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 2fon_1_A DATA FIRST_RESID 3 DATA SEQUENCE GVDYLADERK KAGFDVDEMK IVWAGSRHDF ELTDRISKLV ASDPGFSKEG DATA SEQUENCE RTMLPRKELF KNTLRKAAYA WKRIIELRLS QEEATMLRRY VDEPAFTDLH DATA SEQUENCE WGMFIPAIKG QGTDKQQEKW LPLAYKMQII GCYAQTELGH GSNVQGLETT DATA SEQUENCE ATFDPQTDEF VIHSPTLTSS KWWPGGLGKV STHAVVYARL ITDGKDYGVN DATA SEQUENCE GFIVQLRSLE DHKPLPGVTV GDIGMKFGNG AYNSMDNGVL SFDHVRIPRD DATA SEQUENCE QMLMRVSQVT KEGKYVQSDI PRQLLYGTMV YVRQSIVADA SLAMSRAVCI DATA SEQUENCE ATRYSAVRRQ FGSQNGGQET QVIDYKTQQN RLFPLLASAY AFRFVGEWLK DATA SEQUENCE WLYTDVTQRL AANDFSTLPE AHACTAGLKS LTTSATADGI EECRKLCGGH DATA SEQUENCE GYLCSSGLPE LFAVYVPACT YEGDNVVLQL QVARFLMKTI SQLGTGKKPV DATA SEQUENCE GTVSYMGRIE HLMQCRSDVK QAEDWLKPSA VLEAFEARSA RMSVACAKNL DATA SEQUENCE SKFENQEEGF AELAADLVEA AVAHCQLIVV SKYIEKLQQN IPGKGVKQQL DATA SEQUENCE EVLCGIYSLF ILHKHQGDFL GTGYITSKQG SLANDQLRAL YSQLRPNAVS DATA SEQUENCE LVDAFNYTDH YLGSILGRYD GNVYPKLYEA AWKDPLNKSD IADGFHEYIR DATA SEQUENCE PLLK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 3 G C 0.000 174.871 174.900 -0.049 0.000 0.946 3 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 4 V N -0.124 119.728 119.914 -0.103 0.000 2.540 4 V HA 0.724 4.840 4.120 -0.007 0.000 0.302 4 V C -1.422 174.436 176.094 -0.392 0.000 1.035 4 V CA -0.856 61.285 62.300 -0.265 0.000 0.873 4 V CB 2.056 33.651 31.823 -0.379 0.000 0.992 4 V HN 0.136 nan 8.190 nan 0.000 0.428 5 D N 5.093 125.306 120.400 -0.312 0.000 2.441 5 D HA 0.239 4.875 4.640 -0.007 0.000 0.221 5 D C 0.491 176.600 176.300 -0.319 0.000 1.156 5 D CA -0.031 53.835 54.000 -0.223 0.000 0.896 5 D CB 0.538 41.287 40.800 -0.086 0.000 1.028 5 D HN 0.638 nan 8.370 nan 0.000 0.509 6 Y N 2.226 122.507 120.300 -0.031 0.000 2.651 6 Y HA -0.025 4.521 4.550 -0.007 0.000 0.296 6 Y C 1.763 177.621 175.900 -0.070 0.000 1.150 6 Y CA 0.483 58.557 58.100 -0.044 0.000 1.348 6 Y CB 0.091 38.526 38.460 -0.042 0.000 0.983 6 Y HN 0.405 nan 8.280 nan 0.000 0.555 7 L N -1.399 119.811 121.223 -0.022 0.000 2.693 7 L HA 0.242 4.578 4.340 -0.007 0.000 0.235 7 L C 2.235 179.042 176.870 -0.106 0.000 1.127 7 L CA 0.061 54.856 54.840 -0.075 0.000 0.914 7 L CB -0.132 41.842 42.059 -0.143 0.000 1.193 7 L HN 0.171 nan 8.230 nan 0.000 0.502 8 A N 0.622 123.383 122.820 -0.099 0.000 1.873 8 A HA -0.274 4.042 4.320 -0.007 0.000 0.218 8 A C 1.828 179.370 177.584 -0.069 0.000 1.193 8 A CA 2.261 54.246 52.037 -0.087 0.000 0.629 8 A CB -0.436 18.517 19.000 -0.078 0.000 0.826 8 A HN 0.400 nan 8.150 nan 0.000 0.447 9 D N -0.190 120.179 120.400 -0.051 0.000 2.190 9 D HA -0.158 4.478 4.640 -0.007 0.000 0.200 9 D C 1.779 178.051 176.300 -0.046 0.000 0.992 9 D CA 1.408 55.384 54.000 -0.040 0.000 0.854 9 D CB -0.282 40.504 40.800 -0.024 0.000 0.936 9 D HN 0.553 nan 8.370 nan 0.000 0.462 10 E N 0.551 120.718 120.200 -0.055 0.000 2.112 10 E HA -0.025 4.321 4.350 -0.007 0.000 0.190 10 E C 2.244 178.797 176.600 -0.078 0.000 0.979 10 E CA 0.202 56.567 56.400 -0.058 0.000 0.814 10 E CB -0.048 29.617 29.700 -0.059 0.000 0.762 10 E HN 0.302 nan 8.360 nan 0.000 0.460 11 R N 1.241 121.680 120.500 -0.101 0.000 2.088 11 R HA -0.076 4.260 4.340 -0.007 0.000 0.232 11 R C 2.324 178.556 176.300 -0.113 0.000 1.136 11 R CA 1.419 57.446 56.100 -0.120 0.000 0.926 11 R CB -0.200 30.024 30.300 -0.127 0.000 0.837 11 R HN 0.025 nan 8.270 nan 0.000 0.429 12 K N 0.656 121.002 120.400 -0.089 0.000 2.374 12 K HA -0.205 4.111 4.320 -0.007 0.000 0.202 12 K C 1.479 178.035 176.600 -0.073 0.000 1.044 12 K CA 1.279 57.519 56.287 -0.078 0.000 0.933 12 K CB -0.058 32.407 32.500 -0.058 0.000 0.745 12 K HN 0.198 nan 8.250 nan 0.000 0.474 13 K N 0.368 120.727 120.400 -0.068 0.000 2.444 13 K HA 0.107 4.423 4.320 -0.007 0.000 0.193 13 K C 0.281 176.851 176.600 -0.050 0.000 1.024 13 K CA -0.227 56.032 56.287 -0.046 0.000 1.077 13 K CB 0.450 32.933 32.500 -0.028 0.000 0.833 13 K HN 0.073 nan 8.250 nan 0.000 0.517 14 A N 0.983 123.737 122.820 -0.109 0.000 2.511 14 A HA 0.224 4.540 4.320 -0.007 0.000 0.242 14 A C 0.974 178.496 177.584 -0.102 0.000 1.069 14 A CA 0.211 52.145 52.037 -0.173 0.000 0.763 14 A CB 0.263 18.987 19.000 -0.460 0.000 1.001 14 A HN 0.357 nan 8.150 nan 0.000 0.498 15 G N 1.453 110.293 108.800 0.067 0.000 3.702 15 G HA2 0.489 4.445 3.960 -0.007 0.000 0.288 15 G HA3 0.489 4.445 3.960 -0.007 0.000 0.288 15 G C -0.211 174.819 174.900 0.217 0.000 1.193 15 G CA 0.162 45.327 45.100 0.109 0.000 0.952 15 G HN 1.006 nan 8.290 nan 0.000 0.544 16 F N -2.471 117.453 119.950 -0.043 0.000 2.741 16 F HA 0.580 5.104 4.527 -0.006 0.000 0.313 16 F C -1.728 174.049 175.800 -0.037 0.000 1.153 16 F CA -2.295 55.682 58.000 -0.038 0.000 0.931 16 F CB 1.013 39.987 39.000 -0.043 0.000 1.335 16 F HN -0.105 nan 8.300 nan 0.000 0.460 17 D N 1.679 122.110 120.400 0.052 0.000 2.393 17 D HA 0.299 4.935 4.640 -0.007 0.000 0.232 17 D C 1.258 177.545 176.300 -0.022 0.000 1.192 17 D CA -0.017 53.956 54.000 -0.044 0.000 0.882 17 D CB 1.319 42.134 40.800 0.025 0.000 1.038 17 D HN 0.717 nan 8.370 nan 0.000 0.499 18 V N 2.003 121.781 119.914 -0.227 0.000 2.287 18 V HA -0.248 3.868 4.120 -0.007 0.000 0.248 18 V C 1.466 177.539 176.094 -0.036 0.000 1.053 18 V CA 1.721 63.948 62.300 -0.122 0.000 1.027 18 V CB -0.507 31.184 31.823 -0.219 0.000 0.646 18 V HN 0.451 nan 8.190 nan 0.000 0.447 19 D N 1.165 121.519 120.400 -0.076 0.000 2.149 19 D HA -0.238 4.398 4.640 -0.007 0.000 0.194 19 D C 2.321 178.532 176.300 -0.148 0.000 1.001 19 D CA 2.540 56.467 54.000 -0.120 0.000 0.849 19 D CB -0.241 40.505 40.800 -0.090 0.000 0.939 19 D HN 0.790 nan 8.370 nan 0.000 0.449 20 E N 0.751 120.921 120.200 -0.050 0.000 2.216 20 E HA -0.047 4.299 4.350 -0.007 0.000 0.192 20 E C 1.753 178.380 176.600 0.044 0.000 0.988 20 E CA 0.813 57.202 56.400 -0.018 0.000 0.834 20 E CB -0.525 29.188 29.700 0.022 0.000 0.772 20 E HN 0.119 nan 8.360 nan 0.000 0.479 21 M N 0.569 120.243 119.600 0.123 0.000 2.200 21 M HA 0.044 4.520 4.480 -0.007 0.000 0.265 21 M C 2.011 178.430 176.300 0.199 0.000 1.066 21 M CA 1.511 56.941 55.300 0.216 0.000 1.127 21 M CB 0.010 32.818 32.600 0.346 0.000 1.379 21 M HN 0.236 nan 8.290 nan 0.000 0.420 22 K N -0.227 120.199 120.400 0.043 0.000 2.020 22 K HA -0.212 4.104 4.320 -0.007 0.000 0.212 22 K C 1.819 178.363 176.600 -0.093 0.000 1.050 22 K CA 1.839 58.089 56.287 -0.063 0.000 0.929 22 K CB -0.630 31.634 32.500 -0.393 0.000 0.714 22 K HN 0.253 nan 8.250 nan 0.000 0.443 23 I N 0.785 121.206 120.570 -0.249 0.000 2.099 23 I HA -0.289 3.877 4.170 -0.007 0.000 0.239 23 I C 2.291 178.460 176.117 0.088 0.000 1.066 23 I CA 1.206 62.430 61.300 -0.126 0.000 1.324 23 I CB -0.654 37.278 38.000 -0.113 0.000 1.037 23 I HN -0.065 nan 8.210 nan 0.000 0.401 24 V N 0.311 120.311 119.914 0.144 0.000 2.231 24 V HA -0.377 3.739 4.120 -0.007 0.000 0.250 24 V C 2.198 178.492 176.094 0.333 0.000 1.058 24 V CA 2.407 64.851 62.300 0.240 0.000 1.022 24 V CB -1.041 30.972 31.823 0.316 0.000 0.640 24 V HN 0.646 nan 8.190 nan 0.000 0.445 25 W N 0.843 122.259 121.300 0.194 0.000 2.317 25 W HA -0.317 4.338 4.660 -0.007 0.000 0.318 25 W C 2.536 179.117 176.519 0.104 0.000 1.227 25 W CA 2.693 60.110 57.345 0.121 0.000 1.269 25 W CB -0.427 29.103 29.460 0.117 0.000 1.155 25 W HN 0.321 nan 8.180 nan 0.000 0.484 26 A N 0.126 123.070 122.820 0.207 0.000 1.933 26 A HA 0.027 4.343 4.320 -0.007 0.000 0.218 26 A C 1.965 179.568 177.584 0.032 0.000 1.175 26 A CA 3.074 55.185 52.037 0.124 0.000 0.628 26 A CB -1.205 18.002 19.000 0.345 0.000 0.814 26 A HN 0.915 nan 8.150 nan 0.000 0.444 27 G N -2.644 106.201 108.800 0.075 0.000 2.229 27 G HA2 0.126 4.082 3.960 -0.007 0.000 0.189 27 G HA3 0.126 4.082 3.960 -0.007 0.000 0.189 27 G C 0.275 175.226 174.900 0.084 0.000 1.000 27 G CA 0.535 45.671 45.100 0.059 0.000 0.663 27 G HN 2.250 nan 8.290 nan 0.000 0.493 28 S N -2.052 113.718 115.700 0.116 0.000 2.735 28 S HA 0.448 4.914 4.470 -0.007 0.000 0.279 28 S C 0.420 175.121 174.600 0.168 0.000 0.989 28 S CA 0.122 58.396 58.200 0.122 0.000 0.883 28 S CB 0.553 63.828 63.200 0.125 0.000 1.117 28 S HN 0.233 nan 8.310 nan 0.000 0.458 29 R N 0.387 120.982 120.500 0.158 0.000 2.189 29 R HA -0.087 4.249 4.340 -0.007 0.000 0.223 29 R C 1.963 178.386 176.300 0.205 0.000 1.092 29 R CA 1.634 57.851 56.100 0.194 0.000 0.989 29 R CB -0.730 29.655 30.300 0.143 0.000 0.876 29 R HN 0.837 nan 8.270 nan 0.000 0.457 30 H N 1.182 120.306 119.070 0.090 0.000 2.294 30 H HA -0.067 4.485 4.556 -0.007 0.000 0.306 30 H C 1.046 176.406 175.328 0.053 0.000 1.065 30 H CA 1.188 57.270 56.048 0.056 0.000 1.343 30 H CB 0.167 29.949 29.762 0.033 0.000 1.396 30 H HN 0.041 nan 8.280 nan 0.000 0.506 31 D N 0.409 120.866 120.400 0.095 0.000 2.154 31 D HA -0.205 4.431 4.640 -0.007 0.000 0.190 31 D C 2.103 178.413 176.300 0.017 0.000 1.003 31 D CA 1.417 55.438 54.000 0.036 0.000 0.849 31 D CB -0.737 40.133 40.800 0.116 0.000 0.942 31 D HN 0.322 nan 8.370 nan 0.000 0.446 32 F N 2.076 122.012 119.950 -0.023 0.000 2.051 32 F HA -0.173 4.350 4.527 -0.007 0.000 0.296 32 F C 2.335 178.100 175.800 -0.059 0.000 1.122 32 F CA 1.544 59.536 58.000 -0.014 0.000 1.201 32 F CB -0.304 38.712 39.000 0.027 0.000 0.978 32 F HN -0.172 nan 8.300 nan 0.000 0.472 33 E N 0.904 121.011 120.200 -0.154 0.000 2.171 33 E HA -0.272 4.074 4.350 -0.007 0.000 0.197 33 E C 2.208 178.607 176.600 -0.336 0.000 0.997 33 E CA 1.669 57.908 56.400 -0.269 0.000 0.810 33 E CB -0.663 28.982 29.700 -0.093 0.000 0.738 33 E HN 0.635 nan 8.360 nan 0.000 0.467 34 L N 0.311 121.339 121.223 -0.324 0.000 2.095 34 L HA -0.083 4.253 4.340 -0.007 0.000 0.204 34 L C 2.371 179.084 176.870 -0.260 0.000 1.080 34 L CA 1.639 56.301 54.840 -0.297 0.000 0.759 34 L CB -0.378 41.471 42.059 -0.349 0.000 0.914 34 L HN 0.052 nan 8.230 nan 0.000 0.439 35 T N -0.848 113.555 114.554 -0.252 0.000 2.708 35 T HA -0.249 4.097 4.350 -0.007 0.000 0.266 35 T C 1.592 176.052 174.700 -0.400 0.000 1.037 35 T CA 1.636 63.603 62.100 -0.221 0.000 1.146 35 T CB -0.435 68.370 68.868 -0.105 0.000 0.865 35 T HN 0.501 nan 8.240 nan 0.000 0.435 36 D N 1.032 121.104 120.400 -0.548 0.000 2.097 36 D HA -0.163 4.473 4.640 -0.007 0.000 0.195 36 D C 2.355 178.420 176.300 -0.393 0.000 0.989 36 D CA 1.122 54.787 54.000 -0.558 0.000 0.827 36 D CB -0.089 40.196 40.800 -0.858 0.000 0.966 36 D HN 0.304 nan 8.370 nan 0.000 0.456 37 R N 0.120 120.419 120.500 -0.334 0.000 2.092 37 R HA -0.080 4.256 4.340 -0.007 0.000 0.231 37 R C 2.469 178.636 176.300 -0.222 0.000 1.119 37 R CA 0.780 56.737 56.100 -0.239 0.000 0.970 37 R CB -0.064 30.119 30.300 -0.196 0.000 0.864 37 R HN 0.215 nan 8.270 nan 0.000 0.440 38 I N 1.055 121.480 120.570 -0.243 0.000 2.406 38 I HA -0.153 4.013 4.170 -0.007 0.000 0.249 38 I C 2.321 178.270 176.117 -0.279 0.000 1.122 38 I CA 1.216 62.394 61.300 -0.203 0.000 1.431 38 I CB -0.841 37.076 38.000 -0.139 0.000 1.087 38 I HN 0.307 nan 8.210 nan 0.000 0.424 39 S N 1.365 116.769 115.700 -0.492 0.000 2.368 39 S HA -0.191 4.275 4.470 -0.007 0.000 0.225 39 S C 1.977 176.367 174.600 -0.349 0.000 1.030 39 S CA 0.948 58.755 58.200 -0.655 0.000 0.999 39 S CB -0.405 62.120 63.200 -1.125 0.000 0.844 39 S HN 0.255 nan 8.310 nan 0.000 0.459 40 K N 1.056 121.294 120.400 -0.270 0.000 2.211 40 K HA 0.203 4.519 4.320 -0.007 0.000 0.203 40 K C 1.923 178.445 176.600 -0.130 0.000 1.050 40 K CA 0.748 56.931 56.287 -0.173 0.000 0.945 40 K CB -0.516 31.895 32.500 -0.148 0.000 0.732 40 K HN 0.350 nan 8.250 nan 0.000 0.451 41 L N 0.097 121.240 121.223 -0.133 0.000 1.948 41 L HA -0.227 4.109 4.340 -0.007 0.000 0.212 41 L C 1.853 178.711 176.870 -0.020 0.000 1.074 41 L CA 1.495 56.293 54.840 -0.070 0.000 0.753 41 L CB -0.543 41.468 42.059 -0.080 0.000 0.888 41 L HN -0.064 nan 8.230 nan 0.000 0.432 42 V N 0.458 120.323 119.914 -0.082 0.000 2.233 42 V HA -0.439 3.677 4.120 -0.007 0.000 0.252 42 V C 2.761 178.754 176.094 -0.168 0.000 1.063 42 V CA 2.228 64.453 62.300 -0.124 0.000 1.032 42 V CB -1.549 30.090 31.823 -0.307 0.000 0.645 42 V HN 0.684 nan 8.190 nan 0.000 0.446 43 A N 0.147 122.784 122.820 -0.305 0.000 2.024 43 A HA -0.153 4.163 4.320 -0.007 0.000 0.220 43 A C 2.051 179.530 177.584 -0.176 0.000 1.164 43 A CA 2.028 53.808 52.037 -0.427 0.000 0.643 43 A CB -0.493 18.405 19.000 -0.170 0.000 0.806 43 A HN 0.800 nan 8.150 nan 0.000 0.451 44 S N -0.963 114.696 115.700 -0.068 0.000 2.526 44 S HA 0.331 4.797 4.470 -0.007 0.000 0.245 44 S C -0.561 174.058 174.600 0.032 0.000 1.103 44 S CA -0.234 57.961 58.200 -0.009 0.000 1.095 44 S CB -0.048 63.142 63.200 -0.017 0.000 0.826 44 S HN 0.314 nan 8.310 nan 0.000 0.468 45 D N 1.428 121.871 120.400 0.073 0.000 2.542 45 D HA 0.415 5.051 4.640 -0.007 0.000 0.252 45 D C -2.297 174.028 176.300 0.042 0.000 1.222 45 D CA -2.084 51.971 54.000 0.092 0.000 0.895 45 D CB 2.344 43.274 40.800 0.217 0.000 1.207 45 D HN -0.064 nan 8.370 nan 0.000 0.558 46 P HA 0.018 nan 4.420 nan 0.000 0.221 46 P C 1.221 178.457 177.300 -0.107 0.000 1.145 46 P CA 0.729 63.810 63.100 -0.033 0.000 0.795 46 P CB 0.331 31.996 31.700 -0.058 0.000 0.775 47 G N -2.421 106.204 108.800 -0.292 0.000 2.848 47 G HA2 -0.115 3.841 3.960 -0.007 0.000 0.208 47 G HA3 -0.115 3.841 3.960 -0.007 0.000 0.208 47 G C 0.639 175.300 174.900 -0.398 0.000 1.152 47 G CA 0.013 44.789 45.100 -0.541 0.000 0.789 47 G HN 0.275 nan 8.290 nan 0.000 0.531 48 F N 0.523 120.531 119.950 0.097 0.000 2.683 48 F HA 0.341 4.864 4.527 -0.006 0.000 0.306 48 F C 1.488 177.452 175.800 0.273 0.000 1.102 48 F CA -0.704 57.404 58.000 0.181 0.000 1.244 48 F CB 0.708 39.811 39.000 0.171 0.000 1.029 48 F HN 0.036 nan 8.300 nan 0.000 0.545 49 S N 1.327 117.209 115.700 0.303 0.000 2.563 49 S HA 0.002 4.468 4.470 -0.007 0.000 0.284 49 S C 0.995 175.703 174.600 0.179 0.000 1.331 49 S CA -0.028 58.331 58.200 0.266 0.000 1.047 49 S CB 0.640 63.920 63.200 0.133 0.000 0.859 49 S HN 0.434 nan 8.310 nan 0.000 0.514 50 K N 1.746 122.184 120.400 0.064 0.000 2.399 50 K HA 0.196 4.512 4.320 -0.007 0.000 0.204 50 K C -0.261 176.333 176.600 -0.010 0.000 1.023 50 K CA -0.398 55.884 56.287 -0.008 0.000 1.127 50 K CB 0.297 32.727 32.500 -0.117 0.000 0.856 50 K HN 0.516 nan 8.250 nan 0.000 0.514 51 E N 0.814 121.023 120.200 0.015 0.000 2.415 51 E HA -0.011 4.335 4.350 -0.007 0.000 0.263 51 E C 1.170 177.776 176.600 0.010 0.000 0.995 51 E CA 0.831 57.238 56.400 0.011 0.000 0.915 51 E CB 0.854 30.568 29.700 0.024 0.000 0.951 51 E HN 0.528 nan 8.360 nan 0.000 0.449 52 G N 3.991 112.794 108.800 0.004 0.000 2.205 52 G HA2 -0.377 3.579 3.960 -0.007 0.000 0.261 52 G HA3 -0.377 3.579 3.960 -0.007 0.000 0.261 52 G C 1.276 176.181 174.900 0.008 0.000 0.980 52 G CA 0.591 45.695 45.100 0.007 0.000 0.632 52 G HN 0.503 nan 8.290 nan 0.000 0.533 53 R N 0.026 120.530 120.500 0.006 0.000 2.205 53 R HA -0.121 4.215 4.340 -0.007 0.000 0.221 53 R C 2.648 178.957 176.300 0.014 0.000 1.101 53 R CA 2.346 58.454 56.100 0.012 0.000 0.869 53 R CB -1.253 29.050 30.300 0.005 0.000 0.815 53 R HN 0.367 nan 8.270 nan 0.000 0.434 54 T N 1.690 116.247 114.554 0.005 0.000 2.996 54 T HA -0.268 4.078 4.350 -0.007 0.000 0.248 54 T C 1.473 176.179 174.700 0.010 0.000 1.016 54 T CA 2.423 64.525 62.100 0.004 0.000 1.171 54 T CB -0.343 68.517 68.868 -0.014 0.000 0.811 54 T HN 0.541 nan 8.240 nan 0.000 0.502 55 M N -0.580 119.025 119.600 0.009 0.000 2.495 55 M HA 0.307 4.783 4.480 -0.007 0.000 0.237 55 M C 0.217 176.530 176.300 0.022 0.000 1.131 55 M CA 0.367 55.675 55.300 0.012 0.000 1.032 55 M CB -0.111 32.492 32.600 0.005 0.000 1.513 55 M HN 0.087 nan 8.290 nan 0.000 0.488 56 L N 3.921 125.161 121.223 0.029 0.000 2.426 56 L HA 0.295 4.631 4.340 -0.007 0.000 0.271 56 L C -1.768 175.128 176.870 0.042 0.000 1.169 56 L CA -1.713 53.148 54.840 0.036 0.000 0.836 56 L CB 0.203 42.287 42.059 0.042 0.000 1.112 56 L HN 0.107 nan 8.230 nan 0.000 0.465 57 P HA 0.068 nan 4.420 nan 0.000 0.273 57 P C 0.172 177.507 177.300 0.058 0.000 1.250 57 P CA -0.433 62.693 63.100 0.044 0.000 0.793 57 P CB 0.699 32.421 31.700 0.036 0.000 1.011 58 R N 0.880 121.414 120.500 0.056 0.000 2.096 58 R HA -0.155 4.181 4.340 -0.007 0.000 0.235 58 R C 2.397 178.755 176.300 0.097 0.000 1.127 58 R CA 2.325 58.469 56.100 0.074 0.000 0.968 58 R CB -0.731 29.599 30.300 0.049 0.000 0.861 58 R HN 0.513 nan 8.270 nan 0.000 0.440 59 K N 1.266 121.705 120.400 0.065 0.000 2.020 59 K HA -0.234 4.082 4.320 -0.007 0.000 0.212 59 K C 1.818 178.493 176.600 0.126 0.000 1.050 59 K CA 2.111 58.444 56.287 0.078 0.000 0.929 59 K CB -0.820 31.706 32.500 0.044 0.000 0.714 59 K HN 0.546 nan 8.250 nan 0.000 0.443 60 E N -0.290 119.966 120.200 0.093 0.000 2.107 60 E HA -0.034 4.312 4.350 -0.007 0.000 0.191 60 E C 2.160 178.816 176.600 0.093 0.000 0.982 60 E CA 0.846 57.295 56.400 0.082 0.000 0.809 60 E CB -0.138 29.594 29.700 0.054 0.000 0.756 60 E HN 0.359 nan 8.360 nan 0.000 0.459 61 L N 0.467 121.754 121.223 0.106 0.000 2.042 61 L HA -0.176 4.160 4.340 -0.007 0.000 0.210 61 L C 2.104 179.053 176.870 0.132 0.000 1.076 61 L CA 1.546 56.449 54.840 0.105 0.000 0.749 61 L CB -0.385 41.740 42.059 0.110 0.000 0.893 61 L HN 0.048 nan 8.230 nan 0.000 0.432 62 F N 0.370 120.342 119.950 0.037 0.000 2.102 62 F HA -0.226 4.297 4.527 -0.007 0.000 0.298 62 F C 2.576 178.405 175.800 0.048 0.000 1.105 62 F CA 2.015 60.041 58.000 0.044 0.000 1.239 62 F CB -0.352 38.666 39.000 0.030 0.000 0.991 62 F HN 0.060 nan 8.300 nan 0.000 0.474 63 K N 0.172 120.655 120.400 0.138 0.000 2.044 63 K HA -0.310 4.006 4.320 -0.007 0.000 0.210 63 K C 1.988 178.576 176.600 -0.019 0.000 1.049 63 K CA 2.063 58.382 56.287 0.052 0.000 0.927 63 K CB -0.580 31.968 32.500 0.079 0.000 0.713 63 K HN 0.309 nan 8.250 nan 0.000 0.443 64 N N -0.518 118.181 118.700 -0.001 0.000 2.216 64 N HA -0.085 4.651 4.740 -0.007 0.000 0.183 64 N C 1.411 176.909 175.510 -0.019 0.000 1.017 64 N CA 1.703 54.753 53.050 -0.001 0.000 0.861 64 N CB 0.024 38.522 38.487 0.018 0.000 0.986 64 N HN 0.113 nan 8.380 nan 0.000 0.428 65 T N 0.851 115.361 114.554 -0.074 0.000 2.652 65 T HA -0.106 4.240 4.350 -0.007 0.000 0.267 65 T C 1.813 176.463 174.700 -0.084 0.000 1.039 65 T CA 1.085 63.122 62.100 -0.105 0.000 1.153 65 T CB -0.374 68.363 68.868 -0.218 0.000 0.863 65 T HN 0.182 nan 8.240 nan 0.000 0.428 66 L N 0.599 121.719 121.223 -0.171 0.000 2.042 66 L HA -0.142 4.194 4.340 -0.007 0.000 0.210 66 L C 2.962 179.860 176.870 0.046 0.000 1.076 66 L CA 1.463 56.272 54.840 -0.052 0.000 0.749 66 L CB -0.566 41.407 42.059 -0.144 0.000 0.893 66 L HN 0.207 nan 8.230 nan 0.000 0.432 67 R N 0.829 121.344 120.500 0.025 0.000 2.066 67 R HA -0.181 4.155 4.340 -0.007 0.000 0.232 67 R C 2.278 178.647 176.300 0.115 0.000 1.131 67 R CA 1.511 57.645 56.100 0.057 0.000 0.955 67 R CB -0.076 30.233 30.300 0.015 0.000 0.851 67 R HN 0.254 nan 8.270 nan 0.000 0.432 68 K N 0.137 120.607 120.400 0.118 0.000 2.020 68 K HA -0.159 4.157 4.320 -0.007 0.000 0.212 68 K C 2.116 178.888 176.600 0.288 0.000 1.050 68 K CA 1.770 58.196 56.287 0.232 0.000 0.929 68 K CB -0.267 32.369 32.500 0.228 0.000 0.714 68 K HN 0.272 nan 8.250 nan 0.000 0.443 69 A N 1.214 124.132 122.820 0.164 0.000 1.869 69 A HA -0.281 4.035 4.320 -0.007 0.000 0.218 69 A C 2.347 180.060 177.584 0.215 0.000 1.203 69 A CA 2.516 54.617 52.037 0.108 0.000 0.638 69 A CB -1.137 17.880 19.000 0.029 0.000 0.831 69 A HN 0.447 nan 8.150 nan 0.000 0.450 70 A N -2.126 120.836 122.820 0.236 0.000 1.933 70 A HA -0.112 4.204 4.320 -0.007 0.000 0.218 70 A C 2.178 179.944 177.584 0.304 0.000 1.175 70 A CA 1.829 54.031 52.037 0.275 0.000 0.628 70 A CB -0.767 18.359 19.000 0.210 0.000 0.814 70 A HN 0.808 nan 8.150 nan 0.000 0.444 71 Y N 0.571 120.954 120.300 0.139 0.000 2.242 71 Y HA 0.016 4.562 4.550 -0.007 0.000 0.291 71 Y C 2.598 178.611 175.900 0.188 0.000 1.137 71 Y CA 0.836 58.980 58.100 0.075 0.000 1.181 71 Y CB -0.590 37.821 38.460 -0.081 0.000 0.989 71 Y HN 0.303 nan 8.280 nan 0.000 0.527 72 A N 0.823 123.810 122.820 0.278 0.000 1.908 72 A HA -0.257 4.059 4.320 -0.007 0.000 0.218 72 A C 2.356 180.052 177.584 0.187 0.000 1.181 72 A CA 1.680 53.875 52.037 0.263 0.000 0.627 72 A CB -1.735 17.423 19.000 0.263 0.000 0.818 72 A HN 0.854 nan 8.150 nan 0.000 0.445 73 W N 0.665 121.973 121.300 0.013 0.000 2.379 73 W HA -0.195 4.461 4.660 -0.006 0.000 0.307 73 W C 2.157 178.664 176.519 -0.019 0.000 1.200 73 W CA 1.841 59.195 57.345 0.016 0.000 1.297 73 W CB -0.174 29.337 29.460 0.086 0.000 1.140 73 W HN 0.385 nan 8.180 nan 0.000 0.507 74 K N 0.429 120.823 120.400 -0.010 0.000 2.089 74 K HA -0.250 4.066 4.320 -0.007 0.000 0.210 74 K C 2.154 178.599 176.600 -0.258 0.000 1.048 74 K CA 2.036 58.219 56.287 -0.174 0.000 0.926 74 K CB -0.161 32.299 32.500 -0.067 0.000 0.714 74 K HN -0.019 nan 8.250 nan 0.000 0.448 75 R N 0.239 120.570 120.500 -0.282 0.000 2.073 75 R HA -0.031 4.305 4.340 -0.007 0.000 0.229 75 R C 2.421 178.600 176.300 -0.203 0.000 1.120 75 R CA 1.189 57.144 56.100 -0.241 0.000 0.967 75 R CB -0.816 29.352 30.300 -0.220 0.000 0.862 75 R HN 0.293 nan 8.270 nan 0.000 0.436 76 I N 1.135 121.587 120.570 -0.196 0.000 2.181 76 I HA -0.323 3.843 4.170 -0.007 0.000 0.247 76 I C 2.172 178.099 176.117 -0.316 0.000 1.081 76 I CA 1.320 62.483 61.300 -0.228 0.000 1.340 76 I CB -0.173 37.704 38.000 -0.205 0.000 1.036 76 I HN 0.059 nan 8.210 nan 0.000 0.417 77 I N 0.039 120.344 120.570 -0.442 0.000 2.235 77 I HA -0.187 3.979 4.170 -0.007 0.000 0.241 77 I C 2.410 178.372 176.117 -0.258 0.000 1.085 77 I CA 1.516 62.560 61.300 -0.427 0.000 1.378 77 I CB -1.136 36.519 38.000 -0.575 0.000 1.076 77 I HN 0.264 nan 8.210 nan 0.000 0.415 78 E N 0.538 120.605 120.200 -0.221 0.000 2.204 78 E HA -0.101 4.245 4.350 -0.007 0.000 0.194 78 E C 1.799 178.325 176.600 -0.123 0.000 0.989 78 E CA 0.704 57.014 56.400 -0.149 0.000 0.824 78 E CB 0.054 29.680 29.700 -0.124 0.000 0.756 78 E HN 0.397 nan 8.360 nan 0.000 0.477 79 L N 0.162 121.305 121.223 -0.132 0.000 2.653 79 L HA 0.210 4.546 4.340 -0.007 0.000 0.231 79 L C 0.155 176.961 176.870 -0.106 0.000 1.153 79 L CA -0.162 54.614 54.840 -0.106 0.000 0.933 79 L CB 0.075 42.073 42.059 -0.102 0.000 1.175 79 L HN 0.042 nan 8.230 nan 0.000 0.473 80 R N 0.873 121.299 120.500 -0.123 0.000 3.322 80 R HA -0.169 4.167 4.340 -0.007 0.000 0.253 80 R C -0.258 175.978 176.300 -0.108 0.000 0.987 80 R CA 0.285 56.318 56.100 -0.112 0.000 0.666 80 R CB -1.683 28.569 30.300 -0.082 0.000 1.072 80 R HN 0.352 nan 8.270 nan 0.000 0.447 81 L N 0.921 122.067 121.223 -0.129 0.000 2.426 81 L HA 0.109 4.445 4.340 -0.007 0.000 0.271 81 L C 1.526 178.329 176.870 -0.111 0.000 1.169 81 L CA 0.138 54.909 54.840 -0.116 0.000 0.836 81 L CB 1.171 43.152 42.059 -0.130 0.000 1.112 81 L HN 0.296 nan 8.230 nan 0.000 0.465 82 S N 1.661 117.308 115.700 -0.089 0.000 2.641 82 S HA 0.033 4.499 4.470 -0.007 0.000 0.261 82 S C 0.727 175.267 174.600 -0.100 0.000 1.257 82 S CA -0.393 57.758 58.200 -0.081 0.000 0.983 82 S CB 1.159 64.328 63.200 -0.052 0.000 0.990 82 S HN 0.639 nan 8.310 nan 0.000 0.572 83 Q N 0.507 120.253 119.800 -0.091 0.000 2.061 83 Q HA -0.163 4.173 4.340 -0.007 0.000 0.204 83 Q C 2.169 178.119 176.000 -0.084 0.000 0.984 83 Q CA 2.409 