 174.900 -0.904 0.000 1.262 449 G CA 0.225 45.051 45.100 -0.457 0.000 1.029 449 G HN 1.939 nan 8.290 nan 0.000 0.487 450 Y N 0.459 120.619 120.300 -0.232 0.000 2.396 450 Y HA 0.633 5.183 4.550 -0.002 0.000 0.332 450 Y C 0.669 176.591 175.900 0.036 0.000 1.034 450 Y CA -0.189 57.826 58.100 -0.140 0.000 1.057 450 Y CB 2.341 40.574 38.460 -0.379 0.000 1.220 450 Y HN 0.979 nan 8.280 nan 0.000 0.440 451 S N 0.506 116.315 115.700 0.182 0.000 2.646 451 S HA 0.598 5.067 4.470 -0.002 0.000 0.276 451 S C -0.257 174.405 174.600 0.104 0.000 1.222 451 S CA -0.789 57.475 58.200 0.106 0.000 1.014 451 S CB 1.459 64.753 63.200 0.157 0.000 0.991 451 S HN 0.509 nan 8.310 nan 0.000 0.533 452 T N 2.259 116.797 114.554 -0.027 0.000 2.743 452 T HA 0.350 4.700 4.350 -0.002 0.000 0.293 452 T C -0.839 173.742 174.700 -0.199 0.000 0.945 452 T CA -0.181 61.806 62.100 -0.188 0.000 1.030 452 T CB 0.458 69.239 68.868 -0.145 0.000 0.912 452 T HN 0.710 nan 8.240 nan 0.000 0.483 453 D N 3.841 124.137 120.400 -0.172 0.000 2.440 453 D HA 0.516 5.155 4.640 -0.002 0.000 0.239 453 D C -0.831 175.479 176.300 0.016 0.000 1.084 453 D CA -0.685 53.266 54.000 -0.082 0.000 0.843 453 D CB 0.247 41.063 40.800 0.027 0.000 1.097 453 D HN 0.340 nan 8.370 nan 0.000 0.531 454 F N 2.246 122.210 119.950 0.022 0.000 2.741 454 F HA 0.656 5.182 4.527 -0.002 0.000 0.313 454 F C -2.543 173.276 175.800 0.033 0.000 1.153 454 F CA -1.557 56.455 58.000 0.019 0.000 0.931 454 F CB 0.710 39.710 39.000 -0.001 0.000 1.335 454 F HN 0.103 nan 8.300 nan 0.000 0.460 455 L N 2.030 123.546 121.223 0.490 0.000 2.372 455 L HA 0.631 4.970 4.340 -0.002 0.000 0.274 455 L C -0.465 176.552 176.870 0.244 0.000 0.988 455 L CA -0.097 54.907 54.840 0.273 0.000 0.833 455 L CB 1.490 43.546 42.059 -0.004 0.000 1.236 455 L HN 0.828 nan 8.230 nan 0.000 0.410 456 T N 4.357 119.076 114.554 0.275 0.000 2.902 456 T HA 0.120 4.469 4.350 -0.002 0.000 0.301 456 T C 0.235 175.006 174.700 0.119 0.000 1.012 456 T CA -0.014 62.178 62.100 0.154 0.000 1.151 456 T CB -0.007 68.984 68.868 0.205 0.000 0.946 456 T HN 0.469 nan 8.240 nan 0.000 0.542 457 K N 2.217 122.660 120.400 0.072 0.000 2.401 457 K HA 0.306 4.625 4.320 -0.002 0.000 0.278 457 K C 1.063 177.739 176.600 0.126 0.000 1.018 457 K CA -0.361 55.974 56.287 0.079 0.000 0.981 457 K CB 0.553 33.081 32.500 0.045 0.000 0.933 457 K HN 0.740 nan 8.250 nan 0.000 0.477 458 G N 0.047 108.927 108.800 0.133 0.000 2.599 458 G HA2 0.402 4.361 3.960 -0.002 0.000 0.264 458 G HA3 0.402 4.361 3.960 -0.002 0.000 0.264 458 G C 0.759 175.748 174.900 0.147 0.000 1.200 458 G CA 0.040 45.238 45.100 0.163 0.000 0.896 458 G HN 0.752 nan 8.290 nan 0.000 0.536 459 G N -0.860 108.047 108.800 0.178 0.000 2.175 459 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.244 459 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.244 459 G C 0.450 175.516 174.900 0.276 0.000 0.982 459 G CA 0.546 45.748 45.100 0.170 0.000 0.641 459 G HN 0.866 nan 8.290 nan 0.000 0.527 460 M N 3.097 122.869 119.600 0.287 0.000 2.120 460 M HA 0.452 4.931 4.480 -0.002 0.000 0.354 460 M C -2.039 174.389 176.300 0.213 0.000 1.287 460 M CA -2.201 53.265 55.300 0.277 0.000 1.103 460 M CB 1.243 33.995 32.600 0.253 0.000 1.623 460 M HN 0.015 nan 8.290 nan 0.000 0.471 461 P HA 0.168 nan 4.420 nan 0.000 0.271 461 P C -1.283 175.776 177.300 -0.402 0.000 1.216 461 P CA -0.131 62.583 63.100 -0.644 0.000 0.771 461 P CB 0.683 31.755 31.700 -1.048 0.000 0.864 462 V N -0.027 119.793 119.914 -0.158 0.000 3.206 462 V HA 0.780 4.899 4.120 -0.002 0.000 0.305 462 V C -0.817 175.351 176.094 0.123 0.000 1.257 462 V CA -0.754 61.549 62.300 0.005 0.000 1.057 462 V CB 1.953 33.845 31.823 0.114 0.000 1.075 462 V HN 0.446 nan 8.190 nan 0.000 0.443 463 T N 3.440 118.033 114.554 0.065 0.000 2.881 463 T HA 0.662 5.011 4.350 -0.002 0.000 0.291 463 T C -0.382 174.320 174.700 0.004 0.000 0.990 463 T CA -0.143 61.998 62.100 0.069 0.000 0.976 463 T CB 0.980 69.892 68.868 0.073 0.000 0.970 463 T HN 1.082 nan 8.240 nan 0.000 0.438 464 I N 1.136 121.667 120.570 -0.065 0.000 2.437 464 I HA 0.910 5.079 4.170 -0.002 0.000 0.298 464 I C -0.037 176.190 176.117 0.184 0.000 0.984 464 I CA -0.540 60.684 61.300 -0.128 0.000 1.214 464 I CB 1.738 39.395 38.000 -0.573 0.000 1.365 464 I HN 0.649 nan 8.210 nan 0.000 0.469 465 S N 4.221 120.088 115.700 0.278 0.000 2.607 465 S HA 0.860 5.329 4.470 -0.002 0.000 0.273 465 S C -0.803 174.002 174.600 0.343 0.000 1.148 465 S CA -0.960 57.468 58.200 0.380 0.000 0.833 465 S CB 2.193 65.520 63.200 0.212 0.000 1.130 465 S HN 0.972 nan 8.310 nan 0.000 0.470 466 R N 0.283 120.844 120.500 0.102 0.000 2.536 466 R HA 0.641 4.980 4.340 -0.002 0.000 0.269 466 R C -2.449 173.727 176.300 -0.208 0.000 1.113 466 R CA -0.592 55.464 56.100 -0.073 0.000 0.948 466 R CB 1.207 31.406 30.300 -0.168 0.000 1.237 466 R HN 0.853 nan 8.270 nan 0.000 0.441 467 L N 4.116 125.215 121.223 -0.206 0.000 2.282 467 L HA 0.645 4.984 4.340 -0.002 0.000 