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 2dln_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTDKIAVLLG GTSAEREVSL NSGAAVLAGL REGGIDAYPV DPKEVDVTQL DATA SEQUENCE KSMGFQKVFI ALHGRGGEDG TLQGMLELMG LPYTGSGVMA SALSMDKLRS DATA SEQUENCE KLLWQGAGLP VAPWVALTRA EFEKGLSDKQ LAEISALGLP VIVKPSREGS DATA SEQUENCE SVGMSKVVAE NALQDALRLA FQHDEEVLIE KWLSGPEFTV AILGEEILPS DATA SEQUENCE IRIQPSGTFY DYEAKYLSDE TQYFCPAGLE ASQEANLQAL VLKAWTTLGC DATA SEQUENCE KGWGRIDVML DSDGQFYLLE ANTSPGMTSH SLVPMAARQA GMSFSQLVVR DATA SEQUENCE ILELAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.345 55.300 0.074 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 T N -0.612 113.975 114.554 0.054 0.000 12.655 2 T HA -0.229 4.122 4.350 0.002 0.000 0.417 2 T C 0.181 174.922 174.700 0.069 0.000 1.457 2 T CA 1.914 64.035 62.100 0.036 0.000 2.398 2 T CB -1.339 67.546 68.868 0.029 0.000 2.819 2 T HN 0.823 nan 8.240 nan 0.000 0.750 3 D N 3.170 123.622 120.400 0.088 0.000 2.845 3 D HA 0.429 5.070 4.640 0.002 0.000 0.235 3 D C -0.098 176.309 176.300 0.177 0.000 1.158 3 D CA 0.029 54.098 54.000 0.115 0.000 0.990 3 D CB 0.113 40.963 40.800 0.084 0.000 1.094 3 D HN 0.343 nan 8.370 nan 0.000 0.486 4 K N 1.033 121.578 120.400 0.242 0.000 2.276 4 K HA 0.371 4.693 4.320 0.002 0.000 0.285 4 K C -0.409 176.547 176.600 0.594 0.000 1.062 4 K CA -0.456 56.108 56.287 0.462 0.000 0.918 4 K CB 0.985 33.678 32.500 0.323 0.000 1.055 4 K HN 0.150 nan 8.250 nan 0.000 0.477 5 I N 2.307 123.181 120.570 0.507 0.000 2.498 5 I HA 0.398 4.570 4.170 0.002 0.000 0.301 5 I C -0.394 175.808 176.117 0.142 0.000 0.984 5 I CA -0.209 61.272 61.300 0.301 0.000 1.204 5 I CB 1.893 39.994 38.000 0.169 0.000 1.362 5 I HN 0.640 nan 8.210 nan 0.000 0.471 6 A N 5.707 128.407 122.820 -0.200 0.000 2.318 6 A HA 0.744 5.065 4.320 0.002 0.000 0.324 6 A C -1.107 176.386 177.584 -0.152 0.000 1.170 6 A CA -0.504 51.196 52.037 -0.562 0.000 0.810 6 A CB 1.034 19.357 19.000 -1.129 0.000 1.198 6 A HN 0.397 nan 8.150 nan 0.000 0.484 7 V N 4.549 124.395 119.914 -0.112 0.000 2.275 7 V HA 0.205 4.326 4.120 0.002 0.000 0.272 7 V C -0.130 175.952 176.094 -0.019 0.000 1.028 7 V CA -0.181 62.108 62.300 -0.018 0.000 0.810 7 V CB 0.717 32.489 31.823 -0.085 0.000 1.043 7 V HN 0.756 nan 8.190 nan 0.000 0.453 8 L N 7.053 128.290 121.223 0.023 0.000 2.433 8 L HA 0.425 4.767 4.340 0.002 0.000 0.284 8 L C -0.014 176.862 176.870 0.010 0.000 1.120 8 L CA 0.262 55.105 54.840 0.005 0.000 0.879 8 L CB 0.028 42.092 42.059 0.008 0.000 1.232 8 L HN 0.600 nan 8.230 nan 0.000 0.454 9 L N 0.943 122.157 121.223 -0.015 0.000 2.279 9 L HA 1.031 5.373 4.340 0.002 0.000 0.262 9 L C 0.704 177.555 176.870 -0.031 0.000 1.019 9 L CA -0.282 54.539 54.840 -0.030 0.000 0.823 9 L CB 1.867 43.915 42.059 -0.019 0.000 1.358 9 L HN 0.595 nan 8.230 nan 0.000 0.432 10 G N 0.261 109.041 108.800 -0.035 0.000 2.609 10 G HA2 0.183 4.144 3.960 0.002 0.000 0.288 10 G HA3 0.183 4.144 3.960 0.002 0.000 0.288 10 G C 0.765 175.652 174.900 -0.021 0.000 1.211 10 G CA 0.461 45.549 45.100 -0.020 0.000 0.963 10 G HN 2.664 nan 8.290 nan 0.000 0.541 11 G N -2.542 106.251 108.800 -0.012 0.000 2.527 11 G HA2 0.350 4.311 3.960 0.002 0.000 0.227 11 G HA3 0.350 4.311 3.960 0.002 0.000 0.227 11 G C 0.930 175.831 174.900 0.002 0.000 1.291 11 G CA 2.055 47.151 45.100 -0.008 0.000 0.904 11 G HN 2.727 nan 8.290 nan 0.000 0.577 12 T N -2.621 111.937 114.554 0.008 0.000 3.399 12 T HA 0.650 5.001 4.350 0.002 0.000 0.305 12 T C 0.891 175.606 174.700 0.024 0.000 0.983 12 T CA 1.138 63.246 62.100 0.014 0.000 0.967 12 T CB -0.317 68.558 68.868 0.012 0.000 1.186 12 T HN 1.952 nan 8.240 nan 0.000 0.504 13 S N 0.788 116.507 115.700 0.032 0.000 2.632 13 S HA 0.741 5.213 4.470 0.002 0.000 0.267 13 S C 1.780 176.413 174.600 0.055 0.000 1.193 13 S CA -0.256 57.973 58.200 0.049 0.000 1.003 13 S CB 0.555 63.791 63.200 0.060 0.000 1.073 13 S HN 0.460 nan 8.310 nan 0.000 0.553 14 A N -0.406 122.456 122.820 0.069 0.000 2.119 14 A HA 0.120 4.441 4.320 0.002 0.000 0.216 14 A C 1.581 179.205 177.584 0.066 0.000 1.152 14 A CA 0.606 52.681 52.037 0.063 0.000 0.708 14 A CB -0.677 18.369 19.000 0.076 0.000 0.805 14 A HN 0.860 nan 8.150 nan 0.000 0.460 15 E N -0.687 119.569 120.200 0.094 0.000 2.444 15 E HA 0.061 4.413 4.350 0.002 0.000 0.191 15 E C 1.635 178.303 176.600 0.113 0.000 1.041 15 E CA -0.375 56.105 56.400 0.133 0.000 0.883 15 E CB 0.047 29.857 29.700 0.183 0.000 1.024 15 E HN 0.562 nan 8.360 nan 0.000 0.470 16 R N 1.648 122.188 120.500 0.067 0.000 2.119 16 R HA -0.226 4.115 4.340 0.002 0.000 0.246 16 R C 1.744 178.058 176.300 0.024 0.000 1.146 16 R CA 1.491 57.613 56.100 0.036 0.000 0.962 16 R CB 0.091 30.404 30.300 0.021 0.000 0.863 16 R HN 0.128 nan 8.270 nan 0.000 0.442 17 E N -0.186 120.023 120.200 0.014 0.000 2.216 17 E HA -0.088 4.263 4.350 0.002 0.000 0.192 17 E C 1.955 178.528 176.600 -0.045 0.000 0.988 17 E CA 1.004 57.397 