58.153 55.803 -0.099 0.000 0.846 83 Q CB -0.415 28.296 28.738 -0.045 0.000 0.902 83 Q HN 0.923 nan 8.270 nan 0.000 0.421 84 E N -0.341 119.831 120.200 -0.046 0.000 2.072 84 E HA -0.207 4.139 4.350 -0.007 0.000 0.190 84 E C 1.520 178.089 176.600 -0.051 0.000 0.982 84 E CA 1.211 57.595 56.400 -0.026 0.000 0.803 84 E CB 0.027 29.732 29.700 0.009 0.000 0.755 84 E HN 0.520 nan 8.360 nan 0.000 0.453 85 E N 0.562 120.722 120.200 -0.066 0.000 2.106 85 E HA -0.129 4.217 4.350 -0.007 0.000 0.192 85 E C 2.094 178.633 176.600 -0.102 0.000 0.984 85 E CA 0.831 57.182 56.400 -0.082 0.000 0.806 85 E CB -0.148 29.500 29.700 -0.087 0.000 0.750 85 E HN 0.323 nan 8.360 nan 0.000 0.458 86 A N 1.194 123.934 122.820 -0.134 0.000 1.933 86 A HA -0.173 4.143 4.320 -0.007 0.000 0.218 86 A C 2.378 179.852 177.584 -0.183 0.000 1.175 86 A CA 1.815 53.745 52.037 -0.179 0.000 0.628 86 A CB -0.882 17.963 19.000 -0.259 0.000 0.814 86 A HN 0.168 nan 8.150 nan 0.000 0.444 87 T N -0.634 113.829 114.554 -0.151 0.000 2.746 87 T HA -0.145 4.201 4.350 -0.007 0.000 0.267 87 T C 1.922 176.561 174.700 -0.102 0.000 1.039 87 T CA 1.851 63.882 62.100 -0.115 0.000 1.142 87 T CB -0.262 68.573 68.868 -0.055 0.000 0.866 87 T HN 0.371 nan 8.240 nan 0.000 0.444 88 M N 0.853 120.408 119.600 -0.075 0.000 2.065 88 M HA -0.009 4.467 4.480 -0.007 0.000 0.259 88 M C 2.018 178.307 176.300 -0.019 0.000 1.069 88 M CA 1.395 56.678 55.300 -0.028 0.000 1.110 88 M CB -0.809 31.795 32.600 0.008 0.000 1.328 88 M HN 0.214 nan 8.290 nan 0.000 0.405 89 L N -0.370 120.816 121.223 -0.062 0.000 1.990 89 L HA -0.278 4.058 4.340 -0.007 0.000 0.213 89 L C 2.382 179.161 176.870 -0.152 0.000 1.072 89 L CA 1.846 56.623 54.840 -0.105 0.000 0.755 89 L CB -0.374 41.603 42.059 -0.137 0.000 0.889 89 L HN 0.254 nan 8.230 nan 0.000 0.432 90 R N -1.021 119.391 120.500 -0.147 0.000 2.159 90 R HA -0.196 4.140 4.340 -0.007 0.000 0.237 90 R C 2.413 178.628 176.300 -0.141 0.000 1.131 90 R CA 1.445 57.460 56.100 -0.141 0.000 0.982 90 R CB -0.394 29.830 30.300 -0.127 0.000 0.868 90 R HN 0.411 nan 8.270 nan 0.000 0.453 91 R N 0.012 120.400 120.500 -0.187 0.000 2.090 91 R HA -0.123 4.213 4.340 -0.007 0.000 0.228 91 R C 1.253 177.360 176.300 -0.322 0.000 1.110 91 R CA 1.398 57.323 56.100 -0.291 0.000 0.973 91 R CB -0.040 29.964 30.300 -0.493 0.000 0.869 91 R HN 0.279 nan 8.270 nan 0.000 0.440 92 Y N -0.493 119.765 120.300 -0.071 0.000 2.544 92 Y HA -0.024 4.522 4.550 -0.006 0.000 0.286 92 Y C 2.040 177.953 175.900 0.022 0.000 1.141 92 Y CA 0.047 58.126 58.100 -0.036 0.000 1.299 92 Y CB 0.457 38.807 38.460 -0.184 0.000 1.030 92 Y HN -0.117 nan 8.280 nan 0.000 0.543 93 V N -0.370 119.522 119.914 -0.037 0.000 2.548 93 V HA -0.231 3.885 4.120 -0.007 0.000 0.249 93 V C 0.394 176.537 176.094 0.081 0.000 1.055 93 V CA 1.646 63.911 62.300 -0.058 0.000 1.065 93 V CB -0.559 31.148 31.823 -0.194 0.000 0.681 93 V HN 0.489 nan 8.190 nan 0.000 0.462 94 D N 0.771 121.201 120.400 0.050 0.000 3.026 94 D HA -0.196 4.440 4.640 -0.007 0.000 0.248 94 D C -0.120 176.166 176.300 -0.024 0.000 1.100 94 D CA 1.086 55.105 54.000 0.032 0.000 0.855 94 D CB -0.768 40.063 40.800 0.051 0.000 1.011 94 D HN 0.793 nan 8.370 nan 0.000 0.423 95 E N 0.882 121.048 120.200 -0.056 0.000 2.651 95 E HA 0.315 4.661 4.350 -0.007 0.000 0.360 95 E C -2.792 173.727 176.600 -0.135 0.000 0.932 95 E CA -1.267 55.089 56.400 -0.074 0.000 0.761 95 E CB 0.949 30.637 29.700 -0.020 0.000 1.462 95 E HN 0.001 nan 8.360 nan 0.000 0.392 96 P HA 0.316 nan 4.420 nan 0.000 0.264 96 P C -1.161 175.999 177.300 -0.233 0.000 1.193 96 P CA 0.083 62.965 63.100 -0.363 0.000 0.763 96 P CB 1.223 32.435 31.700 -0.814 0.000 0.810 97 A N 2.438 125.148 122.820 -0.184 0.000 2.602 97 A HA 0.503 4.819 4.320 -0.007 0.000 0.290 97 A C 0.601 178.131 177.584 -0.089 0.000 1.114 97 A CA -0.742 51.221 52.037 -0.124 0.000 0.683 97 A CB 0.128 18.982 19.000 -0.243 0.000 1.281 97 A HN 0.467 nan 8.150 nan 0.000 0.416 98 F N 0.160 120.114 119.950 0.006 0.000 2.154 98 F HA -0.146 4.377 4.527 -0.007 0.000 0.301 98 F C 2.136 177.973 175.800 0.061 0.000 1.087 98 F CA 2.309 60.330 58.000 0.036 0.000 1.274 98 F CB -1.647 37.363 39.000 0.017 0.000 1.009 98 F HN 0.515 nan 8.300 nan 0.000 0.485 99 T N -2.309 111.673 114.554 -0.953 0.000 2.869 99 T HA -0.221 4.125 4.350 -0.007 0.000 0.270 99 T C 1.145 175.916 174.700 0.118 0.000 1.082 99 T CA 1.538 63.407 62.100 -0.385 0.000 1.123 99 T CB -0.796 67.826 68.868 -0.411 0.000 0.856 99 T HN 0.350 nan 8.240 nan 0.000 0.499 100 D N 0.954 121.362 120.400 0.013 0.000 2.269 100 D HA 0.122 4.758 4.640 -0.007 0.000 0.208 100 D C 1.809 178.194 176.300 0.141 0.000 0.963 100 D CA 0.446 54.501 54.000 0.091 0.000 0.864 100 D CB -0.208 40.591 40.800 -0.001 0.000 0.936 100 D HN 0.374 nan 8.370 nan 0.000 0.505 101 L N -0.752 120.562 121.223 0.152 0.000 2.298 101 L HA 0.030 4.366 4.340 -0.007 0.000 0.209 101 L C 2.170 179.160 176.870 0.199 0.000 1.084 101 L CA 0.535 55.475 54.840 0.167 0.000 0.816 101 L CB -0.191 41.975 42.059 0.179 0.000 0.967 101 L HN 0.019 nan 8.230 nan 0.000 0.460 102 H N -0.912 118.190 119.070 0.054 0.000 2.293 102 H HA -0.228 4.324 4.556 -0.007 0.000 0.300 102 H C 1.800 177.037 175.328 -0.152 0.000 1.082 102 H CA 2.306 58.292 56.048 -0.102 0.000 1.308 102 H CB -0.147 29.440 29.762 -0.291 0.000 1.375 102 H HN 0.264 nan 8.280 nan 0.000 0.495 103 W N -0.527 120.906 121.300 0.222 0.000 2.518 103 W HA 0.142 4.798 4.660 -0.007 0.000 0.273 103 W C 2.631 179.217 176.519 0.112 0.000 1.247 103 W CA 0.872 58.309 57.345 0.153 0.000 1.288 103 W CB -0.135 29.416 29.460 0.151 0.000 1.107 103 W HN 0.304 nan 8.180 nan 0.000 0.586 104 G N -1.518 107.443 108.800 0.268 0.000 2.838 104 G HA2 0.049 4.005 3.960 -0.007 0.000 0.210 104 G HA3 0.049 4.005 3.960 -0.007 0.000 0.210 104 G C 1.268 176.232 174.900 0.106 0.000 1.153 104 G CA 0.585 45.798 45.100 0.188 0.000 0.778 104 G HN 0.029 nan 8.290 nan 0.000 0.539 105 M N -1.955 117.701 119.600 0.094 0.000 1.824 105 M HA 0.288 4.764 4.480 -0.007 0.000 0.252 105 M C 1.557 177.951 176.300 0.157 0.000 1.108 105 M CA -0.122 55.187 55.300 0.015 0.000 1.017 105 M CB -0.262 32.275 32.600 -0.105 0.000 1.847 105 M HN 0.178 nan 8.290 nan 0.000 0.652 106 F N 2.214 122.176 119.950 0.019 0.000 2.098 106 F HA 0.048 4.571 4.527 -0.007 0.000 0.294 106 F C 2.053 177.761 175.800 -0.153 0.000 1.107 106 F CA 1.703 59.685 58.000 -0.030 0.000 1.234 106 F CB -0.203 38.720 39.000 -0.128 0.000 1.002 106 F HN -0.035 nan 8.300 nan 0.000 0.472 107 I N 0.860 121.298 120.570 -0.220 0.000 2.127 107 I HA -0.232 3.934 4.170 -0.007 0.000 0.241 107 I C -0.680 175.319 176.117 -0.195 0.000 1.075 107 I CA 1.493 62.597 61.300 -0.326 0.000 1.334 107 I CB -1.645 36.202 38.000 -0.255 0.000 1.040 107 I HN 0.118 nan 8.210 nan 0.000 0.405 108 P HA -0.138 nan 4.420 nan 0.000 0.222 108 P C 1.153 178.431 177.300 -0.037 0.000 1.147 108 P CA 1.469 64.553 63.100 -0.026 0.000 0.790 108 P CB -0.012 31.705 31.700 0.028 0.000 0.780 109 A N -0.638 122.159 122.820 -0.038 0.000 1.855 109 A HA -0.100 4.216 4.320 -0.007 0.000 0.213 109 A C 2.090 179.607 177.584 -0.112 0.000 1.195 109 A CA 1.004 53.055 52.037 0.023 0.000 0.610 109 A CB -1.443 17.705 19.000 0.247 0.000 0.837 109 A HN 0.047 nan 8.150 nan 0.000 0.444 110 I N -0.228 120.172 120.570 -0.283 0.000 2.053 110 I HA -0.387 3.779 4.170 -0.007 0.000 0.236 110 I C 2.478 178.485 176.117 -0.184 0.000 1.038 110 I CA 2.190 63.300 61.300 -0.316 0.000 1.304 110 I CB -0.476 37.235 38.000 -0.481 0.000 1.023 110 I HN 0.316 nan 8.210 nan 0.000 0.395 111 K N 0.517 120.819 120.400 -0.163 0.000 2.066 111 K HA -0.282 4.034 4.320 -0.007 0.000 0.221 111 K C 2.012 178.573 176.600 -0.064 0.000 1.056 111 K CA 2.319 58.554 56.287 -0.086 0.000 0.950 111 K CB -0.695 31.770 32.500 -0.059 0.000 0.726 111 K HN 0.548 nan 8.250 nan 0.000 0.456 112 G N -0.294 108.473 108.800 -0.056 0.000 2.464 112 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.214 112 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.214 112 G C 1.144 176.017 174.900 -0.044 0.000 1.218 112 G CA 0.698 45.777 45.100 -0.035 0.000 0.794 112 G HN 0.381 nan 8.290 nan 0.000 0.542 113 Q N -0.002 119.765 119.800 -0.055 0.000 2.360 113 Q HA 0.272 4.608 4.340 -0.007 0.000 0.202 113 Q C 1.119 177.053 176.000 -0.109 0.000 0.915 113 Q CA 0.005 55.767 55.803 -0.068 0.000 0.943 113 Q CB 0.849 29.557 28.738 -0.050 0.000 1.064 113 Q HN 0.369 nan 8.270 nan 0.000 0.511 114 G N 0.464 109.197 108.800 -0.112 0.000 2.412 114 G HA2 0.348 4.304 3.960 -0.007 0.000 0.318 114 G HA3 0.348 4.304 3.960 -0.007 0.000 0.318 114 G C -0.037 174.822 174.900 -0.068 0.000 1.146 114 G CA -0.468 44.567 45.100 -0.107 0.000 0.882 114 G HN 0.144 nan 8.290 nan 0.000 0.501 115 T N -2.105 112.416 114.554 -0.055 0.000 2.795 115 T HA 0.313 4.659 4.350 -0.007 0.000 0.314 115 T C 1.446 176.136 174.700 -0.017 0.000 1.069 115 T CA 0.752 62.830 62.100 -0.036 0.000 1.071 115 T CB 0.488 69.340 68.868 -0.027 0.000 0.988 115 T HN 0.661 nan 8.240 nan 0.000 0.543 116 D N 0.963 121.355 120.400 -0.013 0.000 2.123 116 D HA -0.089 4.547 4.640 -0.007 0.000 0.196 116 D C 2.473 178.778 176.300 0.009 0.000 0.992 116 D CA 2.609 56.608 54.000 -0.002 0.000 0.833 116 D CB -1.244 39.554 40.800 -0.004 0.000 0.954 116 D HN 0.908 nan 8.370 nan 0.000 0.455 117 K N -0.069 120.336 120.400 0.008 0.000 2.063 117 K HA -0.223 4.093 4.320 -0.007 0.000 0.208 117 K C 2.287 178.910 176.600 0.037 0.000 1.048 117 K CA 1.905 58.201 56.287 0.015 0.000 0.928 117 K CB -0.938 31.568 32.500 0.011 0.000 0.713 117 K HN 0.682 nan 8.250 nan 0.000 0.442 118 Q N -0.289 119.550 119.800 0.065 0.000 2.016 118 Q HA -0.147 4.189 4.340 -0.007 0.000 0.200 118 Q C 2.611 178.724 176.000 0.188 0.000 0.978 118 Q CA 1.661 57.563 55.803 0.166 0.000 0.833 118 Q CB -0.030 28.784 28.738 0.127 0.000 0.895 118 Q HN 0.758 nan 8.270 nan 0.000 0.427 119 Q N -0.113 119.733 119.800 0.077 0.000 2.234 119 Q HA -0.219 4.117 4.340 -0.007 0.000 0.206 119 Q C 2.177 178.203 176.000 0.044 0.000 0.980 119 Q CA 1.647 57.477 55.803 0.044 0.000 0.869 119 Q CB -0.172 28.569 28.738 0.005 0.000 0.912 119 Q HN 0.533 nan 8.270 nan 0.000 0.436 120 E N 1.861 122.081 120.200 0.033 0.000 2.152 120 E HA -0.179 4.167 4.350 -0.007 0.000 0.192 120 E C 1.658 178.236 176.600 -0.037 0.000 0.983 120 E CA 1.410 57.817 56.400 0.010 0.000 0.818 120 E CB -0.413 29.290 29.700 0.005 0.000 0.758 120 E HN 0.385 nan 8.360 nan 0.000 0.467 121 K N -1.698 118.646 120.400 -0.093 0.000 2.284 121 K HA 0.015 4.331 4.320 -0.007 0.000 0.198 121 K C 1.766 178.123 176.600 -0.404 0.000 1.048 121 K CA 0.568 56.685 56.287 -0.284 0.000 0.987 121 K CB -0.111 32.138 32.500 -0.418 0.000 0.800 121 K HN 0.506 nan 8.250 nan 0.000 0.486 122 W N 1.246 122.495 121.300 -0.084 0.000 2.580 122 W HA 0.187 4.843 4.660 -0.006 0.000 0.287 122 W C 1.936 178.352 176.519 -0.173 0.000 1.175 122 W CA -0.127 57.143 57.345 -0.125 0.000 1.409 122 W CB -0.211 29.146 29.460 -0.171 0.000 1.101 122 W HN -0.146 nan 8.180 nan 0.000 0.558 123 L N 0.446 121.657 121.223 -0.020 0.000 2.012 123 L HA -0.159 4.177 4.340 -0.007 0.000 0.210 123 L C -0.416 176.329 176.870 -0.208 0.000 1.073 123 L CA 1.620 56.280 54.840 -0.300 0.000 0.748 123 L CB -2.246 39.633 42.059 -0.300 0.000 0.891 123 L HN -0.089 nan 8.230 nan 0.000 0.431 124 P HA -0.200 nan 4.420 nan 0.000 0.216 124 P C 1.824 179.205 177.300 0.134 0.000 1.153 124 P CA 1.153 64.354 63.100 0.169 0.000 0.858 124 P CB 0.044 31.809 31.700 0.108 0.000 0.789 125 L N -0.497 120.756 121.223 0.050 0.000 2.012 125 L HA -0.172 4.164 4.340 -0.007 0.000 0.210 125 L C 2.336 179.272 176.870 0.111 0.000 1.073 125 L CA 2.225 57.101 54.840 0.060 0.000 0.748 125 L CB -1.663 40.395 42.059 -0.002 0.000 0.891 125 L HN -0.087 nan 8.230 nan 0.000 0.431 126 A N -2.578 120.285 122.820 0.072 0.000 2.016 126 A HA -0.155 4.161 4.320 -0.007 0.000 0.217 126 A C 2.201 179.838 177.584 0.088 0.000 1.162 126 A CA 0.847 52.928 52.037 0.073 0.000 0.662 126 A CB -0.763 18.204 19.000 -0.054 0.000 0.812 126 A HN 0.512 nan 8.150 nan 0.000 0.450 127 Y N -0.033 120.356 120.300 0.149 0.000 2.293 127 Y HA -0.116 4.430 4.550 -0.007 0.000 0.291 127 Y C 1.756 177.955 175.900 0.499 0.000 1.137 127 Y CA 1.111 59.401 58.100 0.317 0.000 1.202 127 Y CB 0.115 38.746 38.460 0.285 0.000 0.990 127 Y HN 0.226 nan 8.280 nan 0.000 0.537 128 K N -0.015 120.707 120.400 0.536 0.000 2.410 128 K HA 0.136 4.452 4.320 -0.007 0.000 0.200 128 K C 0.043 176.894 176.600 0.419 0.000 1.023 128 K CA -0.006 56.619 56.287 0.563 0.000 1.149 128 K CB 0.184 32.910 32.500 0.377 0.000 0.859 128 K HN 0.210 nan 8.250 nan 0.000 0.514 129 M N 1.003 120.714 119.600 0.184 0.000 2.206 129 M HA -0.329 4.147 4.480 -0.007 0.000 0.197 129 M C 0.109 176.415 176.300 0.009 0.000 0.375 129 M CA 0.847 56.093 55.300 -0.091 0.000 0.410 129 M CB -1.440 30.853 32.600 -0.512 0.000 1.204 129 M HN 0.317 nan 8.290 nan 0.000 0.932 130 Q N 0.275 120.129 119.800 0.090 0.000 2.424 130 Q HA 0.228 4.564 4.340 -0.007 0.000 0.204 130 Q C 0.894 176.939 176.000 0.075 0.000 0.933 130 Q CA 0.800 56.657 55.803 0.089 0.000 0.929 130 Q CB 0.419 29.218 28.738 0.101 0.000 1.037 130 Q HN 0.881 nan 8.270 nan 0.000 0.511 131 I N -3.210 117.397 120.570 0.061 0.000 3.074 131 I HA 0.550 4.717 4.170 -0.007 0.000 0.310 131 I C -1.098 175.012 176.117 -0.012 0.000 1.153 131 I CA -1.528 59.809 61.300 0.061 0.000 0.993 131 I CB 2.168 40.150 38.000 -0.031 0.000 1.237 131 I HN -0.222 nan 8.210 nan 0.000 0.443 132 I N 2.335 122.875 120.570 -0.051 0.000 2.476 132 I HA 0.533 4.699 4.170 -0.007 0.000 0.281 132 I C 0.052 176.008 176.117 -0.268 0.000 1.040 132 I CA -0.314 60.863 61.300 -0.204 0.000 1.094 132 I CB 1.801 39.648 38.000 -0.254 0.000 1.219 132 I HN 0.827 nan 8.210 nan 0.000 0.450 133 G N 4.462 112.915 108.800 -0.577 0.000 2.432 133 G HA2 0.685 4.642 3.960 -0.007 0.000 0.331 133 G HA3 0.685 4.642 3.960 -0.007 0.000 0.331 133 G C -0.549 174.004 174.900 -0.578 0.000 1.170 133 G CA -0.515 43.675 45.100 -1.517 0.000 0.943 133 G HN 0.792 nan 8.290 nan 0.000 0.483 134 C N -0.575 118.620 119.300 -0.175 0.000 3.161 134 C HA 0.841 5.297 4.460 -0.007 0.000 0.330 134 C C -0.912 174.302 174.990 0.373 0.000 1.396 134 C CA -1.577 57.533 59.018 0.153 0.000 1.536 134 C CB 0.980 28.800 27.740 0.134 0.000 1.978 134 C HN 0.752 nan 8.230 nan 0.000 0.454 135 Y N 0.992 121.431 120.300 0.231 0.000 2.388 135 Y HA 0.593 5.139 4.550 -0.007 0.000 0.328 135 Y C 0.001 176.058 175.900 0.260 0.000 0.963 135 Y CA -0.397 57.865 58.100 0.270 0.000 1.240 135 Y CB 0.716 39.322 38.460 0.243 0.000 1.118 135 Y HN 1.078 nan 8.280 nan 0.000 0.484 136 A N 6.547 129.439 122.820 0.119 0.000 2.690 136 A HA 0.286 4.603 4.320 -0.007 0.000 0.342 136 A C 0.318 178.013 177.584 0.184 0.000 1.410 136 A CA -0.402 51.740 52.037 0.176 0.000 0.958 136 A CB 0.510 19.610 19.000 0.166 0.000 1.153 136 A HN 0.994 nan 8.150 nan 0.000 0.497 137 Q N 1.451 121.381 119.800 0.215 0.000 2.530 137 Q HA 0.075 4.411 4.340 -0.007 0.000 0.198 137 Q C 0.305 176.439 176.000 0.223 0.000 0.956 137 Q CA 0.585 56.510 55.803 0.203 0.000 0.870 137 Q CB 0.328 29.133 28.738 0.111 0.000 1.050 137 Q HN 0.615 nan 8.270 nan 0.000 0.604 138 T N 2.354 117.063 114.554 0.258 0.000 2.923 138 T HA -0.044 4.302 4.350 -0.007 0.000 0.309 138 T C -0.376 174.507 174.700 0.305 0.000 1.059 138 T CA 0.714 62.986 62.100 0.288 0.000 1.133 138 T CB 0.345 69.432 68.868 0.365 0.000 1.053 138 T HN 0.241 nan 8.240 nan 0.000 0.530 139 E N 1.117 121.488 120.200 0.286 0.000 2.355 139 E HA 0.360 4.707 4.350 -0.007 0.000 0.261 139 E C 1.129 177.853 176.600 0.206 0.000 0.943 139 E CA -0.966 55.587 56.400 0.256 0.000 0.806 139 E CB 1.550 31.383 29.700 0.221 0.000 1.286 139 E HN 0.374 nan 8.360 nan 0.000 0.424 140 L N 0.472 121.748 121.223 0.088 0.000 2.043 140 L HA -0.189 4.147 4.340 -0.007 0.000 0.212 140 L C 1.806 178.607 176.870 -0.114 0.000 1.075 140 L CA 1.969 56.701 54.840 -0.181 0.000 0.752 140 L CB -0.212 41.659 42.059 -0.314 0.000 0.891 140 L HN 0.744 nan 8.230 nan 0.000 0.432 141 G N -3.323 105.469 108.800 -0.013 0.000 3.159 141 G HA2 0.067 4.023 3.960 -0.007 0.000 0.232 141 G HA3 0.067 4.023 3.960 -0.007 0.000 0.232 141 G C -0.483 174.165 174.900 -0.420 0.000 1.116 141 G CA -0.200 44.808 45.100 -0.154 0.000 0.767 141 G HN 0.376 nan 8.290 nan 0.000 0.547 142 H N -1.561 117.538 119.070 0.047 0.000 3.018 142 H HA 0.520 5.072 4.556 -0.007 0.000 0.334 142 H C 0.693 176.076 175.328 0.092 0.000 0.983 142 H CA -0.013 56.071 56.048 0.060 0.000 1.363 142 H CB 1.919 31.712 29.762 0.052 0.000 1.668 142 H HN 0.063 nan 8.280 nan 0.000 0.513 143 G N 0.732 109.624 108.800 0.153 0.000 2.621 143 G HA2 -0.055 3.901 3.960 -0.007 0.000 0.209 143 G HA3 -0.055 3.901 3.960 -0.007 0.000 0.209 143 G C 1.180 176.146 174.900 0.109 0.000 1.379 143 G CA 0.167 45.350 45.100 0.138 0.000 0.766 143 G HN 0.480 nan 8.290 nan 0.000 0.599 144 S N 1.050 116.795 115.700 0.075 0.000 2.368 144 S HA -0.070 4.396 4.470 -0.007 0.000 0.224 144 S C 1.423 176.069 174.600 0.076 0.000 1.029 144 S CA 0.616 58.853 58.200 0.060 0.000 0.988 144 S CB -0.242 62.982 63.200 0.040 0.000 0.838 144 S HN 0.357 nan 8.310 nan 0.000 0.462 145 N N 2.370 121.132 118.700 0.104 0.000 2.971 145 N HA 0.091 4.827 4.740 -0.007 0.000 0.294 145 N C 0.767 176.348 175.510 0.118 0.000 1.210 145 N CA -0.103 53.019 53.050 0.119 0.000 1.157 145 N CB -0.183 38.399 38.487 0.159 0.000 1.450 145 N HN 0.007 nan 8.380 nan 0.000 0.527 146 V N 1.275 121.233 119.914 0.074 0.000 2.324 146 V HA -0.272 3.844 4.120 -0.007 0.000 0.250 146 V C 2.112 178.218 176.094 0.020 0.000 1.060 146 V CA 1.474 63.802 62.300 0.046 0.000 1.042 146 V CB -0.498 31.334 31.823 0.016 0.000 0.650 146 V HN 0.535 nan 8.190 nan 0.000 0.450 147 Q N 0.553 120.362 119.800 0.015 0.000 2.368 147 Q HA -0.087 4.249 4.340 -0.007 0.000 0.210 147 Q C 2.045 178.020 176.000 -0.041 0.000 0.982 147 Q CA 1.532 57.333 55.803 -0.004 0.000 0.884 147 Q CB -0.675 28.062 28.738 -0.002 0.000 0.933 147 Q HN 0.727 nan 8.270 nan 0.000 0.460 148 G N -0.415 108.343 108.800 -0.070 0.000 3.434 148 G HA2 0.302 4.258 3.960 -0.007 0.000 0.258 148 G HA3 0.302 4.258 3.960 -0.007 0.000 0.258 148 G C 0.163 174.679 174.900 -0.640 0.000 1.128 148 G CA -0.371 44.577 45.100 -0.254 0.000 0.792 148 G HN 0.163 nan 8.290 nan 0.000 0.539 149 L N -0.019 121.011 121.223 -0.321 0.000 2.506 149 L HA 0.178 4.514 4.340 -0.007 0.000 0.281 149 L C 1.111 177.858 176.870 -0.204 0.000 1.228 149 L CA 0.111 54.807 54.840 -0.240 0.000 0.850 149 L CB 0.547 42.589 42.059 -0.028 0.000 1.110 149 L HN 0.186 nan 8.230 nan 0.000 0.496 150 E N -0.016 120.099 120.200 -0.141 0.000 2.364 150 E HA 0.032 4.379 4.350 -0.007 0.000 0.196 150 E C 0.001 176.578 176.600 -0.038 0.000 0.990 150 E CA 0.005 56.356 56.400 -0.082 0.000 0.886 150 E CB 0.251 29.926 29.700 -0.040 0.000 0.866 150 E HN 0.711 nan 8.360 nan 0.000 0.493 151 T N 2.624 117.165 114.554 -0.022 0.000 2.871 151 T HA 0.054 4.400 4.350 -0.007 0.000 0.296 151 T C 0.342 174.997 174.700 -0.076 0.000 0.998 151 T CA 0.292 62.370 62.100 -0.037 0.000 1.162 151 T CB 0.527 69.385 68.868 -0.017 0.000 0.947 151 T HN 0.161 nan 8.240 nan 0.000 0.536 152 T N -0.906 113.597 114.554 -0.086 0.000 2.932 152 T HA 0.744 5.090 4.350 -0.007 0.000 0.289 152 T C -0.600 173.990 174.700 -0.182 0.000 1.039 152 T CA -1.177 60.871 62.100 -0.087 0.000 1.024 152 T CB 2.006 70.873 68.868 -0.002 0.000 1.090 152 T HN 0.699 nan 8.240 nan 0.000 0.496 153 A N 1.851 124.551 122.820 -0.200 0.000 2.605 153 A HA 0.620 4.936 4.320 -0.007 0.000 0.293 153 A C -0.024 177.567 177.584 0.011 0.000 1.216 153 A CA -0.766 51.077 52.037 -0.322 0.000 0.742 153 A CB 0.468 18.906 19.000 -0.937 0.000 1.170 153 A HN 0.812 nan 8.150 nan 0.000 0.443 154 T N 2.322 116.947 114.554 0.119 0.000 2.767 154 T HA 0.437 4.783 4.350 -0.007 0.000 0.288 154 T C -0.348 174.551 174.700 0.331 0.000 0.963 154 T CA -0.012 62.217 62.100 0.216 0.000 1.019 154 T CB 0.369 69.303 68.868 0.111 0.000 0.923 154 T HN 0.442 nan 8.240 nan 0.000 0.468 155 F N 3.422 123.515 119.950 0.239 0.000 2.443 155 F HA 0.289 4.812 4.527 -0.007 0.000 0.353 155 F C 0.436 176.201 175.800 -0.058 0.000 1.101 155 F CA -0.936 57.053 58.000 -0.019 0.000 1.226 155 F CB 0.594 39.553 39.000 -0.068 0.000 1.140 155 F HN 0.372 nan 8.300 nan 0.000 0.557 156 D N 8.343 128.221 120.400 -0.871 0.000 2.454 156 D HA 0.296 4.932 4.640 -0.007 0.000 0.225 156 D C -2.023 173.642 176.300 -1.058 0.000 1.081 156 D CA -2.397 51.199 54.000 -0.674 0.000 0.864 156 D CB 1.668 42.216 40.800 -0.420 0.000 1.040 156 D HN 0.225 nan 8.370 nan 0.000 0.517 157 P HA -0.097 nan 4.420 nan 0.000 0.218 157 P C 1.034 178.191 177.300 -0.239 0.000 1.149 157 P CA 0.897 63.809 63.100 -0.314 0.000 0.817 157 P CB 0.304 32.017 31.700 0.022 0.000 0.785 158 Q N -1.766 117.903 119.800 -0.218 0.000 2.541 158 Q HA -0.020 4.316 4.340 -0.007 0.000 0.215 158 Q C 0.906 176.811 176.000 -0.158 0.000 0.977 158 Q CA 0.958 56.675 55.803 -0.145 0.000 0.934 158 Q CB -0.269 28.401 28.738 -0.113 0.000 0.988 158 Q HN 0.143 nan 8.270 nan 0.000 0.521 159 T N -1.470 112.941 114.554 -0.238 0.000 3.412 159 T HA 0.080 4.427 4.350 -0.007 0.000 0.305 159 T C -0.526 174.053 174.700 -0.201 0.000 0.892 159 T CA 0.670 62.657 62.100 -0.190 0.000 0.936 159 T CB 0.076 68.843 68.868 -0.168 0.000 1.202 159 T HN 0.424 nan 8.240 nan 0.000 0.621 160 D N 1.481 121.715 120.400 -0.277 0.000 2.740 160 D HA -0.159 4.477 4.640 -0.007 0.000 0.231 160 D C -0.161 176.030 176.300 -0.182 0.000 1.194 160 D CA 1.644 55.540 54.000 -0.174 0.000 0.673 160 D CB -1.917 38.889 40.800 0.010 0.000 0.995 160 D HN 0.731 nan 8.370 nan 0.000 0.411 161 E N -1.730 118.216 120.200 -0.422 0.000 2.366 161 E HA 0.699 5.045 4.350 -0.007 0.000 0.278 161 E C -0.737 175.656 176.600 -0.344 0.000 0.923 161 E CA -0.873 55.383 56.400 -0.239 0.000 0.761 161 E CB 1.684 31.308 29.700 -0.127 0.000 1.231 161 E HN 0.325 nan 8.360 nan 0.000 0.443 162 F N 0.587 120.607 119.950 0.117 0.000 2.397 162 F HA 0.372 4.895 4.527 -0.006 0.000 0.331 162 F C 0.181 175.958 175.800 -0.037 0.000 1.090 162 F CA -0.895 57.152 58.000 0.078 0.000 1.065 162 F CB 1.129 40.190 39.000 0.101 0.000 1.184 162 F HN 0.089 nan 8.300 nan 0.000 0.499 163 V N 4.981 124.975 119.914 0.135 0.000 2.313 163 V HA 0.261 4.378 4.120 -0.007 0.000 0.278 163 V C -0.145 175.943 176.094 -0.009 0.000 1.017 163 V CA -0.640 61.695 62.300 0.057 0.000 0.823 163 V CB 0.743 32.599 31.823 0.056 0.000 1.010 163 V HN 0.404 nan 8.190 nan 0.000 0.443 164 I N 4.850 125.341 120.570 -0.132 0.000 2.337 164 I HA 0.404 4.570 4.170 -0.007 0.000 0.291 164 I C -0.102 175.899 176.117 -0.193 0.000 1.046 164 I CA 0.054 61.147 61.300 -0.345 0.000 1.324 164 I CB 0.370 37.929 38.000 -0.734 0.000 1.409 164 I HN 0.660 nan 8.210 nan 0.000 0.494 165 H N 3.999 122.931 119.070 -0.230 0.000 2.717 165 H HA 0.507 5.059 4.556 -0.007 0.000 0.366 165 H C -0.890 174.396 175.328 -0.071 0.000 1.132 165 H CA -0.435 55.518 56.048 -0.159 0.000 1.180 165 H CB 1.715 31.346 29.762 -0.218 0.000 1.678 165 H HN 0.477 nan 8.280 nan 0.000 0.537 166 S N 7.065 122.338 115.700 -0.712 0.000 2.488 166 S HA 0.157 4.623 4.470 -0.007 0.000 0.310 166 S C -1.863 172.383 174.600 -0.590 0.000 1.093 166 S CA -1.126 56.829 58.200 -0.409 0.000 1.129 166 S CB 1.171 64.274 63.200 -0.162 0.000 0.989 166 S HN 0.662 nan 8.310 nan 0.000 0.479 167 P HA -0.031 nan 4.420 nan 0.000 0.219 167 P C 0.618 177.898 177.300 -0.032 0.000 1.150 167 P CA 1.058 64.134 63.100 -0.039 0.000 0.814 167 P CB -0.067 31.676 31.700 0.072 0.000 0.787 168 T N -4.480 110.046 114.554 -0.046 0.000 2.909 168 T HA 0.346 4.692 4.350 -0.007 0.000 0.299 168 T C 0.832 175.516 174.700 -0.026 0.000 1.073 168 T CA -0.844 61.246 62.100 -0.017 0.000 0.999 168 T CB 1.622 70.494 68.868 0.007 0.000 1.098 168 T HN -0.118 nan 8.240 nan 0.000 0.477 169 L N 2.164 123.374 121.223 -0.023 0.000 2.058 169 L HA -0.225 4.111 4.340 -0.007 0.000 0.226 169 L C 2.673 179.529 176.870 -0.024 0.000 1.089 169 L CA 2.988 57.813 54.840 -0.025 0.000 0.799 169 L CB -0.663 41.377 42.059 -0.030 0.000 0.900 169 L HN 1.072 nan 8.230 nan 0.000 0.442 170 T N -4.042 110.500 114.554 -0.021 0.000 3.118 170 T HA -0.024 4.322 4.350 -0.007 0.000 0.260 170 T C 1.715 176.443 174.700 0.046 0.000 1.139 170 T CA 0.703 62.793 62.100 -0.017 0.000 1.085 170 T CB -0.522 68.337 68.868 -0.016 0.000 0.934 170 T HN 0.616 nan 8.240 nan 0.000 0.518 171 S N 0.663 116.387 115.700 0.040 0.000 2.489 171 S HA 0.138 4.604 4.470 -0.007 0.000 0.228 171 S C 1.035 175.681 174.600 0.076 0.000 0.995 171 S CA -0.333 57.901 58.200 0.057 0.000 0.934 171 S CB -0.581 62.628 63.200 0.014 0.000 0.771 171 S HN 0.397 nan 8.310 nan 0.000 0.522 172 S N 3.136 118.873 115.700 0.062 0.000 2.702 172 S HA 0.051 4.517 4.470 -0.007 0.000 0.314 172 S C 0.343 175.044 174.600 0.169 0.000 1.244 172 S CA 0.123 58.379 58.200 0.093 0.000 1.058 172 S CB 0.125 63.400 63.200 0.124 0.000 0.783 172 S HN 0.351 nan 8.310 nan 0.000 0.503 173 K N 2.946 123.433 120.400 0.146 0.000 2.401 173 K HA 0.138 4.454 4.320 -0.007 0.000 0.278 173 K C -0.346 176.396 176.600 0.237 0.000 1.018 173 K CA 0.182 56.584 56.287 0.192 0.000 0.981 173 K CB 0.536 33.129 32.500 0.156 0.000 0.933 173 K HN 0.724 nan 8.250 nan 0.000 0.477 174 W N 3.828 125.155 121.300 0.046 0.000 3.405 174 W HA 0.112 4.768 4.660 -0.006 0.000 0.329 174 W C -0.843 175.710 176.519 0.057 0.000 1.142 174 W CA -0.660 56.652 57.345 -0.056 0.000 1.235 174 W CB 0.646 30.048 29.460 -0.096 0.000 1.341 174 W HN 0.874 nan 8.180 nan 0.000 0.481 175 W N 1.218 122.476 121.300 -0.070 0.000 0.377 175 W HA -0.191 4.465 4.660 -0.006 0.000 0.216 175 W C -1.949 174.588 176.519 0.031 0.000 0.922 175 W CA 0.182 57.536 57.345 0.015 0.000 0.329 175 W CB -2.003 27.546 29.460 0.148 0.000 1.916 175 W HN 0.179 nan 8.180 nan 0.000 1.018 176 P HA 0.239 nan 4.420 nan 0.000 0.260 176 P C 0.499 177.921 177.300 0.203 0.000 1.185 176 P CA 1.446 64.701 63.100 0.258 0.000 0.763 176 P CB 0.191 32.026 31.700 0.226 0.000 0.776 177 G N 2.421 111.360 108.800 0.231 0.000 2.380 177 G HA2 0.418 4.374 3.960 -0.007 0.000 0.262 177 G HA3 0.418 4.374 3.960 -0.007 0.000 0.262 177 G C 0.910 175.935 174.900 0.208 0.000 1.243 177 G CA 0.111 45.347 45.100 0.226 0.000 0.865 177 G HN 0.805 nan 8.290 nan 0.000 0.513 178 G N 0.959 109.881 108.800 0.202 0.000 2.184 178 G HA2 -0.217 3.740 3.960 -0.007 0.000 0.206 178 G HA3 -0.217 3.740 3.960 -0.007 0.000 0.206 178 G C 1.016 175.970 174.900 0.090 0.000 0.995 178 G CA 0.567 45.790 45.100 0.204 0.000 0.651 178 G HN 1.113 nan 8.290 nan 0.000 0.511 179 L N 1.214 122.477 121.223 0.067 0.000 2.249 179 L HA 0.535 4.871 4.340 -0.007 0.000 0.207 179 L C 2.441 179.278 176.870 -0.054 0.000 1.090 179 L CA 2.698 57.541 54.840 0.005 0.000 0.802 179 L CB -0.409 41.655 42.059 0.009 0.000 0.947 179 L HN 0.226 nan 8.230 nan 0.000 0.453 180 G N -0.950 107.815 108.800 -0.058 0.000 2.408 180 G HA2 -0.088 3.868 3.960 -0.007 0.000 0.215 180 G HA3 -0.088 3.868 3.960 -0.007 0.000 0.215 180 G C 1.472 176.300 174.900 -0.120 0.000 1.156 180 G CA 0.461 45.483 45.100 -0.131 0.000 0.793 180 G HN 0.231 nan 8.290 nan 0.000 0.535 181 K N -0.849 119.522 120.400 -0.049 0.000 2.574 181 K HA 0.242 4.558 4.320 -0.007 0.000 0.215 181 K C 1.866 178.550 176.600 0.139 0.000 1.485 181 K CA 0.265 56.553 56.287 0.001 0.000 1.006 181 K CB 0.987 33.424 32.500 -0.105 0.000 1.254 181 K HN 0.253 nan 8.250 nan 0.000 0.580 182 V N 0.414 120.358 119.914 0.050 0.000 2.908 182 V HA 0.144 4.260 4.120 -0.007 0.000 0.240 182 V C 0.994 177.039 176.094 -0.083 0.000 1.117 182 V CA 0.164 62.399 62.300 -0.109 0.000 1.133 182 V CB 0.307 31.774 31.823 -0.594 0.000 0.857 182 V HN -0.024 nan 8.190 nan 0.000 0.478 183 S N 1.564 117.214 115.700 -0.084 0.000 2.552 183 S HA 0.089 4.555 4.470 -0.007 0.000 0.289 183 S C 1.552 176.125 174.600 -0.045 0.000 1.304 183 S CA 0.672 58.825 58.200 -0.077 0.000 1.063 183 S CB 1.087 64.252 63.200 -0.058 0.000 0.848 183 S HN 0.764 nan 8.310 nan 0.000 0.499 184 T N 1.052 115.608 114.554 0.003 0.000 3.054 184 T HA 0.163 4.509 4.350 -0.007 0.000 0.259 184 T C 0.207 174.809 174.700 -0.162 0.000 1.092 184 T CA 0.575 62.661 62.100 -0.024 0.000 1.121 184 T CB -0.089 68.854 68.868 0.125 0.000 0.912 184 T HN 0.660 nan 8.240 nan 0.000 0.489 185 H N 0.076 119.101 119.070 -0.076 0.000 2.977 185 H HA 0.841 5.393 4.556 -0.007 0.000 0.350 185 H C -0.766 174.539 175.328 -0.038 0.000 1.238 185 H CA -0.621 55.415 56.048 -0.020 0.000 1.124 185 H CB 1.746 31.543 29.762 0.058 0.000 1.866 185 H HN 0.387 nan 8.280 nan 0.000 0.550 186 A N 0.473 123.419 122.820 0.211 0.000 2.539 186 A HA 0.598 4.914 4.320 -0.007 0.000 0.296 186 A C -1.280 176.414 177.584 0.184 0.000 1.073 186 A CA -0.682 51.480 52.037 0.208 0.000 0.700 186 A CB 1.299 20.386 19.000 0.145 0.000 1.296 186 A HN 0.411 nan 8.150 nan 0.000 0.405 187 V N 1.766 121.768 119.914 0.146 0.000 2.408 187 V HA 0.317 4.433 4.120 -0.007 0.000 0.267 187 V C -0.216 175.730 176.094 -0.246 0.000 1.047 187 V CA -0.129 62.071 62.300 -0.167 0.000 0.937 187 V CB 0.980 32.663 31.823 -0.234 0.000 0.999 187 V HN 0.581 nan 8.190 nan 0.000 0.472 188 V N 6.637 126.395 119.914 -0.259 0.000 2.370 188 V HA 0.378 4.494 4.120 -0.007 0.000 0.279 188 V C -0.527 175.353 176.094 -0.357 0.000 1.029 188 V CA -0.727 61.473 62.300 -0.167 0.000 0.870 188 V CB 1.325 33.100 31.823 -0.081 0.000 0.984 188 V HN 0.698 nan 8.190 nan 0.000 0.451 189 Y N 3.380 123.656 120.300 -0.039 0.000 2.335 189 Y HA 0.627 5.173 4.550 -0.006 0.000 0.331 189 Y C 0.568 176.476 175.900 0.013 0.000 1.094 189 Y CA 0.207 58.309 58.100 0.004 0.000 1.253 189 Y CB 1.323 39.751 38.460 -0.054 0.000 1.203 189 Y HN 0.756 nan 8.280 nan 0.000 0.508 190 A N 3.566 126.470 122.820 0.140 0.000 2.594 190 A HA 0.711 5.027 4.320 -0.007 0.000 0.291 190 A C -1.100 176.514 177.584 0.051 0.000 1.105 190 A CA -1.307 50.719 52.037 -0.018 0.000 0.694 190 A CB 1.320 20.123 19.000 -0.328 0.000 1.291 190 A HN 0.769 nan 8.150 nan 0.000 0.410 191 R N 0.395 120.891 120.500 -0.005 0.000 2.347 191 R HA 0.336 4.672 4.340 -0.007 0.000 0.304 191 R C -0.741 175.578 176.300 0.032 0.000 1.072 191 R CA -0.572 55.545 56.100 0.029 0.000 0.980 191 R CB 0.505 30.805 30.300 0.001 0.000 0.986 191 R HN 0.472 nan 8.270 nan 0.000 0.448 192 L N 5.188 126.485 121.223 0.123 0.000 2.325 192 L HA 0.223 4.559 4.340 -0.007 0.000 0.284 192 L C -0.761 176.224 176.870 0.191 0.000 1.089 192 L CA -0.160 54.789 54.840 0.182 0.000 0.836 192 L CB 0.462 42.684 42.059 0.271 0.000 1.184 192 L HN 0.464 nan 8.230 nan 0.000 0.444 193 I N 5.277 125.951 120.570 0.173 0.000 2.306 193 I HA 0.445 4.611 4.170 -0.007 0.000 0.288 193 I C 0.401 176.686 176.117 0.279 0.000 1.036 193 I CA -0.072 61.336 61.300 0.180 0.000 1.221 193 I CB 0.397 38.462 38.000 0.108 0.000 1.385 193 I HN 0.605 nan 8.210 nan 0.000 0.472 194 T N 4.239 118.987 114.554 0.323 0.000 2.894 194 T HA 0.231 4.578 4.350 -0.007 0.000 0.309 194 T C 0.151 175.035 174.700 0.306 0.000 1.208 194 T CA -0.363 61.940 62.100 0.339 0.000 1.016 194 T CB 1.305 70.377 68.868 0.339 0.000 1.192 194 T HN 0.737 nan 8.240 nan 0.000 0.491 195 D N 1.190 121.734 120.400 0.239 0.000 2.955 195 D HA -0.228 4.408 4.640 -0.007 0.000 0.226 195 D C 0.949 177.329 176.300 0.132 0.000 1.178 195 D CA 2.292 56.402 54.000 0.183 0.000 0.808 195 D CB -1.050 39.869 40.800 0.199 0.000 1.099 195 D HN 1.398 nan 8.370 nan 0.000 0.421 196 G N -1.852 107.013 108.800 0.109 0.000 2.179 196 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.260 196 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.260 196 G C 0.301 175.198 174.900 -0.005 0.000 0.977 196 G CA 1.481 46.610 45.100 0.048 0.000 0.641 196 G HN 1.058 nan 8.290 nan 0.000 0.533 197 K N -0.005 120.380 120.400 -0.024 0.000 2.328 197 K HA 0.731 5.047 4.320 -0.007 0.000 0.246 197 K C -0.721 175.694 176.600 -0.309 0.000 0.955 197 K CA -0.151 55.990 56.287 -0.243 0.000 0.817 197 K CB 1.539 33.764 32.500 -0.458 0.000 1.208 197 K HN 0.321 nan 8.250 nan 0.000 0.432 198 D N 0.844 121.018 120.400 -0.377 0.000 2.280 198 D HA 0.283 4.920 4.640 -0.007 0.000 0.236 198 D C -0.791 175.271 176.300 -0.396 0.000 1.082 198 D CA -0.124 53.730 54.000 -0.243 0.000 0.834 198 D CB 0.792 41.506 40.800 -0.143 0.000 1.100 198 D HN 0.522 nan 8.370 nan 0.000 0.486 199 Y N 2.331 122.548 120.300 -0.138 0.000 2.607 199 Y HA 0.335 4.881 4.550 -0.006 0.000 0.266 199 Y C 1.487 177.326 175.900 -0.101 0.000 1.178 199 Y CA 0.246 58.205 58.100 -0.235 0.000 1.226 199 Y CB 0.587 38.724 38.460 -0.538 0.000 1.144 199 Y HN 0.687 nan 8.280 nan 0.000 0.528 200 G N 0.135 108.961 108.800 0.044 0.000 2.796 200 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.226 200 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.226 200 G C -0.535 174.426 174.900 0.102 0.000 1.381 200 G CA -0.757 44.376 45.100 0.054 0.000 0.867 200 G HN 0.035 nan 8.290 nan 0.000 0.552 201 V N 2.091 122.064 119.914 0.097 0.000 2.788 201 V HA 0.347 4.463 4.120 -0.007 0.000 0.307 201 V C 0.791 177.000 176.094 0.191 0.000 1.069 201 V CA 0.525 62.915 62.300 0.151 0.000 1.173 201 V CB 0.848 32.748 31.823 0.128 0.000 0.925 201 V HN 0.837 nan 8.190 nan 0.000 0.492 202 N N 1.355 120.212 118.700 0.262 0.000 2.823 202 N HA 0.429 5.165 4.740 -0.007 0.000 0.251 202 N C -0.455 175.010 175.510 -0.076 0.000 1.392 202 N CA -0.401 52.699 53.050 0.083 0.000 0.864 202 N CB 2.382 40.778 38.487 -0.152 0.000 1.481 202 N HN 0.775 nan 8.380 nan 0.000 0.508 203 G N 0.217 108.710 108.800 -0.511 0.000 2.371 203 G HA2 0.706 4.662 3.960 -0.007 0.000 0.326 203 G HA3 0.706 4.662 3.960 -0.007 0.000 0.326 203 G C -1.381 172.950 174.900 -0.947 0.000 1.127 203 G CA -0.168 44.378 45.100 -0.923 0.000 0.885 203 G HN 0.280 nan 8.290 nan 0.000 0.477 204 F N 0.991 120.605 119.950 -0.561 0.000 2.536 204 F HA 0.381 4.904 4.527 -0.007 0.000 0.322 204 F C 0.329 175.920 175.800 -0.349 0.000 1.144 204 F CA -0.776 56.982 58.000 -0.402 0.000 0.924 204 F CB 2.016 40.791 39.000 -0.376 0.000 1.181 204 F HN 0.234 nan 8.300 nan 0.000 0.438 205 I N 4.571 125.006 120.570 -0.226 0.000 2.505 205 I HA 0.220 4.386 4.170 -0.007 0.000 0.287 205 I C -0.563 175.499 176.117 -0.092 0.000 1.104 205 I CA -0.035 61.087 61.300 -0.297 0.000 1.387 205 I CB 0.085 37.628 38.000 -0.761 0.000 1.404 205 I HN 0.203 nan 8.210 nan 0.000 0.528 206 V N 6.452 126.367 119.914 0.003 0.000 2.531 206 V HA 0.246 4.363 4.120 -0.007 0.000 0.301 206 V C -0.050 176.094 176.094 0.084 0.000 1.034 206 V CA -0.781 61.561 62.300 0.070 0.000 0.865 206 V CB 1.646 33.502 31.823 0.055 0.000 0.995 206 V HN 0.661 nan 8.190 nan 0.000 0.424 207 Q N 2.752 122.568 119.800 0.026 0.000 2.293 207 Q HA 0.369 4.705 4.340 -0.007 0.000 0.263 207 Q C 0.375 176.267 176.000 -0.179 0.000 1.002 207 Q CA -0.157 55.466 55.803 -0.300 0.000 0.910 207 Q CB 1.097 29.701 28.738 -0.224 0.000 1.185 207 Q HN 0.750 nan 8.270 nan 0.000 0.401 208 L N 2.972 124.052 121.223 -0.239 0.000 2.416 208 L HA 0.190 4.526 4.340 -0.007 0.000 0.216 208 L C 0.450 177.201 176.870 -0.198 0.000 1.098 208 L CA 0.649 55.398 54.840 -0.152 0.000 0.840 208 L CB 0.214 42.189 42.059 -0.139 0.000 0.981 208 L HN 0.471 nan 8.230 nan 0.000 0.462 209 R N -0.916 119.436 120.500 -0.246 0.000 2.566 209 R HA 0.188 4.524 4.340 -0.007 0.000 0.271 209 R C -0.587 175.610 176.300 -0.170 0.000 1.071 209 R CA -0.397 55.550 56.100 -0.254 0.000 0.915 209 R CB 2.038 32.062 30.300 -0.460 0.000 1.228 209 R HN -0.175 nan 8.270 nan 0.000 0.449 210 S N 2.589 118.225 115.700 -0.107 0.000 2.784 210 S HA -0.045 4.421 4.470 -0.007 0.000 0.322 210 S C 1.467 176.074 174.600 0.012 0.000 1.234 210 S CA -0.055 58.123 58.200 -0.036 0.000 1.064 210 S CB 0.230 63.420 63.200 -0.017 0.000 0.787 210 S HN 0.558 nan 8.310 nan 0.000 0.506 211 L N 3.966 125.214 121.223 0.043 0.000 2.265 211 L HA -0.070 4.266 4.340 -0.007 0.000 0.215 211 L C 2.850 179.765 176.870 0.074 0.000 1.117 211 L CA 1.731 56.621 54.840 0.084 0.000 0.782 211 L CB -0.853 41.267 42.059 0.102 0.000 0.914 211 L HN 0.879 nan 8.230 nan 0.000 0.441 212 E N 0.750 120.983 120.200 0.056 0.000 2.140 212 E HA -0.178 4.168 4.350 -0.007 0.000 0.191 212 E C 1.395 178.025 176.600 0.051 0.000 0.973 212 E CA 1.219 57.647 56.400 0.048 0.000 0.829 212 E CB -0.174 29.547 29.700 0.036 0.000 0.781 212 E HN 0.777 nan 8.360 nan 0.000 0.466 213 D N -4.716 115.718 120.400 0.057 0.000 2.525 213 D HA 0.113 4.749 4.640 -0.007 0.000 0.231 213 D C 0.681 177.053 176.300 0.120 0.000 1.216 213 D CA 0.489 54.528 54.000 0.065 0.000 0.813 213 D CB 0.062 40.885 40.800 0.038 0.000 1.108 213 D HN 0.374 nan 8.370 nan 0.000 0.524 214 H N -0.932 118.125 119.070 -0.021 0.000 4.123 214 H HA -0.196 4.356 4.556 -0.007 0.000 0.146 214 H C 0.496 175.797 175.328 -0.044 0.000 0.800 214 H CA 1.427 57.454 56.048 -0.036 0.000 1.256 214 H CB -1.687 28.052 29.762 -0.038 0.000 0.848 214 H HN 0.455 nan 8.280 nan 0.000 0.462 215 K N 1.450 121.827 120.400 -0.038 0.000 2.489 215 K HA 0.337 4.653 4.320 -0.007 0.000 0.278 215 K C -2.350 174.170 176.600 -0.133 0.000 1.000 215 K CA -0.303 55.938 56.287 -0.077 0.000 1.012 215 K CB -0.640 31.841 32.500 -0.032 0.000 0.903 215 K HN 0.348 nan 8.250 nan 0.000 0.485 216 P HA 0.037 nan 4.420 nan 0.000 0.265 216 P C -0.162 177.085 177.300 -0.088 0.000 1.187 216 P CA -0.198 62.818 63.100 -0.139 0.000 0.766 216 P CB 0.303 31.924 31.700 -0.131 0.000 0.820 217 L N 4.942 126.120 121.223 -0.075 0.000 2.452 217 L HA 0.232 4.568 4.340 -0.007 0.000 0.267 217 L C -1.800 175.060 176.870 -0.016 0.000 1.188 217 L CA -2.020 52.799 54.840 -0.035 0.000 0.821 217 L CB -0.399 41.648 42.059 -0.020 0.000 1.102 217 L HN 0.201 nan 8.230 nan 0.000 0.470 218 P HA 0.028 nan 4.420 nan 0.000 0.264 218 P C 0.719 178.039 177.300 0.033 0.000 1.183 218 P CA 0.862 63.969 63.100 0.012 0.000 0.763 218 P CB 0.652 32.364 31.700 0.020 0.000 0.807 219 G N 1.047 109.866 108.800 0.032 0.000 2.241 219 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.244 219 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.244 219 G C 0.037 174.950 174.900 0.022 0.000 0.998 219 G CA -0.094 45.042 45.100 0.060 0.000 0.621 219 G HN 0.556 nan 8.290 nan 0.000 0.519 220 V N 1.538 121.435 119.914 -0.029 0.000 2.539 220 V HA 0.711 4.827 4.120 -0.007 0.000 0.292 220 V C 0.229 176.220 176.094 -0.171 0.000 1.045 220 V CA 0.278 62.501 62.300 -0.129 0.000 0.945 220 V CB 1.790 33.545 31.823 -0.114 0.000 0.993 220 V HN 0.299 nan 8.190 nan 0.000 0.464 221 T N 4.106 118.503 114.554 -0.262 0.000 2.906 221 T HA 0.603 4.949 4.350 -0.007 0.000 0.302 221 T C -0.638 173.910 174.700 -0.254 0.000 1.002 221 T CA -0.423 61.550 62.100 -0.212 0.000 0.988 221 T CB 1.208 69.977 68.868 -0.166 0.000 0.972 221 T HN 0.583 nan 8.240 nan 0.000 0.447 222 V N 0.684 120.470 119.914 -0.214 0.000 2.876 222 V HA 1.100 5.216 4.120 -0.007 0.000 0.312 222 V C 0.215 176.197 176.094 -0.187 0.000 1.085 222 V CA -0.683 61.489 62.300 -0.213 0.000 0.945 222 V CB 1.671 33.370 31.823 -0.207 0.000 1.017 222 V HN 1.038 nan 8.190 nan 0.000 0.428 223 G N 0.956 109.631 108.800 -0.208 0.000 2.561 223 G HA2 0.419 4.375 3.960 -0.007 0.000 0.310 223 G HA3 0.419 4.375 3.960 -0.007 0.000 0.310 223 G C -2.003 172.739 174.900 -0.264 0.000 1.292 223 G CA -0.378 44.595 45.100 -0.212 0.000 0.811 223 G HN 0.815 nan 8.290 nan 0.000 0.482 224 D N -0.514 119.721 120.400 -0.274 0.000 2.253 224 D HA 0.305 4.941 4.640 -0.007 0.000 0.249 224 D C 1.417 177.474 176.300 -0.405 0.000 1.049 224 D CA -0.452 53.358 54.000 -0.317 0.000 0.929 224 D CB 1.753 42.388 40.800 -0.276 0.000 1.176 224 D HN 0.371 nan 8.370 nan 0.000 0.437 225 I N -0.487 119.758 120.570 -0.542 0.000 3.427 225 I HA 0.374 4.540 4.170 -0.007 0.000 0.288 225 I C 1.001 176.894 176.117 -0.374 0.000 1.249 225 I CA 0.051 60.912 61.300 -0.731 0.000 1.421 225 I CB 0.116 37.318 38.000 -1.329 0.000 1.086 225 I HN 0.520 nan 8.210 nan 0.000 0.448 226 G N 1.258 109.908 108.800 -0.250 0.000 2.331 226 G HA2 0.021 3.977 3.960 -0.007 0.000 0.402 226 G HA3 0.021 3.977 3.960 -0.007 0.000 0.402 226 G C -0.841 174.026 174.900 -0.055 0.000 1.275 226 G CA -0.739 44.290 45.100 -0.117 0.000 1.003 226 G HN 0.067 nan 8.290 nan 0.000 0.500 227 M N 0.616 120.221 119.600 0.007 0.000 2.233 227 M HA 0.366 4.842 4.480 -0.007 0.000 0.350 227 M C 0.375 176.745 176.300 0.118 0.000 1.176 227 M CA 0.264 55.602 55.300 0.065 0.000 1.150 227 M CB 1.103 33.742 32.600 0.064 0.000 1.530 227 M HN 0.513 nan 8.290 nan 0.000 0.459 228 K N 1.676 122.184 120.400 0.179 0.000 2.295 228 K HA 0.429 4.745 4.320 -0.007 0.000 0.239 228 K C -0.625 176.155 176.600 0.299 0.000 0.991 228 K CA -0.770 55.670 56.287 0.256 0.000 0.845 228 K CB 1.592 34.278 32.500 0.311 0.000 1.197 228 K HN 0.533 nan 8.250 nan 0.000 0.441 229 F N 1.954 121.983 119.950 0.131 0.000 2.512 229 F HA -0.035 4.488 4.527 -0.007 0.000 0.406 229 F C 0.757 176.628 175.800 0.118 0.000 0.990 229 F CA 1.160 59.230 58.000 0.117 0.000 1.137 229 F CB -0.087 38.976 39.000 0.106 0.000 0.960 229 F HN 0.761 nan 8.300 nan 0.000 0.533 230 G N 4.745 113.879 108.800 0.556 0.000 2.697 230 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.686 230 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.686 230 G C -1.437 173.562 174.900 0.165 0.000 1.179 230 G CA -1.068 44.194 45.100 0.270 0.000 0.765 230 G HN 0.765 nan 8.290 nan 0.000 0.649 231 N N 1.523 120.282 118.700 0.100 0.000 2.452 231 N HA 0.452 5.188 4.740 -0.007 0.000 0.266 231 N C 1.379 176.924 175.510 0.058 0.000 1.175 231 N CA 1.521 54.612 53.050 0.069 0.000 0.945 231 N CB 1.208 39.715 38.487 0.032 0.000 1.063 231 N HN 2.050 nan 8.380 nan 0.000 0.472 232 G N 2.233 111.075 108.800 0.071 0.000 2.779 232 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.284 232 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.284 232 G C 0.484 175.433 174.900 0.082 0.000 1.326 232 G CA 1.002 46.139 45.100 0.062 0.000 0.983 232 G HN 1.167 nan 8.290 nan 0.000 0.555 233 A N -1.597 121.256 122.820 0.056 0.000 5.328 233 A HA -0.294 4.022 4.320 -0.007 0.000 0.346 233 A C 1.376 179.030 177.584 0.116 0.000 1.675 233 A CA 3.142 55.228 52.037 0.083 0.000 0.717 233 A CB -1.444 17.620 19.000 0.107 0.000 1.467 233 A HN 2.086 nan 8.150 nan 0.000 0.409 234 Y N 1.873 122.211 120.300 0.064 0.000 2.529 234 Y HA 0.075 4.621 4.550 -0.006 0.000 0.290 234 Y C 2.009 177.982 175.900 0.123 0.000 1.177 234 Y CA 1.048 59.203 58.100 0.091 0.000 1.305 234 Y CB 0.043 38.569 38.460 0.110 0.000 1.047 234 Y HN 0.492 nan 8.280 nan 0.000 0.522 235 N N -0.850 117.993 118.700 0.237 0.000 2.571 235 N HA -0.097 4.639 4.740 -0.007 0.000 0.189 235 N C 1.588 177.220 175.510 0.204 0.000 1.154 235 N CA 1.074 54.246 53.050 0.202 0.000 0.907 235 N CB -0.004 38.578 38.487 0.159 0.000 0.977 235 N HN 0.346 nan 8.380 nan 0.000 0.449 236 S N -0.620 115.178 115.700 0.163 0.000 2.575 236 S HA 0.142 4.608 4.470 -0.007 0.000 0.215 236 S C 0.646 175.370 174.600 0.207 0.000 0.966 236 S CA -0.315 57.985 58.200 0.167 0.000 0.911 236 S CB 0.100 63.327 63.200 0.045 0.000 0.780 236 S HN 0.106 nan 8.310 nan 0.000 0.514 237 M N 3.936 123.661 119.600 0.209 0.000 2.238 237 M HA 0.323 4.799 4.480 -0.007 0.000 0.350 237 M C -1.451 175.041 176.300 0.322 0.000 1.138 237 M CA -0.654 54.798 55.300 0.254 0.000 1.040 237 M CB 1.309 34.014 32.600 0.174 0.000 1.639 237 M HN 0.123 nan 8.290 nan 0.000 0.451 238 D N 3.359 123.977 120.400 0.364 0.000 2.517 238 D HA 0.129 4.765 4.640 -0.007 0.000 0.220 238 D C -0.997 175.355 176.300 0.087 0.000 1.158 238 D CA -0.181 53.915 54.000 0.160 0.000 0.992 238 D CB -0.960 39.902 40.800 0.104 0.000 1.058 238 D HN 0.537 nan 8.370 nan 0.000 0.516 239 N N 0.586 119.328 118.700 0.070 0.000 2.483 239 N HA 0.410 5.146 4.740 -0.007 0.000 0.264 239 N C 0.595 175.966 175.510 -0.232 0.000 1.197 239 N CA 0.022 53.073 53.050 0.003 0.000 0.927 239 N CB 1.098 39.648 38.487 0.106 0.000 1.065 239 N HN 0.496 nan 8.380 nan 0.000 0.461 240 G N -0.092 108.582 108.800 -0.210 0.000 2.509 240 G HA2 0.557 4.513 3.960 -0.007 0.000 0.328 240 G HA3 0.557 4.513 3.960 -0.007 0.000 0.328 240 G C -1.124 173.500 174.900 -0.460 0.000 1.194 240 G CA -0.522 44.396 45.100 -0.304 0.000 0.967 240 G HN 0.461 nan 8.290 nan 0.000 0.488 241 V N 0.664 120.320 119.914 -0.431 0.000 2.604 241 V HA 0.822 4.939 4.120 -0.007 0.000 0.305 241 V C -1.281 174.689 176.094 -0.207 0.000 1.043 241 V CA -0.835 61.280 62.300 -0.308 0.000 0.888 241 V CB 1.508 33.119 31.823 -0.355 0.000 0.995 241 V HN 0.815 nan 8.190 nan 0.000 0.429 242 L N 5.760 126.884 121.223 -0.165 0.000 2.464 242 L HA 1.001 5.337 4.340 -0.007 0.000 0.266 242 L C -0.350 176.297 176.870 -0.371 0.000 0.965 242 L CA 0.579 55.232 54.840 -0.313 0.000 0.833 242 L CB 1.688 43.551 42.059 -0.327 0.000 1.296 242 L HN 1.014 nan 8.230 nan 0.000 0.405 243 S N 3.245 118.646 115.700 -0.498 0.000 2.549 243 S HA 0.860 5.327 4.470 -0.007 0.000 0.280 243 S C -1.179 173.111 174.600 -0.516 0.000 1.109 243 S CA -0.421 57.551 58.200 -0.380 0.000 0.905 243 S CB 0.885 63.976 63.200 -0.182 0.000 1.081 243 S HN 0.427 nan 8.310 nan 0.000 0.477 244 F N 1.817 121.676 119.950 -0.152 0.000 2.518 244 F HA 0.375 4.898 4.527 -0.007 0.000 0.323 244 F C -0.127 175.567 175.800 -0.177 0.000 1.129 244 F CA -0.691 57.227 58.000 -0.136 0.000 0.920 244 F CB 2.101 41.024 39.000 -0.129 0.000 1.160 244 F HN 0.545 nan 8.300 nan 0.000 0.440 245 D N 3.557 124.027 120.400 0.116 0.000 2.485 245 D HA 0.156 4.792 4.640 -0.007 0.000 0.221 245 D C -0.150 176.287 176.300 0.228 0.000 1.112 245 D CA -0.268 53.820 54.000 0.146 0.000 0.911 245 D CB -0.379 40.502 40.800 0.134 0.000 1.019 245 D HN 0.696 nan 8.370 nan 0.000 0.516 246 H N 0.446 119.780 119.070 0.440 0.000 2.506 246 H HA -0.174 4.378 4.556 -0.007 0.000 0.323 246 H C 0.024 175.413 175.328 0.102 0.000 1.076 246 H CA 0.098 56.249 56.048 0.172 0.000 1.108 246 H CB -1.313 28.454 29.762 0.009 0.000 1.569 246 H HN 0.103 nan 8.280 nan 0.000 0.399 247 V N 0.804 120.823 119.914 0.174 0.000 2.686 247 V HA 0.150 4.266 4.120 -0.007 0.000 0.295 247 V C 1.128 177.265 176.094 0.072 0.000 1.055 247 V CA 0.044 62.426 62.300 0.137 0.000 1.050 247 V CB 1.411 33.358 31.823 0.208 0.000 0.984 247 V HN 0.420 nan 8.190 nan 0.000 0.482 248 R N 2.870 123.412 120.500 0.070 0.000 2.540 248 R HA 0.742 5.078 4.340 -0.007 0.000 0.287 248 R C -1.264 175.079 