0.288 467 L C -1.117 175.564 176.870 -0.315 0.000 1.033 467 L CA -0.036 54.651 54.840 -0.254 0.000 0.807 467 L CB 1.237 43.121 42.059 -0.293 0.000 1.209 467 L HN 0.721 nan 8.230 nan 0.000 0.423 468 N N 5.370 123.875 118.700 -0.323 0.000 2.381 468 N HA 0.549 5.288 4.740 -0.002 0.000 0.294 468 N C -1.265 174.039 175.510 -0.343 0.000 1.216 468 N CA -0.475 52.389 53.050 -0.310 0.000 0.803 468 N CB 2.447 40.776 38.487 -0.264 0.000 1.372 468 N HN 0.483 nan 8.380 nan 0.000 0.500 469 I N 1.595 121.979 120.570 -0.310 0.000 2.382 469 I HA 0.277 4.446 4.170 -0.002 0.000 0.286 469 I C -0.614 175.391 176.117 -0.186 0.000 1.002 469 I CA -0.791 60.331 61.300 -0.297 0.000 1.135 469 I CB 1.746 39.550 38.000 -0.327 0.000 1.288 469 I HN 0.002 nan 8.210 nan 0.000 0.448 470 V N 6.077 125.902 119.914 -0.149 0.000 2.398 470 V HA 0.256 4.375 4.120 -0.002 0.000 0.286 470 V C 0.230 176.285 176.094 -0.064 0.000 1.026 470 V CA -0.940 61.303 62.300 -0.096 0.000 0.868 470 V CB 1.705 33.483 31.823 -0.076 0.000 0.982 470 V HN 0.593 nan 8.190 nan 0.000 0.443 471 K N 3.666 124.036 120.400 -0.051 0.000 2.472 471 K HA 0.367 4.686 4.320 -0.002 0.000 0.280 471 K C 1.105 177.694 176.600 -0.018 0.000 1.028 471 K CA 1.378 57.647 56.287 -0.030 0.000 1.045 471 K CB -0.034 32.450 32.500 -0.026 0.000 0.902 471 K HN 1.111 nan 8.250 nan 0.000 0.478 472 G N 2.689 111.486 108.800 -0.005 0.000 2.175 472 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.244 472 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.244 472 G C 0.203 175.112 174.900 0.015 0.000 0.982 472 G CA 0.334 45.437 45.100 0.003 0.000 0.641 472 G HN 0.600 nan 8.290 nan 0.000 0.527 473 L N -0.849 120.382 121.223 0.012 0.000 2.664 473 L HA 0.688 5.027 4.340 -0.002 0.000 0.198 473 L C 1.579 178.459 176.870 0.017 0.000 1.057 473 L CA 2.535 57.395 54.840 0.033 0.000 0.871 473 L CB 0.224 42.307 42.059 0.040 0.000 1.364 473 L HN 1.891 nan 8.230 nan 0.000 0.483 474 G N -0.013 108.767 108.800 -0.033 0.000 2.451 474 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.208 474 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.208 474 G C -2.658 172.112 174.900 -0.217 0.000 1.248 474 G CA -0.310 44.741 45.100 -0.082 0.000 0.989 474 G HN 0.348 nan 8.290 nan 0.000 0.559 475 P HA 0.485 nan 4.420 nan 0.000 0.271 475 P C -0.543 176.581 177.300 -0.294 0.000 1.216 475 P CA 0.227 63.029 63.100 -0.496 0.000 0.776 475 P CB 1.780 33.040 31.700 -0.733 0.000 0.881 476 V N 4.352 124.113 119.914 -0.256 0.000 2.932 476 V HA 0.516 4.635 4.120 -0.002 0.000 0.307 476 V C -1.560 174.439 176.094 -0.159 0.000 1.147 476 V CA -0.946 61.251 62.300 -0.171 0.000 0.951 476 V CB 2.323 34.075 31.823 -0.118 0.000 1.031 476 V HN 0.409 nan 8.190 nan 0.000 0.426 477 L N 5.768 126.930 121.223 -0.102 0.000 2.365 477 L HA 0.727 5.066 4.340 -0.002 0.000 0.273 477 L C -0.461 176.367 176.870 -0.069 0.000 1.000 477 L CA 0.145 54.941 54.840 -0.074 0.000 0.819 477 L CB 2.072 44.145 42.059 0.023 0.000 1.284 477 L HN 0.829 nan 8.230 nan 0.000 0.418 478 Q N 4.481 124.193 119.800 -0.147 0.000 2.342 478 Q HA 0.756 5.095 4.340 -0.002 0.000 0.267 478 Q C -1.439 174.578 176.000 0.029 0.000 1.038 478 Q CA -0.790 54.928 55.803 -0.142 0.000 0.832 478 Q CB 2.592 31.040 28.738 -0.484 0.000 1.323 478 Q HN 0.630 nan 8.270 nan 0.000 0.448 479 I N 1.021 121.745 120.570 0.256 0.000 2.647 479 I HA 0.724 4.893 4.170 -0.002 0.000 0.295 479 I C -1.155 175.278 176.117 0.528 0.000 1.078 479 I CA -1.094 60.429 61.300 0.371 0.000 1.048 479 I CB 2.440 40.587 38.000 0.245 0.000 1.239 479 I HN 0.852 nan 8.210 nan 0.000 0.421 480 A N 5.046 128.156 122.820 0.483 0.000 2.411 480 A HA 0.559 4.878 4.320 -0.002 0.000 0.285 480 A C -0.817 176.944 177.584 0.296 0.000 1.129 480 A CA -0.568 51.756 52.037 0.478 0.000 0.736 480 A CB 0.768 20.150 19.000 0.636 0.000 1.186 480 A HN 0.715 nan 8.150 nan 0.000 0.445 481 E N 1.089 121.354 120.200 0.108 0.000 2.266 481 E HA 0.628 4.977 4.350 -0.002 0.000 0.277 481 E C 0.525 177.144 176.600 0.031 0.000 1.018 481 E CA 0.029 56.411 56.400 -0.029 0.000 0.840 481 E CB 1.919 31.405 29.700 -0.356 0.000 1.082 481 E HN 0.871 nan 8.360 nan 0.000 0.395 482 G N 1.371 110.235 108.800 0.106 0.000 2.510 482 G HA2 0.368 4.327 3.960 -0.002 0.000 0.277 482 G HA3 0.368 4.327 3.960 -0.002 0.000 0.277 482 G C -1.917 173.026 174.900 0.072 0.000 1.223 482 G CA -0.551 44.625 45.100 0.127 0.000 0.887 482 G HN 0.389 nan 8.290 nan 0.000 0.485 483 Y N -0.461 119.937 120.300 0.164 0.000 2.588 483 Y HA 0.624 5.173 4.550 -0.002 0.000 0.343 483 Y C 0.601 176.631 175.900 0.216 0.000 1.065 483 Y CA -0.363 57.857 58.100 0.199 0.000 1.038 483 Y CB 2.148 40.684 38.460 0.126 0.000 1.297 483 Y HN 0.739 nan 8.280 nan 0.000 0.467 484 T N -0.303 114.495 114.554 0.407 0.000 2.922 484 T HA 0.721 5.070 4.350 -0.002 0.000 0.285 484 T C -0.407 174.475 174.700 0.303 0.000 1.005 484 T CA -0.602 61.715 62.100 0.362 0.000 1.061 484 T CB 1.100 70.150 68.868 0.304 0.000 1.007 484 T HN 