56.400 -0.012 0.000 0.834 17 E CB 0.272 29.964 29.700 -0.013 0.000 0.772 17 E HN 0.267 nan 8.360 nan 0.000 0.479 18 V N 0.542 120.417 119.914 -0.065 0.000 2.379 18 V HA -0.187 3.934 4.120 0.002 0.000 0.245 18 V C 2.500 178.665 176.094 0.119 0.000 1.044 18 V CA 1.685 63.911 62.300 -0.123 0.000 1.036 18 V CB -0.618 31.035 31.823 -0.284 0.000 0.664 18 V HN 0.195 nan 8.190 nan 0.000 0.453 19 S N 0.063 115.865 115.700 0.169 0.000 2.359 19 S HA -0.174 4.298 4.470 0.002 0.000 0.224 19 S C 1.989 176.592 174.600 0.004 0.000 1.035 19 S CA 1.736 59.938 58.200 0.002 0.000 1.018 19 S CB -0.396 62.717 63.200 -0.145 0.000 0.876 19 S HN 0.519 nan 8.310 nan 0.000 0.448 20 L N 0.989 122.214 121.223 0.005 0.000 2.131 20 L HA -0.135 4.207 4.340 0.002 0.000 0.210 20 L C 2.295 179.168 176.870 0.006 0.000 1.092 20 L CA 1.607 56.446 54.840 -0.002 0.000 0.759 20 L CB -0.692 41.363 42.059 -0.007 0.000 0.903 20 L HN 0.452 nan 8.230 nan 0.000 0.435 21 N N -1.175 117.535 118.700 0.015 0.000 2.207 21 N HA -0.112 4.630 4.740 0.002 0.000 0.182 21 N C 1.956 177.504 175.510 0.063 0.000 1.020 21 N CA 1.052 54.112 53.050 0.017 0.000 0.858 21 N CB 0.106 38.586 38.487 -0.013 0.000 0.991 21 N HN 0.109 nan 8.380 nan 0.000 0.427 22 S N 0.072 115.858 115.700 0.144 0.000 2.356 22 S HA -0.097 4.375 4.470 0.002 0.000 0.223 22 S C 2.086 176.774 174.600 0.146 0.000 1.032 22 S CA 1.276 59.618 58.200 0.237 0.000 1.005 22 S CB -0.696 62.775 63.200 0.451 0.000 0.867 22 S HN 0.538 nan 8.310 nan 0.000 0.449 23 G N 1.192 110.036 108.800 0.074 0.000 2.422 23 G HA2 -0.061 3.901 3.960 0.002 0.000 0.218 23 G HA3 -0.061 3.901 3.960 0.002 0.000 0.218 23 G C 1.524 176.409 174.900 -0.026 0.000 1.146 23 G CA 0.907 46.013 45.100 0.010 0.000 0.769 23 G HN 0.576 nan 8.290 nan 0.000 0.547 24 A N 0.976 123.784 122.820 -0.020 0.000 1.930 24 A HA 0.329 4.651 4.320 0.002 0.000 0.217 24 A C 2.762 180.298 177.584 -0.081 0.000 1.175 24 A CA 2.115 54.124 52.037 -0.047 0.000 0.627 24 A CB -0.595 18.379 19.000 -0.043 0.000 0.815 24 A HN 0.683 nan 8.150 nan 0.000 0.443 25 A N -0.569 122.202 122.820 -0.082 0.000 1.872 25 A HA 0.066 4.387 4.320 0.002 0.000 0.214 25 A C 2.184 179.748 177.584 -0.034 0.000 1.187 25 A CA 1.571 53.490 52.037 -0.196 0.000 0.614 25 A CB -0.927 17.916 19.000 -0.260 0.000 0.826 25 A HN 0.372 nan 8.150 nan 0.000 0.442 26 V N -0.133 119.827 119.914 0.076 0.000 2.392 26 V HA -0.243 3.879 4.120 0.002 0.000 0.249 26 V C 2.475 178.466 176.094 -0.173 0.000 1.059 26 V CA 1.912 64.168 62.300 -0.073 0.000 1.051 26 V CB -0.880 30.663 31.823 -0.466 0.000 0.658 26 V HN 0.534 nan 8.190 nan 0.000 0.455 27 L N 0.784 121.918 121.223 -0.148 0.000 1.955 27 L HA -0.174 4.167 4.340 0.002 0.000 0.213 27 L C 2.548 179.356 176.870 -0.103 0.000 1.072 27 L CA 2.592 57.352 54.840 -0.133 0.000 0.755 27 L CB -0.993 41.007 42.059 -0.100 0.000 0.888 27 L HN 0.246 nan 8.230 nan 0.000 0.432 28 A N -0.921 121.846 122.820 -0.088 0.000 1.940 28 A HA -0.110 4.211 4.320 0.002 0.000 0.219 28 A C 2.307 179.867 177.584 -0.040 0.000 1.176 28 A CA 1.666 53.658 52.037 -0.076 0.000 0.631 28 A CB -1.579 17.363 19.000 -0.097 0.000 0.814 28 A HN 0.576 nan 8.150 nan 0.000 0.446 29 G N -0.175 108.631 108.800 0.010 0.000 2.421 29 G HA2 -0.187 3.775 3.960 0.002 0.000 0.216 29 G HA3 -0.187 3.775 3.960 0.002 0.000 0.216 29 G C 1.571 176.488 174.900 0.029 0.000 1.171 29 G CA 1.052 46.233 45.100 0.134 0.000 0.775 29 G HN 0.429 nan 8.290 nan 0.000 0.543 30 L N -0.332 120.866 121.223 -0.041 0.000 2.017 30 L HA -0.037 4.305 4.340 0.002 0.000 0.208 30 L C 3.207 180.043 176.870 -0.056 0.000 1.073 30 L CA 1.082 55.880 54.840 -0.070 0.000 0.745 30 L CB -0.303 41.679 42.059 -0.128 0.000 0.894 30 L HN 0.166 nan 8.230 nan 0.000 0.432 31 R N -0.253 120.206 120.500 -0.068 0.000 2.148 31 R HA -0.145 4.196 4.340 0.002 0.000 0.227 31 R C 2.047 178.321 176.300 -0.044 0.000 1.103 31 R CA 0.968 57.027 56.100 -0.068 0.000 0.983 31 R CB -0.133 30.117 30.300 -0.084 0.000 0.874 31 R HN 0.416 nan 8.270 nan 0.000 0.451 32 E N -0.410 119.771 120.200 -0.030 0.000 2.208 32 E HA -0.065 4.286 4.350 0.002 0.000 0.193 32 E C 1.473 178.066 176.600 -0.011 0.000 0.988 32 E CA 0.835 57.225 56.400 -0.017 0.000 0.828 32 E CB 0.158 29.856 29.700 -0.003 0.000 0.763 32 E HN 0.417 nan 8.360 nan 0.000 0.478 33 G N -0.561 108.231 108.800 -0.013 0.000 3.284 33 G HA2 0.219 4.180 3.960 0.002 0.000 0.236 33 G HA3 0.219 4.180 3.960 0.002 0.000 0.236 33 G C 0.865 175.756 174.900 -0.015 0.000 1.158 33 G CA 0.113 45.206 45.100 -0.012 0.000 0.774 33 G HN 0.324 nan 8.290 nan 0.000 0.545 34 G N 0.103 108.892 108.800 -0.019 0.000 2.176 34 G HA2 -0.275 3.686 3.960 0.002 0.000 0.252 34 G HA3 -0.275 3.686 3.960 0.002 0.000 0.252 34 G C 0.280 175.167 174.900 -0.021 0.000 1.024 34 G CA 0.284 45.372 45.100 -0.020 0.000 0.755 34 G HN 0.499 nan 8.290 nan 0.000 0.507 35 I N -0.080 120.471 120.570 -0.031 0.000 2.488 35 I HA 0.301 4.473 4.170 0.002 