176.300 0.071 0.000 0.980 248 R CA -0.591 55.542 56.100 0.054 0.000 0.966 248 R CB 1.470 31.790 30.300 0.034 0.000 1.106 248 R HN 0.532 nan 8.270 nan 0.000 0.480 249 I N 3.575 124.200 120.570 0.093 0.000 2.710 249 I HA 0.269 4.435 4.170 -0.007 0.000 0.290 249 I C -2.536 173.693 176.117 0.186 0.000 1.318 249 I CA -2.395 58.993 61.300 0.147 0.000 1.045 249 I CB 2.370 40.460 38.000 0.151 0.000 1.307 249 I HN 0.457 nan 8.210 nan 0.000 0.424 250 P HA 0.267 nan 4.420 nan 0.000 0.272 250 P C 0.494 177.952 177.300 0.264 0.000 1.223 250 P CA -0.386 62.818 63.100 0.174 0.000 0.784 250 P CB 0.644 32.444 31.700 0.167 0.000 0.923 251 R N 1.955 122.576 120.500 0.202 0.000 2.211 251 R HA -0.192 4.144 4.340 -0.007 0.000 0.240 251 R C 0.449 176.952 176.300 0.340 0.000 1.144 251 R CA 1.952 58.209 56.100 0.261 0.000 0.992 251 R CB -0.471 29.918 30.300 0.148 0.000 0.869 251 R HN 0.547 nan 8.270 nan 0.000 0.462 252 D N -1.344 119.200 120.400 0.239 0.000 2.395 252 D HA -0.037 4.599 4.640 -0.007 0.000 0.226 252 D C 0.935 177.356 176.300 0.202 0.000 1.146 252 D CA 0.017 54.131 54.000 0.190 0.000 0.830 252 D CB 0.468 41.359 40.800 0.151 0.000 0.958 252 D HN 0.247 nan 8.370 nan 0.000 0.501 253 Q N -0.597 119.337 119.800 0.223 0.000 2.317 253 Q HA 0.229 4.566 4.340 -0.007 0.000 0.220 253 Q C 0.520 176.502 176.000 -0.029 0.000 0.873 253 Q CA -0.305 55.574 55.803 0.126 0.000 0.936 253 Q CB 0.562 29.416 28.738 0.194 0.000 1.105 253 Q HN 0.355 nan 8.270 nan 0.000 0.520 254 M N 1.747 121.335 119.600 -0.019 0.000 2.238 254 M HA 0.110 4.586 4.480 -0.007 0.000 0.350 254 M C -0.982 175.081 176.300 -0.394 0.000 1.321 254 M CA -0.016 54.975 55.300 -0.515 0.000 1.097 254 M CB 0.479 32.719 32.600 -0.601 0.000 1.713 254 M HN 0.051 nan 8.290 nan 0.000 0.455 255 L N 7.318 128.228 121.223 -0.523 0.000 2.485 255 L HA 0.083 4.419 4.340 -0.007 0.000 0.279 255 L C 0.596 177.301 176.870 -0.274 0.000 1.124 255 L CA 0.237 54.872 54.840 -0.342 0.000 0.888 255 L CB 0.050 41.906 42.059 -0.338 0.000 1.217 255 L HN 0.799 nan 8.230 nan 0.000 0.464 256 M N 2.640 122.129 119.600 -0.185 0.000 2.738 256 M HA 0.123 4.599 4.480 -0.007 0.000 0.295 256 M C 1.423 177.643 176.300 -0.132 0.000 1.266 256 M CA 0.010 55.215 55.300 -0.159 0.000 0.985 256 M CB 0.128 32.662 32.600 -0.110 0.000 1.365 256 M HN 0.611 nan 8.290 nan 0.000 0.492 257 R N 0.600 121.025 120.500 -0.125 0.000 2.056 257 R HA -0.045 4.291 4.340 -0.007 0.000 0.227 257 R C 2.035 178.276 176.300 -0.098 0.000 1.149 257 R CA 1.401 57.444 56.100 -0.095 0.000 0.937 257 R CB -0.488 29.764 30.300 -0.081 0.000 0.835 257 R HN 0.338 nan 8.270 nan 0.000 0.430 258 V N 0.392 120.247 119.914 -0.098 0.000 2.346 258 V HA -0.017 4.099 4.120 -0.007 0.000 0.244 258 V C 0.417 176.423 176.094 -0.147 0.000 1.037 258 V CA 1.246 63.491 62.300 -0.092 0.000 1.029 258 V CB 0.195 31.983 31.823 -0.057 0.000 0.663 258 V HN 0.206 nan 8.190 nan 0.000 0.454 259 S N 0.967 116.555 115.700 -0.186 0.000 2.501 259 S HA 0.643 5.109 4.470 -0.007 0.000 0.301 259 S C -0.934 173.471 174.600 -0.326 0.000 1.096 259 S CA -0.663 57.340 58.200 -0.328 0.000 1.063 259 S CB 1.680 64.724 63.200 -0.260 0.000 1.042 259 S HN 0.604 nan 8.310 nan 0.000 0.494 260 Q N 0.863 120.406 119.800 -0.428 0.000 2.399 260 Q HA 0.748 5.084 4.340 -0.007 0.000 0.276 260 Q C -1.356 174.478 176.000 -0.277 0.000 1.098 260 Q CA -1.032 54.602 55.803 -0.282 0.000 0.827 260 Q CB 2.037 30.638 28.738 -0.228 0.000 1.386 260 Q HN 0.383 nan 8.270 nan 0.000 0.443 261 V N 1.059 120.881 119.914 -0.152 0.000 2.577 261 V HA 0.351 4.468 4.120 -0.007 0.000 0.303 261 V C 0.105 176.064 176.094 -0.225 0.000 1.042 261 V CA -0.619 61.574 62.300 -0.179 0.000 0.872 261 V CB 1.921 33.692 31.823 -0.087 0.000 0.998 261 V HN 0.989 nan 8.190 nan 0.000 0.423 262 T N 2.162 116.574 114.554 -0.238 0.000 2.874 262 T HA 0.507 4.854 4.350 -0.007 0.000 0.281 262 T C 1.467 176.053 174.700 -0.191 0.000 0.994 262 T CA 0.382 62.381 62.100 -0.169 0.000 1.015 262 T CB 1.572 70.377 68.868 -0.105 0.000 1.028 262 T HN 0.904 nan 8.240 nan 0.000 0.523 263 K N 1.351 121.717 120.400 -0.057 0.000 2.032 263 K HA -0.204 4.112 4.320 -0.007 0.000 0.218 263 K C 1.678 178.354 176.600 0.127 0.000 1.054 263 K CA 2.603 58.922 56.287 0.054 0.000 0.941 263 K CB -1.872 30.655 32.500 0.044 0.000 0.720 263 K HN 0.930 nan 8.250 nan 0.000 0.449 264 E N 0.040 120.277 120.200 0.062 0.000 2.428 264 E HA 0.358 4.704 4.350 -0.007 0.000 0.199 264 E C 1.065 177.734 176.600 0.115 0.000 1.172 264 E CA 0.428 56.884 56.400 0.093 0.000 0.941 264 E CB -1.151 28.577 29.700 0.046 0.000 1.001 264 E HN 0.903 nan 8.360 nan 0.000 0.501 265 G N -0.125 108.708 108.800 0.055 0.000 2.698 265 G HA2 0.131 4.087 3.960 -0.007 0.000 0.233 265 G HA3 0.131 4.087 3.960 -0.007 0.000 0.233 265 G C 0.035 174.861 174.900 -0.123 0.000 1.352 265 G CA 0.478 45.503 45.100 -0.124 0.000 0.879 265 G HN 1.019 nan 8.290 nan 0.000 0.567 266 K N -2.700 117.669 120.400 -0.053 0.000 7.455 266 K HA 0.307 4.623 4.320 -0.007 0.000 0.613 266 K C -0.496 176.076 176.600 -0.047 0.000 2.565 266 K CA 1.337 57.623 56.287 -0.003 0.000 1.987 266 K CB -1.287 31.221 32.500 0.014 0.000 2.328 266 K HN 2.357 nan 8.250 nan 0.000 0.309 267 Y N 0.886 121.056 120.300 -0.217 0.000 2.328 267 Y HA 0.630 5.176 4.550 -0.007 0.000 0.336 267 Y C -0.010 175.770 175.900 -0.200 0.000 0.960 267 Y CA -0.424 57.475 58.100 -0.334 0.000 1.134 267 Y CB 1.693 39.721 38.460 -0.721 0.000 1.166 267 Y HN 0.837 nan 8.280 nan 0.000 0.464 268 V N 5.050 124.703 119.914 -0.435 0.000 2.823 268 V HA 0.487 4.603 4.120 -0.007 0.000 0.312 268 V C -0.920 174.884 176.094 -0.483 0.000 1.072 268 V CA -1.152 60.950 62.300 -0.330 0.000 0.937 268 V CB 1.988 33.696 31.823 -0.191 0.000 1.013 268 V HN 0.671 nan 8.190 nan 0.000 0.430 269 Q N 0.980 120.590 119.800 -0.317 0.000 2.274 269 Q HA 0.584 4.920 4.340 -0.007 0.000 0.260 269 Q C 1.230 177.129 176.000 -0.168 0.000 0.974 269 Q CA 0.080 55.720 55.803 -0.271 0.000 0.876 269 Q CB 1.901 30.537 28.738 -0.171 0.000 1.297 269 Q HN 1.016 nan 8.270 nan 0.000 0.446 270 S N 1.916 117.528 115.700 -0.148 0.000 2.419 270 S HA -0.121 4.345 4.470 -0.007 0.000 0.235 270 S C 1.096 175.654 174.600 -0.070 0.000 1.019 270 S CA 1.793 59.931 58.200 -0.103 0.000 0.982 270 S CB -0.933 62.213 63.200 -0.090 0.000 0.789 270 S HN 0.960 nan 8.310 nan 0.000 0.490 271 D N -2.452 117.911 120.400 -0.062 0.000 2.775 271 D HA 0.262 4.898 4.640 -0.007 0.000 0.235 271 D C 0.324 176.611 176.300 -0.022 0.000 1.120 271 D CA 1.122 55.098 54.000 -0.039 0.000 0.708 271 D CB -2.581 38.197 40.800 -0.035 0.000 1.084 271 D HN 1.995 nan 8.370 nan 0.000 0.434 272 I N -0.922 119.637 120.570 -0.020 0.000 2.719 272 I HA 0.686 4.852 4.170 -0.007 0.000 0.275 272 I C -1.812 174.318 176.117 0.021 0.000 1.228 272 I CA -1.357 59.943 61.300 0.001 0.000 1.035 272 I CB 0.720 38.711 38.000 -0.015 0.000 1.286 272 I HN 0.251 nan 8.210 nan 0.000 0.531 273 P HA -0.042 nan 4.420 nan 0.000 0.251 273 P C 1.435 178.785 177.300 0.084 0.000 1.105 273 P CA 1.197 64.355 63.100 0.097 0.000 0.775 273 P CB 0.028 31.907 31.700 0.299 0.000 0.689 274 R N 2.684 123.207 120.500 0.038 0.000 2.417 274 R HA -0.116 4.220 4.340 -0.007 0.000 0.220 274 R C 2.161 178.489 176.300 0.047 0.000 1.128 274 R CA 2.454 58.569 56.100 0.025 0.000 1.048 274 R CB -1.657 28.648 30.300 0.009 0.000 0.835 274 R HN 0.703 nan 8.270 nan 0.000 0.483 275 Q N -0.815 119.053 119.800 0.112 0.000 2.369 275 Q HA 0.314 4.650 4.340 -0.007 0.000 0.206 275 Q C 2.790 178.824 176.000 0.056 0.000 0.963 275 Q CA 1.609 57.503 55.803 0.152 0.000 0.894 275 Q CB -1.053 27.953 28.738 0.447 0.000 0.965 275 Q HN 1.128 nan 8.270 nan 0.000 0.475 276 L N -0.523 120.717 121.223 0.027 0.000 2.187 276 L HA 0.431 4.768 4.340 -0.007 0.000 0.213 276 L C 2.521 179.362 176.870 -0.048 0.000 1.100 276 L CA 1.777 56.595 54.840 -0.036 0.000 0.765 276 L CB -2.053 39.987 42.059 -0.031 0.000 0.904 276 L HN 1.078 nan 8.230 nan 0.000 0.437 277 L N -0.926 120.285 121.223 -0.019 0.000 2.450 277 L HA 0.448 4.784 4.340 -0.007 0.000 0.256 277 L C 1.821 178.682 176.870 -0.016 0.000 1.374 277 L CA 0.915 55.749 54.840 -0.011 0.000 1.210 277 L CB -2.957 39.106 42.059 0.006 0.000 1.394 277 L HN 0.940 nan 8.230 nan 0.000 0.438 278 Y N -0.190 120.078 120.300 -0.054 0.000 2.503 278 Y HA 0.334 4.880 4.550 -0.007 0.000 0.277 278 Y C 2.196 178.099 175.900 0.004 0.000 1.102 278 Y CA 1.167 59.230 58.100 -0.061 0.000 1.261 278 Y CB -0.549 37.804 38.460 -0.177 0.000 1.096 278 Y HN 0.633 nan 8.280 nan 0.000 0.546 279 G N 0.532 109.331 108.800 -0.002 0.000 2.672 279 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.218 279 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.218 279 G C 1.895 176.874 174.900 0.133 0.000 1.238 279 G CA 2.916 48.067 45.100 0.085 0.000 0.791 279 G HN 0.937 nan 8.290 nan 0.000 0.606 280 T N -0.860 113.739 114.554 0.075 0.000 2.792 280 T HA 0.085 4.431 4.350 -0.007 0.000 0.268 280 T C 2.242 176.993 174.700 0.086 0.000 1.059 280 T CA 4.045 66.189 62.100 0.074 0.000 1.136 280 T CB -0.386 68.511 68.868 0.049 0.000 0.846 280 T HN 0.712 nan 8.240 nan 0.000 0.489 281 M N -0.117 119.539 119.600 0.094 0.000 3.093 281 M HA 0.533 5.009 4.480 -0.007 0.000 0.193 281 M C 2.669 179.033 176.300 0.106 0.000 1.571 281 M CA 0.890 56.246 55.300 0.093 0.000 1.464 281 M CB -0.721 31.942 32.600 0.105 0.000 0.940 281 M HN 0.146 nan 8.290 nan 0.000 0.561 282 V N 0.210 120.187 119.914 0.105 0.000 2.317 282 V HA -0.306 3.810 4.120 -0.007 0.000 0.251 282 V C 2.428 178.641 176.094 0.199 0.000 1.065 282 V CA 2.714 65.082 62.300 0.114 0.000 1.049 282 V CB -1.458 30.406 31.823 0.069 0.000 0.651 282 V HN 0.796 nan 8.190 nan 0.000 0.450 283 Y N 0.839 121.277 120.300 0.230 0.000 2.133 283 Y HA -0.192 4.354 4.550 -0.007 0.000 0.287 283 Y C 2.401 178.322 175.900 0.034 0.000 1.134 283 Y CA 1.972 60.165 58.100 0.155 0.000 1.133 283 Y CB -0.331 38.264 38.460 0.225 0.000 0.987 283 Y HN 0.046 nan 8.280 nan 0.000 0.502 284 V N 0.803 120.776 119.914 0.098 0.000 2.295 284 V HA -0.305 3.811 4.120 -0.007 0.000 0.246 284 V C 2.389 178.446 176.094 -0.061 0.000 1.049 284 V CA 2.376 64.680 62.300 0.006 0.000 1.024 284 V CB -0.724 31.148 31.823 0.081 0.000 0.648 284 V HN 0.307 nan 8.190 nan 0.000 0.447 285 R N -0.444 120.039 120.500 -0.028 0.000 2.075 285 R HA -0.157 4.179 4.340 -0.007 0.000 0.232 285 R C 2.505 178.755 176.300 -0.083 0.000 1.126 285 R CA 1.188 57.260 56.100 -0.048 0.000 0.963 285 R CB -0.479 29.802 30.300 -0.031 0.000 0.858 285 R HN 0.445 nan 8.270 nan 0.000 0.435 286 Q N 0.611 120.349 119.800 -0.104 0.000 2.197 286 Q HA -0.241 4.096 4.340 -0.007 0.000 0.211 286 Q C 1.967 177.853 176.000 -0.190 0.000 0.993 286 Q CA 2.203 57.915 55.803 -0.151 0.000 0.883 286 Q CB -0.209 28.401 28.738 -0.213 0.000 0.916 286 Q HN 0.235 nan 8.270 nan 0.000 0.418 287 S N -0.755 114.801 115.700 -0.240 0.000 2.377 287 S HA -0.008 4.459 4.470 -0.007 0.000 0.223 287 S C 2.065 176.603 174.600 -0.102 0.000 1.030 287 S CA 0.680 58.743 58.200 -0.228 0.000 0.970 287 S CB -0.107 62.930 63.200 -0.272 0.000 0.830 287 S HN 0.409 nan 8.310 nan 0.000 0.473 288 I N 1.351 121.882 120.570 -0.064 0.000 2.226 288 I HA -0.144 4.022 4.170 -0.007 0.000 0.245 288 I C 2.266 178.365 176.117 -0.029 0.000 1.100 288 I CA 0.903 62.190 61.300 -0.023 0.000 1.374 288 I CB -0.415 37.553 38.000 -0.053 0.000 1.057 288 I HN 0.171 nan 8.210 nan 0.000 0.413 289 V N 1.089 120.963 119.914 -0.066 0.000 2.255 289 V HA -0.359 3.758 4.120 -0.007 0.000 0.247 289 V C 2.783 178.846 176.094 -0.053 0.000 1.051 289 V CA 2.100 64.355 62.300 -0.075 0.000 1.018 289 V CB -1.307 30.466 31.823 -0.083 0.000 0.641 289 V HN 0.526 nan 8.190 nan 0.000 0.445 290 A N 0.135 122.911 122.820 -0.074 0.000 1.903 290 A HA -0.343 3.973 4.320 -0.007 0.000 0.219 290 A C 1.977 179.538 177.584 -0.037 0.000 1.191 290 A CA 2.464 54.450 52.037 -0.085 0.000 0.638 290 A CB -0.860 18.070 19.000 -0.116 0.000 0.823 290 A HN 0.565 nan 8.150 nan 0.000 0.451 291 D N -0.337 120.064 120.400 0.002 0.000 2.218 291 D HA -0.003 4.633 4.640 -0.007 0.000 0.204 291 D C 2.180 178.548 176.300 0.113 0.000 0.976 291 D CA 1.292 55.333 54.000 0.069 0.000 0.853 291 D CB -0.390 40.479 40.800 0.115 0.000 0.939 291 D HN 0.466 nan 8.370 nan 0.000 0.481 292 A N 0.866 123.755 122.820 0.115 0.000 1.877 292 A HA -0.187 4.129 4.320 -0.007 0.000 0.216 292 A C 2.356 179.990 177.584 0.083 0.000 1.186 292 A CA 2.401 54.505 52.037 0.111 0.000 0.620 292 A CB -0.744 18.318 19.000 0.104 0.000 0.822 292 A HN 0.334 nan 8.150 nan 0.000 0.443 293 S N -0.259 115.496 115.700 0.092 0.000 2.382 293 S HA -0.156 4.310 4.470 -0.007 0.000 0.228 293 S C 1.877 176.516 174.600 0.065 0.000 1.027 293 S CA 1.444 59.688 58.200 0.074 0.000 0.991 293 S CB -0.673 62.482 63.200 -0.076 0.000 0.823 293 S HN 0.494 nan 8.310 nan 0.000 0.469 294 L N 2.179 123.437 121.223 0.058 0.000 1.994 294 L HA 0.144 4.480 4.340 -0.007 0.000 0.208 294 L C 2.709 179.604 176.870 0.042 0.000 1.071 294 L CA 1.943 56.857 54.840 0.123 0.000 0.745 294 L CB -1.283 40.846 42.059 0.117 0.000 0.892 294 L HN 0.340 nan 8.230 nan 0.000 0.431 295 A N -0.835 121.952 122.820 -0.055 0.000 1.898 295 A HA -0.234 4.082 4.320 -0.007 0.000 0.216 295 A C 2.342 179.815 177.584 -0.185 0.000 1.181 295 A CA 2.026 53.949 52.037 -0.190 0.000 0.620 295 A CB -0.749 17.976 19.000 -0.459 0.000 0.819 295 A HN 0.566 nan 8.150 nan 0.000 0.442 296 M N 1.201 120.708 119.600 -0.154 0.000 2.144 296 M HA -0.170 4.306 4.480 -0.007 0.000 0.260 296 M C 2.246 178.506 176.300 -0.067 0.000 1.067 296 M CA 2.522 57.772 55.300 -0.083 0.000 1.095 296 M CB -0.494 32.097 32.600 -0.014 0.000 1.365 296 M HN 0.545 nan 8.290 nan 0.000 0.406 297 S N -0.624 115.006 115.700 -0.115 0.000 2.387 297 S HA -0.080 4.386 4.470 -0.007 0.000 0.226 297 S C 2.043 176.620 174.600 -0.039 0.000 1.026 297 S CA 0.866 58.874 58.200 -0.321 0.000 0.972 297 S CB -0.547 62.117 63.200 -0.892 0.000 0.814 297 S HN 0.593 nan 8.310 nan 0.000 0.477 298 R N 1.569 122.040 120.500 -0.049 0.000 2.080 298 R HA 0.043 4.379 4.340 -0.007 0.000 0.236 298 R C 2.806 179.105 176.300 -0.002 0.000 1.137 298 R CA 1.494 57.538 56.100 -0.092 0.000 0.943 298 R CB -0.891 29.256 30.300 -0.254 0.000 0.846 298 R HN 0.568 nan 8.270 nan 0.000 0.431 299 A N 0.390 123.201 122.820 -0.017 0.000 1.902 299 A HA -0.119 4.197 4.320 -0.007 0.000 0.217 299 A C 2.295 179.922 177.584 0.071 0.000 1.181 299 A CA 1.433 53.480 52.037 0.017 0.000 0.623 299 A CB -0.459 18.546 19.000 0.009 0.000 0.818 299 A HN 0.160 nan 8.150 nan 0.000 0.443 300 V N -1.363 118.613 119.914 0.102 0.000 2.871 300 V HA -0.200 3.916 4.120 -0.007 0.000 0.256 300 V C 2.539 178.757 176.094 0.206 0.000 1.082 300 V CA 1.550 63.941 62.300 0.151 0.000 1.105 300 V CB -0.483 31.439 31.823 0.165 0.000 0.713 300 V HN 0.826 nan 8.190 nan 0.000 0.473 301 C N -0.060 119.393 119.300 0.254 0.000 2.489 301 C HA -0.067 4.389 4.460 -0.007 0.000 0.279 301 C C 2.513 177.608 174.990 0.175 0.000 1.266 301 C CA 0.843 60.026 59.018 0.274 0.000 1.707 301 C CB -0.788 27.210 27.740 0.431 0.000 2.059 301 C HN 0.554 nan 8.230 nan 0.000 0.481 302 I N 1.944 122.596 120.570 0.136 0.000 2.127 302 I HA -0.195 3.971 4.170 -0.007 0.000 0.241 302 I C 2.866 179.059 176.117 0.127 0.000 1.075 302 I CA 2.023 63.383 61.300 0.101 0.000 1.334 302 I CB -0.551 37.478 38.000 0.049 0.000 1.040 302 I HN 0.426 nan 8.210 nan 0.000 0.405 303 A N -0.329 122.564 122.820 0.123 0.000 2.067 303 A HA -0.147 4.169 4.320 -0.007 0.000 0.219 303 A C 2.328 180.004 177.584 0.155 0.000 1.158 303 A CA 2.082 54.208 52.037 0.149 0.000 0.661 303 A CB -0.863 18.204 19.000 0.113 0.000 0.801 303 A HN 0.417 nan 8.150 nan 0.000 0.452 304 T N -0.486 114.153 114.554 0.141 0.000 2.809 304 T HA -0.074 4.272 4.350 -0.007 0.000 0.260 304 T C 2.098 176.852 174.700 0.090 0.000 1.039 304 T CA 1.311 63.486 62.100 0.126 0.000 1.141 304 T CB -0.174 68.771 68.868 0.128 0.000 0.869 304 T HN 0.514 nan 8.240 nan 0.000 0.437 305 R N -0.068 120.485 120.500 0.088 0.000 2.080 305 R HA -0.115 4.221 4.340 -0.007 0.000 0.236 305 R C 2.334 178.686 176.300 0.088 0.000 1.137 305 R CA 1.665 57.802 56.100 0.061 0.000 0.943 305 R CB -0.592 29.746 30.300 0.064 0.000 0.846 305 R HN 0.358 nan 8.270 nan 0.000 0.431 306 Y N 1.502 121.806 120.300 0.007 0.000 2.165 306 Y HA -0.207 4.339 4.550 -0.007 0.000 0.286 306 Y C 2.248 178.153 175.900 0.009 0.000 1.155 306 Y CA 1.520 59.621 58.100 0.002 0.000 1.164 306 Y CB -0.220 38.256 38.460 0.027 0.000 0.978 306 Y HN -0.046 nan 8.280 nan 0.000 0.513 307 S N -0.385 115.316 115.700 0.002 0.000 2.507 307 S HA -0.047 4.419 4.470 -0.007 0.000 0.235 307 S C 1.943 176.467 174.600 -0.127 0.000 0.988 307 S CA 0.722 58.865 58.200 -0.096 0.000 0.944 307 S CB -0.405 62.785 63.200 -0.017 0.000 0.762 307 S HN 0.575 nan 8.310 nan 0.000 0.526 308 A N 0.152 122.916 122.820 -0.093 0.000 2.169 308 A HA 0.309 4.625 4.320 -0.007 0.000 0.210 308 A C 1.951 179.467 177.584 -0.113 0.000 1.168 308 A CA 0.190 52.176 52.037 -0.084 0.000 0.813 308 A CB -0.005 18.970 19.000 -0.042 0.000 0.861 308 A HN 0.334 nan 8.150 nan 0.000 0.481 309 V N -0.040 119.776 119.914 -0.162 0.000 2.500 309 V HA 0.044 4.160 4.120 -0.007 0.000 0.243 309 V C 1.331 177.290 176.094 -0.226 0.000 1.039 309 V CA 0.953 63.145 62.300 -0.180 0.000 1.053 309 V CB -0.525 31.179 31.823 -0.198 0.000 0.695 309 V HN 0.547 nan 8.190 nan 0.000 0.463 310 R N 2.001 122.264 120.500 -0.395 0.000 2.449 310 R HA 0.189 4.525 4.340 -0.007 0.000 0.296 310 R C -0.152 176.061 176.300 -0.144 0.000 1.047 310 R CA 0.458 56.374 56.100 -0.307 0.000 1.018 310 R CB 0.082 30.009 30.300 -0.622 0.000 0.962 310 R HN 0.382 nan 8.270 nan 0.000 0.428 311 R N 3.061 123.535 120.500 -0.042 0.000 2.711 311 R HA 0.467 4.803 4.340 -0.007 0.000 0.284 311 R C -1.073 175.233 176.300 0.009 0.000 0.968 311 R CA -1.040 55.044 56.100 -0.027 0.000 0.924 311 R CB 1.957 32.245 30.300 -0.020 0.000 1.162 311 R HN 0.517 nan 8.270 nan 0.000 0.465 312 Q N 2.153 121.992 119.800 0.065 0.000 2.548 312 Q HA 0.312 4.648 4.340 -0.007 0.000 0.232 312 Q C -1.754 174.403 176.000 0.261 0.000 0.838 312 Q CA -0.221 55.600 55.803 0.030 0.000 1.032 312 Q CB 0.461 29.247 28.738 0.081 0.000 1.548 312 Q HN 0.575 nan 8.270 nan 0.000 0.479 313 F N 1.058 121.069 119.950 0.100 0.000 2.183 313 F HA 0.050 4.573 4.527 -0.006 0.000 0.318 313 F C 1.362 177.237 175.800 0.125 0.000 0.974 313 F CA 1.141 59.202 58.000 0.102 0.000 0.912 313 F CB -1.075 37.985 39.000 0.100 0.000 4.135 313 F HN 0.905 nan 8.300 nan 0.000 0.137 314 G N 0.011 109.013 108.800 0.335 0.000 2.195 314 G HA2 -0.229 3.728 3.960 -0.007 0.000 0.246 314 G HA3 -0.229 3.728 3.960 -0.007 0.000 0.246 314 G C 0.175 175.149 174.900 0.123 0.000 0.984 314 G CA 0.302 45.531 45.100 0.215 0.000 0.633 314 G HN 1.389 nan 8.290 nan 0.000 0.525 315 S N 1.087 116.846 115.700 0.100 0.000 2.596 315 S HA 0.370 4.836 4.470 -0.007 0.000 0.298 315 S C 0.514 175.148 174.600 0.058 0.000 1.255 315 S CA 0.642 58.877 58.200 0.057 0.000 1.083 315 S CB 0.202 63.423 63.200 0.036 0.000 0.837 315 S HN 0.480 nan 8.310 nan 0.000 0.499 316 Q N 2.652 122.479 119.800 0.044 0.000 2.333 316 Q HA 0.490 4.826 4.340 -0.007 0.000 0.267 316 Q C 0.467 176.483 176.000 0.026 0.000 1.012 316 Q CA -0.283 55.541 55.803 0.036 0.000 0.824 316 Q CB 1.381 30.140 28.738 0.034 0.000 1.290 316 Q HN 1.022 nan 8.270 nan 0.000 0.449 317 N N 0.292 119.006 118.700 0.022 0.000 4.169 317 N HA -0.199 4.537 4.740 -0.007 0.000 0.325 317 N C 0.686 176.205 175.510 0.015 0.000 1.689 317 N CA 0.571 53.630 53.050 0.016 0.000 3.178 317 N CB -0.555 37.940 38.487 0.013 0.000 0.261 317 N HN 0.948 nan 8.380 nan 0.000 0.927 318 G N 0.436 109.242 108.800 0.011 0.000 2.872 318 G HA2 0.495 4.451 3.960 -0.007 0.000 0.246 318 G HA3 0.495 4.451 3.960 -0.007 0.000 0.246 318 G C 1.137 176.041 174.900 0.007 0.000 0.789 318 G CA 1.322 46.427 45.100 0.008 0.000 1.940 318 G HN 1.608 nan 8.290 nan 0.000 0.573 319 G N -0.942 107.865 108.800 0.012 0.000 2.532 319 G HA2 0.459 4.415 3.960 -0.007 0.000 0.291 319 G HA3 0.459 4.415 3.960 -0.007 0.000 0.291 319 G C 0.084 174.989 174.900 0.009 0.000 1.349 319 G CA -0.697 44.410 45.100 0.011 0.000 1.038 319 G HN 0.429 nan 8.290 nan 0.000 0.518 320 Q N -0.263 119.542 119.800 0.008 0.000 2.373 320 Q HA 0.144 4.480 4.340 -0.007 0.000 0.255 320 Q C 0.034 176.040 176.000 0.010 0.000 0.980 320 Q CA 0.253 56.059 55.803 0.005 0.000 0.882 320 Q CB 0.859 29.599 28.738 0.003 0.000 1.249 320 Q HN 0.508 nan 8.270 nan 0.000 0.438 321 E N 0.348 120.551 120.200 0.006 0.000 2.369 321 E HA 0.130 4.476 4.350 -0.007 0.000 0.255 321 E C -0.632 175.974 176.600 0.009 0.000 1.172 321 E CA -0.240 56.174 56.400 0.024 0.000 0.932 321 E CB 0.753 30.458 29.700 0.008 0.000 1.040 321 E HN 0.426 nan 8.360 nan 0.000 0.454 322 T N 2.369 116.937 114.554 0.023 0.000 2.884 322 T HA 0.056 4.402 4.350 -0.007 0.000 0.298 322 T C -0.120 174.474 174.700 -0.177 0.000 0.998 322 T CA -0.400 61.648 62.100 -0.087 0.000 1.124 322 T CB 0.572 69.369 68.868 -0.119 0.000 0.931 322 T HN 0.298 nan 8.240 nan 0.000 0.531 323 Q N 1.542 121.224 119.800 -0.198 0.000 2.300 323 Q HA 0.103 4.439 4.340 -0.007 0.000 0.280 323 Q C 1.707 177.482 176.000 -0.375 0.000 1.033 323 Q CA -0.432 55.245 55.803 -0.212 0.000 0.903 323 Q CB 0.693 29.336 28.738 -0.158 0.000 1.195 323 Q HN 0.678 nan 8.270 nan 0.000 0.386 324 V N 1.039 120.786 119.914 -0.278 0.000 2.594 324 V HA -0.223 3.893 4.120 -0.007 0.000 0.253 324 V C 1.601 177.535 176.094 -0.267 0.000 1.069 324 V CA 1.574 63.714 62.300 -0.268 0.000 1.082 324 V CB -0.681 31.166 31.823 0.039 0.000 0.680 324 V HN 0.902 nan 8.190 nan 0.000 0.469 325 I N 0.956 121.401 120.570 -0.209 0.000 2.850 325 I HA -0.188 3.978 4.170 -0.007 0.000 0.266 325 I C 1.603 177.609 176.117 -0.186 0.000 1.257 325 I CA 1.505 62.709 61.300 -0.160 0.000 1.465 325 I CB -0.191 37.769 38.000 -0.066 0.000 1.091 325 I HN 0.334 nan 8.210 nan 0.000 0.467 326 D N -0.363 119.859 120.400 -0.296 0.000 2.347 326 D HA -0.015 4.621 4.640 -0.007 0.000 0.213 326 D C 0.022 176.226 176.300 -0.161 0.000 0.985 326 D CA 0.501 54.367 54.000 -0.224 0.000 0.879 326 D CB -0.074 40.574 40.800 -0.255 0.000 0.919 326 D HN 0.317 nan 8.370 nan 0.000 0.526 327 Y N 1.026 121.279 120.300 -0.078 0.000 2.359 327 Y HA 0.068 4.614 4.550 -0.006 0.000 0.330 327 Y C 1.798 177.614 175.900 -0.139 0.000 1.143 327 Y CA -0.865 57.182 58.100 -0.087 0.000 1.318 327 Y CB 1.070 39.483 38.460 -0.077 0.000 1.234 327 Y HN -0.355 nan 8.280 nan 0.000 0.522 328 K N 0.996 121.452 120.400 0.092 0.000 2.063 328 K HA -0.153 4.163 4.320 -0.007 0.000 0.208 328 K C 1.986 178.543 176.600 -0.072 0.000 1.048 328 K CA 2.024 58.311 56.287 -0.000 0.000 0.928 328 K CB -0.616 31.916 32.500 0.052 0.000 0.713 328 K HN 0.869 nan 8.250 nan 0.000 0.442 329 T N -0.923 113.605 114.554 -0.043 0.000 2.788 329 T HA -0.194 4.152 4.350 -0.007 0.000 0.268 329 T C 2.056 176.682 174.700 -0.123 0.000 1.044 329 T CA 1.289 63.346 62.100 -0.071 0.000 1.139 329 T CB -0.159 68.671 68.868 -0.064 0.000 0.867 329 T HN 0.059 nan 8.240 nan 0.000 0.454 330 Q N 1.299 121.041 119.800 -0.098 0.000 2.050 330 Q HA -0.085 4.251 