0.778 nan 8.240 nan 0.000 0.502 485 V N -1.501 118.595 119.914 0.304 0.000 3.040 485 V HA 0.696 4.815 4.120 -0.002 0.000 0.312 485 V C -1.280 174.948 176.094 0.222 0.000 1.115 485 V CA -1.162 61.269 62.300 0.217 0.000 0.998 485 V CB 2.200 34.117 31.823 0.157 0.000 1.042 485 V HN 0.899 nan 8.190 nan 0.000 0.433 486 D N 2.108 122.582 120.400 0.124 0.000 2.163 486 D HA 0.690 5.329 4.640 -0.002 0.000 0.248 486 D C -0.648 175.650 176.300 -0.004 0.000 1.035 486 D CA -0.038 54.013 54.000 0.085 0.000 0.872 486 D CB 2.399 43.231 40.800 0.052 0.000 1.183 486 D HN 0.549 nan 8.370 nan 0.000 0.445 487 L N 1.869 123.051 121.223 -0.069 0.000 2.333 487 L HA 0.402 4.741 4.340 -0.002 0.000 0.269 487 L C -2.251 174.506 176.870 -0.188 0.000 1.010 487 L CA -1.998 52.723 54.840 -0.198 0.000 0.818 487 L CB 1.965 43.791 42.059 -0.388 0.000 1.306 487 L HN 0.032 nan 8.230 nan 0.000 0.430 488 P HA -0.007 nan 4.420 nan 0.000 0.265 488 P C 0.441 177.629 177.300 -0.185 0.000 1.193 488 P CA 0.086 63.015 63.100 -0.286 0.000 0.765 488 P CB 0.637 32.031 31.700 -0.511 0.000 0.823 489 E N 2.594 122.738 120.200 -0.093 0.000 2.086 489 E HA -0.334 4.015 4.350 -0.002 0.000 0.200 489 E C 1.571 178.157 176.600 -0.023 0.000 1.012 489 E CA 1.478 57.868 56.400 -0.016 0.000 0.812 489 E CB 0.037 29.733 29.700 -0.005 0.000 0.743 489 E HN 0.593 nan 8.360 nan 0.000 0.453 490 E N 0.260 120.406 120.200 -0.089 0.000 2.085 490 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 490 E C 2.090 178.601 176.600 -0.148 0.000 0.994 490 E CA 1.650 57.988 56.400 -0.102 0.000 0.801 490 E CB 0.033 29.662 29.700 -0.117 0.000 0.743 490 E HN 0.190 nan 8.360 nan 0.000 0.453 491 V N 0.632 120.398 119.914 -0.247 0.000 2.379 491 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 491 V C 2.461 178.397 176.094 -0.264 0.000 1.044 491 V CA 2.162 64.270 62.300 -0.321 0.000 1.036 491 V CB -0.903 30.590 31.823 -0.549 0.000 0.664 491 V HN 0.435 nan 8.190 nan 0.000 0.453 492 H N 0.770 119.695 119.070 -0.241 0.000 2.353 492 H HA -0.172 4.383 4.556 -0.002 0.000 0.300 492 H C 2.069 177.383 175.328 -0.023 0.000 1.090 492 H CA 2.133 58.122 56.048 -0.099 0.000 1.327 492 H CB -0.247 29.549 29.762 0.057 0.000 1.383 492 H HN 0.391 nan 8.280 nan 0.000 0.508 493 D N -0.114 120.216 120.400 -0.117 0.000 2.104 493 D HA -0.150 4.489 4.640 -0.002 0.000 0.194 493 D C 2.403 178.611 176.300 -0.154 0.000 0.994 493 D CA 1.604 55.524 54.000 -0.133 0.000 0.830 493 D CB -0.267 40.514 40.800 -0.031 0.000 0.959 493 D HN 0.315 nan 8.370 nan 0.000 0.452 494 V N 1.401 121.224 119.914 -0.151 0.000 2.343 494 V HA -0.207 3.912 4.120 -0.002 0.000 0.247 494 V C 2.603 178.609 176.094 -0.146 0.000 1.051 494 V CA 1.139 63.361 62.300 -0.130 0.000 1.036 494 V CB -0.412 31.329 31.823 -0.137 0.000 0.654 494 V HN 0.196 nan 8.190 nan 0.000 0.451 495 L N -0.198 120.869 121.223 -0.260 0.000 2.131 495 L HA -0.086 4.253 4.340 -0.002 0.000 0.206 495 L C 2.302 179.162 176.870 -0.016 0.000 1.087 495 L CA 1.720 56.406 54.840 -0.257 0.000 0.767 495 L CB -0.633 41.051 42.059 -0.625 0.000 0.917 495 L HN 0.375 nan 8.230 nan 0.000 0.441 496 D N 0.312 120.628 120.400 -0.140 0.000 2.103 496 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 496 D C 2.154 178.435 176.300 -0.031 0.000 0.978 496 D CA 1.036 54.975 54.000 -0.103 0.000 0.829 496 D CB 0.232 40.770 40.800 -0.437 0.000 0.981 496 D HN -0.097 nan 8.370 nan 0.000 0.464 497 K N 0.313 120.678 120.400 -0.058 0.000 2.209 497 K HA -0.114 4.205 4.320 -0.002 0.000 0.204 497 K C 1.912 178.508 176.600 -0.007 0.000 1.048 497 K CA 0.885 57.153 56.287 -0.032 0.000 0.940 497 K CB -0.286 32.195 32.500 -0.032 0.000 0.729 497 K HN 0.468 nan 8.250 nan 0.000 0.451 498 R N -0.228 120.294 120.500 0.035 0.000 2.334 498 R HA 0.150 4.489 4.340 -0.002 0.000 0.220 498 R C 0.840 177.198 176.300 0.097 0.000 0.917 498 R CA 0.330 56.470 56.100 0.067 0.000 1.073 498 R CB 0.143 30.510 30.300 0.111 0.000 1.056 498 R HN -0.139 nan 8.270 nan 0.000 0.506 499 T N -0.409 114.201 114.554 0.094 0.000 3.518 499 T HA 0.162 4.511 4.350 -0.002 0.000 0.211 499 T C -0.303 174.345 174.700 -0.088 0.000 0.940 499 T CA 0.111 62.271 62.100 0.100 0.000 1.307 499 T CB 0.435 69.481 68.868 0.296 0.000 1.392 499 T HN 0.107 nan 8.240 nan 0.000 0.382 500 D N 1.208 121.520 120.400 -0.146 0.000 2.826 500 D HA 0.178 4.817 4.640 -0.002 0.000 0.239 500 D C -2.238 173.893 176.300 -0.282 0.000 1.329 500 D CA -0.741 52.986 54.000 -0.454 0.000 0.854 500 D CB 1.732 41.886 40.800 -1.077 0.000 1.494 500 D HN 0.127 nan 8.370 nan 0.000 0.540 501 P HA -0.110 nan 4.420 nan 0.000 0.231 501 P C 1.066 178.362 177.300 -0.007 0.000 1.158 501 P CA 0.920 63.993 63.100 -0.044 0.000 0.763 501 P CB 0.000 31.682 31.700 -0.030 0.000 0.805 502 T N -6.876 107.643 114.554 -0.058 0.000 3.069 502 T HA 0.118 4.467 4.350 -0.002 0.000 0.252 502 T C 0.185 175.069 174.700 0.306 0.000 1.053 502 T CA -0.525 61.631 62.100 0.094 0.000 0.964 502 T CB -0.312 68.627 68.868 0.119 0.000 