0.000 0.299 35 I C -0.063 176.013 176.117 -0.067 0.000 0.984 35 I CA -0.711 60.572 61.300 -0.029 0.000 1.250 35 I CB 1.400 39.390 38.000 -0.017 0.000 1.389 35 I HN -0.023 nan 8.210 nan 0.000 0.488 36 D N 4.943 125.311 120.400 -0.052 0.000 2.494 36 D HA 0.440 5.082 4.640 0.002 0.000 0.217 36 D C -0.493 175.681 176.300 -0.210 0.000 1.153 36 D CA -0.060 53.850 54.000 -0.150 0.000 0.954 36 D CB 0.482 41.265 40.800 -0.029 0.000 1.034 36 D HN 0.566 nan 8.370 nan 0.000 0.518 37 A N 3.341 125.965 122.820 -0.326 0.000 2.324 37 A HA 0.679 5.000 4.320 0.002 0.000 0.330 37 A C -1.288 176.025 177.584 -0.451 0.000 1.165 37 A CA -0.576 51.323 52.037 -0.231 0.000 0.813 37 A CB 0.675 19.590 19.000 -0.142 0.000 1.197 37 A HN 0.477 nan 8.150 nan 0.000 0.484 38 Y N 1.315 121.638 120.300 0.038 0.000 2.442 38 Y HA 0.496 5.047 4.550 0.002 0.000 0.344 38 Y C -2.363 173.511 175.900 -0.043 0.000 0.976 38 Y CA -2.496 55.633 58.100 0.048 0.000 1.040 38 Y CB 2.287 40.879 38.460 0.221 0.000 1.228 38 Y HN 0.487 nan 8.280 nan 0.000 0.451 39 P HA 0.185 nan 4.420 nan 0.000 0.282 39 P C -0.834 176.495 177.300 0.049 0.000 1.274 39 P CA -0.132 62.996 63.100 0.046 0.000 0.770 39 P CB 1.451 33.172 31.700 0.035 0.000 0.867 40 V N 4.061 123.971 119.914 -0.006 0.000 2.340 40 V HA 0.166 4.288 4.120 0.002 0.000 0.277 40 V C -0.069 176.018 176.094 -0.011 0.000 1.017 40 V CA -0.436 61.855 62.300 -0.015 0.000 0.820 40 V CB 1.221 32.986 31.823 -0.097 0.000 1.028 40 V HN 0.476 nan 8.190 nan 0.000 0.436 41 D N 6.914 127.316 120.400 0.004 0.000 2.313 41 D HA 0.334 4.975 4.640 0.002 0.000 0.239 41 D C -1.606 174.695 176.300 0.002 0.000 1.142 41 D CA -2.162 51.838 54.000 -0.001 0.000 0.847 41 D CB 2.421 43.222 40.800 0.003 0.000 1.082 41 D HN 0.179 nan 8.370 nan 0.000 0.480 42 P HA -0.109 nan 4.420 nan 0.000 0.223 42 P C 0.557 177.858 177.300 0.002 0.000 1.144 42 P CA 0.859 63.958 63.100 -0.002 0.000 0.783 42 P CB 0.123 31.818 31.700 -0.009 0.000 0.771 43 K N -0.232 120.170 120.400 0.002 0.000 2.745 43 K HA 0.034 4.356 4.320 0.002 0.000 0.223 43 K C 0.486 177.090 176.600 0.007 0.000 1.057 43 K CA 0.283 56.572 56.287 0.004 0.000 1.217 43 K CB -0.074 32.428 32.500 0.004 0.000 0.993 43 K HN 0.087 nan 8.250 nan 0.000 0.478 44 E N -1.357 118.848 120.200 0.009 0.000 3.301 44 E HA 0.042 4.394 4.350 0.002 0.000 0.279 44 E C -0.615 175.994 176.600 0.015 0.000 1.174 44 E CA -0.371 56.036 56.400 0.012 0.000 1.918 44 E CB 0.388 30.097 29.700 0.015 0.000 2.084 44 E HN -0.062 nan 8.360 nan 0.000 0.951 45 V N 3.013 122.939 119.914 0.020 0.000 2.843 45 V HA 0.047 4.168 4.120 0.002 0.000 0.305 45 V C -0.192 175.915 176.094 0.022 0.000 1.065 45 V CA 0.283 62.599 62.300 0.027 0.000 1.116 45 V CB 0.742 32.589 31.823 0.041 0.000 0.968 45 V HN 0.315 nan 8.190 nan 0.000 0.487 46 D N 2.083 122.498 120.400 0.024 0.000 2.313 46 D HA 0.256 4.897 4.640 0.002 0.000 0.239 46 D C 0.937 177.252 176.300 0.026 0.000 1.142 46 D CA -0.339 53.672 54.000 0.019 0.000 0.847 46 D CB 1.562 42.371 40.800 0.015 0.000 1.082 46 D HN 0.314 nan 8.370 nan 0.000 0.480 47 V N 1.713 121.638 119.914 0.018 0.000 2.828 47 V HA -0.197 3.924 4.120 0.002 0.000 0.260 47 V C 1.793 177.903 176.094 0.027 0.000 1.101 47 V CA 1.829 64.140 62.300 0.019 0.000 1.123 47 V CB -1.336 30.486 31.823 -0.001 0.000 0.704 47 V HN 0.558 nan 8.190 nan 0.000 0.493 48 T N 1.899 116.466 114.554 0.021 0.000 2.915 48 T HA -0.184 4.167 4.350 0.002 0.000 0.269 48 T C 1.601 176.319 174.700 0.031 0.000 1.071 48 T CA 1.816 63.929 62.100 0.021 0.000 1.132 48 T CB -0.369 68.507 68.868 0.013 0.000 0.878 48 T HN 0.900 nan 8.240 nan 0.000 0.479 49 Q N 0.748 120.571 119.800 0.038 0.000 2.247 49 Q HA 0.316 4.658 4.340 0.002 0.000 0.205 49 Q C 1.709 177.752 176.000 0.072 0.000 0.896 49 Q CA -0.082 55.746 55.803 0.041 0.000 0.950 49 Q CB -0.492 28.262 28.738 0.028 0.000 1.054 49 Q HN 0.392 nan 8.270 nan 0.000 0.482 50 L N 0.668 121.952 121.223 0.101 0.000 2.013 50 L HA -0.238 4.104 4.340 0.002 0.000 0.212 50 L C 2.401 179.386 176.870 0.190 0.000 1.073 50 L CA 1.622 56.573 54.840 0.186 0.000 0.753 50 L CB -0.253 41.889 42.059 0.138 0.000 0.890 50 L HN 0.229 nan 8.230 nan 0.000 0.432 51 K N -0.061 120.404 120.400 0.108 0.000 2.057 51 K HA -0.081 4.241 4.320 0.002 0.000 0.206 51 K C 1.920 178.535 176.600 0.025 0.000 1.050 51 K CA 1.432 57.764 56.287 0.074 0.000 0.935 51 K CB -0.149 32.383 32.500 0.054 0.000 0.715 51 K HN 0.064 nan 8.250 nan 0.000 0.439 52 S N 0.267 115.975 115.700 0.015 0.000 2.595 52 S HA -0.011 4.461 4.470 0.002 0.000 0.235 52 S C 1.090 175.655 174.600 -0.060 0.000 0.974 52 S CA 0.825 59.015 58.200 -0.017 0.000 0.942 52 S CB -0.207 62.989 63.200 -0.006 0.000 0.766 52 S HN 0.311 nan 8.310 nan 0.000 0.536 53 M N -0.145 119.401 119.600 -0.090 0.000 2.313 53 M HA 0.271 4.753 4.480 0.002 0.000 0.273 53 M C 1.218 177.232 176.300 -0.476 0.000 1.049 53 M CA 0.063 55.214 55.300 -0.249 0.000 1.004 53 M CB 0.675 