4.340 -0.007 0.000 0.202 330 Q C 2.526 178.285 176.000 -0.400 0.000 0.980 330 Q CA 1.761 57.468 55.803 -0.160 0.000 0.840 330 Q CB -0.481 28.204 28.738 -0.089 0.000 0.898 330 Q HN 0.716 nan 8.270 nan 0.000 0.424 331 Q N -0.386 119.075 119.800 -0.566 0.000 2.061 331 Q HA -0.205 4.131 4.340 -0.007 0.000 0.204 331 Q C 1.805 177.130 176.000 -1.124 0.000 0.984 331 Q CA 1.600 56.721 55.803 -1.137 0.000 0.846 331 Q CB -0.244 27.898 28.738 -0.993 0.000 0.902 331 Q HN 0.415 nan 8.270 nan 0.000 0.421 332 N N 0.057 118.300 118.700 -0.763 0.000 2.453 332 N HA -0.112 4.624 4.740 -0.007 0.000 0.183 332 N C 1.287 176.619 175.510 -0.297 0.000 1.041 332 N CA 0.847 53.592 53.050 -0.508 0.000 0.900 332 N CB 0.236 38.679 38.487 -0.073 0.000 0.961 332 N HN 0.124 nan 8.380 nan 0.000 0.443 333 R N -0.800 119.536 120.500 -0.274 0.000 2.090 333 R HA 0.064 4.400 4.340 -0.007 0.000 0.219 333 R C 1.649 177.818 176.300 -0.218 0.000 1.100 333 R CA 0.546 56.534 56.100 -0.187 0.000 0.991 333 R CB -0.359 29.881 30.300 -0.099 0.000 0.893 333 R HN 0.205 nan 8.270 nan 0.000 0.443 334 L N 0.343 121.406 121.223 -0.267 0.000 2.049 334 L HA 0.057 4.393 4.340 -0.007 0.000 0.203 334 L C 1.923 178.806 176.870 0.021 0.000 1.074 334 L CA 1.546 56.303 54.840 -0.138 0.000 0.749 334 L CB -0.432 41.533 42.059 -0.157 0.000 0.907 334 L HN 0.034 nan 8.230 nan 0.000 0.439 335 F N 0.555 120.377 119.950 -0.213 0.000 2.134 335 F HA -0.116 4.407 4.527 -0.007 0.000 0.299 335 F C -0.096 175.654 175.800 -0.083 0.000 1.097 335 F CA 0.661 58.585 58.000 -0.126 0.000 1.264 335 F CB -1.828 37.103 39.000 -0.115 0.000 1.001 335 F HN 0.227 nan 8.300 nan 0.000 0.479 336 P HA -0.168 nan 4.420 nan 0.000 0.218 336 P C 1.690 178.954 177.300 -0.059 0.000 1.149 336 P CA 1.411 64.438 63.100 -0.122 0.000 0.817 336 P CB -0.235 30.985 31.700 -0.801 0.000 0.785 337 L N -1.347 119.829 121.223 -0.077 0.000 2.042 337 L HA -0.175 4.161 4.340 -0.007 0.000 0.210 337 L C 2.599 179.495 176.870 0.044 0.000 1.076 337 L CA 1.023 55.854 54.840 -0.016 0.000 0.749 337 L CB -1.155 40.904 42.059 0.001 0.000 0.893 337 L HN 0.005 nan 8.230 nan 0.000 0.432 338 L N 0.445 121.739 121.223 0.119 0.000 2.027 338 L HA -0.096 4.240 4.340 -0.007 0.000 0.206 338 L C 2.690 179.682 176.870 0.203 0.000 1.074 338 L CA 2.017 56.966 54.840 0.182 0.000 0.745 338 L CB -0.937 41.222 42.059 0.167 0.000 0.898 338 L HN 0.129 nan 8.230 nan 0.000 0.433 339 A N -1.192 121.720 122.820 0.152 0.000 1.948 339 A HA -0.251 4.065 4.320 -0.007 0.000 0.220 339 A C 2.396 180.049 177.584 0.115 0.000 1.177 339 A CA 2.243 54.390 52.037 0.184 0.000 0.636 339 A CB -1.066 18.070 19.000 0.226 0.000 0.815 339 A HN 0.575 nan 8.150 nan 0.000 0.449 340 S N -0.475 115.213 115.700 -0.020 0.000 2.402 340 S HA 0.015 4.482 4.470 -0.007 0.000 0.229 340 S C 2.256 176.498 174.600 -0.598 0.000 1.021 340 S CA 1.054 58.964 58.200 -0.484 0.000 0.974 340 S CB -0.393 62.463 63.200 -0.574 0.000 0.800 340 S HN 0.818 nan 8.310 nan 0.000 0.484 341 A N 0.324 123.034 122.820 -0.184 0.000 1.898 341 A HA -0.054 4.262 4.320 -0.007 0.000 0.216 341 A C 1.868 179.426 177.584 -0.044 0.000 1.181 341 A CA 1.222 53.218 52.037 -0.068 0.000 0.620 341 A CB -0.820 18.184 19.000 0.006 0.000 0.819 341 A HN 0.526 nan 8.150 nan 0.000 0.442 342 Y N -0.121 120.159 120.300 -0.032 0.000 2.163 342 Y HA -0.046 4.500 4.550 -0.007 0.000 0.288 342 Y C 2.951 178.458 175.900 -0.655 0.000 1.136 342 Y CA 1.013 58.952 58.100 -0.268 0.000 1.147 342 Y CB -0.529 37.892 38.460 -0.065 0.000 0.987 342 Y HN 0.326 nan 8.280 nan 0.000 0.509 343 A N 0.183 122.888 122.820 -0.191 0.000 1.873 343 A HA -0.221 4.095 4.320 -0.007 0.000 0.218 343 A C 2.155 179.656 177.584 -0.137 0.000 1.193 343 A CA 1.851 53.730 52.037 -0.264 0.000 0.629 343 A CB -1.471 17.259 19.000 -0.450 0.000 0.826 343 A HN 0.543 nan 8.150 nan 0.000 0.447 344 F N -1.106 118.703 119.950 -0.234 0.000 2.269 344 F HA -0.165 4.358 4.527 -0.007 0.000 0.301 344 F C 2.571 178.228 175.800 -0.238 0.000 1.082 344 F CA 0.954 58.853 58.000 -0.169 0.000 1.360 344 F CB -0.113 38.830 39.000 -0.094 0.000 1.041 344 F HN 0.172 nan 8.300 nan 0.000 0.512 345 R N 0.945 121.299 120.500 -0.243 0.000 2.091 345 R HA -0.152 4.184 4.340 -0.007 0.000 0.238 345 R C 1.803 177.939 176.300 -0.273 0.000 1.136 345 R CA 1.700 57.498 56.100 -0.503 0.000 0.959 345 R CB -1.047 28.618 30.300 -1.057 0.000 0.856 345 R HN 0.271 nan 8.270 nan 0.000 0.437 346 F N -0.956 118.883 119.950 -0.184 0.000 2.187 346 F HA -0.106 4.417 4.527 -0.007 0.000 0.295 346 F C 2.242 178.019 175.800 -0.039 0.000 1.091 346 F CA 0.429 58.324 58.000 -0.174 0.000 1.308 346 F CB -0.220 38.569 39.000 -0.353 0.000 1.030 346 F HN -0.177 nan 8.300 nan 0.000 0.487 347 V N 0.561 120.578 119.914 0.171 0.000 2.282 347 V HA -0.295 3.821 4.120 -0.007 0.000 0.249 347 V C 2.730 178.975 176.094 0.252 0.000 1.057 347 V CA 2.054 64.498 62.300 0.241 0.000 1.032 347 V CB -1.688 30.237 31.823 0.171 0.000 0.645 347 V HN 0.503 nan 8.190 nan 0.000 0.447 348 G N -0.750 108.114 108.800 0.107 0.000 2.503 348 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.221 348 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.221 348 G C 1.476 176.402 174.900 0.043 0.000 1.131 348 G CA 1.168 46.289 45.100 0.034 0.000 0.756 348 G HN 0.591 nan 8.290 nan 0.000 0.572 349 E N -0.823 119.431 120.200 0.089 0.000 2.031 349 E HA -0.169 4.177 4.350 -0.007 0.000 0.193 349 E C 2.067 178.757 176.600 0.150 0.000 0.994 349 E CA 1.011 57.471 56.400 0.099 0.000 0.800 349 E CB -0.300 29.478 29.700 0.131 0.000 0.752 349 E HN 0.620 nan 8.360 nan 0.000 0.447 350 W N 1.540 122.887 121.300 0.079 0.000 2.341 350 W HA -0.183 4.473 4.660 -0.006 0.000 0.283 350 W C 1.592 178.241 176.519 0.217 0.000 1.215 350 W CA 1.196 58.618 57.345 0.129 0.000 1.211 350 W CB -0.143 29.357 29.460 0.066 0.000 1.131 350 W HN 0.015 nan 8.180 nan 0.000 0.552 351 L N 0.571 121.748 121.223 -0.077 0.000 2.109 351 L HA -0.190 4.147 4.340 -0.007 0.000 0.207 351 L C 2.676 179.418 176.870 -0.212 0.000 1.086 351 L CA 1.286 55.962 54.840 -0.273 0.000 0.760 351 L CB -0.751 41.259 42.059 -0.082 0.000 0.910 351 L HN -0.124 nan 8.230 nan 0.000 0.437 352 K N -0.680 119.659 120.400 -0.102 0.000 2.074 352 K HA -0.284 4.032 4.320 -0.007 0.000 0.209 352 K C 1.884 178.454 176.600 -0.049 0.000 1.048 352 K CA 2.190 58.437 56.287 -0.068 0.000 0.926 352 K CB -0.440 32.036 32.500 -0.041 0.000 0.713 352 K HN 0.362 nan 8.250 nan 0.000 0.444 353 W N 1.882 123.042 121.300 -0.233 0.000 2.335 353 W HA -0.240 4.415 4.660 -0.007 0.000 0.311 353 W C 1.945 178.307 176.519 -0.261 0.000 1.213 353 W CA 1.220 58.432 57.345 -0.221 0.000 1.274 353 W CB -0.532 28.782 29.460 -0.244 0.000 1.148 353 W HN 0.030 nan 8.180 nan 0.000 0.498 354 L N 0.257 121.172 121.223 -0.513 0.000 2.042 354 L HA -0.199 4.137 4.340 -0.007 0.000 0.210 354 L C 2.490 179.086 176.870 -0.457 0.000 1.076 354 L CA 2.453 56.908 54.840 -0.641 0.000 0.749 354 L CB -1.589 40.077 42.059 -0.655 0.000 0.893 354 L HN 0.328 nan 8.230 nan 0.000 0.432 355 Y N -0.078 119.992 120.300 -0.382 0.000 2.097 355 Y HA -0.303 4.243 4.550 -0.007 0.000 0.282 355 Y C 2.370 178.105 175.900 -0.276 0.000 1.152 355 Y CA 2.538 60.494 58.100 -0.241 0.000 1.136 355 Y CB -0.639 37.754 38.460 -0.112 0.000 0.975 355 Y HN 0.226 nan 8.280 nan 0.000 0.498 356 T N -0.293 114.272 114.554 0.019 0.000 2.759 356 T HA -0.219 4.128 4.350 -0.007 0.000 0.269 356 T C 1.349 175.813 174.700 -0.393 0.000 1.042 356 T CA 1.627 63.652 62.100 -0.126 0.000 1.140 356 T CB -0.461 68.341 68.868 -0.108 0.000 0.864 356 T HN 0.429 nan 8.240 nan 0.000 0.455 357 D N 0.476 120.470 120.400 -0.678 0.000 2.149 357 D HA -0.036 4.600 4.640 -0.007 0.000 0.201 357 D C 2.052 178.084 176.300 -0.448 0.000 0.972 357 D CA 0.386 53.967 54.000 -0.698 0.000 0.835 357 D CB -0.226 39.864 40.800 -1.183 0.000 0.966 357 D HN 0.169 nan 8.370 nan 0.000 0.476 358 V N 0.202 119.857 119.914 -0.432 0.000 2.346 358 V HA -0.157 3.959 4.120 -0.007 0.000 0.244 358 V C 2.488 178.367 176.094 -0.358 0.000 1.037 358 V CA 2.101 64.196 62.300 -0.342 0.000 1.029 358 V CB -0.585 31.063 31.823 -0.291 0.000 0.663 358 V HN 0.409 nan 8.190 nan 0.000 0.454 359 T N -2.232 112.047 114.554 -0.459 0.000 2.962 359 T HA -0.243 4.103 4.350 -0.007 0.000 0.270 359 T C 1.710 176.245 174.700 -0.274 0.000 1.088 359 T CA 1.317 63.173 62.100 -0.407 0.000 1.127 359 T CB -0.209 68.334 68.868 -0.541 0.000 0.883 359 T HN 0.372 nan 8.240 nan 0.000 0.493 360 Q N 0.795 120.444 119.800 -0.252 0.000 2.046 360 Q HA 0.041 4.377 4.340 -0.007 0.000 0.200 360 Q C 2.681 178.567 176.000 -0.189 0.000 0.975 360 Q CA 1.336 57.026 55.803 -0.188 0.000 0.836 360 Q CB -0.025 28.607 28.738 -0.176 0.000 0.896 360 Q HN 0.473 nan 8.270 nan 0.000 0.428 361 R N -0.808 119.561 120.500 -0.219 0.000 2.062 361 R HA -0.059 4.277 4.340 -0.007 0.000 0.229 361 R C 2.585 178.712 176.300 -0.288 0.000 1.128 361 R CA 1.249 57.221 56.100 -0.214 0.000 0.960 361 R CB -1.084 29.099 30.300 -0.194 0.000 0.855 361 R HN 0.319 nan 8.270 nan 0.000 0.432 362 L N 0.863 121.893 121.223 -0.322 0.000 1.970 362 L HA -0.023 4.313 4.340 -0.007 0.000 0.212 362 L C 2.752 179.434 176.870 -0.313 0.000 1.071 362 L CA 2.544 57.149 54.840 -0.392 0.000 0.751 362 L CB -2.029 39.843 42.059 -0.313 0.000 0.889 362 L HN 0.350 nan 8.230 nan 0.000 0.432 363 A N -0.469 122.216 122.820 -0.224 0.000 1.958 363 A HA 0.140 4.457 4.320 -0.007 0.000 0.221 363 A C 2.172 179.666 177.584 -0.150 0.000 1.178 363 A CA 2.372 54.313 52.037 -0.160 0.000 0.642 363 A CB -1.049 17.872 19.000 -0.131 0.000 0.816 363 A HN 1.679 nan 8.150 nan 0.000 0.453 364 A N -1.059 121.659 122.820 -0.170 0.000 2.790 364 A HA 0.473 4.789 4.320 -0.007 0.000 0.225 364 A C 0.738 178.223 177.584 -0.165 0.000 1.904 364 A CA 0.570 52.525 52.037 -0.138 0.000 0.878 364 A CB -0.532 18.397 19.000 -0.119 0.000 1.774 364 A HN 1.265 nan 8.150 nan 0.000 0.714 365 N N 0.507 119.135 118.700 -0.120 0.000 2.851 365 N HA 0.504 5.240 4.740 -0.007 0.000 0.248 365 N C -1.196 174.264 175.510 -0.082 0.000 1.221 365 N CA -0.016 52.983 53.050 -0.085 0.000 0.847 365 N CB 0.573 39.076 38.487 0.027 0.000 1.150 365 N HN 0.606 nan 8.380 nan 0.000 0.507 366 D N 0.652 120.900 120.400 -0.252 0.000 2.548 366 D HA 0.209 4.845 4.640 -0.007 0.000 0.214 366 D C -0.917 175.229 176.300 -0.257 0.000 1.345 366 D CA -0.187 53.740 54.000 -0.121 0.000 0.945 366 D CB 0.753 41.508 40.800 -0.074 0.000 1.499 366 D HN 0.255 nan 8.370 nan 0.000 0.579 367 F N 1.427 121.369 119.950 -0.013 0.000 2.678 367 F HA 0.040 4.563 4.527 -0.007 0.000 0.305 367 F C 2.600 178.401 175.800 0.003 0.000 1.090 367 F CA -0.020 57.971 58.000 -0.014 0.000 1.272 367 F CB 0.255 39.246 39.000 -0.015 0.000 1.060 367 F HN 0.308 nan 8.300 nan 0.000 0.576 368 S N -0.815 114.990 115.700 0.174 0.000 2.382 368 S HA -0.225 4.241 4.470 -0.007 0.000 0.228 368 S C 2.103 176.773 174.600 0.117 0.000 1.027 368 S CA 1.864 60.144 58.200 0.133 0.000 0.991 368 S CB -0.987 62.277 63.200 0.108 0.000 0.823 368 S HN 0.349 nan 8.310 nan 0.000 0.469 369 T N 0.182 114.788 114.554 0.085 0.000 3.160 369 T HA 0.181 4.527 4.350 -0.007 0.000 0.257 369 T C 1.383 176.124 174.700 0.069 0.000 1.147 369 T CA 0.594 62.744 62.100 0.083 0.000 1.064 369 T CB -0.568 68.325 68.868 0.043 0.000 0.949 369 T HN 0.318 nan 8.240 nan 0.000 0.526 370 L N 1.680 122.944 121.223 0.069 0.000 2.095 370 L HA 0.264 4.600 4.340 -0.007 0.000 0.204 370 L C -0.881 176.011 176.870 0.035 0.000 1.080 370 L CA 1.347 56.214 54.840 0.045 0.000 0.759 370 L CB -0.830 41.271 42.059 0.070 0.000 0.914 370 L HN 0.142 nan 8.230 nan 0.000 0.439 371 P HA -0.177 nan 4.420 nan 0.000 0.218 371 P C 1.399 178.522 177.300 -0.294 0.000 1.149 371 P CA 1.145 64.242 63.100 -0.004 0.000 0.817 371 P CB -0.018 31.767 31.700 0.142 0.000 0.785 372 E N 0.291 120.385 120.200 -0.178 0.000 2.031 372 E HA -0.194 4.152 4.350 -0.007 0.000 0.193 372 E C 1.929 178.432 176.600 -0.162 0.000 0.994 372 E CA 1.458 57.686 56.400 -0.287 0.000 0.800 372 E CB -0.535 29.272 29.700 0.178 0.000 0.752 372 E HN 0.056 nan 8.360 nan 0.000 0.447 373 A N 0.646 123.452 122.820 -0.024 0.000 1.948 373 A HA -0.257 4.059 4.320 -0.007 0.000 0.220 373 A C 2.014 179.582 177.584 -0.026 0.000 1.177 373 A CA 2.162 54.200 52.037 0.002 0.000 0.636 373 A CB -0.982 18.011 19.000 -0.012 0.000 0.815 373 A HN 0.549 nan 8.150 nan 0.000 0.449 374 H N -0.220 118.767 119.070 -0.139 0.000 2.299 374 H HA 0.094 4.645 4.556 -0.007 0.000 0.302 374 H C 2.191 177.435 175.328 -0.139 0.000 1.078 374 H CA 2.141 58.115 56.048 -0.123 0.000 1.323 374 H CB -0.426 29.266 29.762 -0.116 0.000 1.381 374 H HN 0.353 nan 8.280 nan 0.000 0.498 375 A N 0.407 122.933 122.820 -0.489 0.000 1.845 375 A HA -0.212 4.104 4.320 -0.007 0.000 0.215 375 A C 2.917 180.388 177.584 -0.188 0.000 1.195 375 A CA 1.528 53.303 52.037 -0.435 0.000 0.616 375 A CB -1.717 16.972 19.000 -0.519 0.000 0.832 375 A HN 0.738 nan 8.150 nan 0.000 0.443 376 C N -0.120 119.132 119.300 -0.081 0.000 2.353 376 C HA -0.245 4.211 4.460 -0.007 0.000 0.272 376 C C 3.190 178.227 174.990 0.079 0.000 1.165 376 C CA 2.978 62.066 59.018 0.118 0.000 1.786 376 C CB -1.610 26.256 27.740 0.210 0.000 2.071 376 C HN 0.758 nan 8.230 nan 0.000 0.451 377 T N -0.153 114.402 114.554 0.002 0.000 2.812 377 T HA 0.057 4.403 4.350 -0.007 0.000 0.264 377 T C 2.082 176.737 174.700 -0.076 0.000 1.042 377 T CA 1.684 63.775 62.100 -0.015 0.000 1.140 377 T CB -0.841 68.013 68.868 -0.023 0.000 0.870 377 T HN 0.723 nan 8.240 nan 0.000 0.445 378 A N 2.161 124.873 122.820 -0.179 0.000 1.892 378 A HA 0.123 4.439 4.320 -0.007 0.000 0.218 378 A C 2.734 180.268 177.584 -0.085 0.000 1.188 378 A CA 1.963 53.893 52.037 -0.177 0.000 0.631 378 A CB -1.679 17.135 19.000 -0.311 0.000 0.822 378 A HN 0.606 nan 8.150 nan 0.000 0.447 379 G N -0.534 108.243 108.800 -0.039 0.000 2.408 379 G HA2 -0.090 3.866 3.960 -0.007 0.000 0.217 379 G HA3 -0.090 3.866 3.960 -0.007 0.000 0.217 379 G C 1.555 176.459 174.900 0.006 0.000 1.150 379 G CA 0.989 46.103 45.100 0.024 0.000 0.776 379 G HN 0.441 nan 8.290 nan 0.000 0.542 380 L N 0.134 121.358 121.223 0.002 0.000 2.056 380 L HA -0.023 4.313 4.340 -0.007 0.000 0.207 380 L C 2.835 179.642 176.870 -0.105 0.000 1.078 380 L CA 1.135 55.949 54.840 -0.044 0.000 0.749 380 L CB -0.388 41.672 42.059 0.003 0.000 0.901 380 L HN 0.084 nan 8.230 nan 0.000 0.433 381 K N 0.175 120.521 120.400 -0.088 0.000 2.074 381 K HA -0.239 4.077 4.320 -0.007 0.000 0.209 381 K C 2.285 178.817 176.600 -0.114 0.000 1.048 381 K CA 2.127 58.347 56.287 -0.111 0.000 0.926 381 K CB -0.282 32.154 32.500 -0.105 0.000 0.713 381 K HN 0.174 nan 8.250 nan 0.000 0.444 382 S N 0.357 116.007 115.700 -0.082 0.000 2.387 382 S HA -0.093 4.373 4.470 -0.007 0.000 0.226 382 S C 1.956 176.530 174.600 -0.043 0.000 1.026 382 S CA 0.951 59.117 58.200 -0.057 0.000 0.972 382 S CB -0.117 63.068 63.200 -0.024 0.000 0.814 382 S HN 0.347 nan 8.310 nan 0.000 0.477 383 L N 1.388 122.573 121.223 -0.062 0.000 2.049 383 L HA 0.013 4.349 4.340 -0.007 0.000 0.203 383 L C 2.723 179.512 176.870 -0.135 0.000 1.074 383 L CA 2.364 57.179 54.840 -0.041 0.000 0.749 383 L CB -1.080 40.963 42.059 -0.028 0.000 0.907 383 L HN 0.511 nan 8.230 nan 0.000 0.439 384 T N -4.019 110.305 114.554 -0.384 0.000 2.821 384 T HA -0.186 4.160 4.350 -0.007 0.000 0.267 384 T C 1.862 176.474 174.700 -0.146 0.000 1.046 384 T CA 1.626 63.281 62.100 -0.742 0.000 1.139 384 T CB -1.333 66.995 68.868 -0.899 0.000 0.871 384 T HN 0.560 nan 8.240 nan 0.000 0.454 385 T N 0.134 114.662 114.554 -0.043 0.000 2.821 385 T HA -0.043 4.303 4.350 -0.007 0.000 0.267 385 T C 2.302 177.106 174.700 0.173 0.000 1.046 385 T CA 1.391 63.563 62.100 0.120 0.000 1.139 385 T CB -0.956 67.887 68.868 -0.042 0.000 0.871 385 T HN 0.364 nan 8.240 nan 0.000 0.454 386 S N 1.794 117.556 115.700 0.103 0.000 2.368 386 S HA 0.115 4.581 4.470 -0.007 0.000 0.225 386 S C 2.593 177.325 174.600 0.219 0.000 1.030 386 S CA 1.049 59.336 58.200 0.145 0.000 0.999 386 S CB -0.806 62.465 63.200 0.119 0.000 0.844 386 S HN 0.787 nan 8.310 nan 0.000 0.459 387 A N 1.081 124.062 122.820 0.269 0.000 1.929 387 A HA -0.056 4.261 4.320 -0.007 0.000 0.216 387 A C 2.299 180.081 177.584 0.330 0.000 1.176 387 A CA 1.810 54.065 52.037 0.363 0.000 0.628 387 A CB -1.112 18.239 19.000 0.586 0.000 0.816 387 A HN 0.474 nan 8.150 nan 0.000 0.444 388 T N 0.338 115.089 114.554 0.328 0.000 2.737 388 T HA 0.026 4.372 4.350 -0.007 0.000 0.265 388 T C 2.256 177.040 174.700 0.140 0.000 1.038 388 T CA 1.452 63.654 62.100 0.169 0.000 1.144 388 T CB -0.446 68.435 68.868 0.023 0.000 0.866 388 T HN 0.561 nan 8.240 nan 0.000 0.434 389 A N 1.974 124.991 122.820 0.327 0.000 1.933 389 A HA -0.165 4.151 4.320 -0.007 0.000 0.218 389 A C 2.091 179.887 177.584 0.353 0.000 1.175 389 A CA 1.718 53.969 52.037 0.357 0.000 0.628 389 A CB -0.613 18.562 19.000 0.291 0.000 0.814 389 A HN 0.337 nan 8.150 nan 0.000 0.444 390 D N -0.338 120.229 120.400 0.279 0.000 2.117 390 D HA -0.069 4.567 4.640 -0.007 0.000 0.198 390 D C 2.098 178.510 176.300 0.188 0.000 0.982 390 D CA 1.493 55.637 54.000 0.240 0.000 0.828 390 D CB -0.741 40.184 40.800 0.210 0.000 0.967 390 D HN 0.428 nan 8.370 nan 0.000 0.464 391 G N 0.474 109.372 108.800 0.163 0.000 2.448 391 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.219 391 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.219 391 G C 1.757 176.715 174.900 0.096 0.000 1.127 391 G CA 0.193 45.356 45.100 0.104 0.000 0.766 391 G HN 0.262 nan 8.290 nan 0.000 0.552 392 I N 0.065 120.720 120.570 0.142 0.000 2.333 392 I HA -0.043 4.123 4.170 -0.007 0.000 0.246 392 I C 2.616 178.810 176.117 0.128 0.000 1.106 392 I CA 1.060 62.449 61.300 0.148 0.000 1.411 392 I CB -0.041 38.091 38.000 0.219 0.000 1.082 392 I HN 0.098 nan 8.210 nan 0.000 0.420 393 E N 1.359 121.638 120.200 0.131 0.000 2.110 393 E HA -0.274 4.072 4.350 -0.007 0.000 0.193 393 E C 1.902 178.482 176.600 -0.032 0.000 0.988 393 E CA 1.439 57.770 56.400 -0.115 0.000 0.804 393 E CB -0.074 29.508 29.700 -0.196 0.000 0.745 393 E HN 0.306 nan 8.360 nan 0.000 0.458 394 E N -0.603 119.615 120.200 0.032 0.000 2.153 394 E HA -0.109 4.237 4.350 -0.007 0.000 0.194 394 E C 1.924 178.536 176.600 0.021 0.000 0.988 394 E CA 1.228 57.643 56.400 0.026 0.000 0.811 394 E CB -0.609 29.114 29.700 0.038 0.000 0.746 394 E HN 0.350 nan 8.360 nan 0.000 0.466 395 C N 0.092 119.410 119.300 0.030 0.000 2.440 395 C HA 0.022 4.478 4.460 -0.007 0.000 0.278 395 C C 2.639 177.647 174.990 0.030 0.000 1.295 395 C CA 0.851 59.891 59.018 0.036 0.000 1.738 395 C CB -0.873 26.893 27.740 0.044 0.000 1.987 395 C HN 0.457 nan 8.230 nan 0.000 0.492 396 R N 1.163 121.667 120.500 0.007 0.000 2.081 396 R HA -0.124 4.212 4.340 -0.007 0.000 0.235 396 R C 2.165 178.475 176.300 0.017 0.000 1.131 396 R CA 1.403 57.503 56.100 -0.001 0.000 0.960 396 R CB -0.188 30.090 30.300 -0.037 0.000 0.856 396 R HN 0.514 nan 8.270 nan 0.000 0.436 397 K N 0.392 120.798 120.400 0.009 0.000 2.097 397 K HA -0.104 4.212 4.320 -0.007 0.000 0.206 397 K C 2.072 178.698 176.600 0.043 0.000 1.049 397 K CA 1.136 57.435 56.287 0.020 0.000 0.933 397 K CB -0.129 32.376 32.500 0.008 0.000 0.717 397 K HN 0.227 nan 8.250 nan 0.000 0.442 398 L N 0.386 121.639 121.223 0.050 0.000 2.261 398 L HA -0.238 4.098 4.340 -0.007 0.000 0.216 398 L C 1.847 178.812 176.870 0.157 0.000 1.114 398 L CA 0.669 55.556 54.840 0.078 0.000 0.777 398 L CB -0.361 41.736 42.059 0.063 0.000 0.910 398 L HN 0.308 nan 8.230 nan 0.000 0.440 399 C N -0.153 119.236 119.300 0.148 0.000 2.697 399 C HA 0.418 4.874 4.460 -0.007 0.000 0.267 399 C C 1.541 176.643 174.990 0.185 0.000 1.278 399 C CA -0.069 59.073 59.018 0.206 0.000 1.708 399 C CB -1.549 26.155 27.740 -0.059 0.000 1.860 399 C HN 0.757 nan 8.230 nan 0.000 0.589 400 G N 0.993 109.865 108.800 0.121 0.000 2.645 400 G HA2 -0.049 3.908 3.960 -0.007 0.000 0.246 400 G HA3 -0.049 3.908 3.960 -0.007 0.000 0.246 400 G C 0.870 175.773 174.900 0.004 0.000 1.322 400 G CA -0.077 45.062 45.100 0.065 0.000 0.898 400 G HN 0.618 nan 8.290 nan 0.000 0.573 401 G N -1.547 107.206 108.800 -0.078 0.000 2.505 401 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.220 401 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.220 401 G C 1.411 176.309 174.900 -0.004 0.000 1.145 401 G CA 2.031 47.076 45.100 -0.091 0.000 0.761 401 G HN 0.918 nan 8.290 nan 0.000 0.571 402 H N 0.590 119.699 119.070 0.065 0.000 2.489 402 H HA -0.046 4.506 4.556 -0.006 0.000 0.293 402 H C 2.774 178.070 175.328 -0.055 0.000 1.066 402 H CA 0.859 56.908 56.048 0.002 0.000 1.305 402 H CB -0.810 28.934 29.762 -0.029 0.000 1.386 402 H HN 0.383 nan 8.280 nan 0.000 0.551 403 G N -0.493 108.333 108.800 0.042 0.000 2.509 403 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.218 403 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.218 403 G C 1.455 176.407 174.900 0.088 0.000 1.124 403 G CA 0.163 45.272 45.100 0.016 0.000 0.776 403 G HN 0.418 nan 8.290 nan 0.000 0.547 404 Y N 0.487 120.781 120.300 -0.009 0.000 2.561 404 Y HA 0.328 4.875 4.550 -0.007 0.000 0.291 404 Y C 1.108 177.010 175.900 0.003 0.000 1.141 404 Y CA -0.470 57.627 58.100 -0.004 0.000 1.303 404 Y CB 0.024 38.485 38.460 0.002 0.000 1.015 404 Y HN -0.045 nan 8.280 nan 0.000 0.547 405 L N -0.543 120.693 121.223 0.021 0.000 2.349 405 L HA -0.002 4.334 4.340 -0.007 0.000 0.275 405 L C 1.413 178.228 176.870 -0.093 0.000 1.115 405 L CA -0.574 54.236 54.840 -0.050 0.000 0.820 405 L CB 0.812 42.869 42.059 -0.003 0.000 1.135 405 L HN 0.181 nan 8.230 nan 0.000 0.445 406 C N 0.355 119.586 119.300 -0.116 0.000 2.396 406 C HA -0.187 4.269 4.460 -0.007 0.000 0.277 406 C C 2.654 177.601 174.990 -0.072 0.000 1.231 406 C CA 1.451 60.414 59.018 -0.093 0.000 1.775 406 C CB -0.929 26.764 27.740 -0.079 0.000 2.036 406 C HN 0.991 nan 8.230 nan 0.000 0.484 407 S N 0.699 116.360 115.700 -0.066 0.000 2.650 407 S HA -0.019 4.447 4.470 -0.007 0.000 0.219 407 S C 1.465 176.027 174.600 -0.063 0.000 0.960 407 S CA 0.925 59.090 58.200 -0.059 0.000 0.925 407 S CB -0.452 62.716 63.200 -0.054 0.000 0.775 407 S HN 0.765 nan 8.310 nan 0.000 0.525 408 S N -0.002 115.657 115.700 -0.069 0.000 2.496 408 S HA 0.392 4.858 4.470 -0.007 0.000 0.224 408 S C 1.805 176.362 174.600 -0.071 0.000 0.996 408 S CA 0.617 58.767 58.200 -0.082 0.000 0.927 408 S CB -0.697 62.448 63.200 -0.092 0.000 0.774 408 S HN 1.395 nan 8.310 nan 0.000 0.524 409 G N 1.188 109.948 108.800 -0.068 0.000 2.268 409 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.240 409 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.240 409 G C 0.681 175.544 174.900 -0.062 0.000 1.010 409 G CA 0.389 45.445 45.100 -0.073 0.000 0.618 409 G HN 0.489 nan 8.290 nan 0.000 0.516 410 L N 0.972 122.167 121.223 -0.047 0.000 2.068 410 L HA 0.081 4.417 4.340 -0.007 0.000 0.204 410 L C 0.321 177.192 176.870 0.003 0.000 1.076 410 L CA 1.521 56.349 54.840 -0.020 0.000 0.753 410 L CB -1.002 41.046 42.059 -0.018 0.000 0.910 410 L HN 0.169 nan 8.230 nan 0.000 0.439 411 P HA -0.235 nan 4.420 nan 0.000 0.215 411 P C 1.360 178.660 177.300 -0.002 0.000 1.157 411 P CA 1.493 64.581 63.100 -0.021 