1.005 502 T HN -0.123 nan 8.240 nan 0.000 0.532 503 W N 2.404 123.688 121.300 -0.026 0.000 2.576 503 W HA 0.572 5.231 4.660 -0.002 0.000 0.360 503 W C -2.711 173.688 176.519 -0.200 0.000 1.109 503 W CA -3.182 54.104 57.345 -0.099 0.000 1.237 503 W CB 0.247 29.667 29.460 -0.067 0.000 1.369 503 W HN -0.158 nan 8.180 nan 0.000 0.609 504 P HA 0.179 nan 4.420 nan 0.000 0.286 504 P C -0.412 176.713 177.300 -0.291 0.000 1.269 504 P CA 0.072 62.843 63.100 -0.549 0.000 0.787 504 P CB 1.489 32.514 31.700 -1.124 0.000 0.920 505 T N 2.345 116.790 114.554 -0.183 0.000 2.888 505 T HA 0.551 4.900 4.350 -0.002 0.000 0.284 505 T C -0.365 174.295 174.700 -0.067 0.000 1.017 505 T CA -0.104 61.952 62.100 -0.074 0.000 1.022 505 T CB 0.917 69.787 68.868 0.004 0.000 1.013 505 T HN 0.307 nan 8.240 nan 0.000 0.465 506 T N 2.199 116.662 114.554 -0.151 0.000 3.011 506 T HA 0.306 4.655 4.350 -0.002 0.000 0.303 506 T C -1.226 173.428 174.700 -0.076 0.000 0.997 506 T CA -0.655 61.428 62.100 -0.029 0.000 1.007 506 T CB 0.609 69.545 68.868 0.113 0.000 1.017 506 T HN 0.531 nan 8.240 nan 0.000 0.443 507 W N 3.595 125.060 121.300 0.275 0.000 2.332 507 W HA 0.612 5.271 4.660 -0.002 0.000 0.306 507 W C -0.238 176.468 176.519 0.313 0.000 1.149 507 W CA -0.904 56.595 57.345 0.257 0.000 1.271 507 W CB 0.568 30.121 29.460 0.155 0.000 1.243 507 W HN 0.542 nan 8.180 nan 0.000 0.459 508 F N 4.424 124.613 119.950 0.399 0.000 2.450 508 F HA 0.745 5.271 4.527 -0.002 0.000 0.332 508 F C -0.891 175.078 175.800 0.281 0.000 1.093 508 F CA -1.393 56.775 58.000 0.280 0.000 1.003 508 F CB 1.133 40.239 39.000 0.176 0.000 1.151 508 F HN -0.064 nan 8.300 nan 0.000 0.474 509 V N 7.065 126.509 119.914 -0.783 0.000 2.524 509 V HA 0.403 4.522 4.120 -0.002 0.000 0.297 509 V C -2.411 173.109 176.094 -0.956 0.000 1.035 509 V CA -1.463 60.476 62.300 -0.602 0.000 0.867 509 V CB 1.855 33.596 31.823 -0.136 0.000 1.004 509 V HN 0.648 nan 8.190 nan 0.000 0.426 510 P HA 0.304 nan 4.420 nan 0.000 0.286 510 P C -0.853 176.439 177.300 -0.014 0.000 1.261 510 P CA -0.616 62.340 63.100 -0.240 0.000 0.821 510 P CB 1.055 32.873 31.700 0.197 0.000 1.013 511 N N 1.973 120.677 118.700 0.006 0.000 2.492 511 N HA 0.154 4.893 4.740 -0.002 0.000 0.260 511 N C 0.247 175.763 175.510 0.011 0.000 1.215 511 N CA 0.116 53.168 53.050 0.003 0.000 0.923 511 N CB 0.229 38.678 38.487 -0.063 0.000 1.092 511 N HN 0.396 nan 8.380 nan 0.000 0.448 512 L N 0.441 121.695 121.223 0.052 0.000 2.358 512 L HA 0.428 4.767 4.340 -0.002 0.000 0.268 512 L C 1.516 178.419 176.870 0.054 0.000 1.032 512 L CA -0.433 54.473 54.840 0.110 0.000 0.805 512 L CB 1.454 43.585 42.059 0.120 0.000 1.253 512 L HN 0.677 nan 8.230 nan 0.000 0.452 513 T N -4.276 110.338 114.554 0.100 0.000 3.041 513 T HA 0.221 4.570 4.350 -0.002 0.000 0.276 513 T C 1.089 175.836 174.700 0.078 0.000 0.948 513 T CA 0.379 62.514 62.100 0.059 0.000 0.885 513 T CB 0.748 69.638 68.868 0.037 0.000 1.175 513 T HN 0.941 nan 8.240 nan 0.000 0.529 514 G N 1.198 110.059 108.800 0.101 0.000 2.184 514 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.264 514 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.264 514 G C -0.155 174.793 174.900 0.080 0.000 0.975 514 G CA 0.608 45.756 45.100 0.080 0.000 0.642 514 G HN 0.701 nan 8.290 nan 0.000 0.536 515 E N -1.257 119.004 120.200 0.101 0.000 2.404 515 E HA 0.559 4.908 4.350 -0.002 0.000 0.264 515 E C 1.204 177.873 176.600 0.114 0.000 0.946 515 E CA -0.669 55.783 56.400 0.088 0.000 0.806 515 E CB 1.310 31.052 29.700 0.071 0.000 1.334 515 E HN 1.108 nan 8.360 nan 0.000 0.429 516 G N 0.961 109.808 108.800 0.077 0.000 2.661 516 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.327 516 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.327 516 G C 0.663 175.567 174.900 0.005 0.000 1.320 516 G CA 0.636 45.770 45.100 0.057 0.000 0.997 516 G HN 0.702 nan 8.290 nan 0.000 0.543 517 A N -1.093 121.675 122.820 -0.086 0.000 2.337 517 A HA 0.635 4.954 4.320 -0.002 0.000 0.227 517 A C 0.891 178.156 177.584 -0.532 0.000 1.259 517 A CA 0.858 52.708 52.037 -0.311 0.000 0.870 517 A CB -0.216 18.527 19.000 -0.427 0.000 0.927 517 A HN 0.681 nan 8.150 nan 0.000 0.497 518 F N -0.784 119.184 119.950 0.030 0.000 2.805 518 F HA 0.284 4.810 4.527 -0.002 0.000 0.317 518 F C 1.404 177.226 175.800 0.036 0.000 1.146 518 F CA -0.350 57.673 58.000 0.040 0.000 1.265 518 F CB 0.483 39.508 39.000 0.041 0.000 0.992 518 F HN 0.060 nan 8.300 nan 0.000 0.511 519 K N 0.504 120.985 120.400 0.135 0.000 2.217 519 K HA -0.021 4.298 4.320 -0.002 0.000 0.202 519 K C -0.326 176.336 176.600 0.104 0.000 1.051 519 K CA 1.165 57.516 56.287 0.108 0.000 0.952 519 K CB -0.055 32.488 32.500 0.072 0.000 0.736 519 K HN 0.435 nan 8.250 nan 0.000 0.453 520 D N -3.463 116.998 120.400 0.100 0.000 2.648 520 D HA 0.036 4.675 4.640 -0.002 0.000 0.244 520 D C 0.554 176.906 176.300 0.086 0.000 1.244 520 D CA -0.737 53.326 54.000 0.105 0.000 0.772 520 D CB 1.014 41.878 40.800 