33.156 32.600 -0.198 0.000 1.461 53 M HN 0.288 nan 8.290 nan 0.000 0.514 54 G N 1.339 109.967 108.800 -0.286 0.000 2.176 54 G HA2 -0.257 3.704 3.960 0.002 0.000 0.252 54 G HA3 -0.257 3.704 3.960 0.002 0.000 0.252 54 G C -0.330 174.418 174.900 -0.253 0.000 1.024 54 G CA -0.230 44.718 45.100 -0.254 0.000 0.755 54 G HN 0.381 nan 8.290 nan 0.000 0.507 55 F N 0.073 120.024 119.950 0.002 0.000 2.410 55 F HA 0.476 5.005 4.527 0.003 0.000 0.348 55 F C 1.453 177.283 175.800 0.051 0.000 1.106 55 F CA -0.687 57.337 58.000 0.040 0.000 1.163 55 F CB 1.363 40.394 39.000 0.052 0.000 1.129 55 F HN -0.055 nan 8.300 nan 0.000 0.516 56 Q N 1.642 121.590 119.800 0.246 0.000 2.302 56 Q HA 0.147 4.488 4.340 0.002 0.000 0.202 56 Q C 0.222 176.314 176.000 0.153 0.000 0.936 56 Q CA 0.819 56.715 55.803 0.155 0.000 0.886 56 Q CB 0.313 29.120 28.738 0.115 0.000 0.986 56 Q HN 0.624 nan 8.270 nan 0.000 0.487 57 K N -0.792 119.720 120.400 0.186 0.000 2.533 57 K HA 0.582 4.903 4.320 0.002 0.000 0.272 57 K C -1.590 175.100 176.600 0.150 0.000 0.985 57 K CA -0.584 55.792 56.287 0.147 0.000 0.876 57 K CB 2.647 35.216 32.500 0.115 0.000 1.452 57 K HN -0.255 nan 8.250 nan 0.000 0.439 58 V N 1.802 121.802 119.914 0.142 0.000 2.760 58 V HA 0.464 4.586 4.120 0.002 0.000 0.309 58 V C -1.342 174.858 176.094 0.177 0.000 1.077 58 V CA -0.879 61.499 62.300 0.130 0.000 0.910 58 V CB 1.581 33.473 31.823 0.115 0.000 1.008 58 V HN 0.646 nan 8.190 nan 0.000 0.424 59 F N 5.278 125.246 119.950 0.031 0.000 2.388 59 F HA 0.639 5.168 4.527 0.002 0.000 0.358 59 F C 0.002 175.840 175.800 0.063 0.000 1.122 59 F CA -1.089 56.937 58.000 0.042 0.000 1.056 59 F CB 0.964 39.959 39.000 -0.009 0.000 1.155 59 F HN 0.374 nan 8.300 nan 0.000 0.461 60 I N 6.741 127.448 120.570 0.228 0.000 2.322 60 I HA 0.295 4.466 4.170 0.002 0.000 0.292 60 I C 0.547 176.890 176.117 0.376 0.000 1.060 60 I CA -0.205 61.237 61.300 0.237 0.000 1.309 60 I CB 1.035 39.123 38.000 0.146 0.000 1.415 60 I HN 0.775 nan 8.210 nan 0.000 0.492 61 A N 7.826 130.830 122.820 0.308 0.000 2.637 61 A HA 0.477 4.799 4.320 0.002 0.000 0.293 61 A C 0.211 177.696 177.584 -0.165 0.000 1.216 61 A CA -0.288 51.893 52.037 0.240 0.000 0.956 61 A CB 0.122 19.268 19.000 0.242 0.000 1.174 61 A HN 0.611 nan 8.150 nan 0.000 0.525 62 L N 1.231 122.358 121.223 -0.160 0.000 2.343 62 L HA 0.462 4.804 4.340 0.002 0.000 0.275 62 L C -0.422 176.279 176.870 -0.281 0.000 1.056 62 L CA -0.729 53.954 54.840 -0.262 0.000 0.804 62 L CB 0.991 43.002 42.059 -0.080 0.000 1.203 62 L HN 0.360 nan 8.230 nan 0.000 0.440 63 H N 1.386 120.497 119.070 0.068 0.000 2.600 63 H HA 0.630 5.188 4.556 0.002 0.000 0.357 63 H C 0.370 175.722 175.328 0.040 0.000 1.106 63 H CA -0.051 56.031 56.048 0.056 0.000 1.193 63 H CB 1.850 31.652 29.762 0.067 0.000 1.594 63 H HN 0.805 nan 8.280 nan 0.000 0.526 64 G N 1.975 110.866 108.800 0.151 0.000 2.587 64 G HA2 -0.220 3.742 3.960 0.002 0.000 0.212 64 G HA3 -0.220 3.742 3.960 0.002 0.000 0.212 64 G C -0.548 174.381 174.900 0.049 0.000 1.327 64 G CA -0.982 44.170 45.100 0.087 0.000 0.898 64 G HN 0.604 nan 8.290 nan 0.000 0.551 65 R N 0.613 121.137 120.500 0.039 0.000 2.489 65 R HA 0.450 4.792 4.340 0.002 0.000 0.287 65 R C 1.519 177.830 176.300 0.017 0.000 1.053 65 R CA 2.157 58.270 56.100 0.023 0.000 1.036 65 R CB 0.557 30.872 30.300 0.026 0.000 0.966 65 R HN 2.276 nan 8.270 nan 0.000 0.432 66 G N 1.194 109.996 108.800 0.003 0.000 2.313 66 G HA2 -0.235 3.727 3.960 0.002 0.000 0.215 66 G HA3 -0.235 3.727 3.960 0.002 0.000 0.215 66 G C 0.675 175.565 174.900 -0.017 0.000 1.023 66 G CA -0.028 45.068 45.100 -0.006 0.000 0.626 66 G HN 0.788 nan 8.290 nan 0.000 0.503 67 G N -0.459 108.335 108.800 -0.009 0.000 2.695 67 G HA2 0.455 4.416 3.960 0.002 0.000 0.205 67 G HA3 0.455 4.416 3.960 0.002 0.000 0.205 67 G C 0.798 175.693 174.900 -0.007 0.000 1.068 67 G CA 1.213 46.303 45.100 -0.016 0.000 0.842 67 G HN 0.436 nan 8.290 nan 0.000 0.628 68 E N 0.753 120.958 120.200 0.009 0.000 2.498 68 E HA 0.122 4.474 4.350 0.002 0.000 0.203 68 E C -0.162 176.431 176.600 -0.012 0.000 1.013 68 E CA -0.147 56.260 56.400 0.012 0.000 0.927 68 E CB 0.444 30.168 29.700 0.041 0.000 1.012 68 E HN 0.533 nan 8.360 nan 0.000 0.482 69 D N -2.024 118.364 120.400 -0.021 0.000 2.487 69 D HA 0.129 4.770 4.640 0.002 0.000 0.262 69 D C 1.230 177.503 176.300 -0.045 0.000 1.130 69 D CA -0.524 53.457 54.000 -0.031 0.000 1.038 69 D CB 0.292 41.078 40.800 -0.023 0.000 1.142 69 D HN -0.076 nan 8.370 nan 0.000 0.575 70 G N -1.369 107.403 108.800 -0.046 0.000 2.559 70 G HA2 -0.198 3.763 3.960 0.002 0.000 0.216 70 G HA3 -0.198 3.763 3.960 0.002 0.000 0.216 70 G C 1.308 176.169 174.900 -0.066 0.000 1.126 70 G CA 1.515 46.583 45.100 -0.053 0.000 0.778 70 G HN 0.709 nan 8.290 nan 0.000 0.543 71 T N 0.091 114.609 114.554 -0.059 0.000 2.529 71 T HA -0.186 4.166 4.350 0.002 0.000 0.261 71 T C 2.228 176.877 174.700 -0.085 0.000 1.110 