0.000 0.874 411 P CB 0.102 31.756 31.700 -0.076 0.000 0.790 412 E N -0.798 119.387 120.200 -0.025 0.000 2.031 412 E HA -0.191 4.155 4.350 -0.007 0.000 0.193 412 E C 1.935 178.525 176.600 -0.016 0.000 0.994 412 E CA 0.745 57.128 56.400 -0.029 0.000 0.800 412 E CB -0.673 29.001 29.700 -0.043 0.000 0.752 412 E HN -0.054 nan 8.360 nan 0.000 0.447 413 L N 0.515 121.729 121.223 -0.014 0.000 2.089 413 L HA -0.210 4.126 4.340 -0.007 0.000 0.213 413 L C 2.084 178.994 176.870 0.068 0.000 1.079 413 L CA 1.811 56.650 54.840 -0.002 0.000 0.758 413 L CB -0.667 41.374 42.059 -0.030 0.000 0.891 413 L HN 0.272 nan 8.230 nan 0.000 0.433 414 F N -0.178 119.733 119.950 -0.065 0.000 2.098 414 F HA -0.077 4.446 4.527 -0.007 0.000 0.294 414 F C 2.336 178.047 175.800 -0.148 0.000 1.107 414 F CA 1.504 59.468 58.000 -0.061 0.000 1.234 414 F CB -0.697 38.247 39.000 -0.093 0.000 1.002 414 F HN 0.094 nan 8.300 nan 0.000 0.472 415 A N -0.307 122.358 122.820 -0.258 0.000 1.940 415 A HA -0.183 4.133 4.320 -0.007 0.000 0.219 415 A C 2.300 179.747 177.584 -0.229 0.000 1.176 415 A CA 1.950 53.670 52.037 -0.528 0.000 0.631 415 A CB -1.503 17.216 19.000 -0.469 0.000 0.814 415 A HN 0.436 nan 8.150 nan 0.000 0.446 416 V N -1.917 117.966 119.914 -0.052 0.000 2.951 416 V HA -0.069 4.047 4.120 -0.007 0.000 0.255 416 V C 1.995 178.157 176.094 0.114 0.000 1.088 416 V CA 1.827 64.200 62.300 0.122 0.000 1.109 416 V CB -0.536 31.362 31.823 0.125 0.000 0.724 416 V HN 0.634 nan 8.190 nan 0.000 0.471 417 Y N -0.073 120.170 120.300 -0.094 0.000 2.286 417 Y HA 0.027 4.573 4.550 -0.007 0.000 0.293 417 Y C 2.359 178.173 175.900 -0.143 0.000 1.124 417 Y CA 1.996 60.048 58.100 -0.080 0.000 1.178 417 Y CB -0.128 38.275 38.460 -0.096 0.000 1.010 417 Y HN 0.065 nan 8.280 nan 0.000 0.536 418 V N 2.038 121.717 119.914 -0.392 0.000 2.594 418 V HA -0.147 3.969 4.120 -0.007 0.000 0.253 418 V C -0.847 175.004 176.094 -0.404 0.000 1.069 418 V CA 1.759 63.774 62.300 -0.475 0.000 1.082 418 V CB -1.221 30.221 31.823 -0.636 0.000 0.680 418 V HN 0.325 nan 8.190 nan 0.000 0.469 419 P HA -0.138 nan 4.420 nan 0.000 0.221 419 P C 1.593 178.703 177.300 -0.317 0.000 1.145 419 P CA 1.662 64.606 63.100 -0.260 0.000 0.795 419 P CB -0.274 31.261 31.700 -0.275 0.000 0.775 420 A N -0.612 121.884 122.820 -0.540 0.000 2.042 420 A HA -0.260 4.056 4.320 -0.007 0.000 0.222 420 A C 2.225 179.361 177.584 -0.747 0.000 1.167 420 A CA 1.806 53.290 52.037 -0.921 0.000 0.649 420 A CB -1.867 16.541 19.000 -0.987 0.000 0.809 420 A HN 0.282 nan 8.150 nan 0.000 0.457 421 C N -1.893 117.122 119.300 -0.475 0.000 2.491 421 C HA 0.123 4.579 4.460 -0.007 0.000 0.277 421 C C 2.577 177.411 174.990 -0.259 0.000 1.455 421 C CA 1.357 60.202 59.018 -0.289 0.000 1.758 421 C CB -1.200 26.443 27.740 -0.161 0.000 1.745 421 C HN 0.749 nan 8.230 nan 0.000 0.558 422 T N -1.396 112.966 114.554 -0.320 0.000 2.980 422 T HA 0.188 4.534 4.350 -0.007 0.000 0.252 422 T C 0.305 174.892 174.700 -0.189 0.000 0.962 422 T CA -0.135 61.836 62.100 -0.215 0.000 0.932 422 T CB -0.009 68.751 68.868 -0.180 0.000 1.188 422 T HN 0.481 nan 8.240 nan 0.000 0.500 423 Y N 1.101 121.283 120.300 -0.198 0.000 2.392 423 Y HA 0.700 5.246 4.550 -0.006 0.000 0.323 423 Y C 0.048 175.885 175.900 -0.105 0.000 1.291 423 Y CA -1.500 56.507 58.100 -0.156 0.000 1.345 423 Y CB 0.238 38.593 38.460 -0.175 0.000 1.320 423 Y HN -0.087 nan 8.280 nan 0.000 0.518 424 E N 1.333 121.642 120.200 0.182 0.000 2.012 424 E HA -0.104 4.242 4.350 -0.007 0.000 0.171 424 E C 0.339 176.920 176.600 -0.031 0.000 1.512 424 E CA 1.955 58.396 56.400 0.067 0.000 0.577 424 E CB -1.607 28.146 29.700 0.088 0.000 1.034 424 E HN 1.417 nan 8.360 nan 0.000 0.293 425 G N 2.201 110.991 108.800 -0.017 0.000 3.399 425 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.685 425 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.685 425 G C -0.328 174.526 174.900 -0.076 0.000 0.952 425 G CA -0.194 44.886 45.100 -0.033 0.000 0.793 425 G HN 0.525 nan 8.290 nan 0.000 0.492 426 D N 2.232 122.602 120.400 -0.051 0.000 2.493 426 D HA 0.018 4.654 4.640 -0.007 0.000 0.240 426 D C 1.569 177.840 176.300 -0.048 0.000 1.142 426 D CA -0.109 53.856 54.000 -0.057 0.000 0.872 426 D CB 0.512 41.296 40.800 -0.026 0.000 1.173 426 D HN 0.292 nan 8.370 nan 0.000 0.467 427 N N 2.886 121.550 118.700 -0.059 0.000 2.061 427 N HA -0.160 4.576 4.740 -0.007 0.000 0.193 427 N C 1.734 177.241 175.510 -0.004 0.000 1.030 427 N CA 0.845 53.872 53.050 -0.038 0.000 0.856 427 N CB -0.257 38.209 38.487 -0.033 0.000 1.023 427 N HN 0.291 nan 8.380 nan 0.000 0.424 428 V N 0.415 120.333 119.914 0.007 0.000 2.323 428 V HA -0.122 3.994 4.120 -0.007 0.000 0.244 428 V C 2.356 178.470 176.094 0.032 0.000 1.041 428 V CA 0.902 63.217 62.300 0.025 0.000 1.025 428 V CB -0.402 31.438 31.823 0.028 0.000 0.656 428 V HN 0.061 nan 8.190 nan 0.000 0.451 429 V N 0.048 119.977 119.914 0.025 0.000 2.324 429 V HA -0.319 3.797 4.120 -0.007 0.000 0.250 429 V C 2.311 178.428 176.094 0.039 0.000 1.060 429 V CA 2.186 64.507 62.300 0.035 0.000 1.042 429 V CB -0.596 31.243 31.823 0.027 0.000 0.650 429 V HN 0.460 nan 8.190 nan 0.000 0.450 430 L N -0.947 120.287 121.223 0.017 0.000 2.141 430 L HA -0.203 4.133 4.340 -0.007 0.000 0.209 430 L C 2.507 179.390 176.870 0.022 0.000 1.094 430 L CA 1.430 56.273 54.840 0.006 0.000 0.763 430 L CB -0.379 41.663 42.059 -0.028 0.000 0.908 430 L HN 0.331 nan 8.230 nan 0.000 0.437 431 Q N -0.369 119.452 119.800 0.037 0.000 2.389 431 Q HA -0.000 4.336 4.340 -0.007 0.000 0.204 431 Q C 2.100 178.151 176.000 0.086 0.000 0.944 431 Q CA 0.562 56.399 55.803 0.057 0.000 0.908 431 Q CB 0.178 28.947 28.738 0.052 0.000 1.002 431 Q HN 0.453 nan 8.270 nan 0.000 0.493 432 L N -0.265 121.017 121.223 0.097 0.000 2.217 432 L HA -0.159 4.177 4.340 -0.007 0.000 0.211 432 L C 2.001 178.984 176.870 0.188 0.000 1.107 432 L CA 0.987 55.923 54.840 0.160 0.000 0.783 432 L CB -0.136 42.021 42.059 0.163 0.000 0.919 432 L HN 0.310 nan 8.230 nan 0.000 0.442 433 Q N -0.831 119.047 119.800 0.130 0.000 2.123 433 Q HA -0.141 4.195 4.340 -0.007 0.000 0.199 433 Q C 2.339 178.435 176.000 0.160 0.000 0.966 433 Q CA 1.138 57.025 55.803 0.140 0.000 0.845 433 Q CB -0.074 28.738 28.738 0.124 0.000 0.907 433 Q HN 0.331 nan 8.270 nan 0.000 0.439 434 V N 1.309 121.295 119.914 0.121 0.000 2.287 434 V HA -0.319 3.798 4.120 -0.007 0.000 0.248 434 V C 2.354 178.568 176.094 0.201 0.000 1.053 434 V CA 1.890 64.283 62.300 0.155 0.000 1.027 434 V CB -1.089 30.811 31.823 0.128 0.000 0.646 434 V HN 0.412 nan 8.190 nan 0.000 0.447 435 A N 0.005 122.930 122.820 0.174 0.000 1.892 435 A HA -0.280 4.036 4.320 -0.007 0.000 0.218 435 A C 2.373 180.121 177.584 0.272 0.000 1.188 435 A CA 2.111 54.249 52.037 0.168 0.000 0.631 435 A CB -0.580 18.498 19.000 0.129 0.000 0.822 435 A HN 0.509 nan 8.150 nan 0.000 0.447 436 R N -2.040 118.687 120.500 0.377 0.000 2.105 436 R HA -0.167 4.169 4.340 -0.007 0.000 0.239 436 R C 2.029 178.464 176.300 0.224 0.000 1.135 436 R CA 1.720 58.008 56.100 0.313 0.000 0.967 436 R CB -0.568 29.803 30.300 0.119 0.000 0.861 436 R HN 0.675 nan 8.270 nan 0.000 0.442 437 F N 1.453 121.447 119.950 0.073 0.000 2.206 437 F HA -0.040 4.483 4.527 -0.006 0.000 0.298 437 F C 1.873 177.669 175.800 -0.005 0.000 1.090 437 F CA 0.991 59.012 58.000 0.036 0.000 1.323 437 F CB -0.232 38.791 39.000 0.037 0.000 1.028 437 F HN -0.139 nan 8.300 nan 0.000 0.492 438 L N -0.317 120.781 121.223 -0.208 0.000 1.976 438 L HA -0.264 4.073 4.340 -0.007 0.000 0.209 438 L C 2.577 179.317 176.870 -0.217 0.000 1.071 438 L CA 1.247 55.894 54.840 -0.321 0.000 0.746 438 L CB -0.809 41.158 42.059 -0.153 0.000 0.890 438 L HN 0.137 nan 8.230 nan 0.000 0.432 439 M N -0.156 119.405 119.600 -0.064 0.000 2.195 439 M HA -0.265 4.211 4.480 -0.007 0.000 0.260 439 M C 2.179 178.453 176.300 -0.043 0.000 1.066 439 M CA 1.667 56.958 55.300 -0.015 0.000 1.089 439 M CB -1.137 31.531 32.600 0.113 0.000 1.377 439 M HN 0.237 nan 8.290 nan 0.000 0.411 440 K N -0.399 119.955 120.400 -0.076 0.000 2.062 440 K HA -0.085 4.231 4.320 -0.007 0.000 0.205 440 K C 1.897 178.400 176.600 -0.161 0.000 1.051 440 K CA 1.465 57.703 56.287 -0.081 0.000 0.941 440 K CB 0.126 32.606 32.500 -0.034 0.000 0.719 440 K HN 0.229 nan 8.250 nan 0.000 0.440 441 T N 1.491 115.854 114.554 -0.317 0.000 2.777 441 T HA -0.080 4.266 4.350 -0.007 0.000 0.266 441 T C 1.758 176.333 174.700 -0.209 0.000 1.040 441 T CA 1.226 63.121 62.100 -0.340 0.000 1.141 441 T CB -0.123 68.395 68.868 -0.583 0.000 0.868 441 T HN 0.117 nan 8.240 nan 0.000 0.444 442 I N 1.687 122.148 120.570 -0.181 0.000 2.034 442 I HA -0.227 3.939 4.170 -0.007 0.000 0.228 442 I C 2.693 178.764 176.117 -0.077 0.000 1.041 442 I CA 1.652 62.883 61.300 -0.114 0.000 1.321 442 I CB -0.625 37.322 38.000 -0.088 0.000 1.062 442 I HN 0.260 nan 8.210 nan 0.000 0.389 443 S N 0.026 115.692 115.700 -0.056 0.000 2.547 443 S HA -0.269 4.197 4.470 -0.007 0.000 0.255 443 S C 1.696 176.279 174.600 -0.028 0.000 0.977 443 S CA 1.537 59.720 58.200 -0.029 0.000 0.960 443 S CB -0.562 62.632 63.200 -0.010 0.000 0.746 443 S HN 0.541 nan 8.310 nan 0.000 0.532 444 Q N -0.430 119.343 119.800 -0.044 0.000 2.378 444 Q HA 0.357 4.693 4.340 -0.007 0.000 0.216 444 Q C 1.896 177.878 176.000 -0.030 0.000 0.892 444 Q CA 0.127 55.910 55.803 -0.033 0.000 0.931 444 Q CB -0.029 28.686 28.738 -0.039 0.000 1.086 444 Q HN 0.552 nan 8.270 nan 0.000 0.528 445 L N -0.193 121.005 121.223 -0.041 0.000 2.081 445 L HA -0.158 4.178 4.340 -0.007 0.000 0.212 445 L C 2.153 179.013 176.870 -0.017 0.000 1.080 445 L CA 1.300 56.120 54.840 -0.034 0.000 0.754 445 L CB -0.691 41.342 42.059 -0.043 0.000 0.893 445 L HN 0.331 nan 8.230 nan 0.000 0.433 446 G N -0.679 108.113 108.800 -0.014 0.000 2.615 446 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.213 446 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.213 446 G C 1.542 176.441 174.900 -0.002 0.000 1.135 446 G CA 1.174 46.271 45.100 -0.006 0.000 0.772 446 G HN 0.515 nan 8.290 nan 0.000 0.542 447 T N -3.091 111.461 114.554 -0.003 0.000 2.671 447 T HA 0.396 4.742 4.350 -0.007 0.000 0.250 447 T C 1.926 176.629 174.700 0.004 0.000 1.068 447 T CA 1.828 63.929 62.100 0.001 0.000 1.177 447 T CB -0.072 68.797 68.868 0.002 0.000 0.876 447 T HN 0.873 nan 8.240 nan 0.000 0.405 448 G N 0.614 109.417 108.800 0.004 0.000 3.859 448 G HA2 0.012 3.968 3.960 -0.007 0.000 0.198 448 G HA3 0.012 3.968 3.960 -0.007 0.000 0.198 448 G C 0.236 175.142 174.900 0.010 0.000 0.972 448 G CA -0.014 45.090 45.100 0.008 0.000 0.882 448 G HN 0.610 nan 8.290 nan 0.000 0.364 449 K N 3.077 123.484 120.400 0.012 0.000 2.199 449 K HA 0.557 4.873 4.320 -0.007 0.000 0.226 449 K C 0.909 177.519 176.600 0.017 0.000 1.237 449 K CA 0.777 57.075 56.287 0.018 0.000 1.170 449 K CB -0.983 31.530 32.500 0.022 0.000 1.418 449 K HN 0.677 nan 8.250 nan 0.000 0.255 450 K N 2.572 122.981 120.400 0.016 0.000 2.604 450 K HA -0.019 4.297 4.320 -0.007 0.000 0.278 450 K C -2.145 174.469 176.600 0.023 0.000 0.975 450 K CA 0.107 56.403 56.287 0.014 0.000 1.066 450 K CB -1.252 31.260 32.500 0.019 0.000 0.840 450 K HN 0.527 nan 8.250 nan 0.000 0.491 451 P HA 0.646 nan 4.420 nan 0.000 0.280 451 P C -0.538 176.804 177.300 0.070 0.000 1.272 451 P CA -0.526 62.594 63.100 0.033 0.000 0.819 451 P CB 1.304 32.994 31.700 -0.017 0.000 1.122 452 V N -4.841 115.143 119.914 0.117 0.000 3.167 452 V HA 0.896 5.012 4.120 -0.007 0.000 0.310 452 V C 0.501 176.721 176.094 0.209 0.000 1.207 452 V CA 0.005 62.394 62.300 0.150 0.000 1.059 452 V CB 0.754 32.664 31.823 0.144 0.000 1.079 452 V HN 0.977 nan 8.190 nan 0.000 0.446 453 G N 1.880 110.816 108.800 0.226 0.000 2.596 453 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.295 453 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.295 453 G C 0.986 176.048 174.900 0.269 0.000 1.240 453 G CA 1.434 46.703 45.100 0.281 0.000 0.985 453 G HN 2.533 nan 8.290 nan 0.000 0.555 454 T N -0.986 113.760 114.554 0.319 0.000 3.308 454 T HA 0.278 4.625 4.350 -0.007 0.000 0.255 454 T C 1.542 176.563 174.700 0.535 0.000 1.162 454 T CA 2.041 64.336 62.100 0.325 0.000 1.031 454 T CB -0.361 68.678 68.868 0.284 0.000 0.973 454 T HN 1.894 nan 8.240 nan 0.000 0.544 455 V N -2.100 118.053 119.914 0.398 0.000 3.276 455 V HA 0.344 4.460 4.120 -0.007 0.000 0.319 455 V C 1.945 178.055 176.094 0.026 0.000 1.476 455 V CA 0.061 62.478 62.300 0.195 0.000 1.097 455 V CB -0.409 31.452 31.823 0.062 0.000 0.988 455 V HN 0.432 nan 8.190 nan 0.000 0.473 456 S N 0.985 116.778 115.700 0.154 0.000 2.447 456 S HA -0.232 4.234 4.470 -0.007 0.000 0.233 456 S C 1.806 176.469 174.600 0.105 0.000 1.006 456 S CA 1.449 59.710 58.200 0.102 0.000 0.957 456 S CB -1.108 62.163 63.200 0.119 0.000 0.773 456 S HN 0.969 nan 8.310 nan 0.000 0.507 457 Y N 0.333 120.672 120.300 0.065 0.000 2.569 457 Y HA 0.234 4.780 4.550 -0.007 0.000 0.293 457 Y C 1.848 177.780 175.900 0.053 0.000 1.144 457 Y CA 0.516 58.648 58.100 0.054 0.000 1.321 457 Y CB -0.608 37.888 38.460 0.059 0.000 0.982 457 Y HN 0.197 nan 8.280 nan 0.000 0.558 458 M N 0.495 119.878 119.600 -0.361 0.000 2.428 458 M HA 0.234 4.710 4.480 -0.007 0.000 0.239 458 M C 2.132 178.362 176.300 -0.117 0.000 1.121 458 M CA 0.609 55.730 55.300 -0.299 0.000 1.019 458 M CB 0.314 32.652 32.600 -0.437 0.000 1.485 458 M HN 0.474 nan 8.290 nan 0.000 0.484 459 G N 0.849 109.615 108.800 -0.057 0.000 2.498 459 G HA2 -0.147 3.809 3.960 -0.007 0.000 0.219 459 G HA3 -0.147 3.809 3.960 -0.007 0.000 0.219 459 G C 1.086 175.993 174.900 0.011 0.000 1.119 459 G CA 0.387 45.480 45.100 -0.012 0.000 0.766 459 G HN 0.416 nan 8.290 nan 0.000 0.552 460 R N -0.376 120.141 120.500 0.028 0.000 2.816 460 R HA 0.435 4.771 4.340 -0.007 0.000 0.382 460 R C 1.856 178.213 176.300 0.095 0.000 1.140 460 R CA 0.174 56.312 56.100 0.063 0.000 1.050 460 R CB -0.114 30.223 30.300 0.061 0.000 1.396 460 R HN 0.183 nan 8.270 nan 0.000 0.583 461 I N 1.120 121.721 120.570 0.052 0.000 2.099 461 I HA -0.244 3.922 4.170 -0.007 0.000 0.239 461 I C 2.555 178.720 176.117 0.080 0.000 1.066 461 I CA 2.591 63.925 61.300 0.056 0.000 1.324 461 I CB -1.488 36.517 38.000 0.009 0.000 1.037 461 I HN 0.536 nan 8.210 nan 0.000 0.401 462 E N 0.268 120.507 120.200 0.065 0.000 2.149 462 E HA -0.433 3.913 4.350 -0.007 0.000 0.215 462 E C 2.207 178.860 176.600 0.090 0.000 1.055 462 E CA 2.346 58.785 56.400 0.065 0.000 0.870 462 E CB -1.772 27.962 29.700 0.058 0.000 0.764 462 E HN 0.977 nan 8.360 nan 0.000 0.463 463 H N 0.271 119.365 119.070 0.041 0.000 2.293 463 H HA 0.048 4.601 4.556 -0.006 0.000 0.300 463 H C 2.317 177.685 175.328 0.066 0.000 1.082 463 H CA 1.768 57.847 56.048 0.052 0.000 1.308 463 H CB -0.248 29.546 29.762 0.053 0.000 1.375 463 H HN 0.382 nan 8.280 nan 0.000 0.495 464 L N 0.120 121.497 121.223 0.256 0.000 2.465 464 L HA -0.106 4.230 4.340 -0.007 0.000 0.224 464 L C 2.463 179.386 176.870 0.088 0.000 1.145 464 L CA 0.208 55.162 54.840 0.190 0.000 0.834 464 L CB -0.227 41.955 42.059 0.205 0.000 0.944 464 L HN 0.203 nan 8.230 nan 0.000 0.451 465 M N 0.071 119.707 119.600 0.060 0.000 2.419 465 M HA -0.118 4.359 4.480 -0.007 0.000 0.264 465 M C 1.906 178.219 176.300 0.023 0.000 1.082 465 M CA 1.484 56.807 55.300 0.038 0.000 1.119 465 M CB -0.095 32.523 32.600 0.030 0.000 1.398 465 M HN 0.357 nan 8.290 nan 0.000 0.453 466 Q N -1.543 118.249 119.800 -0.013 0.000 2.280 466 Q HA 0.221 4.557 4.340 -0.007 0.000 0.244 466 Q C 0.770 176.740 176.000 -0.051 0.000 0.847 466 Q CA 0.122 55.904 55.803 -0.034 0.000 0.945 466 Q CB -1.114 27.591 28.738 -0.055 0.000 1.115 466 Q HN 0.491 nan 8.270 nan 0.000 0.513 467 C N 2.188 121.436 119.300 -0.088 0.000 2.700 467 C HA 0.763 5.219 4.460 -0.007 0.000 0.397 467 C C 0.238 175.307 174.990 0.133 0.000 1.301 467 C CA -0.865 58.120 59.018 -0.055 0.000 2.219 467 C CB 0.286 27.980 27.740 -0.077 0.000 2.699 467 C HN 0.648 nan 8.230 nan 0.000 0.669 468 R N 1.948 122.472 120.500 0.039 0.000 2.651 468 R HA 0.538 4.874 4.340 -0.007 0.000 0.278 468 R C -0.659 175.426 176.300 -0.358 0.000 1.010 468 R CA -0.088 55.912 56.100 -0.166 0.000 0.896 468 R CB 1.001 31.212 30.300 -0.148 0.000 1.211 468 R HN 0.857 nan 8.270 nan 0.000 0.456 469 S N 0.726 115.850 115.700 -0.961 0.000 2.554 469 S HA -0.088 4.378 4.470 -0.007 0.000 0.290 469 S C 0.239 174.656 174.600 -0.305 0.000 1.309 469 S CA 0.627 58.470 58.200 -0.596 0.000 1.047 469 S CB 0.123 62.935 63.200 -0.646 0.000 0.828 469 S HN 0.725 nan 8.310 nan 0.000 0.509 470 D N 2.971 123.228 120.400 -0.239 0.000 2.720 470 D HA 0.128 4.764 4.640 -0.007 0.000 0.285 470 D C -0.207 175.948 176.300 -0.241 0.000 1.359 470 D CA -0.405 53.481 54.000 -0.189 0.000 0.818 470 D CB -0.443 40.283 40.800 -0.124 0.000 1.108 470 D HN 0.267 nan 8.370 nan 0.000 0.474 471 V N 1.231 120.926 119.914 -0.365 0.000 2.529 471 V HA 0.037 4.153 4.120 -0.007 0.000 0.292 471 V C 1.274 177.225 176.094 -0.237 0.000 1.028 471 V CA 0.460 62.493 62.300 -0.444 0.000 1.074 471 V CB 1.079 32.418 31.823 -0.806 0.000 0.958 471 V HN 0.161 nan 8.190 nan 0.000 0.481 472 K N 3.995 124.289 120.400 -0.177 0.000 2.373 472 K HA 0.223 4.539 4.320 -0.007 0.000 0.200 472 K C 0.352 176.910 176.600 -0.069 0.000 1.054 472 K CA 0.001 56.228 56.287 -0.101 0.000 1.065 472 K CB 0.515 32.967 32.500 -0.081 0.000 0.886 472 K HN 0.877 nan 8.250 nan 0.000 0.546 473 Q N -1.998 117.754 119.800 -0.080 0.000 2.687 473 Q HA 0.474 4.810 4.340 -0.007 0.000 0.295 473 Q C -0.019 175.981 176.000 -0.001 0.000 0.920 473 Q CA -0.401 55.386 55.803 -0.026 0.000 0.766 473 Q CB 1.005 29.730 28.738 -0.021 0.000 1.467 473 Q HN -0.095 nan 8.270 nan 0.000 0.415 474 A N 0.975 123.832 122.820 0.061 0.000 1.884 474 A HA -0.301 4.015 4.320 -0.007 0.000 0.219 474 A C 2.167 179.824 177.584 0.121 0.000 1.197 474 A CA 3.313 55.430 52.037 0.134 0.000 0.637 474 A CB -1.715 17.333 19.000 0.079 0.000 0.827 474 A HN 0.996 nan 8.150 nan 0.000 0.450 475 E N -0.154 120.075 120.200 0.047 0.000 2.204 475 E HA -0.228 4.118 4.350 -0.007 0.000 0.195 475 E C 1.536 178.145 176.600 0.015 0.000 0.990 475 E CA 1.504 57.925 56.400 0.035 0.000 0.821 475 E CB -0.950 28.756 29.700 0.010 0.000 0.750 475 E HN 0.688 nan 8.360 nan 0.000 0.477 476 D N -0.287 120.083 120.400 -0.050 0.000 2.133 476 D HA -0.172 4.464 4.640 -0.007 0.000 0.195 476 D C 1.528 177.742 176.300 -0.143 0.000 0.997 476 D CA 1.178 55.090 54.000 -0.146 0.000 0.840 476 D CB -0.591 40.049 40.800 -0.268 0.000 0.947 476 D HN 0.784 nan 8.370 nan 0.000 0.452 477 W N 0.999 122.289 121.300 -0.016 0.000 2.480 477 W HA -0.025 4.631 4.660 -0.007 0.000 0.257 477 W C 2.089 178.601 176.519 -0.012 0.000 1.235 477 W CA -0.012 57.325 57.345 -0.013 0.000 1.218 477 W CB -0.309 29.132 29.460 -0.032 0.000 1.131 477 W HN 0.018 nan 8.180 nan 0.000 0.606 478 L N 0.736 122.055 121.223 0.159 0.000 2.156 478 L HA -0.048 4.288 4.340 -0.007 0.000 0.208 478 L C 2.005 178.915 176.870 0.066 0.000 1.095 478 L CA 0.833 55.727 54.840 0.091 0.000 0.770 478 L CB -1.471 40.614 42.059 0.044 0.000 0.914 478 L HN -0.173 nan 8.230 nan 0.000 0.439 479 K N 1.520 121.944 120.400 0.039 0.000 2.436 479 K HA 0.077 4.393 4.320 -0.007 0.000 0.282 479 K C -1.572 175.057 176.600 0.049 0.000 1.044 479 K CA -0.932 55.368 56.287 0.020 0.000 1.028 479 K CB -0.992 31.499 32.500 -0.015 0.000 0.919 479 K HN 0.007 nan 8.250 nan 0.000 0.474 480 P HA -0.358 nan 4.420 nan 0.000 0.218 480 P C 1.545 178.885 177.300 0.068 0.000 1.154 480 P CA 2.259 65.391 63.100 0.053 0.000 0.872 480 P CB 0.000 31.717 31.700 0.027 0.000 0.790 481 S N 0.117 115.845 115.700 0.047 0.000 2.383 481 S HA -0.131 4.335 4.470 -0.007 0.000 0.229 481 S C 2.240 176.890 174.600 0.083 0.000 1.030 481 S CA 1.339 59.570 58.200 0.052 0.000 1.002 481 S CB -1.454 61.764 63.200 0.030 0.000 0.829 481 S HN 0.211 nan 8.310 nan 0.000 0.467 482 A N 1.373 124.233 122.820 0.066 0.000 1.930 482 A HA 0.101 4.417 4.320 -0.007 0.000 0.217 482 A C 2.412 180.153 177.584 0.263 0.000 1.175 482 A CA 1.559 53.636 52.037 0.067 0.000 0.627 482 A CB -0.965 17.945 19.000 -0.151 0.000 0.815 482 A HN 0.440 nan 8.150 nan 0.000 0.443 483 V N -0.505 119.598 119.914 0.315 0.000 2.283 483 V HA -0.181 3.935 4.120 -0.007 0.000 0.243 483 V C 2.422 178.771 176.094 0.426 0.000 1.039 483 V CA 1.705 64.274 62.300 0.448 0.000 1.016 483 V CB -0.813 31.231 31.823 0.368 0.000 0.650 483 V HN 0.537 nan 8.190 nan 0.000 0.449 484 L N 0.399 121.775 121.223 0.255 0.000 1.997 484 L HA -0.284 4.052 4.340 -0.007 0.000 0.216 484 L C 2.502 179.468 176.870 0.160 0.000 1.074 484 L CA 2.560 57.504 54.840 0.173 0.000 0.763 484 L CB -0.671 41.437 42.059 0.081 0.000 0.890 484 L HN 0.435 nan 8.230 nan 0.000 0.434 485 E N -1.272 119.010 120.200 0.138 0.000 2.110 485 E HA -0.241 4.105 4.350 -0.007 0.000 0.193 485 E C 2.120 178.675 176.600 -0.075 0.000 0.988 485 E CA 1.019 57.466 56.400 0.080 0.000 0.804 485 E CB -0.194 29.597 29.700 0.153 0.000 0.745 485 E HN 0.620 nan 8.360 nan 0.000 0.458 486 A N 0.129 122.986 122.820 0.063 0.000 1.917 486 A HA -0.197 4.119 4.320 -0.007 0.000 0.219 486 A C 1.845 179.386 177.584 -0.071 0.000 1.182 486 A CA 1.438 53.447 52.037 -0.045 0.000 0.633 486 A CB -0.758 18.449 19.000 0.345 0.000 0.819 486 A HN 0.351 nan 8.150 nan 0.000 0.448 487 F N -0.400 119.595 119.950 0.073 0.000 2.473 487 F HA 0.051 4.575 4.527 -0.006 0.000 0.294 487 F C 2.401 178.110 175.800 -0.152 0.000 1.103 487 F CA 1.199 59.215 58.000 0.027 0.000 1.442 487 F CB -0.056 38.960 39.000 0.027 0.000 1.097 487 F HN 0.277 nan 8.300 nan 0.000 0.547 488 E N 0.258 120.447 120.200 -0.019 0.000 2.072 488 E HA -0.155 4.191 4.350 -0.007 0.000 0.190 488 E C 2.437 179.027 176.600 -0.018 0.000 0.982 488 E CA 0.942 57.266 56.400 -0.126 0.000 0.803 488 E CB -0.326 29.341 29.700 -0.056 0.000 0.755 488 E HN 0.329 nan 8.360 nan 0.000 0.453 489 A N 1.929 124.677 122.820 -0.121 0.000 1.948 489 A HA -0.252 4.064 4.320 -0.007 0.000 0.220 489 A C 2.140 179.639 177.584 -0.142 0.000 1.177 489 A CA 1.612 53.551 52.037 -0.163 0.000 0.636 489 A CB -0.506 18.190 19.000 -0.506 0.000 0.815 489 A HN 0.073 nan 8.150 nan 0.000 0.449 490 R N -0.666 119.695 120.500 -0.231 0.000 2.062 490 R HA -0.089 4.247 4.340 -0.007 0.000 0.229 490 R C 2.545 178.756 176.300 -0.149 0.000 1.128 490 R CA 1.782 57.691 56.100 -0.318 0.000 0.960 490 R CB -0.475 29.414 30.300 -0.685 0.000 0.855 490 R HN 0.514 nan 8.270 nan 0.000 0.432 491 S N 0.128 115.805 115.700 -0.038 0.000 2.343 491 S HA -0.123 4.343 4.470 -0.007 0.000 0.219 491 S C 2.084 176.790 174.600 0.176 0.000 1.033 491 S CA 1.408 59.670 58.200 0.104 0.000 1.014 491 S CB -0.353 62.957 63.200 0.183 0.000 0.915 491 S HN 0.509 nan 8.310 nan 0.000 0.435 492 A N 1.547 124.534 122.820 0.279 0.000 1.940 492 A HA -0.234 4.082 4.320 -0.007 0.000 0.221 492 A C 2.228 179.851 177.584 0.065 0.000 1.190 492 A CA 2.141 54.288 52.037 0.183 0.000 0.647 492 A CB -0.767 18.347 19.000 0.191 0.000 0.821 492 A HN 0.654 nan 8.150 nan 0.000 0.457 493 R N -1.448 119.069 120.500 0.028 0.000 2.073 493 R HA 0.044 4.380 4.340 -0.007 0.000 0.229 493 R C 2.354 178.646 176.300 -0.014 0.000 1.120 493 R CA 1.624 57.724 56.100 -0.001 0.000 