0.105 0.000 1.379 520 D HN -0.314 nan 8.370 nan 0.000 0.428 521 V N 0.186 120.170 119.914 0.117 0.000 2.380 521 V HA -0.282 3.837 4.120 -0.002 0.000 0.251 521 V C 1.947 177.960 176.094 -0.134 0.000 1.063 521 V CA 1.997 64.362 62.300 0.108 0.000 1.055 521 V CB -1.074 30.924 31.823 0.293 0.000 0.657 521 V HN 0.683 nan 8.190 nan 0.000 0.455 522 Y N 1.656 121.659 120.300 -0.494 0.000 2.128 522 Y HA -0.278 4.271 4.550 -0.002 0.000 0.284 522 Y C 2.686 178.345 175.900 -0.402 0.000 1.154 522 Y CA 2.003 59.556 58.100 -0.912 0.000 1.149 522 Y CB -0.430 37.613 38.460 -0.696 0.000 0.976 522 Y HN 0.232 nan 8.280 nan 0.000 0.505 523 S N -0.471 115.041 115.700 -0.313 0.000 2.399 523 S HA -0.172 4.297 4.470 -0.002 0.000 0.231 523 S C 2.105 176.506 174.600 -0.331 0.000 1.022 523 S CA 1.252 59.257 58.200 -0.324 0.000 0.983 523 S CB -0.663 62.467 63.200 -0.117 0.000 0.803 523 S HN 0.360 nan 8.310 nan 0.000 0.480 524 V N 1.889 121.649 119.914 -0.257 0.000 2.332 524 V HA -0.201 3.919 4.120 -0.002 0.000 0.248 524 V C 2.223 178.272 176.094 -0.074 0.000 1.055 524 V CA 2.061 64.241 62.300 -0.199 0.000 1.038 524 V CB -0.525 31.309 31.823 0.019 0.000 0.651 524 V HN 0.535 nan 8.190 nan 0.000 0.450 525 M N 0.325 119.831 119.600 -0.157 0.000 2.248 525 M HA -0.067 4.412 4.480 -0.002 0.000 0.265 525 M C 1.995 178.202 176.300 -0.156 0.000 1.079 525 M CA 1.713 56.954 55.300 -0.099 0.000 1.150 525 M CB -0.275 32.267 32.600 -0.097 0.000 1.366 525 M HN 0.393 nan 8.290 nan 0.000 0.433 526 N N 0.881 119.319 118.700 -0.437 0.000 2.443 526 N HA -0.136 4.603 4.740 -0.002 0.000 0.184 526 N C 0.899 176.293 175.510 -0.192 0.000 1.037 526 N CA 1.218 54.021 53.050 -0.412 0.000 0.896 526 N CB -0.129 37.899 38.487 -0.765 0.000 0.959 526 N HN 0.420 nan 8.380 nan 0.000 0.442 527 N N -0.953 117.659 118.700 -0.147 0.000 2.236 527 N HA -0.045 4.694 4.740 -0.002 0.000 0.196 527 N C -0.647 174.854 175.510 -0.015 0.000 1.114 527 N CA -0.137 52.855 53.050 -0.096 0.000 0.859 527 N CB 0.109 38.503 38.487 -0.154 0.000 0.982 527 N HN 0.326 nan 8.380 nan 0.000 0.493 528 W N 1.323 122.538 121.300 -0.140 0.000 2.251 528 W HA 0.104 4.764 4.660 -0.000 0.000 0.327 528 W C 1.057 177.524 176.519 -0.087 0.000 1.361 528 W CA -0.143 57.146 57.345 -0.093 0.000 1.234 528 W CB 0.812 30.231 29.460 -0.068 0.000 1.212 528 W HN 0.047 nan 8.180 nan 0.000 0.557 529 G N 3.345 111.890 108.800 -0.423 0.000 3.124 529 G HA2 0.364 4.324 3.960 -0.002 0.000 0.212 529 G HA3 0.364 4.324 3.960 -0.002 0.000 0.212 529 G C -0.086 174.697 174.900 -0.195 0.000 1.181 529 G CA 0.503 45.437 45.100 -0.276 0.000 0.803 529 G HN 0.543 nan 8.290 nan 0.000 0.529 530 A N -0.327 122.437 122.820 -0.094 0.000 2.566 530 A HA 0.475 4.794 4.320 -0.002 0.000 0.290 530 A C 0.593 178.249 177.584 0.119 0.000 1.071 530 A CA -0.126 51.892 52.037 -0.031 0.000 0.658 530 A CB -0.030 18.911 19.000 -0.098 0.000 1.285 530 A HN 0.209 nan 8.150 nan 0.000 0.427 531 N N -0.445 118.248 118.700 -0.012 0.000 2.459 531 N HA -0.032 4.707 4.740 -0.002 0.000 0.181 531 N C 0.492 176.090 175.510 0.147 0.000 1.046 531 N CA 0.875 53.934 53.050 0.014 0.000 0.904 531 N CB -0.189 38.228 38.487 -0.117 0.000 0.964 531 N HN 0.763 nan 8.380 nan 0.000 0.444 532 H N -0.909 118.205 119.070 0.073 0.000 2.676 532 H HA 0.659 5.214 4.556 -0.001 0.000 0.352 532 H C -0.427 174.944 175.328 0.072 0.000 1.193 532 H CA -1.268 54.762 56.048 -0.031 0.000 1.243 532 H CB 1.830 31.468 29.762 -0.206 0.000 1.751 532 H HN 0.310 nan 8.280 nan 0.000 0.567 533 C N -0.580 118.741 119.300 0.034 0.000 3.295 533 C HA 0.687 5.146 4.460 -0.002 0.000 0.341 533 C C -0.805 174.094 174.990 -0.152 0.000 1.418 533 C CA -0.901 58.164 59.018 0.079 0.000 1.240 533 C CB 1.225 28.940 27.740 -0.042 0.000 1.562 533 C HN 0.720 nan 8.230 nan 0.000 0.457 534 S N 0.500 116.157 115.700 -0.072 0.000 2.605 534 S HA 0.747 5.216 4.470 -0.002 0.000 0.308 534 S C -0.904 173.668 174.600 -0.046 0.000 1.113 534 S CA -0.530 57.615 58.200 -0.091 0.000 1.049 534 S CB 0.274 63.438 63.200 -0.059 0.000 1.001 534 S HN 0.673 nan 8.310 nan 0.000 0.480 535 I N 3.715 124.258 120.570 -0.045 0.000 2.365 535 I HA 0.430 4.599 4.170 -0.002 0.000 0.291 535 I C 0.365 176.510 176.117 0.046 0.000 1.004 535 I CA -0.392 60.890 61.300 -0.030 0.000 1.311 535 I CB 1.720 39.701 38.000 -0.031 0.000 1.401 535 I HN 0.519 nan 8.210 nan 0.000 0.491 536 S N 5.441 121.176 115.700 0.059 0.000 2.513 536 S HA 0.432 4.901 4.470 -0.002 0.000 0.299 536 S C -0.848 173.815 174.600 0.106 0.000 1.087 536 S CA -0.559 57.705 58.200 0.105 0.000 1.012 536 S CB 1.033 64.294 63.200 0.102 0.000 1.044 536 S HN 0.429 nan 8.310 nan 0.000 0.485 537 Y N 4.267 124.591 120.300 0.040 0.000 2.346 537 Y HA 0.497 5.046 4.550 -0.001 0.000 0.330 537 Y C 0.561 176.460 175.900 -0.002 0.000 1.178 537 Y CA 1.294 59.404 58.100 0.017 0.000 1.331 537 Y CB 0.066 38.531 38.460 0.008 0.000 1.253 537 Y HN 1.245 nan 8.280 nan 0.000 0.529 538 G N 3.666 111.784 108.800 -1.136 0.000 