71 T CA 1.144 63.209 62.100 -0.058 0.000 1.192 71 T CB -0.638 68.207 68.868 -0.040 0.000 0.864 71 T HN 0.086 nan 8.240 nan 0.000 0.407 72 L N 0.914 122.075 121.223 -0.103 0.000 2.013 72 L HA -0.239 4.102 4.340 0.002 0.000 0.212 72 L C 3.010 179.734 176.870 -0.244 0.000 1.073 72 L CA 2.257 57.013 54.840 -0.141 0.000 0.753 72 L CB -0.670 41.311 42.059 -0.130 0.000 0.890 72 L HN 0.398 nan 8.230 nan 0.000 0.432 73 Q N -0.438 119.166 119.800 -0.327 0.000 2.135 73 Q HA -0.159 4.182 4.340 0.002 0.000 0.204 73 Q C 2.019 177.862 176.000 -0.261 0.000 0.981 73 Q CA 1.707 57.192 55.803 -0.530 0.000 0.856 73 Q CB -0.685 27.842 28.738 -0.352 0.000 0.902 73 Q HN 0.648 nan 8.270 nan 0.000 0.425 74 G N 0.097 108.818 108.800 -0.133 0.000 2.404 74 G HA2 -0.262 3.700 3.960 0.002 0.000 0.215 74 G HA3 -0.262 3.700 3.960 0.002 0.000 0.215 74 G C 1.358 176.232 174.900 -0.042 0.000 1.174 74 G CA 0.775 45.841 45.100 -0.056 0.000 0.780 74 G HN 0.293 nan 8.290 nan 0.000 0.537 75 M N 0.050 119.613 119.600 -0.061 0.000 2.067 75 M HA 0.005 4.486 4.480 0.002 0.000 0.260 75 M C 2.590 178.877 176.300 -0.022 0.000 1.069 75 M CA 1.388 56.666 55.300 -0.037 0.000 1.117 75 M CB -0.278 32.296 32.600 -0.043 0.000 1.334 75 M HN 0.213 nan 8.290 nan 0.000 0.407 76 L N 0.048 121.235 121.223 -0.060 0.000 2.042 76 L HA -0.241 4.100 4.340 0.002 0.000 0.210 76 L C 2.493 179.423 176.870 0.099 0.000 1.076 76 L CA 1.238 56.080 54.840 0.003 0.000 0.749 76 L CB -0.962 41.039 42.059 -0.097 0.000 0.893 76 L HN 0.343 nan 8.230 nan 0.000 0.432 77 E N 0.225 120.486 120.200 0.101 0.000 2.160 77 E HA -0.193 4.158 4.350 0.002 0.000 0.195 77 E C 2.294 178.941 176.600 0.078 0.000 0.991 77 E CA 1.213 57.695 56.400 0.136 0.000 0.810 77 E CB -0.144 29.626 29.700 0.117 0.000 0.742 77 E HN 0.551 nan 8.360 nan 0.000 0.466 78 L N -0.392 120.861 121.223 0.049 0.000 2.209 78 L HA 0.032 4.373 4.340 0.002 0.000 0.207 78 L C 2.474 179.367 176.870 0.038 0.000 1.094 78 L CA 0.441 55.302 54.840 0.035 0.000 0.790 78 L CB -0.200 41.871 42.059 0.021 0.000 0.932 78 L HN 0.081 nan 8.230 nan 0.000 0.447 79 M N -0.609 119.019 119.600 0.045 0.000 2.492 79 M HA 0.082 4.564 4.480 0.002 0.000 0.262 79 M C 1.266 177.603 176.300 0.060 0.000 1.090 79 M CA 0.901 56.230 55.300 0.049 0.000 1.110 79 M CB 0.015 32.647 32.600 0.053 0.000 1.407 79 M HN 0.412 nan 8.290 nan 0.000 0.470 80 G N 1.962 110.805 108.800 0.071 0.000 2.176 80 G HA2 -0.237 3.724 3.960 0.002 0.000 0.252 80 G HA3 -0.237 3.724 3.960 0.002 0.000 0.252 80 G C -0.267 174.684 174.900 0.084 0.000 1.024 80 G CA -0.213 44.929 45.100 0.071 0.000 0.755 80 G HN 0.389 nan 8.290 nan 0.000 0.507 81 L N 0.734 122.027 121.223 0.117 0.000 2.282 81 L HA 0.496 4.837 4.340 0.002 0.000 0.288 81 L C -1.894 175.083 176.870 0.178 0.000 1.033 81 L CA -2.418 52.503 54.840 0.136 0.000 0.807 81 L CB 1.775 43.922 42.059 0.147 0.000 1.209 81 L HN -0.118 nan 8.230 nan 0.000 0.423 82 P HA 0.170 nan 4.420 nan 0.000 0.271 82 P C -1.605 175.761 177.300 0.110 0.000 1.218 82 P CA -0.004 63.109 63.100 0.022 0.000 0.780 82 P CB 0.403 32.098 31.700 -0.009 0.000 0.901 83 Y N -2.464 117.845 120.300 0.014 0.000 2.562 83 Y HA 0.498 5.049 4.550 0.002 0.000 0.345 83 Y C 1.378 177.263 175.900 -0.025 0.000 1.045 83 Y CA -0.845 57.255 58.100 0.001 0.000 1.028 83 Y CB 0.007 38.474 38.460 0.012 0.000 1.297 83 Y HN 0.403 nan 8.280 nan 0.000 0.463 84 T N -0.788 113.792 114.554 0.043 0.000 2.652 84 T HA 0.076 4.428 4.350 0.002 0.000 0.267 84 T C 1.108 175.862 174.700 0.090 0.000 1.039 84 T CA 1.282 63.328 62.100 -0.091 0.000 1.153 84 T CB -0.964 67.582 68.868 -0.537 0.000 0.863 84 T HN 0.979 nan 8.240 nan 0.000 0.428 85 G N 1.045 110.024 108.800 0.297 0.000 2.975 85 G HA2 0.498 4.460 3.960 0.002 0.000 0.159 85 G HA3 0.498 4.460 3.960 0.002 0.000 0.159 85 G C -0.052 174.959 174.900 0.185 0.000 1.525 85 G CA -0.319 44.970 45.100 0.314 0.000 1.075 85 G HN 0.509 nan 8.290 nan 0.000 0.574 86 S N -0.592 115.182 115.700 0.123 0.000 2.589 86 S HA 0.454 4.926 4.470 0.002 0.000 0.265 86 S C 0.917 175.606 174.600 0.150 0.000 1.342 86 S CA -0.083 58.139 58.200 0.038 0.000 1.005 86 S CB 0.921 64.074 63.200 -0.080 0.000 0.909 86 S HN 0.827 nan 8.310 nan 0.000 0.555 87 G N -0.045 108.797 108.800 0.071 0.000 2.588 87 G HA2 0.332 4.293 3.960 0.002 0.000 0.278 87 G HA3 0.332 4.293 3.960 0.002 0.000 0.278 87 G C 1.114 176.058 174.900 0.074 0.000 1.307 87 G CA -0.631 44.543 45.100 0.123 0.000 1.016 87 G HN 0.472 nan 8.290 nan 0.000 0.503 88 V N 0.435 120.385 119.914 0.061 0.000 2.219 88 V HA -0.279 3.842 4.120 0.002 0.000 0.248 88 V C 2.791 178.873 176.094 -0.021 0.000 1.053 88 V CA 2.503 64.807 62.300 0.007 0.000 1.009 88 V CB -0.744 31.083 31.823 0.008 0.000 0.636 88 V HN 0.696 nan 8.190 nan 0.000 0.445 89 M N -0.194 119.389 119.600 -0.028 0.000 2.065 89 M HA -0.220 4.262 4.480 0.002 0.000 0.259 89 M C 2.164 178.419 176.300 -0.074 0.000 1.069 89 M CA 2.613 57.883 55.300 -0.049 0.000 1.110 89 M CB -0.440 32.131 32.600 -0.048 0.000 1.328 89 M HN 0.403 nan 8.290 nan 0.000 0.405 90 A N -0.890 121.877 122.820 -0.089 0.000 2.015 90 A HA -0.100 4.221 4.320 0.002 0.000 0.219 90 A C 2.081 179.597 177.584 -0.112 0.000 1.163 90 A CA 1.951 53.910 52.037 -0.129 0.000 0.646 90 A CB -0.599 18.289 19.000 -0.187 0.000 0.806 90 A HN 0.625 nan 8.150 nan 0.000 0.448 91 S N -0.139 115.517 115.700 -0.074 0.000 2.395 91 S HA 0.123 4.594 4.470 0.002 0.000 0.225 91 S C 2.252 176.814 174.600 -0.064 0.000 1.027 91 S CA 0.836 59.001 58.200 -0.058 0.000 0.965 91 S CB -0.279 62.902 63.200 -0.033 0.000 0.812 91 S HN 0.755 nan 8.310 nan 0.000 0.482 92 A N 1.460 124.240 122.820 -0.066 0.000 1.872 92 A HA 0.072 4.393 4.320 0.002 0.000 0.214 92 A C 2.085 179.615 177.584 -0.090 0.000 1.187 92 A CA 1.011 53.008 52.037 -0.066 0.000 0.614 92 A CB -0.710 18.256 19.000 -0.056 0.000 0.826 92 A HN 0.365 nan 8.150 nan 0.000 0.442 93 L N -0.032 121.123 121.223 -0.113 0.000 2.017 93 L HA -0.160 4.182 4.340 0.002 0.000 0.208 93 L C 2.857 179.606 176.870 -0.202 0.000 1.073 93 L CA 2.098 56.840 54.840 -0.162 0.000 0.745 93 L CB -0.346 41.610 42.059 -0.171 0.000 0.894 93 L HN 0.323 nan 8.230 nan 0.000 0.432 94 S N -1.157 114.443 115.700 -0.166 0.000 2.368 94 S HA -0.222 4.249 4.470 0.002 0.000 0.224 94 S C 1.919 176.447 174.600 -0.119 0.000 1.029 94 S CA 1.508 59.619 58.200 -0.150 0.000 0.988 94 S CB -0.321 62.828 63.200 -0.086 0.000 0.838 94 S HN 0.331 nan 8.310 nan 0.000 0.462 95 M N 1.823 121.369 119.600 -0.089 0.000 2.149 95 M HA -0.041 4.441 4.480 0.002 0.000 0.261 95 M C 0.254 176.508 176.300 -0.077 0.000 1.064 95 M CA 1.301 56.565 55.300 -0.061 0.000 1.102 95 M CB -0.102 32.474 32.600 -0.041 0.000 1.369 95 M HN -0.074 nan 8.290 nan 0.000 0.408 96 D N 0.582 120.917 120.400 -0.109 0.000 2.453 96 D HA 0.054 4.695 4.640 0.002 0.000 0.223 96 D C 0.484 176.672 176.300 -0.188 0.000 1.183 96 D CA 0.138 54.065 54.000 -0.121 0.000 0.933 96 D CB 0.435 41.169 40.800 -0.110 0.000 1.038 96 D HN 0.316 nan 8.370 nan 0.000 0.513 97 K N 2.298 122.601 120.400 -0.162 0.000 2.211 97 K HA -0.140 4.181 4.320 0.002 0.000 0.204 97 K C 1.773 178.218 176.600 -0.258 0.000 1.047 97 K CA 0.545 56.714 56.287 -0.197 0.000 0.935 97 K CB 0.416 32.843 32.500 -0.121 0.000 0.728 97 K HN 0.432 nan 8.250 nan 0.000 0.452 98 L N 0.450 121.553 121.223 -0.200 0.000 2.049 98 L HA -0.108 4.234 4.340 0.002 0.000 0.203 98 L C 2.211 178.951 176.870 -0.217 0.000 1.074 98 L CA 1.108 55.832 54.840 -0.193 0.000 0.749 98 L CB 0.046 42.066 42.059 -0.065 0.000 0.907 98 L HN -0.019 nan 8.230 nan 0.000 0.439 99 R N -1.102 119.284 120.500 -0.191 0.000 2.193 99 R HA -0.028 4.313 4.340 0.002 0.000 0.213 99 R C 2.375 178.485 176.300 -0.317 0.000 1.055 99 R CA 0.923 56.909 56.100 -0.190 0.000 0.995 99 R CB -0.108 30.111 30.300 -0.134 0.000 0.893 99 R HN 0.256 nan 8.270 nan 0.000 0.459 100 S N 0.650 116.074 115.700 -0.459 0.000 2.355 100 S HA -0.138 4.334 4.470 0.002 0.000 0.222 100 S C 1.752 175.823 174.600 -0.883 0.000 1.031 100 S CA 1.216 58.915 58.200 -0.835 0.000 0.993 100 S CB -0.012 62.604 63.200 -0.973 0.000 0.859 100 S HN 0.255 nan 8.310 nan 0.000 0.453 101 K N 0.705 120.753 120.400 -0.587 0.000 2.097 101 K HA -0.002 4.319 4.320 0.002 0.000 0.206 101 K C 1.899 178.301 176.600 -0.329 0.000 1.049 101 K CA 1.022 57.046 56.287 -0.439 0.000 0.933 101 K CB -0.147 31.885 32.500 -0.780 0.000 0.717 101 K HN 0.303 nan 8.250 nan 0.000 0.442 102 L N 0.598 121.661 121.223 -0.267 0.000 2.131 102 L HA -0.104 4.237 4.340 0.002 0.000 0.206 102 L C 2.445 179.305 176.870 -0.017 0.000 1.087 102 L CA 0.551 55.357 54.840 -0.056 0.000 0.767 102 L CB -0.286 41.773 42.059 -0.001 0.000 0.917 102 L HN 0.271 nan 8.230 nan 0.000 0.441 103 L N -1.120 120.040 121.223 -0.106 0.000 2.044 103 L HA -0.168 4.174 4.340 0.002 0.000 0.205 103 L C 2.481 179.395 176.870 0.073 0.000 1.075 103 L CA 1.307 56.109 54.840 -0.063 0.000 0.747 103 L CB -0.313 41.648 42.059 -0.164 0.000 0.903 103 L HN 0.233 nan 8.230 nan 0.000 0.435 104 W N 0.445 121.722 121.300 -0.038 0.000 2.342 104 W HA -0.219 4.442 4.660 0.002 0.000 0.297 104 W C 2.696 179.217 176.519 0.003 0.000 1.213 104 W CA 1.546 58.878 57.345 -0.022 0.000 1.251 104 W CB -0.930 28.508 29.460 -0.037 0.000 1.136 104 W HN 0.443 nan 8.180 nan 0.000 0.526 105 Q N -0.265 119.678 119.800 0.239 0.000 2.172 105 Q HA -0.045 4.297 4.340 0.002 0.000 0.200 105 Q C 2.320 178.412 176.000 0.154 0.000 0.964 105 Q CA 1.754 57.672 55.803 0.192 0.000 0.855 105 Q CB -0.606 28.261 28.738 0.214 0.000 0.918 105 Q HN 0.145 nan 8.270 nan 0.000 0.444 106 G N 0.294 109.172 108.800 0.130 0.000 2.432 106 G HA2 -0.173 3.788 3.960 0.002 0.000 0.219 106 G HA3 -0.173 3.788 3.960 0.002 0.000 0.219 106 G C 1.208 176.163 174.900 0.092 0.000 1.135 106 G CA 0.638 45.797 45.100 0.098 0.000 0.767 106 G HN 0.449 nan 8.290 nan 0.000 0.550 107 A N -0.343 122.544 