0.967 493 R CB -0.315 29.975 30.300 -0.017 0.000 0.862 493 R HN 0.597 nan 8.270 nan 0.000 0.436 494 M N -0.413 119.172 119.600 -0.025 0.000 2.099 494 M HA -0.127 4.350 4.480 -0.007 0.000 0.262 494 M C 2.233 178.520 176.300 -0.022 0.000 1.067 494 M CA 1.498 56.777 55.300 -0.035 0.000 1.124 494 M CB -0.077 32.492 32.600 -0.052 0.000 1.353 494 M HN 0.054 nan 8.290 nan 0.000 0.410 495 S N 0.097 115.795 115.700 -0.003 0.000 2.368 495 S HA -0.112 4.354 4.470 -0.007 0.000 0.225 495 S C 1.912 176.496 174.600 -0.027 0.000 1.030 495 S CA 1.194 59.384 58.200 -0.017 0.000 0.999 495 S CB -0.304 62.891 63.200 -0.009 0.000 0.844 495 S HN 0.240 nan 8.310 nan 0.000 0.459 496 V N 1.542 121.447 119.914 -0.016 0.000 2.515 496 V HA -0.135 3.981 4.120 -0.007 0.000 0.250 496 V C 2.470 178.555 176.094 -0.015 0.000 1.058 496 V CA 1.569 63.859 62.300 -0.016 0.000 1.064 496 V CB -0.961 30.858 31.823 -0.006 0.000 0.675 496 V HN 0.528 nan 8.190 nan 0.000 0.461 497 A N -1.255 121.555 122.820 -0.016 0.000 1.897 497 A HA -0.195 4.121 4.320 -0.007 0.000 0.215 497 A C 2.362 179.935 177.584 -0.019 0.000 1.181 497 A CA 1.766 53.794 52.037 -0.015 0.000 0.620 497 A CB -1.015 17.975 19.000 -0.017 0.000 0.821 497 A HN 0.556 nan 8.150 nan 0.000 0.443 498 C N -0.824 118.454 119.300 -0.037 0.000 2.393 498 C HA -0.053 4.403 4.460 -0.007 0.000 0.276 498 C C 3.338 178.299 174.990 -0.049 0.000 1.215 498 C CA 1.110 60.092 59.018 -0.061 0.000 1.743 498 C CB -1.351 26.331 27.740 -0.097 0.000 2.044 498 C HN 0.696 nan 8.230 nan 0.000 0.464 499 A N 0.694 123.491 122.820 -0.038 0.000 1.883 499 A HA -0.120 4.196 4.320 -0.007 0.000 0.217 499 A C 2.324 179.911 177.584 0.006 0.000 1.186 499 A CA 3.126 55.151 52.037 -0.019 0.000 0.624 499 A CB -1.011 17.976 19.000 -0.020 0.000 0.822 499 A HN 0.624 nan 8.150 nan 0.000 0.444 500 K N 0.124 120.527 120.400 0.004 0.000 2.063 500 K HA -0.185 4.131 4.320 -0.007 0.000 0.208 500 K C 1.823 178.443 176.600 0.034 0.000 1.048 500 K CA 1.814 58.110 56.287 0.016 0.000 0.928 500 K CB -1.332 31.173 32.500 0.008 0.000 0.713 500 K HN 0.705 nan 8.250 nan 0.000 0.442 501 N N -0.524 118.197 118.700 0.035 0.000 2.309 501 N HA -0.057 4.679 4.740 -0.007 0.000 0.182 501 N C 1.764 177.369 175.510 0.159 0.000 1.018 501 N CA 1.188 54.281 53.050 0.071 0.000 0.876 501 N CB 0.017 38.535 38.487 0.052 0.000 0.972 501 N HN 0.364 nan 8.380 nan 0.000 0.434 502 L N 0.529 121.825 121.223 0.121 0.000 2.168 502 L HA -0.029 4.307 4.340 -0.007 0.000 0.203 502 L C 2.336 179.344 176.870 0.229 0.000 1.078 502 L CA 0.770 55.709 54.840 0.164 0.000 0.780 502 L CB -0.289 41.782 42.059 0.019 0.000 0.939 502 L HN 0.082 nan 8.230 nan 0.000 0.451 503 S N -0.991 114.787 115.700 0.130 0.000 2.488 503 S HA -0.243 4.223 4.470 -0.007 0.000 0.246 503 S C 1.705 176.370 174.600 0.109 0.000 0.992 503 S CA 1.095 59.359 58.200 0.106 0.000 0.963 503 S CB -0.661 62.574 63.200 0.059 0.000 0.754 503 S HN 0.411 nan 8.310 nan 0.000 0.519 504 K N 0.072 120.546 120.400 0.123 0.000 2.525 504 K HA 0.211 4.527 4.320 -0.007 0.000 0.192 504 K C -0.557 176.002 176.600 -0.068 0.000 1.029 504 K CA 0.179 56.471 56.287 0.009 0.000 1.029 504 K CB -0.087 32.374 32.500 -0.065 0.000 0.814 504 K HN 0.380 nan 8.250 nan 0.000 0.503 505 F N 0.546 120.503 119.950 0.012 0.000 2.421 505 F HA 0.146 4.672 4.527 -0.001 0.000 0.337 505 F C 1.755 177.566 175.800 0.018 0.000 1.105 505 F CA -0.382 57.628 58.000 0.017 0.000 1.049 505 F CB 1.198 40.214 39.000 0.026 0.000 1.139 505 F HN 0.042 nan 8.300 nan 0.000 0.479 506 E N 2.712 123.002 120.200 0.151 0.000 2.021 506 E HA -0.232 4.114 4.350 -0.007 0.000 0.200 506 E C 0.478 177.158 176.600 0.133 0.000 1.015 506 E CA 1.948 58.413 56.400 0.108 0.000 0.824 506 E CB -1.021 28.720 29.700 0.068 0.000 0.762 506 E HN 0.705 nan 8.360 nan 0.000 0.454 507 N N -0.523 118.277 118.700 0.166 0.000 2.400 507 N HA 0.145 4.881 4.740 -0.007 0.000 0.288 507 N C 0.528 176.106 175.510 0.113 0.000 1.024 507 N CA -0.479 52.643 53.050 0.118 0.000 0.894 507 N CB 1.924 40.458 38.487 0.078 0.000 1.173 507 N HN 0.042 nan 8.380 nan 0.000 0.487 508 Q N 1.029 120.878 119.800 0.082 0.000 2.181 508 Q HA -0.142 4.194 4.340 -0.007 0.000 0.205 508 Q C 0.725 176.753 176.000 0.046 0.000 0.980 508 Q CA 1.362 57.207 55.803 0.069 0.000 0.862 508 Q CB -0.101 28.684 28.738 0.079 0.000 0.905 508 Q HN 0.726 nan 8.270 nan 0.000 0.429 509 E N 1.023 121.236 120.200 0.021 0.000 2.047 509 E HA -0.151 4.195 4.350 -0.007 0.000 0.191 509 E C 1.895 178.492 176.600 -0.005 0.000 0.987 509 E CA 0.739 57.143 56.400 0.008 0.000 0.799 509 E CB -0.111 29.582 29.700 -0.013 0.000 0.752 509 E HN 0.471 nan 8.360 nan 0.000 0.449 510 E N -0.232 119.954 120.200 -0.022 0.000 2.097 510 E HA -0.164 4.182 4.350 -0.007 0.000 0.196 510 E C 2.016 178.422 176.600 -0.325 0.000 1.000 510 E CA 1.141 57.507 56.400 -0.056 0.000 0.804 510 E CB -0.250 29.493 29.700 0.071 0.000 0.740 510 E HN 0.308 nan 8.360 nan 0.000 0.454 511 G N 0.044 108.466 108.800 -0.631 0.000 2.418 511 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.217 511 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.217 511 G C 1.336 175.859 174.900 -0.628 0.000 1.158 511 G CA 0.389 44.637 45.100 -1.421 0.000 0.771 511 G HN 0.225 nan 8.290 nan 0.000 0.545 512 F N 1.995 121.728 119.950 -0.362 0.000 2.126 512 F HA -0.008 4.516 4.527 -0.005 0.000 0.299 512 F C 2.985 178.688 175.800 -0.162 0.000 1.096 512 F CA 1.353 59.234 58.000 -0.198 0.000 1.255 512 F CB -0.077 38.852 39.000 -0.119 0.000 0.997 512 F HN 0.238 nan 8.300 nan 0.000 0.479 513 A N -0.476 122.380 122.820 0.059 0.000 1.883 513 A HA -0.282 4.035 4.320 -0.007 0.000 0.217 513 A C 2.016 179.574 177.584 -0.043 0.000 1.186 513 A CA 2.096 54.149 52.037 0.027 0.000 0.624 513 A CB -0.889 18.117 19.000 0.010 0.000 0.822 513 A HN 0.411 nan 8.150 nan 0.000 0.444 514 E N -0.199 119.923 120.200 -0.130 0.000 2.072 514 E HA -0.034 4.312 4.350 -0.007 0.000 0.191 514 E C 1.379 177.921 176.600 -0.096 0.000 0.985 514 E CA 0.920 57.264 56.400 -0.095 0.000 0.801 514 E CB -0.237 29.414 29.700 -0.082 0.000 0.750 514 E HN 0.560 nan 8.360 nan 0.000 0.452 515 L N 0.011 121.122 121.223 -0.187 0.000 2.653 515 L HA 0.305 4.641 4.340 -0.007 0.000 0.232 515 L C 1.838 178.604 176.870 -0.173 0.000 1.169 515 L CA 0.258 55.002 54.840 -0.161 0.000 0.951 515 L CB -0.013 41.928 42.059 -0.196 0.000 1.181 515 L HN 0.117 nan 8.230 nan 0.000 0.460 516 A N 0.803 123.543 122.820 -0.133 0.000 1.917 516 A HA -0.260 4.057 4.320 -0.007 0.000 0.219 516 A C 2.590 180.135 177.584 -0.066 0.000 1.182 516 A CA 2.087 54.066 52.037 -0.097 0.000 0.633 516 A CB -0.458 18.536 19.000 -0.009 0.000 0.819 516 A HN 0.445 nan 8.150 nan 0.000 0.448 517 A N 0.109 122.904 122.820 -0.042 0.000 1.898 517 A HA -0.147 4.169 4.320 -0.007 0.000 0.216 517 A C 1.723 179.288 177.584 -0.032 0.000 1.181 517 A CA 1.791 53.816 52.037 -0.020 0.000 0.620 517 A CB -0.608 18.390 19.000 -0.004 0.000 0.819 517 A HN 0.483 nan 8.150 nan 0.000 0.442 518 D N 0.442 120.811 120.400 -0.051 0.000 2.123 518 D HA -0.159 4.477 4.640 -0.007 0.000 0.196 518 D C 1.885 178.140 176.300 -0.075 0.000 0.992 518 D CA 1.206 55.172 54.000 -0.057 0.000 0.833 518 D CB -0.518 40.245 40.800 -0.062 0.000 0.954 518 D HN 0.477 nan 8.370 nan 0.000 0.455 519 L N 0.318 121.468 121.223 -0.121 0.000 2.012 519 L HA -0.167 4.169 4.340 -0.007 0.000 0.210 519 L C 2.612 179.454 176.870 -0.047 0.000 1.073 519 L CA 0.799 55.561 54.840 -0.131 0.000 0.748 519 L CB -0.587 41.321 42.059 -0.251 0.000 0.891 519 L HN -0.054 nan 8.230 nan 0.000 0.431 520 V N -0.351 119.549 119.914 -0.024 0.000 2.343 520 V HA -0.293 3.823 4.120 -0.007 0.000 0.247 520 V C 2.458 178.559 176.094 0.012 0.000 1.051 520 V CA 1.862 64.170 62.300 0.014 0.000 1.036 520 V CB -0.464 31.373 31.823 0.024 0.000 0.654 520 V HN 0.445 nan 8.190 nan 0.000 0.451 521 E N -0.137 120.060 120.200 -0.004 0.000 2.118 521 E HA -0.233 4.113 4.350 -0.007 0.000 0.195 521 E C 2.257 178.842 176.600 -0.025 0.000 0.992 521 E CA 1.375 57.767 56.400 -0.013 0.000 0.804 521 E CB -0.230 29.461 29.700 -0.015 0.000 0.741 521 E HN 0.612 nan 8.360 nan 0.000 0.458 522 A N 0.824 123.634 122.820 -0.018 0.000 1.897 522 A HA -0.028 4.288 4.320 -0.007 0.000 0.215 522 A C 2.343 179.959 177.584 0.053 0.000 1.181 522 A CA 1.413 53.450 52.037 -0.001 0.000 0.620 522 A CB -0.618 18.374 19.000 -0.013 0.000 0.821 522 A HN 0.350 nan 8.150 nan 0.000 0.443 523 A N -0.271 122.584 122.820 0.058 0.000 1.892 523 A HA -0.092 4.224 4.320 -0.007 0.000 0.218 523 A C 2.216 179.877 177.584 0.128 0.000 1.188 523 A CA 2.046 54.148 52.037 0.109 0.000 0.631 523 A CB -1.061 17.991 19.000 0.087 0.000 0.822 523 A HN 0.444 nan 8.150 nan 0.000 0.447 524 V N -0.236 119.720 119.914 0.069 0.000 2.343 524 V HA -0.243 3.873 4.120 -0.007 0.000 0.247 524 V C 3.028 179.149 176.094 0.045 0.000 1.051 524 V CA 1.918 64.249 62.300 0.052 0.000 1.036 524 V CB -1.332 30.499 31.823 0.012 0.000 0.654 524 V HN 0.639 nan 8.190 nan 0.000 0.451 525 A N -0.229 122.602 122.820 0.017 0.000 1.877 525 A HA -0.306 4.010 4.320 -0.007 0.000 0.216 525 A C 2.118 179.770 177.584 0.113 0.000 1.186 525 A CA 2.329 54.382 52.037 0.026 0.000 0.620 525 A CB -0.891 18.087 19.000 -0.038 0.000 0.822 525 A HN 0.748 nan 8.150 nan 0.000 0.443 526 H N -0.614 118.502 119.070 0.076 0.000 2.319 526 H HA -0.198 4.354 4.556 -0.007 0.000 0.299 526 H C 2.050 177.429 175.328 0.085 0.000 1.092 526 H CA 2.427 58.546 56.048 0.118 0.000 1.302 526 H CB -0.674 29.201 29.762 0.188 0.000 1.373 526 H HN 0.431 nan 8.280 nan 0.000 0.497 527 C N 0.777 120.140 119.300 0.106 0.000 2.413 527 C HA -0.160 4.296 4.460 -0.007 0.000 0.276 527 C C 2.682 177.674 174.990 0.003 0.000 1.248 527 C CA 1.282 60.319 59.018 0.032 0.000 1.742 527 C CB -0.952 26.846 27.740 0.095 0.000 2.017 527 C HN 0.706 nan 8.230 nan 0.000 0.481 528 Q N 0.124 119.961 119.800 0.062 0.000 2.112 528 Q HA -0.261 4.075 4.340 -0.007 0.000 0.206 528 Q C 2.182 178.112 176.000 -0.117 0.000 0.987 528 Q CA 1.649 57.500 55.803 0.081 0.000 0.858 528 Q CB -0.430 28.418 28.738 0.182 0.000 0.905 528 Q HN 0.662 nan 8.270 nan 0.000 0.420 529 L N 0.717 121.855 121.223 -0.142 0.000 2.012 529 L HA -0.185 4.151 4.340 -0.007 0.000 0.210 529 L C 1.994 178.687 176.870 -0.295 0.000 1.073 529 L CA 1.624 56.307 54.840 -0.262 0.000 0.748 529 L CB -0.451 41.439 42.059 -0.281 0.000 0.891 529 L HN 0.197 nan 8.230 nan 0.000 0.431 530 I N -1.353 119.035 120.570 -0.303 0.000 2.091 530 I HA -0.362 3.804 4.170 -0.007 0.000 0.239 530 I C 2.398 178.382 176.117 -0.222 0.000 1.061 530 I CA 1.762 62.884 61.300 -0.296 0.000 1.317 530 I CB -0.526 37.322 38.000 -0.253 0.000 1.031 530 I HN 0.133 nan 8.210 nan 0.000 0.401 531 V N 0.485 120.339 119.914 -0.101 0.000 2.231 531 V HA -0.322 3.794 4.120 -0.007 0.000 0.250 531 V C 2.419 178.509 176.094 -0.007 0.000 1.058 531 V CA 2.123 64.418 62.300 -0.009 0.000 1.022 531 V CB -0.671 31.233 31.823 0.135 0.000 0.640 531 V HN 0.267 nan 8.190 nan 0.000 0.445 532 V N 0.949 120.836 119.914 -0.045 0.000 2.332 532 V HA -0.253 3.863 4.120 -0.007 0.000 0.248 532 V C 2.632 178.694 176.094 -0.053 0.000 1.055 532 V CA 2.499 64.756 62.300 -0.072 0.000 1.038 532 V CB -0.763 30.787 31.823 -0.455 0.000 0.651 532 V HN 0.800 nan 8.190 nan 0.000 0.450 533 S N -1.014 114.604 115.700 -0.137 0.000 2.446 533 S HA -0.058 4.408 4.470 -0.007 0.000 0.225 533 S C 1.840 176.353 174.600 -0.145 0.000 1.016 533 S CA 0.340 58.460 58.200 -0.133 0.000 0.943 533 S CB -0.166 62.923 63.200 -0.184 0.000 0.786 533 S HN 0.466 nan 8.310 nan 0.000 0.508 534 K N 0.814 121.102 120.400 -0.187 0.000 2.167 534 K HA 0.104 4.420 4.320 -0.007 0.000 0.203 534 K C 1.669 178.256 176.600 -0.021 0.000 1.052 534 K CA 0.829 56.990 56.287 -0.210 0.000 0.956 534 K CB -0.728 31.589 32.500 -0.305 0.000 0.735 534 K HN 0.580 nan 8.250 nan 0.000 0.451 535 Y N 1.242 121.515 120.300 -0.045 0.000 2.097 535 Y HA -0.273 4.273 4.550 -0.007 0.000 0.282 535 Y C 2.264 178.149 175.900 -0.026 0.000 1.152 535 Y CA 1.078 59.194 58.100 0.026 0.000 1.136 535 Y CB -0.098 38.391 38.460 0.047 0.000 0.975 535 Y HN -0.130 nan 8.280 nan 0.000 0.498 536 I N 0.453 121.133 120.570 0.184 0.000 2.208 536 I HA -0.326 3.840 4.170 -0.007 0.000 0.245 536 I C 2.180 178.315 176.117 0.029 0.000 1.097 536 I CA 1.785 63.133 61.300 0.080 0.000 1.363 536 I CB -0.323 37.690 38.000 0.021 0.000 1.051 536 I HN 0.282 nan 8.210 nan 0.000 0.413 537 E N -0.129 120.058 120.200 -0.021 0.000 2.072 537 E HA -0.263 4.083 4.350 -0.007 0.000 0.190 537 E C 2.065 178.621 176.600 -0.073 0.000 0.982 537 E CA 0.748 57.108 56.400 -0.066 0.000 0.803 537 E CB -0.059 29.568 29.700 -0.122 0.000 0.755 537 E HN 0.119 nan 8.360 nan 0.000 0.453 538 K N 1.290 121.635 120.400 -0.091 0.000 2.107 538 K HA -0.182 4.134 4.320 -0.007 0.000 0.211 538 K C 1.635 178.150 176.600 -0.141 0.000 1.049 538 K CA 1.403 57.574 56.287 -0.193 0.000 0.927 538 K CB -0.412 31.856 32.500 -0.387 0.000 0.714 538 K HN 0.123 nan 8.250 nan 0.000 0.452 539 L N 0.148 121.351 121.223 -0.034 0.000 2.599 539 L HA 0.011 4.348 4.340 -0.007 0.000 0.230 539 L C 1.835 178.689 176.870 -0.026 0.000 1.141 539 L CA 0.298 55.131 54.840 -0.011 0.000 0.877 539 L CB -0.159 41.930 42.059 0.051 0.000 1.009 539 L HN 0.128 nan 8.230 nan 0.000 0.447 540 Q N -0.244 119.533 119.800 -0.039 0.000 2.378 540 Q HA 0.004 4.340 4.340 -0.007 0.000 0.205 540 Q C 0.431 176.404 176.000 -0.044 0.000 0.954 540 Q CA 0.533 56.313 55.803 -0.038 0.000 0.901 540 Q CB 0.218 28.932 28.738 -0.041 0.000 0.981 540 Q HN 0.498 nan 8.270 nan 0.000 0.483 541 Q N 0.209 119.973 119.800 -0.061 0.000 2.368 541 Q HA 0.077 4.413 4.340 -0.007 0.000 0.237 541 Q C -0.289 175.684 176.000 -0.045 0.000 0.987 541 Q CA -0.374 55.393 55.803 -0.060 0.000 0.896 541 Q CB 0.439 29.125 28.738 -0.087 0.000 1.241 541 Q HN 0.190 nan 8.270 nan 0.000 0.485 542 N N 1.846 120.526 118.700 -0.033 0.000 2.434 542 N HA 0.026 4.762 4.740 -0.007 0.000 0.268 542 N C -1.143 174.352 175.510 -0.026 0.000 1.256 542 N CA 0.227 53.264 53.050 -0.022 0.000 0.914 542 N CB 0.325 38.804 38.487 -0.013 0.000 1.088 542 N HN 0.377 nan 8.380 nan 0.000 0.478 543 I N 5.596 126.155 120.570 -0.020 0.000 2.448 543 I HA 0.294 4.460 4.170 -0.007 0.000 0.281 543 I C -1.975 174.145 176.117 0.005 0.000 1.027 543 I CA -1.784 59.509 61.300 -0.013 0.000 1.111 543 I CB 1.679 39.665 38.000 -0.024 0.000 1.236 543 I HN 0.377 nan 8.210 nan 0.000 0.452 544 P HA 0.532 nan 4.420 nan 0.000 0.276 544 P C -0.052 177.265 177.300 0.027 0.000 1.252 544 P CA 0.065 63.174 63.100 0.015 0.000 0.802 544 P CB 1.159 32.867 31.700 0.013 0.000 1.035 545 G N -1.714 107.103 108.800 0.028 0.000 2.911 545 G HA2 0.347 4.303 3.960 -0.007 0.000 0.686 545 G HA3 0.347 4.303 3.960 -0.007 0.000 0.686 545 G C -0.329 174.602 174.900 0.052 0.000 1.136 545 G CA -0.342 44.782 45.100 0.040 0.000 0.764 545 G HN 0.646 nan 8.290 nan 0.000 0.626 546 K N 0.377 120.807 120.400 0.050 0.000 2.472 546 K HA 0.682 4.998 4.320 -0.007 0.000 0.280 546 K C 2.180 178.842 176.600 0.103 0.000 1.028 546 K CA 1.394 57.714 56.287 0.056 0.000 1.045 546 K CB 0.394 32.916 32.500 0.037 0.000 0.902 546 K HN 2.744 nan 8.250 nan 0.000 0.478 547 G N 0.961 109.811 108.800 0.084 0.000 2.189 547 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.267 547 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.267 547 G C 1.370 176.304 174.900 0.057 0.000 0.975 547 G CA 0.842 45.999 45.100 0.096 0.000 0.644 547 G HN 1.108 nan 8.290 nan 0.000 0.537 548 V N 0.933 120.888 119.914 0.069 0.000 2.233 548 V HA -0.206 3.910 4.120 -0.007 0.000 0.247 548 V C 2.683 178.752 176.094 -0.042 0.000 1.050 548 V CA 3.036 65.341 62.300 0.007 0.000 1.010 548 V CB -0.602 31.262 31.823 0.068 0.000 0.637 548 V HN 0.561 nan 8.190 nan 0.000 0.444 549 K N 0.162 120.557 120.400 -0.009 0.000 2.063 549 K HA -0.298 4.018 4.320 -0.007 0.000 0.208 549 K C 2.276 178.859 176.600 -0.029 0.000 1.048 549 K CA 2.146 58.427 56.287 -0.011 0.000 0.928 549 K CB -0.299 32.198 32.500 -0.004 0.000 0.713 549 K HN 0.523 nan 8.250 nan 0.000 0.442 550 Q N 0.141 119.918 119.800 -0.038 0.000 2.084 550 Q HA -0.208 4.128 4.340 -0.007 0.000 0.202 550 Q C 2.071 178.010 176.000 -0.102 0.000 0.978 550 Q CA 1.720 57.493 55.803 -0.051 0.000 0.844 550 Q CB -0.122 28.596 28.738 -0.033 0.000 0.898 550 Q HN 0.312 nan 8.270 nan 0.000 0.426 551 Q N 0.174 119.864 119.800 -0.183 0.000 2.061 551 Q HA -0.136 4.200 4.340 -0.007 0.000 0.204 551 Q C 2.267 178.122 176.000 -0.241 0.000 0.984 551 Q CA 1.546 57.158 55.803 -0.317 0.000 0.846 551 Q CB -0.378 27.950 28.738 -0.683 0.000 0.902 551 Q HN 0.498 nan 8.270 nan 0.000 0.421 552 L N 0.462 121.601 121.223 -0.140 0.000 2.079 552 L HA -0.221 4.115 4.340 -0.007 0.000 0.210 552 L C 2.289 179.193 176.870 0.058 0.000 1.081 552 L CA 1.208 56.078 54.840 0.050 0.000 0.752 552 L CB -0.364 41.807 42.059 0.187 0.000 0.896 552 L HN 0.270 nan 8.230 nan 0.000 0.433 553 E N -0.458 119.732 120.200 -0.017 0.000 2.051 553 E HA -0.190 4.156 4.350 -0.007 0.000 0.192 553 E C 2.277 178.817 176.600 -0.099 0.000 0.991 553 E CA 1.303 57.669 56.400 -0.057 0.000 0.799 553 E CB -0.046 29.631 29.700 -0.039 0.000 0.748 553 E HN 0.219 nan 8.360 nan 0.000 0.449 554 V N 1.324 121.182 119.914 -0.093 0.000 2.287 554 V HA -0.284 3.832 4.120 -0.007 0.000 0.248 554 V C 2.292 178.330 176.094 -0.094 0.000 1.053 554 V CA 1.617 63.862 62.300 -0.092 0.000 1.027 554 V CB -0.448 31.310 31.823 -0.108 0.000 0.646 554 V HN 0.289 nan 8.190 nan 0.000 0.447 555 L N -0.756 120.401 121.223 -0.109 0.000 2.083 555 L HA -0.232 4.104 4.340 -0.007 0.000 0.209 555 L C 2.677 179.486 176.870 -0.101 0.000 1.083 555 L CA 1.616 56.422 54.840 -0.056 0.000 0.752 555 L CB -0.715 41.313 42.059 -0.052 0.000 0.899 555 L HN 0.512 nan 8.230 nan 0.000 0.433 556 C N 0.371 119.452 119.300 -0.365 0.000 2.432 556 C HA -0.086 4.370 4.460 -0.007 0.000 0.277 556 C C 2.946 177.771 174.990 -0.276 0.000 1.249 556 C CA 0.945 59.474 59.018 -0.814 0.000 1.725 556 C CB -1.231 25.818 27.740 -1.151 0.000 2.028 556 C HN 0.649 nan 8.230 nan 0.000 0.477 557 G N 0.757 109.465 108.800 -0.152 0.000 2.491 557 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.218 557 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.218 557 G C 1.530 176.431 174.900 0.002 0.000 1.180 557 G CA 1.363 46.436 45.100 -0.046 0.000 0.774 557 G HN 0.617 nan 8.290 nan 0.000 0.562 558 I N -0.627 119.955 120.570 0.021 0.000 2.113 558 I HA -0.282 3.884 4.170 -0.007 0.000 0.242 558 I C 2.484 178.706 176.117 0.175 0.000 1.064 558 I CA 1.857 63.217 61.300 0.100 0.000 1.320 558 I CB -0.385 37.716 38.000 0.169 0.000 1.028 558 I HN 0.287 nan 8.210 nan 0.000 0.406 559 Y N 1.934 122.269 120.300 0.059 0.000 2.145 559 Y HA -0.304 4.243 4.550 -0.006 0.000 0.286 559 Y C 2.799 178.794 175.900 0.159 0.000 1.145 559 Y CA 2.025 60.197 58.100 0.121 0.000 1.148 559 Y CB -0.318 38.195 38.460 0.089 0.000 0.981 559 Y HN 0.199 nan 8.280 nan 0.000 0.507 560 S N 0.102 115.868 115.700 0.110 0.000 2.387 560 S HA -0.138 4.328 4.470 -0.007 0.000 0.226 560 S C 1.937 176.589 174.600 0.087 0.000 1.026 560 S CA 1.503 59.759 58.200 0.093 0.000 0.972 560 S CB -0.655 62.635 63.200 0.150 0.000 0.814 560 S HN 0.487 nan 8.310 nan 0.000 0.477 561 L N -0.332 120.886 121.223 -0.009 0.000 2.209 561 L HA 0.189 4.525 4.340 -0.007 0.000 0.207 561 L C 2.272 179.088 176.870 -0.091 0.000 1.094 561 L CA 0.688 55.440 54.840 -0.146 0.000 0.790 561 L CB -0.483 41.459 42.059 -0.194 0.000 0.932 561 L HN 0.214 nan 8.230 nan 0.000 0.447 562 F N 1.237 121.137 119.950 -0.084 0.000 2.065 562 F HA -0.311 4.213 4.527 -0.006 0.000 0.298 562 F C 2.403 178.198 175.800 -0.009 0.000 1.112 562 F CA 1.693 59.681 58.000 -0.019 0.000 1.212 562 F CB 0.020 39.038 39.000 0.030 0.000 0.975 562 F HN -0.115 nan 8.300 nan 0.000 0.476 563 I N 0.337 120.869 120.570 -0.062 0.000 2.264 563 I HA -0.296 3.871 4.170 -0.007 0.000 0.248 563 I C 2.530 178.666 176.117 0.032 0.000 1.111 563 I CA 1.354 62.661 61.300 0.013 0.000 1.382 563 I CB -1.557 36.527 38.000 0.140 0.000 1.060 563 I HN 0.336 nan 8.210 nan 0.000 0.418 564 L N 0.176 121.334 121.223 -0.109 0.000 1.989 564 L HA -0.295 4.041 4.340 -0.007 0.000 0.211 564 L C 2.805 179.469 176.870 -0.344 0.000 1.071 564 L CA 1.729 56.280 54.840 -0.482 0.000 0.749 564 L CB -0.543 41.029 42.059 -0.810 0.000 0.890 564 L HN 0.240 nan 8.230 nan 0.000 0.431 565 H N -0.325 118.508 119.070 -0.396 0.000 2.421 565 H HA -0.216 4.336 4.556 -0.006 0.000 0.298 565 H C 2.214 177.354 175.328 -0.314 0.000 1.087 565 H CA 2.056 57.903 56.048 -0.336 0.000 1.330 565 H CB 0.119 29.688 29.762 -0.321 0.000 1.388 565 H HN 0.250 nan 8.280 nan 0.000 0.526 566 K N -0.842 119.299 120.400 -0.432 0.000 2.228 566 K HA -0.088 4.228 4.320 -0.007 0.000 0.202 566 K C 0.427 176.750 176.600 -0.462 0.000 1.051 566 K CA 1.158 57.115 56.287 -0.550 0.000 0.960 566 K CB 0.131 32.201 32.500 -0.718 0.000 0.743 566 K HN 0.486 nan 8.250 nan 0.000 0.458 567 H N -0.354 118.675 119.070 -0.068 0.000 2.475 567 H HA 0.146 4.698 4.556 -0.007 0.000 0.276 567 H C 0.919 176.326 175.328 0.132 0.000 1.126 567 H CA -0.315 55.753 56.048 0.033 0.000 1.023 567 H CB 0.819 30.638 29.762 0.095 0.000 1.669 567 H HN 0.222 nan 8.280 nan 0.000 0.573 568 Q N 0.527 120.378 119.800 0.085 0.000 2.181 568 Q HA -0.150 4.186 4.340 -0.007 0.000 0.205 568 Q C 2.314 178.405 176.000 0.153 0.000 0.980 568 Q CA 1.394 57.275 55.803 0.129 0.000 0.862 568 Q CB -0.081 28.587 28.738 -0.116 0.000 0.905 568 Q HN 0.715 nan 8.270 nan 0.000 0.429 569 G N 1.105 109.938 108.800 0.054 0.000 2.513 569 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.219 569 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.219 569 G C 0.911 175.822 174.900 0.018 0.000 1.160 569 G CA 1.298 46.416 45.100 0.030 0.000 0.767 569 G HN 0.428 nan 8.290 nan 0.000 0.571 570 D N 0.351 120.731 120.400 -0.033 0.000 2.178 570 D HA -0.053 4.583 4.640 -0.007 0.000 0.201 570 D C 2.115 178.219 176.300 -0.327 0.000 0.980 570 D CA 0.692 54.560 54.000 -0.220 0.000 0.842 570 D CB -0.325 40.246 40.800 -0.381 0.000 0.948 570 D HN 0.453 nan 8.370 nan 0.000 0.472 571 F N 0.333 120.264 119.950 -0.033 0.000 2.219 571 F HA 0.122 4.645 4.527 -0.006 0.000 0.294 571 F C 2.410 178.250 175.800 0.067 0.000 1.086 571 F CA 0.201 58.212 58.000 0.019 0.000 1.330 571 F CB -0.493 38.503 39.000 -0.007 0.000 1.047 571 F HN -0.137 nan 8.300 nan 0.000 0.495 572 L N -0.250 121.102 121.223 0.214 0.000 2.027 572 L HA -0.088 4.248 4.340 -0.007 0.000 0.206 572 L C 2.719 179.633 176.870 0.074 0.000 1.074 572 L CA 1.501 56.414 54.840 0.122 0.000 0.745 572 L CB -1.183 40.922 42.059 0.077 0.000 0.898 572 L HN 0.269 nan 8.230 nan 0.000 0.433 573 G N -0.912 107.914 108.800 0.043 0.000 2.408 573 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.217 573 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.217 573 G C 1.626 176.539 174.900 0.021 0.000 1.150 573 G CA 1.125 46.237 45.100 0.020 0.000 0.776 573 G HN 0.438 nan 8.290 nan 0.000 0.542 574 T N -2.416 112.151 114.554 0.022 0.000 3.113 574 T HA 0.339 4.685 4.350 -0.007 0.000 0.263 574 T C 1.913 176.652 174.700 0.065 0.000 1.143 574 T CA 1.075 63.192 