2.756 538 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.678 538 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.678 538 G C -1.475 173.219 174.900 -0.344 0.000 1.349 538 G CA -0.552 43.998 45.100 -0.916 0.000 0.847 538 G HN 1.060 nan 8.290 nan 0.000 0.548 539 H N 0.192 119.094 119.070 -0.279 0.000 2.724 539 H HA 0.440 4.995 4.556 -0.001 0.000 0.278 539 H C 1.383 176.650 175.328 -0.101 0.000 1.159 539 H CA -0.119 55.827 56.048 -0.170 0.000 1.254 539 H CB 0.342 30.010 29.762 -0.156 0.000 1.412 539 H HN 0.583 nan 8.280 nan 0.000 0.488 540 I N -0.626 119.973 120.570 0.048 0.000 3.914 540 I HA 0.347 4.516 4.170 -0.002 0.000 0.333 540 I C 1.649 177.777 176.117 0.018 0.000 1.449 540 I CA -0.304 61.011 61.300 0.025 0.000 1.135 540 I CB 0.459 38.475 38.000 0.027 0.000 1.073 540 I HN 0.522 nan 8.210 nan 0.000 0.401 541 G N 1.802 110.609 108.800 0.013 0.000 2.446 541 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 541 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 541 G C 1.702 176.575 174.900 -0.044 0.000 1.168 541 G CA 1.124 46.219 45.100 -0.007 0.000 0.771 541 G HN 0.565 nan 8.290 nan 0.000 0.551 542 A N 0.902 123.701 122.820 -0.036 0.000 1.940 542 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 542 A C 2.094 179.665 177.584 -0.022 0.000 1.176 542 A CA 2.151 54.169 52.037 -0.033 0.000 0.631 542 A CB -0.403 18.591 19.000 -0.010 0.000 0.814 542 A HN 0.325 nan 8.150 nan 0.000 0.446 543 D N -0.208 120.179 120.400 -0.021 0.000 2.183 543 D HA -0.056 4.583 4.640 -0.002 0.000 0.203 543 D C 1.926 178.189 176.300 -0.062 0.000 0.969 543 D CA 0.871 54.850 54.000 -0.035 0.000 0.842 543 D CB -0.193 40.591 40.800 -0.028 0.000 0.957 543 D HN 0.461 nan 8.370 nan 0.000 0.484 544 L N 0.466 121.662 121.223 -0.045 0.000 2.156 544 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 544 L C 2.489 179.302 176.870 -0.096 0.000 1.095 544 L CA 0.439 55.245 54.840 -0.057 0.000 0.770 544 L CB -0.118 41.951 42.059 0.016 0.000 0.914 544 L HN -0.022 nan 8.230 nan 0.000 0.439 545 I N -0.633 119.878 120.570 -0.098 0.000 2.202 545 I HA -0.270 3.899 4.170 -0.002 0.000 0.242 545 I C 2.480 178.524 176.117 -0.122 0.000 1.091 545 I CA 1.478 62.700 61.300 -0.129 0.000 1.368 545 I CB -0.449 37.441 38.000 -0.183 0.000 1.058 545 I HN 0.214 nan 8.210 nan 0.000 0.410 546 T N 1.412 115.920 114.554 -0.078 0.000 2.720 546 T HA -0.207 4.142 4.350 -0.002 0.000 0.268 546 T C 1.933 176.564 174.700 -0.116 0.000 1.037 546 T CA 1.473 63.541 62.100 -0.054 0.000 1.144 546 T CB -0.366 68.487 68.868 -0.024 0.000 0.864 546 T HN 0.332 nan 8.240 nan 0.000 0.444 547 L N 0.759 121.878 121.223 -0.174 0.000 2.046 547 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 547 L C 2.683 179.407 176.870 -0.243 0.000 1.077 547 L CA 1.620 56.311 54.840 -0.248 0.000 0.747 547 L CB -0.576 41.285 42.059 -0.331 0.000 0.896 547 L HN 0.242 nan 8.230 nan 0.000 0.432 548 A N -0.043 122.651 122.820 -0.210 0.000 1.908 548 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 548 A C 2.483 180.025 177.584 -0.070 0.000 1.181 548 A CA 2.115 54.070 52.037 -0.137 0.000 0.627 548 A CB -1.074 17.876 19.000 -0.084 0.000 0.818 548 A HN 0.700 nan 8.150 nan 0.000 0.445 549 S N -0.098 115.516 115.700 -0.143 0.000 2.423 549 S HA -0.058 4.411 4.470 -0.002 0.000 0.231 549 S C 1.805 176.317 174.600 -0.147 0.000 1.014 549 S CA 1.277 59.322 58.200 -0.258 0.000 0.965 549 S CB -0.695 62.017 63.200 -0.814 0.000 0.785 549 S HN 0.494 nan 8.310 nan 0.000 0.495 550 I N 1.098 121.627 120.570 -0.069 0.000 2.315 550 I HA -0.045 4.124 4.170 -0.002 0.000 0.248 550 I C 1.847 177.988 176.117 0.039 0.000 1.117 550 I CA 1.082 62.390 61.300 0.013 0.000 1.404 550 I CB -0.280 37.708 38.000 -0.020 0.000 1.071 550 I HN 0.278 nan 8.210 nan 0.000 0.419 551 L N 0.074 121.314 121.223 0.028 0.000 2.591 551 L HA 0.125 4.464 4.340 -0.002 0.000 0.228 551 L C 0.580 177.586 176.870 0.228 0.000 1.133 551 L CA 0.146 55.050 54.840 0.106 0.000 0.880 551 L CB -0.226 41.884 42.059 0.085 0.000 1.033 551 L HN 0.190 nan 8.230 nan 0.000 0.450 552 R N 0.288 120.919 120.500 0.218 0.000 3.531 552 R HA -0.151 4.188 4.340 -0.002 0.000 0.280 552 R C -0.503 175.971 176.300 0.290 0.000 1.130 552 R CA 0.462 56.733 56.100 0.285 0.000 0.757 552 R CB -2.194 28.221 30.300 0.191 0.000 1.218 552 R HN 0.310 nan 8.270 nan 0.000 0.454 553 I N 2.073 122.764 120.570 0.200 0.000 2.328 553 I HA 0.285 4.454 4.170 -0.002 0.000 0.287 553 I C -1.603 174.513 176.117 -0.001 0.000 1.012 553 I CA -2.399 58.956 61.300 0.091 0.000 1.195 553 I CB 1.306 39.351 38.000 0.075 0.000 1.350 553 I HN -0.177 nan 8.210 nan 0.000 0.464 554 P HA 0.041 nan 4.420 nan 0.000 0.269 554 P C -0.559 176.610 177.300 -0.220 0.000 1.215 554 P CA -0.084 62.837 63.100 -0.299 0.000 0.780 554 P CB 1.374 32.589 31.700 -0.809 0.000 0.898 555 V N 4.188 124.020 119.914 -0.135 0.000 2.294 555 V HA 0.100 4.219 4.120 -0.002 0.000 0.272 555 V C 1.813 177.962 176.094 0.093 0.000 1.027 555 V CA -0.476 61.832 62.300 0.013 0.000 0.823 555 V CB 0.189 32.074 31.823 0.103 0.000 1.030 555 V HN 0.648 nan 8.190 nan 0.000 0.457 556 N N 4.576 123.327 118.700 0.085 0.000 2.459 556 N HA -0.014 4.725 4.740 -0.002 0.000 0.181 556 N C 0.277 175.867 175.510 0.134 0.000 1.046 556 N CA 0.577 53.744 53.050 0.195 0.000 0.904 556 N CB 0.745 39.324 38.487 0.153 0.000 0.964 556 N HN 0.623 nan 8.380 nan 0.000 0.444 557 M N 0.227 119.903 119.600 0.127 0.000 2.294 557 M HA 0.218 4.697 4.480 -0.002 0.000 0.280 557 M C -2.271 174.222 176.300 0.320 0.000 1.085 557 M CA -0.444 54.946 55.300 0.150 0.000 0.969 557 M CB 1.614 34.238 32.600 0.039 0.000 1.770 557 M HN 0.341 nan 8.290 nan 0.000 0.485 558 H N 2.034 121.341 119.070 0.395 0.000 3.024 558 H HA 0.510 5.065 4.556 -0.002 0.000 0.324 558 H C -1.777 173.597 175.328 0.077 0.000 1.347 558 H CA -0.784 55.436 56.048 0.286 0.000 1.182 558 H CB 0.567 30.408 29.762 0.131 0.000 1.889 558 H HN 0.609 nan 8.280 nan 0.000 0.528 559 N N 1.516 120.112 118.700 -0.173 0.000 2.480 559 N HA 0.184 4.923 4.740 -0.002 0.000 0.281 559 N C -1.199 174.232 175.510 -0.132 0.000 1.381 559 N CA -0.334 52.399 53.050 -0.529 0.000 0.903 559 N CB 0.365 38.005 38.487 -1.412 0.000 1.274 559 N HN 0.319 nan 8.380 nan 0.000 0.505 560 V N 1.623 121.671 119.914 0.225 0.000 2.498 560 V HA 0.335 4.454 4.120 -0.002 0.000 0.279 560 V C -1.872 174.286 176.094 0.106 0.000 1.048 560 V CA -1.348 61.008 62.300 0.093 0.000 0.967 560 V CB 1.089 32.913 31.823 0.002 0.000 0.988 560 V HN 0.155 nan 8.190 nan 0.000 0.473 561 P HA 0.005 nan 4.420 nan 0.000 0.264 561 P C 0.851 178.197 177.300 0.076 0.000 1.183 561 P CA 0.227 63.354 63.100 0.045 0.000 0.763 561 P CB 0.533 32.247 31.700 0.022 0.000 0.807 562 E N 2.916 123.169 120.200 0.090 0.000 2.209 562 E HA -0.249 4.100 4.350 -0.002 0.000 0.196 562 E C 1.362 178.011 176.600 0.081 0.000 0.993 562 E CA 0.974 57.437 56.400 0.105 0.000 0.819 562 E CB 0.132 29.891 29.700 0.098 0.000 0.745 562 E HN 0.503 nan 8.360 nan 0.000 0.477 563 E N 0.165 120.400 120.200 0.058 0.000 2.418 563 E HA -0.160 4.189 4.350 -0.002 0.000 0.197 563 E C 1.285 177.905 176.600 0.034 0.000 1.026 563 E CA 0.598 57.025 56.400 0.045 0.000 0.862 563 E CB 0.086 29.803 29.700 0.029 0.000 0.799 563 E HN 0.082 nan 8.360 nan 0.000 0.518 564 K N 0.803 121.224 120.400 0.034 0.000 2.379 564 K HA 0.264 4.583 4.320 -0.002 0.000 0.194 564 K C 0.964 177.594 176.600 0.049 0.000 1.031 564 K CA -0.185 56.114 56.287 0.020 0.000 1.037 564 K CB 0.270 32.774 32.500 0.006 0.000 0.824 564 K HN 0.217 nan 8.250 nan 0.000 0.516 565 I N 1.985 122.595 120.570 0.067 0.000 2.668 565 I HA -0.111 4.058 4.170 -0.002 0.000 0.285 565 I C -0.220 176.016 176.117 0.198 0.000 1.168 565 I CA 0.161 61.508 61.300 0.079 0.000 1.424 565 I CB -0.019 38.023 38.000 0.070 0.000 1.377 565 I HN -0.158 nan 8.210 nan 0.000 0.560 566 F N 7.984 127.931 119.950 -0.005 0.000 2.577 566 F HA 0.542 5.068 4.527 -0.001 0.000 0.344 566 F C -0.327 175.542 175.800 0.116 0.000 1.145 566 F CA -0.691 57.353 58.000 0.073 0.000 0.996 566 F CB 0.538 39.596 39.000 0.097 0.000 1.248 566 F HN 0.374 nan 8.300 nan 0.000 0.447 567 R N 4.288 124.634 120.500 -0.255 0.000 2.888 567 R HA 0.578 4.917 4.340 -0.002 0.000 0.264 567 R C -2.744 172.823 176.300 -1.223 0.000 1.045 567 R CA -2.247 53.384 56.100 -0.781 0.000 0.962 567 R CB 1.479 31.215 30.300 -0.940 0.000 1.210 567 R HN 0.295 nan 8.270 nan 0.000 0.479 568 P HA -0.068 nan 4.420 nan 0.000 0.267 568 P C -0.167 176.908 177.300 -0.374 0.000 1.200 568 P CA 0.369 62.761 63.100 -1.180 0.000 0.772 568 P CB 0.526 31.773 31.700 -0.755 0.000 0.855 569 D N 2.564 122.835 120.400 -0.213 0.000 2.190 569 D HA -0.213 4.426 4.640 -0.002 0.000 0.200 569 D C 1.805 178.175 176.300 0.117 0.000 0.992 569 D CA 1.864 55.860 54.000 -0.008 0.000 0.854 569 D CB -0.316 40.494 40.800 0.016 0.000 0.936 569 D HN 0.344 nan 8.370 nan 0.000 0.462 570 A N -0.033 122.896 122.820 0.183 0.000 1.978 570 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 570 A C 2.233 180.070 177.584 0.422 0.000 1.170 570 A CA 1.047 53.250 52.037 0.277 0.000 0.636 570 A CB -1.265 17.917 19.000 0.303 0.000 0.810 570 A HN 0.522 nan 8.150 nan 0.000 0.448 571 W N 0.982 122.330 121.300 0.080 0.000 2.342 571 W HA -0.231 4.429 4.660 0.001 0.000 0.297 571 W C 2.793 179.418 176.519 0.178 0.000 1.213 571 W CA 1.705 59.129 57.345 0.132 0.000 1.251 571 W CB -0.348 29.108 29.460 -0.007 0.000 1.136 571 W HN 0.607 nan 8.180 nan 0.000 0.526 572 S N -0.355 115.536 115.700 0.318 0.000 2.423 572 S HA -0.193 4.276 4.470 -0.002 0.000 0.231 572 S C 1.643 176.316 174.600 0.122 0.000 1.014 572 S CA 0.993 59.310 58.200 0.196 0.000 0.965 572 S CB -0.578 62.705 63.200 0.138 0.000 0.785 572 S HN 0.028 nan 8.310 nan 0.000 0.495 573 M N 0.626 120.274 119.600 0.079 0.000 2.358 573 M HA 0.139 4.618 4.480 -0.002 0.000 0.264 573 M C 0.748 176.879 176.300 -0.281 0.000 1.064 573 M CA 0.902 56.127 55.300 -0.126 0.000 1.093 573 M