122.820 0.112 0.000 2.307 107 A HA 0.506 4.827 4.320 0.002 0.000 0.218 107 A C 1.854 179.488 177.584 0.084 0.000 1.228 107 A CA 1.076 53.170 52.037 0.096 0.000 0.857 107 A CB -0.437 18.633 19.000 0.116 0.000 0.897 107 A HN 1.527 nan 8.150 nan 0.000 0.495 108 G N -0.872 107.984 108.800 0.092 0.000 2.160 108 G HA2 -0.184 3.778 3.960 0.002 0.000 0.251 108 G HA3 -0.184 3.778 3.960 0.002 0.000 0.251 108 G C -0.042 174.898 174.900 0.066 0.000 1.008 108 G CA 0.249 45.396 45.100 0.078 0.000 0.724 108 G HN 0.294 nan 8.290 nan 0.000 0.514 109 L N 0.917 122.185 121.223 0.074 0.000 2.418 109 L HA 0.445 4.786 4.340 0.002 0.000 0.265 109 L C -1.475 175.430 176.870 0.057 0.000 1.143 109 L CA -2.043 52.805 54.840 0.013 0.000 0.809 109 L CB 0.351 42.362 42.059 -0.079 0.000 1.124 109 L HN 0.007 nan 8.230 nan 0.000 0.456 110 P HA 0.169 nan 4.420 nan 0.000 0.277 110 P C -0.547 176.894 177.300 0.234 0.000 1.354 110 P CA -0.036 63.134 63.100 0.116 0.000 0.891 110 P CB 1.110 32.761 31.700 -0.081 0.000 1.058 111 V N 3.737 123.832 119.914 0.301 0.000 2.628 111 V HA 0.614 4.736 4.120 0.002 0.000 0.306 111 V C 0.206 176.434 176.094 0.223 0.000 1.045 111 V CA -1.010 61.443 62.300 0.255 0.000 0.905 111 V CB 2.083 34.022 31.823 0.193 0.000 0.997 111 V HN 0.651 nan 8.190 nan 0.000 0.436 112 A N 7.272 130.150 122.820 0.098 0.000 2.425 112 A HA 0.609 4.931 4.320 0.002 0.000 0.249 112 A C -2.480 175.229 177.584 0.209 0.000 1.084 112 A CA -1.148 50.867 52.037 -0.036 0.000 0.781 112 A CB -0.142 18.798 19.000 -0.099 0.000 1.019 112 A HN 0.659 nan 8.150 nan 0.000 0.490 113 P HA 0.197 nan 4.420 nan 0.000 0.262 113 P C -0.632 176.848 177.300 0.300 0.000 1.182 113 P CA 0.587 63.813 63.100 0.210 0.000 0.761 113 P CB 0.080 31.807 31.700 0.045 0.000 0.795 114 W N 2.424 123.722 121.300 -0.003 0.000 3.018 114 W HA 0.712 5.374 4.660 0.003 0.000 0.352 114 W C -2.368 174.156 176.519 0.008 0.000 1.230 114 W CA -0.967 56.379 57.345 0.002 0.000 1.162 114 W CB 0.818 30.281 29.460 0.005 0.000 1.483 114 W HN 0.075 nan 8.180 nan 0.000 0.584 115 V N 2.404 122.236 119.914 -0.136 0.000 2.686 115 V HA 0.758 4.880 4.120 0.002 0.000 0.306 115 V C -0.305 175.854 176.094 0.108 0.000 1.065 115 V CA -0.702 61.494 62.300 -0.174 0.000 0.894 115 V CB 1.079 32.855 31.823 -0.079 0.000 1.004 115 V HN 0.952 nan 8.190 nan 0.000 0.424 116 A N 5.932 128.825 122.820 0.121 0.000 2.312 116 A HA 0.936 5.257 4.320 0.002 0.000 0.326 116 A C -0.957 176.714 177.584 0.144 0.000 1.172 116 A CA -0.467 51.695 52.037 0.208 0.000 0.821 116 A CB 0.819 19.985 19.000 0.278 0.000 1.166 116 A HN 0.774 nan 8.150 nan 0.000 0.493 117 L N 1.895 123.219 121.223 0.168 0.000 2.408 117 L HA 0.544 4.885 4.340 0.002 0.000 0.268 117 L C 0.435 177.501 176.870 0.327 0.000 0.986 117 L CA -0.674 54.307 54.840 0.234 0.000 0.820 117 L CB 2.631 44.858 42.059 0.281 0.000 1.303 117 L HN 0.945 nan 8.230 nan 0.000 0.411 118 T N -1.800 112.911 114.554 0.262 0.000 2.927 118 T HA 0.334 4.685 4.350 0.002 0.000 0.281 118 T C 0.880 175.623 174.700 0.073 0.000 0.998 118 T CA -0.644 61.589 62.100 0.220 0.000 1.019 118 T CB 2.115 71.048 68.868 0.108 0.000 1.061 118 T HN 0.664 nan 8.240 nan 0.000 0.518 119 R N 0.383 120.789 120.500 -0.156 0.000 2.075 119 R HA -0.015 4.326 4.340 0.002 0.000 0.232 119 R C 2.525 178.668 176.300 -0.263 0.000 1.126 119 R CA 1.376 57.073 56.100 -0.671 0.000 0.963 119 R CB -0.959 28.987 30.300 -0.590 0.000 0.858 119 R HN 0.843 nan 8.270 nan 0.000 0.435 120 A N 0.872 123.625 122.820 -0.113 0.000 1.978 120 A HA -0.199 4.123 4.320 0.002 0.000 0.220 120 A C 1.818 179.379 177.584 -0.038 0.000 1.170 120 A CA 1.632 53.632 52.037 -0.063 0.000 0.636 120 A CB -0.359 18.622 19.000 -0.032 0.000 0.810 120 A HN 0.488 nan 8.150 nan 0.000 0.448 121 E N -1.642 118.559 120.200 0.001 0.000 2.106 121 E HA -0.141 4.210 4.350 0.002 0.000 0.192 121 E C 1.645 178.284 176.600 0.064 0.000 0.984 121 E CA 1.197 57.624 56.400 0.046 0.000 0.806 121 E CB -0.209 29.547 29.700 0.093 0.000 0.750 121 E HN 0.713 nan 8.360 nan 0.000 0.458 122 F N 1.754 121.627 119.950 -0.129 0.000 2.293 122 F HA -0.034 4.495 4.527 0.002 0.000 0.297 122 F C 1.698 177.421 175.800 -0.128 0.000 1.089 122 F CA 1.159 59.076 58.000 -0.139 0.000 1.377 122 F CB 0.190 38.976 39.000 -0.356 0.000 1.051 122 F HN -0.102 nan 8.300 nan 0.000 0.511 123 E N -0.471 119.581 120.200 -0.247 0.000 2.216 123 E HA -0.147 4.205 4.350 0.002 0.000 0.192 123 E C 1.644 178.110 176.600 -0.222 0.000 0.988 123 E CA 0.635 56.870 56.400 -0.276 0.000 0.834 123 E CB 0.006 29.616 29.700 -0.150 0.000 0.772 123 E HN 0.075 nan 8.360 nan 0.000 0.479 124 K N -0.132 120.173 120.400 -0.159 0.000 2.400 124 K HA 0.122 4.444 4.320 0.002 0.000 0.194 124 K C -0.020 176.515 176.600 -0.109 0.000 1.033 124 K CA 0.516 56.739 56.287 -0.108 0.000 1.021 124 K CB 0.812 33.274 32.500 -0.063 0.000 0.808 124 K HN 0.183 nan 8.250 nan 0.000 0.505 125 G N 1.312 110.020 108.800 -0.152 