62.100 0.029 0.000 1.090 574 T CB -0.076 68.804 68.868 0.020 0.000 0.922 574 T HN 1.363 nan 8.240 nan 0.000 0.521 575 G N -0.019 108.830 108.800 0.081 0.000 2.176 575 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.232 575 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.232 575 G C 0.390 175.352 174.900 0.103 0.000 0.986 575 G CA 0.377 45.520 45.100 0.072 0.000 0.643 575 G HN 0.515 nan 8.290 nan 0.000 0.522 576 Y N 1.694 122.029 120.300 0.059 0.000 2.207 576 Y HA 0.211 4.757 4.550 -0.007 0.000 0.287 576 Y C 1.459 177.426 175.900 0.111 0.000 1.156 576 Y CA 1.988 60.142 58.100 0.090 0.000 1.182 576 Y CB 0.027 38.563 38.460 0.127 0.000 0.979 576 Y HN 0.627 nan 8.280 nan 0.000 0.521 577 I N -2.643 117.926 120.570 -0.002 0.000 3.145 577 I HA 0.539 4.706 4.170 -0.007 0.000 0.313 577 I C -0.464 175.662 176.117 0.016 0.000 1.122 577 I CA -0.926 60.352 61.300 -0.037 0.000 0.987 577 I CB 2.064 40.151 38.000 0.146 0.000 1.236 577 I HN -0.105 nan 8.210 nan 0.000 0.453 578 T N -1.221 113.340 114.554 0.012 0.000 2.945 578 T HA 0.323 4.669 4.350 -0.007 0.000 0.286 578 T C 0.824 175.547 174.700 0.037 0.000 1.025 578 T CA -0.484 61.625 62.100 0.015 0.000 1.039 578 T CB 1.675 70.542 68.868 -0.002 0.000 1.068 578 T HN 0.627 nan 8.240 nan 0.000 0.497 579 S N 0.969 116.686 115.700 0.028 0.000 2.390 579 S HA -0.249 4.217 4.470 -0.007 0.000 0.234 579 S C 2.602 177.225 174.600 0.037 0.000 1.063 579 S CA 2.587 60.804 58.200 0.028 0.000 1.108 579 S CB -1.061 62.150 63.200 0.018 0.000 0.975 579 S HN 0.963 nan 8.310 nan 0.000 0.442 580 K N 0.763 121.183 120.400 0.033 0.000 2.009 580 K HA -0.150 4.166 4.320 -0.007 0.000 0.210 580 K C 1.903 178.549 176.600 0.077 0.000 1.049 580 K CA 1.996 58.306 56.287 0.039 0.000 0.929 580 K CB -1.318 31.194 32.500 0.021 0.000 0.714 580 K HN 0.682 nan 8.250 nan 0.000 0.440 581 Q N -0.526 119.331 119.800 0.096 0.000 2.152 581 Q HA -0.098 4.238 4.340 -0.007 0.000 0.206 581 Q C 2.526 178.689 176.000 0.272 0.000 0.985 581 Q CA 1.349 57.284 55.803 0.219 0.000 0.863 581 Q CB -0.471 28.380 28.738 0.189 0.000 0.904 581 Q HN 0.693 nan 8.270 nan 0.000 0.422 582 G N 0.478 109.352 108.800 0.124 0.000 2.459 582 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.217 582 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.217 582 G C 1.510 176.410 174.900 0.001 0.000 1.183 582 G CA 1.063 46.176 45.100 0.023 0.000 0.776 582 G HN 0.299 nan 8.290 nan 0.000 0.552 583 S N 0.694 116.414 115.700 0.033 0.000 2.370 583 S HA -0.069 4.397 4.470 -0.007 0.000 0.226 583 S C 2.314 176.925 174.600 0.018 0.000 1.033 583 S CA 1.073 59.283 58.200 0.018 0.000 1.011 583 S CB -0.319 62.896 63.200 0.024 0.000 0.852 583 S HN 0.315 nan 8.310 nan 0.000 0.457 584 L N 1.034 122.312 121.223 0.092 0.000 2.127 584 L HA -0.168 4.168 4.340 -0.007 0.000 0.211 584 L C 2.724 179.666 176.870 0.121 0.000 1.089 584 L CA 1.168 56.102 54.840 0.157 0.000 0.757 584 L CB -0.666 41.547 42.059 0.257 0.000 0.899 584 L HN 0.343 nan 8.230 nan 0.000 0.434 585 A N -0.088 122.680 122.820 -0.087 0.000 1.968 585 A HA -0.210 4.106 4.320 -0.007 0.000 0.217 585 A C 2.056 179.456 177.584 -0.307 0.000 1.169 585 A CA 1.900 53.619 52.037 -0.530 0.000 0.638 585 A CB -0.564 17.867 19.000 -0.950 0.000 0.812 585 A HN 0.425 nan 8.150 nan 0.000 0.446 586 N N 0.220 118.795 118.700 -0.207 0.000 2.216 586 N HA -0.108 4.628 4.740 -0.007 0.000 0.183 586 N C 0.996 176.396 175.510 -0.184 0.000 1.017 586 N CA 1.421 54.325 53.050 -0.243 0.000 0.861 586 N CB -0.170 38.177 38.487 -0.233 0.000 0.986 586 N HN 0.360 nan 8.380 nan 0.000 0.428 587 D N -0.395 119.945 120.400 -0.101 0.000 2.219 587 D HA -0.131 4.505 4.640 -0.007 0.000 0.205 587 D C 1.646 177.900 176.300 -0.076 0.000 0.970 587 D CA 0.703 54.662 54.000 -0.068 0.000 0.851 587 D CB -0.130 40.659 40.800 -0.019 0.000 0.943 587 D HN 0.339 nan 8.370 nan 0.000 0.488 588 Q N 0.364 120.119 119.800 -0.075 0.000 2.137 588 Q HA -0.024 4.312 4.340 -0.007 0.000 0.198 588 Q C 1.950 177.861 176.000 -0.150 0.000 0.960 588 Q CA 0.490 56.258 55.803 -0.059 0.000 0.847 588 Q CB -0.350 28.399 28.738 0.019 0.000 0.915 588 Q HN 0.218 nan 8.270 nan 0.000 0.448 589 L N 0.314 121.393 121.223 -0.239 0.000 2.017 589 L HA -0.130 4.206 4.340 -0.007 0.000 0.208 589 L C 2.166 178.666 176.870 -0.617 0.000 1.073 589 L CA 1.786 56.376 54.840 -0.417 0.000 0.745 589 L CB -0.478 41.343 42.059 -0.396 0.000 0.894 589 L HN 0.130 nan 8.230 nan 0.000 0.432 590 R N -0.526 119.749 120.500 -0.374 0.000 2.122 590 R HA -0.237 4.099 4.340 -0.007 0.000 0.236 590 R C 2.224 178.465 176.300 -0.099 0.000 1.129 590 R CA 1.794 57.783 56.100 -0.184 0.000 0.925 590 R CB -0.960 29.307 30.300 -0.056 0.000 0.850 590 R HN 0.563 nan 8.270 nan 0.000 0.431 591 A N 1.169 123.942 122.820 -0.078 0.000 1.958 591 A HA -0.189 4.127 4.320 -0.007 0.000 0.221 591 A C 2.232 179.806 177.584 -0.017 0.000 1.178 591 A CA 1.450 53.472 52.037 -0.025 0.000 0.642 591 A CB -0.633 18.354 19.000 -0.021 0.000 0.816 591 A HN 0.244 nan 8.150 nan 0.000 0.453 592 L N -2.227 118.944 121.223 -0.087 0.000 2.056 592 L HA -0.194 4.142 4.340 -0.007 0.000 0.207 592 L C 2.616 179.550 176.870 0.106 0.000 1.078 592 L CA 1.511 56.325 54.840 -0.043 0.000 0.749 592 L CB -0.831 41.169 42.059 -0.098 0.000 0.901 592 L HN 0.542 nan 8.230 nan 0.000 0.433 593 Y N -0.214 120.165 120.300 0.132 0.000 2.081 593 Y HA -0.335 4.211 4.550 -0.007 0.000 0.280 593 Y C 3.002 179.032 175.900 0.216 0.000 1.163 593 Y CA 0.997 59.258 58.100 0.268 0.000 1.135 593 Y CB -0.347 38.236 38.460 0.204 0.000 0.970 593 Y HN 0.152 nan 8.280 nan 0.000 0.498 594 S N -0.242 115.623 115.700 0.276 0.000 2.400 594 S HA -0.233 4.233 4.470 -0.007 0.000 0.232 594 S C 1.794 176.466 174.600 0.121 0.000 1.025 594 S CA 1.333 59.639 58.200 0.178 0.000 0.993 594 S CB -0.288 62.978 63.200 0.111 0.000 0.808 594 S HN 0.499 nan 8.310 nan 0.000 0.478 595 Q N -0.049 119.802 119.800 0.085 0.000 2.096 595 Q HA 0.031 4.367 4.340 -0.007 0.000 0.197 595 Q C 2.196 178.197 176.000 0.001 0.000 0.964 595 Q CA 0.829 56.652 55.803 0.033 0.000 0.838 595 Q CB -0.291 28.451 28.738 0.007 0.000 0.906 595 Q HN 0.364 nan 8.270 nan 0.000 0.444 596 L N 1.116 122.328 121.223 -0.019 0.000 2.191 596 L HA -0.164 4.172 4.340 -0.007 0.000 0.212 596 L C 2.293 179.047 176.870 -0.193 0.000 1.103 596 L CA 1.322 56.042 54.840 -0.199 0.000 0.769 596 L CB -0.336 41.479 42.059 -0.407 0.000 0.908 596 L HN 0.045 nan 8.230 nan 0.000 0.438 597 R N 0.795 121.314 120.500 0.032 0.000 2.122 597 R HA -0.157 4.179 4.340 -0.007 0.000 0.236 597 R C -0.595 175.734 176.300 0.049 0.000 1.129 597 R CA 2.459 58.650 56.100 0.153 0.000 0.925 597 R CB -2.300 28.112 30.300 0.186 0.000 0.850 597 R HN 0.329 nan 8.270 nan 0.000 0.431 598 P HA -0.028 nan 4.420 nan 0.000 0.231 598 P C 0.015 177.325 177.300 0.016 0.000 1.158 598 P CA 1.061 64.173 63.100 0.021 0.000 0.763 598 P CB -0.083 31.630 31.700 0.021 0.000 0.805 599 N N -0.671 118.030 118.700 0.003 0.000 2.250 599 N HA 0.111 4.848 4.740 -0.007 0.000 0.190 599 N C 1.680 177.185 175.510 -0.007 0.000 1.116 599 N CA 0.451 53.547 53.050 0.076 0.000 0.881 599 N CB -0.027 38.545 38.487 0.141 0.000 1.006 599 N HN 0.020 nan 8.380 nan 0.000 0.491 600 A N 1.356 124.107 122.820 -0.115 0.000 1.903 600 A HA -0.187 4.129 4.320 -0.007 0.000 0.219 600 A C 2.357 179.904 177.584 -0.063 0.000 1.191 600 A CA 2.301 54.244 52.037 -0.157 0.000 0.638 600 A CB -0.908 18.049 19.000 -0.071 0.000 0.823 600 A HN 0.195 nan 8.150 nan 0.000 0.451 601 V N -2.329 117.565 119.914 -0.034 0.000 2.719 601 V HA -0.076 4.040 4.120 -0.007 0.000 0.252 601 V C 2.062 178.106 176.094 -0.084 0.000 1.065 601 V CA 2.571 64.837 62.300 -0.057 0.000 1.086 601 V CB -0.559 31.226 31.823 -0.063 0.000 0.700 601 V HN 0.400 nan 8.190 nan 0.000 0.467 602 S N 0.871 116.543 115.700 -0.046 0.000 2.387 602 S HA 0.068 4.534 4.470 -0.007 0.000 0.226 602 S C 1.818 176.448 174.600 0.050 0.000 1.026 602 S CA 1.722 59.895 58.200 -0.045 0.000 0.972 602 S CB -0.498 62.600 63.200 -0.169 0.000 0.814 602 S HN 0.617 nan 8.310 nan 0.000 0.477 603 L N 1.614 122.900 121.223 0.105 0.000 2.189 603 L HA -0.117 4.219 4.340 -0.007 0.000 0.214 603 L C 2.270 178.853 176.870 -0.479 0.000 1.097 603 L CA 1.040 55.827 54.840 -0.088 0.000 0.764 603 L CB -0.688 41.254 42.059 -0.196 0.000 0.900 603 L HN 0.367 nan 8.230 nan 0.000 0.436 604 V N -5.841 113.750 119.914 -0.538 0.000 3.307 604 V HA 0.047 4.163 4.120 -0.007 0.000 0.253 604 V C 1.710 177.375 176.094 -0.716 0.000 1.149 604 V CA 0.543 62.238 62.300 -1.009 0.000 1.112 604 V CB -0.176 31.462 31.823 -0.307 0.000 0.777 604 V HN 0.156 nan 8.190 nan 0.000 0.464 605 D N 2.180 122.372 120.400 -0.346 0.000 2.178 605 D HA -0.042 4.594 4.640 -0.007 0.000 0.201 605 D C 2.178 178.350 176.300 -0.213 0.000 0.980 605 D CA 1.826 55.734 54.000 -0.154 0.000 0.842 605 D CB -0.127 40.643 40.800 -0.050 0.000 0.948 605 D HN 0.595 nan 8.370 nan 0.000 0.472 606 A N 0.109 122.723 122.820 -0.343 0.000 2.121 606 A HA -0.114 4.202 4.320 -0.007 0.000 0.218 606 A C 1.446 178.853 177.584 -0.295 0.000 1.154 606 A CA 0.497 52.407 52.037 -0.211 0.000 0.679 606 A CB -0.743 18.216 19.000 -0.068 0.000 0.795 606 A HN 0.112 nan 8.150 nan 0.000 0.458 607 F N -0.653 118.965 119.950 -0.553 0.000 2.502 607 F HA 0.028 4.551 4.527 -0.007 0.000 0.298 607 F C 1.234 176.640 175.800 -0.658 0.000 1.111 607 F CA 0.121 57.549 58.000 -0.952 0.000 1.445 607 F CB -1.404 36.923 39.000 -1.122 0.000 1.081 607 F HN 0.408 nan 8.300 nan 0.000 0.558 608 N N -0.704 117.899 118.700 -0.161 0.000 2.735 608 N HA -0.286 4.450 4.740 -0.007 0.000 0.248 608 N C -0.760 174.733 175.510 -0.028 0.000 1.083 608 N CA 0.289 53.327 53.050 -0.019 0.000 0.703 608 N CB -1.915 36.660 38.487 0.147 0.000 1.005 608 N HN 0.393 nan 8.380 nan 0.000 0.550 609 Y N 0.149 120.569 120.300 0.201 0.000 2.359 609 Y HA 0.187 4.733 4.550 -0.007 0.000 0.330 609 Y C 1.715 177.715 175.900 0.166 0.000 1.143 609 Y CA -0.137 58.095 58.100 0.220 0.000 1.318 609 Y CB 0.678 39.354 38.460 0.360 0.000 1.234 609 Y HN 0.175 nan 8.280 nan 0.000 0.522 610 T N -1.695 113.045 114.554 0.310 0.000 2.868 610 T HA 0.034 4.380 4.350 -0.007 0.000 0.292 610 T C 0.681 175.544 174.700 0.272 0.000 1.028 610 T CA -0.784 61.442 62.100 0.211 0.000 1.059 610 T CB 0.913 69.876 68.868 0.159 0.000 0.991 610 T HN 0.568 nan 8.240 nan 0.000 0.531 611 D N -0.323 120.199 120.400 0.202 0.000 2.149 611 D HA -0.160 4.476 4.640 -0.007 0.000 0.198 611 D C 1.735 178.149 176.300 0.190 0.000 0.990 611 D CA 1.343 55.453 54.000 0.184 0.000 0.839 611 D CB -0.494 40.395 40.800 0.147 0.000 0.948 611 D HN 0.814 nan 8.370 nan 0.000 0.460 612 H N -0.267 118.880 119.070 0.129 0.000 2.319 612 H HA -0.220 4.332 4.556 -0.007 0.000 0.299 612 H C 2.030 177.460 175.328 0.171 0.000 1.092 612 H CA 1.521 57.648 56.048 0.131 0.000 1.302 612 H CB -0.587 29.253 29.762 0.131 0.000 1.373 612 H HN 0.197 nan 8.280 nan 0.000 0.497 613 Y N 0.598 121.077 120.300 0.299 0.000 2.181 613 Y HA -0.141 4.405 4.550 -0.007 0.000 0.288 613 Y C 2.513 178.430 175.900 0.028 0.000 1.146 613 Y CA 1.374 59.602 58.100 0.214 0.000 1.164 613 Y CB -0.489 38.150 38.460 0.298 0.000 0.982 613 Y HN 0.237 nan 8.280 nan 0.000 0.515 614 L N 0.294 121.550 121.223 0.056 0.000 2.418 614 L HA 0.226 4.562 4.340 -0.007 0.000 0.218 614 L C 1.667 178.467 176.870 -0.116 0.000 1.125 614 L CA 1.293 56.076 54.840 -0.094 0.000 0.835 614 L CB -1.010 41.089 42.059 0.067 0.000 0.953 614 L HN 0.359 nan 8.230 nan 0.000 0.454 615 G N 0.466 109.215 108.800 -0.085 0.000 2.441 615 G HA2 -0.315 3.642 3.960 -0.007 0.000 0.298 615 G HA3 -0.315 3.642 3.960 -0.007 0.000 0.298 615 G C 0.296 175.154 174.900 -0.069 0.000 0.949 615 G CA 0.860 45.903 45.100 -0.096 0.000 1.072 615 G HN 0.584 nan 8.290 nan 0.000 0.512 616 S N -1.214 114.466 115.700 -0.034 0.000 2.647 616 S HA 0.579 5.045 4.470 -0.007 0.000 0.300 616 S C 1.397 175.992 174.600 -0.008 0.000 1.129 616 S CA -0.616 57.565 58.200 -0.031 0.000 1.029 616 S CB 1.035 64.219 63.200 -0.025 0.000 1.007 616 S HN 0.239 nan 8.310 nan 0.000 0.484 617 I N 4.592 125.149 120.570 -0.023 0.000 2.252 617 I HA -0.149 4.017 4.170 -0.007 0.000 0.245 617 I C 1.899 178.003 176.117 -0.021 0.000 1.102 617 I CA 1.185 62.477 61.300 -0.013 0.000 1.385 617 I CB -0.125 37.861 38.000 -0.023 0.000 1.064 617 I HN 0.670 nan 8.210 nan 0.000 0.414 618 L N 0.272 121.455 121.223 -0.068 0.000 2.187 618 L HA -0.127 4.209 4.340 -0.007 0.000 0.213 618 L C 2.038 178.933 176.870 0.043 0.000 1.100 618 L CA 1.253 56.041 54.840 -0.087 0.000 0.765 618 L CB -0.859 40.997 42.059 -0.338 0.000 0.904 618 L HN 0.346 nan 8.230 nan 0.000 0.437 619 G N -0.609 108.215 108.800 0.039 0.000 3.502 619 G HA2 0.123 4.079 3.960 -0.007 0.000 0.267 619 G HA3 0.123 4.079 3.960 -0.007 0.000 0.267 619 G C 0.471 175.432 174.900 0.100 0.000 1.090 619 G CA -0.528 44.620 45.100 0.081 0.000 0.795 619 G HN 0.117 nan 8.290 nan 0.000 0.535 620 R N -0.251 120.304 120.500 0.091 0.000 2.583 620 R HA -0.041 4.295 4.340 -0.007 0.000 0.274 620 R C 0.989 177.385 176.300 0.160 0.000 0.998 620 R CA -0.302 55.874 56.100 0.127 0.000 1.081 620 R CB 0.380 30.745 30.300 0.108 0.000 0.940 620 R HN 0.366 nan 8.270 nan 0.000 0.413 621 Y N 2.812 123.157 120.300 0.076 0.000 2.181 621 Y HA -0.317 4.229 4.550 -0.007 0.000 0.284 621 Y C 1.686 177.620 175.900 0.056 0.000 1.179 621 Y CA 2.487 60.626 58.100 0.065 0.000 1.179 621 Y CB 0.051 38.547 38.460 0.060 0.000 0.973 621 Y HN 0.729 nan 8.280 nan 0.000 0.519 622 D N -1.818 118.701 120.400 0.198 0.000 2.339 622 D HA 0.116 4.752 4.640 -0.007 0.000 0.217 622 D C 1.752 178.134 176.300 0.136 0.000 1.050 622 D CA 0.755 54.839 54.000 0.140 0.000 0.856 622 D CB -0.455 40.458 40.800 0.188 0.000 0.922 622 D HN 0.415 nan 8.370 nan 0.000 0.518 623 G N 0.855 109.719 108.800 0.106 0.000 2.168 623 G HA2 -0.368 3.589 3.960 -0.007 0.000 0.263 623 G HA3 -0.368 3.589 3.960 -0.007 0.000 0.263 623 G C 0.423 175.376 174.900 0.089 0.000 0.977 623 G CA 0.213 45.370 45.100 0.096 0.000 0.659 623 G HN 0.517 nan 8.290 nan 0.000 0.533 624 N N 0.706 119.503 118.700 0.162 0.000 3.254 624 N HA 0.368 5.104 4.740 -0.007 0.000 0.308 624 N C 1.635 177.113 175.510 -0.054 0.000 1.281 624 N CA 0.537 53.623 53.050 0.060 0.000 1.212 624 N CB 0.135 38.764 38.487 0.238 0.000 1.478 624 N HN 0.187 nan 8.380 nan 0.000 0.548 625 V N 1.333 121.131 119.914 -0.193 0.000 2.221 625 V HA -0.247 3.869 4.120 -0.007 0.000 0.240 625 V C 1.345 177.345 176.094 -0.158 0.000 1.041 625 V CA 1.637 63.807 62.300 -0.218 0.000 0.991 625 V CB -1.021 30.596 31.823 -0.343 0.000 0.634 625 V HN 0.497 nan 8.190 nan 0.000 0.450 626 Y N 0.541 120.836 120.300 -0.008 0.000 2.114 626 Y HA -0.168 4.378 4.550 -0.007 0.000 0.282 626 Y C 0.301 176.219 175.900 0.031 0.000 1.165 626 Y CA 1.478 59.571 58.100 -0.013 0.000 1.148 626 Y CB -2.121 36.323 38.460 -0.026 0.000 0.972 626 Y HN 0.398 nan 8.280 nan 0.000 0.504 627 P HA -0.151 nan 4.420 nan 0.000 0.217 627 P C 1.071 178.483 177.300 0.187 0.000 1.150 627 P CA 1.523 64.715 63.100 0.152 0.000 0.832 627 P CB 0.031 31.785 31.700 0.090 0.000 0.787 628 K N -0.217 120.257 120.400 0.123 0.000 2.026 628 K HA -0.060 4.256 4.320 -0.007 0.000 0.208 628 K C 2.207 178.864 176.600 0.096 0.000 1.048 628 K CA 1.053 57.404 56.287 0.106 0.000 0.929 628 K CB -1.234 31.308 32.500 0.069 0.000 0.713 628 K HN 0.246 nan 8.250 nan 0.000 0.439 629 L N -0.073 121.195 121.223 0.076 0.000 1.990 629 L HA -0.262 4.074 4.340 -0.007 0.000 0.213 629 L C 2.627 179.535 176.870 0.063 0.000 1.072 629 L CA 1.717 56.577 54.840 0.034 0.000 0.755 629 L CB -0.670 41.385 42.059 -0.006 0.000 0.889 629 L HN 0.125 nan 8.230 nan 0.000 0.432 630 Y N 0.715 121.042 120.300 0.046 0.000 2.207 630 Y HA -0.316 4.230 4.550 -0.007 0.000 0.287 630 Y C 2.714 178.722 175.900 0.180 0.000 1.156 630 Y CA 2.143 60.302 58.100 0.098 0.000 1.182 630 Y CB -0.052 38.502 38.460 0.157 0.000 0.979 630 Y HN 0.308 nan 8.280 nan 0.000 0.521 631 E N -0.173 120.198 120.200 0.285 0.000 2.158 631 E HA -0.129 4.217 4.350 -0.007 0.000 0.191 631 E C 2.226 178.905 176.600 0.131 0.000 0.982 631 E CA 0.813 57.380 56.400 0.279 0.000 0.823 631 E CB -0.279 29.567 29.700 0.243 0.000 0.766 631 E HN 0.474 nan 8.360 nan 0.000 0.468 632 A N 1.854 124.695 122.820 0.035 0.000 1.892 632 A HA -0.174 4.142 4.320 -0.007 0.000 0.218 632 A C 2.528 180.022 177.584 -0.149 0.000 1.188 632 A CA 2.149 54.164 52.037 -0.036 0.000 0.631 632 A CB -1.040 17.934 19.000 -0.043 0.000 0.822 632 A HN 0.459 nan 8.150 nan 0.000 0.447 633 A N -1.157 121.467 122.820 -0.328 0.000 1.917 633 A HA -0.223 4.093 4.320 -0.007 0.000 0.219 633 A C 1.944 179.148 177.584 -0.633 0.000 1.182 633 A CA 1.576 53.261 52.037 -0.587 0.000 0.633 633 A CB -1.088 17.351 19.000 -0.935 0.000 0.819 633 A HN 0.798 nan 8.150 nan 0.000 0.448 634 W N -0.261 120.950 121.300 -0.149 0.000 2.525 634 W HA 0.043 4.699 4.660 -0.006 0.000 0.259 634 W C 1.955 178.439 176.519 -0.057 0.000 1.253 634 W CA 0.942 58.223 57.345 -0.107 0.000 1.262 634 W CB 0.056 29.452 29.460 -0.106 0.000 1.122 634 W HN 0.212 nan 8.180 nan 0.000 0.607 635 K N 0.273 120.707 120.400 0.057 0.000 2.459 635 K HA -0.066 4.250 4.320 -0.007 0.000 0.193 635 K C 0.585 177.186 176.600 0.002 0.000 1.030 635 K CA 0.258 56.571 56.287 0.043 0.000 1.026 635 K CB -0.117 32.401 32.500 0.029 0.000 0.809 635 K HN -0.009 nan 8.250 nan 0.000 0.504 636 D N 1.338 121.710 120.400 -0.047 0.000 2.389 636 D HA 0.003 4.639 4.640 -0.007 0.000 0.247 636 D C -1.616 174.675 176.300 -0.015 0.000 1.128 636 D CA -1.790 52.180 54.000 -0.049 0.000 0.884 636 D CB 1.483 42.225 40.800 -0.096 0.000 1.194 636 D HN -0.099 nan 8.370 nan 0.000 0.441 637 P HA -0.133 nan 4.420 nan 0.000 0.218 637 P C 1.837 179.146 177.300 0.015 0.000 1.148 637 P CA 0.739 63.847 63.100 0.013 0.000 0.822 637 P CB 0.262 31.969 31.700 0.013 0.000 0.784 638 L N -0.763 120.461 121.223 0.002 0.000 2.265 638 L HA -0.104 4.232 4.340 -0.007 0.000 0.215 638 L C 1.641 178.519 176.870 0.013 0.000 1.117 638 L CA 1.105 55.947 54.840 0.004 0.000 0.782 638 L CB -0.763 41.288 42.059 -0.012 0.000 0.914 638 L HN 0.024 nan 8.230 nan 0.000 0.441 639 N N -0.491 118.221 118.700 0.021 0.000 2.280 639 N HA -0.048 4.688 4.740 -0.007 0.000 0.192 639 N C 1.501 177.081 175.510 0.117 0.000 1.109 639 N CA 0.256 53.359 53.050 0.088 0.000 0.855 639 N CB 0.247 38.791 38.487 0.094 0.000 0.974 639 N HN 0.243 nan 8.380 nan 0.000 0.482 640 K N 0.884 121.326 120.400 0.070 0.000 2.209 640 K HA -0.046 4.270 4.320 -0.007 0.000 0.204 640 K C 0.580 177.211 176.600 0.052 0.000 1.048 640 K CA 0.660 56.983 56.287 0.060 0.000 0.940 640 K CB 0.249 32.774 32.500 0.042 0.000 0.729 640 K HN 0.269 nan 8.250 nan 0.000 0.451 641 S N -1.632 114.096 115.700 0.047 0.000 2.806 641 S HA 0.247 4.713 4.470 -0.007 0.000 0.306 641 S C 0.147 174.769 174.600 0.036 0.000 1.167 641 S CA -0.937 57.285 58.200 0.037 0.000 0.847 641 S CB 1.259 64.473 63.200 0.024 0.000 1.216 641 S HN -0.032 nan 8.310 nan 0.000 0.532 642 D N -0.024 120.385 120.400 0.014 0.000 2.271 642 D HA 0.196 4.832 4.640 -0.007 0.000 0.206 642 D C 0.138 176.396 176.300 -0.071 0.000 0.967 642 D CA 0.840 54.835 54.000 -0.007 0.000 0.867 642 D CB 0.062 40.855 40.800 -0.012 0.000 0.960 642 D HN 0.379 nan 8.370 nan 0.000 0.509 643 I N 1.621 122.144 120.570 -0.079 0.000 2.321 643 I HA 0.295 4.461 4.170 -0.007 0.000 0.291 643 I C 0.567 176.645 176.117 -0.066 0.000 0.998 643 I CA -1.538 59.671 61.300 -0.151 0.000 1.227 643 I CB 0.508 38.413 38.000 -0.158 0.000 1.368 643 I HN -0.251 nan 8.210 nan 0.000 0.466 644 A N 5.692 128.486 122.820 -0.043 0.000 2.425 644 A HA 0.104 4.420 4.320 -0.007 0.000 0.249 644 A C 0.376 177.990 177.584 0.050 0.000 1.084 644 A CA -0.349 51.705 52.037 0.029 0.000 0.781 644 A CB 0.035 19.076 19.000 0.069 0.000 1.019 644 A HN 0.733 nan 8.150 nan 0.000 0.490 645 D N 0.674 121.103 120.400 0.049 0.000 2.493 645 D HA 0.337 4.973 4.640 -0.007 0.000 0.240 645 D C 1.261 177.605 176.300 0.074 0.000 1.142 645 D CA 2.175 56.206 54.000 0.051 0.000 0.872 645 D CB 0.791 41.620 40.800 0.049 0.000 1.173 645 D HN 0.912 nan 8.370 nan 0.000 0.467 646 G N 3.372 112.198 108.800 0.043 0.000 2.659 646 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.202 646 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.202 646 G C 0.922 175.807 174.900 -0.026 0.000 1.186 646 G CA 0.159 45.298 45.100 0.065 0.000 0.783 646 G HN 0.520 nan 8.290 nan 0.000 0.521 647 F N 1.723 121.611 119.950 -0.104 0.000 2.032 647 F HA -0.151 4.373 4.527 -0.007 0.000 0.297 647 F C 2.589 178.289 175.800 -0.165 0.000 1.125 647 F CA 3.109 61.013 58.000 -0.160 0.000 1.202 647 F CB -0.380 38.453 39.000 -0.280 0.000 0.958 647 F HN 0.426 nan 8.300 nan 0.000 0.491 648 H N -1.459 117.701 119.070 0.149 0.000 2.462 648 H HA -0.094 4.458 4.556 -0.006 0.000 0.292 648 H C 2.176 177.423 175.328 -0.136 0.000 1.049 648 H CA 1.116 57.198 56.048 0.056 0.000 1.334 648 H CB -0.087 29.734 29.762 0.098 0.000 1.404 648 H HN 0.394 nan 8.280 nan 0.000 0.544 649 E N 0.025 120.118 120.200 -0.179 0.000 2.072 649 E HA -0.135 4.211 4.350 -0.007 0.000 0.190 649 E C 0.879 177.205 176.600 -0.457 0.000 0.982 649 E CA 1.182 57.326 56.400 -0.426 0.000 0.803 649 E CB 0.222 29.459 29.700 -0.772 0.000 0.755 649 E HN 0.612 nan 8.360 nan 0.000 0.453 650 Y N -1.759 118.485 120.300 -0.093 0.000 2.609 650 Y HA 0.108 4.654 4.550 -0.006 0.000 0.281 650 Y C 1.871 177.632 175.900 -0.232 0.000 1.132 650 Y CA -0.447 57.577 58.100 -0.127 0.000 1.264 650 Y CB 0.362 38.765 38.460 -0.095 0.000 1.325 650 Y HN -0.047 nan 8.280 nan 0.000 0.514 651 I N 0.098 120.470 120.570 -0.329 0.000 2.852 651 I HA -0.029 4.137 4.170 -0.007 0.000 0.264 651 I C 2.370 178.143 176.117 -0.574 0.000 1.179 651 I CA 0.825 61.795 61.300 -0.550 0.000 1.480 651 I CB -0.325 37.213 38.000 -0.770 0.000 1.111 651 I HN 0.038 nan 8.210 nan 0.000 0.441 652 R N 0.949 121.116 120.500 -0.555 0.000 2.073 652 R HA -0.122 4.214 4.340 -0.007 0.000 0.234 652 R C -0.465 175.807 176.300 -0.048 0.000 1.134 652 R CA 1.625 57.629 56.100 -0.160 0.000 0.952 652 R CB -1.149 29.242 30.300 0.152 0.000 0.850 652 R HN 0.220 nan 8.270 nan 0.000 0.433 653 P HA -0.097 nan 4.420 nan 0.000 0.218 653 P C 1.557 178.847 177.300 -0.017 0.000 1.149 653 P CA 1.689 64.781 63.100 -0.013 0.000 0.817 653 P CB -0.183 31.516 31.700 -0.002 0.000 0.785 654 L N -0.913 120.285 121.223 -0.043 0.000 2.083 654 L HA -0.044 4.293 4.340 -0.007 0.000 0.209 654 L C 2.796 179.656 176.870 -0.017 0.000 1.083 654 L CA 2.674 57.496 54.840 -0.030 0.000 0.752 654 L CB -2.422 39.611 42.059 -0.044 0.000 0.899 654 L HN 0.083 nan 8.230 nan 0.000 0.433 655 L N -0.252 120.959 121.223 -0.020 0.000 2.044 655 L HA 0.420 4.756 4.340 -0.007 0.000 0.205 655 L C 2.199 179.086 176.870 0.028 0.000 1.075 655 L CA 2.614 57.465 54.840 0.019 0.000 0.747 655 L CB -1.844 40.252 42.059 0.061 0.000 0.903 655 L HN 0.865 nan 8.230 nan 0.000 0.435 656 K N 0.000 120.418 120.400 0.030 0.000 2.780 656 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 656 K CA 0.000 56.305 56.287 0.030 0.000 0.838 656 K CB 0.000 32.524 32.500 0.040 0.000 1.064 656 K HN 0.000 nan 8.250 nan 0.000 0.543