CB -1.399 31.059 32.600 -0.237 0.000 1.401 573 M HN 0.367 nan 8.290 nan 0.000 0.440 574 F N 0.024 119.959 119.950 -0.026 0.000 2.693 574 F HA 0.456 4.981 4.527 -0.003 0.000 0.303 574 F C 1.110 176.905 175.800 -0.008 0.000 1.097 574 F CA -0.058 57.913 58.000 -0.048 0.000 1.330 574 F CB 0.064 38.987 39.000 -0.128 0.000 1.067 574 F HN 0.185 nan 8.300 nan 0.000 0.565 575 G N -0.132 108.750 108.800 0.138 0.000 2.397 575 G HA2 0.193 4.152 3.960 -0.002 0.000 0.453 575 G HA3 0.193 4.152 3.960 -0.002 0.000 0.453 575 G C 0.160 175.134 174.900 0.124 0.000 1.579 575 G CA -0.258 44.911 45.100 0.115 0.000 0.906 575 G HN 0.074 nan 8.290 nan 0.000 0.675 576 T N -1.643 112.968 114.554 0.095 0.000 2.959 576 T HA 0.263 4.613 4.350 -0.002 0.000 0.254 576 T C 1.699 176.453 174.700 0.090 0.000 1.003 576 T CA 0.830 62.989 62.100 0.098 0.000 0.950 576 T CB 0.321 69.236 68.868 0.078 0.000 1.090 576 T HN 0.460 nan 8.240 nan 0.000 0.503 577 K N 1.052 121.498 120.400 0.078 0.000 2.137 577 K HA 0.095 4.414 4.320 -0.002 0.000 0.202 577 K C 0.222 176.869 176.600 0.078 0.000 1.052 577 K CA 1.003 57.332 56.287 0.069 0.000 0.961 577 K CB 0.135 32.667 32.500 0.054 0.000 0.741 577 K HN 0.222 nan 8.250 nan 0.000 0.452 578 D N 0.688 121.140 120.400 0.088 0.000 2.434 578 D HA 0.142 4.781 4.640 -0.002 0.000 0.275 578 D C 0.780 177.158 176.300 0.130 0.000 1.172 578 D CA -0.149 53.909 54.000 0.096 0.000 0.916 578 D CB 0.405 41.252 40.800 0.077 0.000 1.041 578 D HN -0.070 nan 8.370 nan 0.000 0.501 579 L N 1.576 122.888 121.223 0.149 0.000 2.079 579 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 579 L C 2.247 179.251 176.870 0.223 0.000 1.081 579 L CA 1.141 56.097 54.840 0.193 0.000 0.752 579 L CB -0.271 41.906 42.059 0.196 0.000 0.896 579 L HN 0.504 nan 8.230 nan 0.000 0.433 580 E N 0.705 121.032 120.200 0.211 0.000 2.031 580 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 580 E C 2.225 179.010 176.600 0.308 0.000 0.994 580 E CA 1.386 57.942 56.400 0.261 0.000 0.800 580 E CB -0.267 29.562 29.700 0.216 0.000 0.752 580 E HN 0.394 nan 8.360 nan 0.000 0.447 581 G N 0.680 109.602 108.800 0.204 0.000 2.440 581 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.218 581 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.218 581 G C 1.693 176.695 174.900 0.170 0.000 1.154 581 G CA 1.184 46.382 45.100 0.163 0.000 0.767 581 G HN 0.456 nan 8.290 nan 0.000 0.552 582 A N 0.872 123.787 122.820 0.157 0.000 1.902 582 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 582 A C 2.085 179.659 177.584 -0.016 0.000 1.181 582 A CA 2.223 54.331 52.037 0.119 0.000 0.623 582 A CB -0.583 18.528 19.000 0.185 0.000 0.818 582 A HN 0.377 nan 8.150 nan 0.000 0.443 583 D N -1.442 119.035 120.400 0.128 0.000 2.104 583 D HA -0.201 4.439 4.640 -0.002 0.000 0.194 583 D C 1.644 177.874 176.300 -0.118 0.000 0.994 583 D CA 1.631 55.701 54.000 0.118 0.000 0.830 583 D CB -0.337 40.605 40.800 0.237 0.000 0.959 583 D HN 0.542 nan 8.370 nan 0.000 0.452 584 Y N 0.570 120.834 120.300 -0.060 0.000 2.181 584 Y HA -0.057 4.492 4.550 -0.001 0.000 0.288 584 Y C 2.765 178.532 175.900 -0.222 0.000 1.146 584 Y CA 1.466 59.508 58.100 -0.097 0.000 1.164 584 Y CB -0.161 38.270 38.460 -0.048 0.000 0.982 584 Y HN -0.072 nan 8.280 nan 0.000 0.515 585 R N -0.428 120.005 120.500 -0.111 0.000 2.081 585 R HA -0.170 4.169 4.340 -0.002 0.000 0.235 585 R C 2.495 178.283 176.300 -0.854 0.000 1.131 585 R CA 1.172 57.093 56.100 -0.299 0.000 0.960 585 R CB -0.647 29.592 30.300 -0.100 0.000 0.856 585 R HN 0.340 nan 8.270 nan 0.000 0.436 586 A N 0.690 122.749 122.820 -1.269 0.000 1.873 586 A HA -0.175 4.145 4.320 -0.002 0.000 0.215 586 A C 2.450 179.365 177.584 -1.115 0.000 1.186 586 A CA 1.435 52.371 52.037 -1.834 0.000 0.616 586 A CB -0.896 16.664 19.000 -2.399 0.000 0.823 586 A HN 0.453 nan 8.150 nan 0.000 0.442 587 C N -0.614 118.249 119.300 -0.728 0.000 2.413 587 C HA -0.100 4.359 4.460 -0.002 0.000 0.276 587 C C 2.717 177.577 174.990 -0.217 0.000 1.248 587 C CA 1.454 60.288 59.018 -0.305 0.000 1.742 587 C CB -1.021 26.652 27.740 -0.111 0.000 2.017 587 C HN 0.735 nan 8.230 nan 0.000 0.481 588 K N 0.882 121.144 120.400 -0.230 0.000 1.984 588 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 588 K C 1.887 178.399 176.600 -0.147 0.000 1.046 588 K CA 1.541 57.751 56.287 -0.129 0.000 0.934 588 K CB -0.085 32.364 32.500 -0.085 0.000 0.717 588 K HN 0.205 nan 8.250 nan 0.000 0.438 589 K N 0.481 120.741 120.400 -0.233 0.000 2.288 589 K HA 0.068 4.388 4.320 -0.002 0.000 0.201 589 K C 0.796 177.325 176.600 -0.118 0.000 1.048 589 K CA 0.600 56.801 56.287 -0.142 0.000 0.956 589 K CB -0.059 32.398 32.500 -0.071 0.000 0.746 589 K HN 0.129 nan 8.250 nan 0.000 0.461 590 L N 0.000 121.095 121.223 -0.213 0.000 2.949 590 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 590 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 590 L CB 0.000 41.953 42.059 -0.177 0.000 0.961 590 L HN 0.000 nan 8.230 nan 0.000 0.502