0.000 3.402 125 G HA2 -0.170 3.792 3.960 0.002 0.000 0.686 125 G HA3 -0.170 3.792 3.960 0.002 0.000 0.686 125 G C -0.691 174.185 174.900 -0.041 0.000 0.983 125 G CA -0.404 44.625 45.100 -0.118 0.000 0.821 125 G HN 0.158 nan 8.290 nan 0.000 0.500 126 L N 0.986 122.213 121.223 0.008 0.000 2.397 126 L HA 0.687 5.029 4.340 0.002 0.000 0.271 126 L C 1.091 177.980 176.870 0.032 0.000 1.148 126 L CA -0.511 54.361 54.840 0.054 0.000 0.825 126 L CB 0.765 42.902 42.059 0.131 0.000 1.117 126 L HN 0.534 nan 8.230 nan 0.000 0.456 127 S N 1.486 117.202 115.700 0.026 0.000 2.563 127 S HA -0.057 4.414 4.470 0.002 0.000 0.294 127 S C 0.893 175.503 174.600 0.018 0.000 1.279 127 S CA -0.194 58.015 58.200 0.015 0.000 1.069 127 S CB 0.074 63.282 63.200 0.012 0.000 0.828 127 S HN 0.785 nan 8.310 nan 0.000 0.497 128 D N 2.705 123.112 120.400 0.011 0.000 2.265 128 D HA -0.130 4.511 4.640 0.002 0.000 0.208 128 D C 0.346 176.651 176.300 0.009 0.000 0.977 128 D CA 1.015 55.022 54.000 0.011 0.000 0.871 128 D CB -0.028 40.776 40.800 0.005 0.000 0.925 128 D HN 0.385 nan 8.370 nan 0.000 0.485 129 K N 0.281 120.686 120.400 0.007 0.000 2.811 129 K HA 0.205 4.527 4.320 0.002 0.000 0.217 129 K C 0.967 177.569 176.600 0.004 0.000 1.115 129 K CA -0.008 56.281 56.287 0.003 0.000 1.179 129 K CB 0.644 33.144 32.500 0.000 0.000 0.994 129 K HN 0.070 nan 8.250 nan 0.000 0.464 130 Q N -0.649 119.157 119.800 0.011 0.000 2.181 130 Q HA 0.241 4.583 4.340 0.002 0.000 0.244 130 Q C 0.630 176.640 176.000 0.018 0.000 0.745 130 Q CA 0.124 55.936 55.803 0.015 0.000 0.934 130 Q CB 0.595 29.352 28.738 0.032 0.000 1.220 130 Q HN 0.279 nan 8.270 nan 0.000 0.478 131 L N 0.343 121.578 121.223 0.021 0.000 2.591 131 L HA 0.290 4.632 4.340 0.002 0.000 0.228 131 L C 1.951 178.825 176.870 0.008 0.000 1.133 131 L CA 0.651 55.504 54.840 0.021 0.000 0.880 131 L CB 0.027 42.102 42.059 0.027 0.000 1.033 131 L HN 0.158 nan 8.230 nan 0.000 0.450 132 A N -0.333 122.488 122.820 0.002 0.000 1.970 132 A HA -0.073 4.248 4.320 0.002 0.000 0.216 132 A C 2.275 179.851 177.584 -0.014 0.000 1.170 132 A CA 0.952 52.986 52.037 -0.005 0.000 0.645 132 A CB -0.061 18.934 19.000 -0.007 0.000 0.816 132 A HN 0.222 nan 8.150 nan 0.000 0.447 133 E N 0.073 120.262 120.200 -0.018 0.000 2.033 133 E HA -0.007 4.345 4.350 0.002 0.000 0.189 133 E C 1.886 178.466 176.600 -0.035 0.000 0.979 133 E CA 0.818 57.196 56.400 -0.036 0.000 0.802 133 E CB -0.341 29.333 29.700 -0.042 0.000 0.763 133 E HN 0.640 nan 8.360 nan 0.000 0.449 134 I N 0.438 120.999 120.570 -0.015 0.000 2.394 134 I HA -0.193 3.979 4.170 0.002 0.000 0.251 134 I C 2.398 178.515 176.117 -0.000 0.000 1.136 134 I CA 0.694 61.992 61.300 -0.003 0.000 1.425 134 I CB -0.028 37.981 38.000 0.016 0.000 1.079 134 I HN -0.035 nan 8.210 nan 0.000 0.425 135 S N 0.176 115.874 115.700 -0.002 0.000 2.395 135 S HA 0.014 4.485 4.470 0.002 0.000 0.225 135 S C 2.064 176.661 174.600 -0.005 0.000 1.027 135 S CA 0.996 59.196 58.200 -0.001 0.000 0.965 135 S CB -0.109 63.091 63.200 0.000 0.000 0.812 135 S HN 0.480 nan 8.310 nan 0.000 0.482 136 A N 0.386 123.199 122.820 -0.012 0.000 2.248 136 A HA 0.170 4.491 4.320 0.002 0.000 0.210 136 A C 1.757 179.332 177.584 -0.014 0.000 1.174 136 A CA 0.586 52.613 52.037 -0.016 0.000 0.750 136 A CB -0.392 18.593 19.000 -0.027 0.000 0.780 136 A HN 0.513 nan 8.150 nan 0.000 0.478 137 L N -1.827 119.391 121.223 -0.008 0.000 2.189 137 L HA 0.398 4.739 4.340 0.002 0.000 0.199 137 L C 1.327 178.207 176.870 0.018 0.000 1.074 137 L CA 0.988 55.830 54.840 0.003 0.000 0.783 137 L CB -0.020 42.044 42.059 0.009 0.000 0.955 137 L HN 0.564 nan 8.230 nan 0.000 0.460 138 G N -0.255 108.556 108.800 0.019 0.000 2.369 138 G HA2 0.229 4.190 3.960 0.002 0.000 0.295 138 G HA3 0.229 4.190 3.960 0.002 0.000 0.295 138 G C -2.090 172.821 174.900 0.018 0.000 1.298 138 G CA -0.420 44.695 45.100 0.024 0.000 0.940 138 G HN 0.142 nan 8.290 nan 0.000 0.536 139 L N -1.114 120.115 121.223 0.009 0.000 2.446 139 L HA 0.895 5.236 4.340 0.002 0.000 0.268 139 L C -2.366 174.483 176.870 -0.036 0.000 0.975 139 L CA -1.424 53.402 54.840 -0.023 0.000 0.848 139 L CB 1.885 43.926 42.059 -0.031 0.000 1.225 139 L HN 0.587 nan 8.230 nan 0.000 0.410 140 P HA 0.736 nan 4.420 nan 0.000 0.289 140 P C -0.997 176.321 177.300 0.030 0.000 1.300 140 P CA -0.666 62.355 63.100 -0.132 0.000 0.828 140 P CB 2.174 33.617 31.700 -0.430 0.000 1.235 141 V N -2.776 117.151 119.914 0.021 0.000 3.102 141 V HA 0.701 4.822 4.120 0.002 0.000 0.312 141 V C -0.725 175.455 176.094 0.143 0.000 1.135 141 V CA -1.064 61.314 62.300 0.131 0.000 1.022 141 V CB 1.842 33.709 31.823 0.074 0.000 1.056 141 V HN 0.556 nan 8.190 nan 0.000 0.436 142 I N 1.706 122.395 120.570 0.198 0.000 2.530 142 I HA 0.750 4.921 4.170 0.002 0.000 0.297 142 I C -0.919 175.209 176.117 0.018 0.000 1.011 142 I CA -0.868 60.513 61.300 0.135 0.000 1.107 142 I CB 2.027 40.136 38.000 0.183 0.000 1.285 142 I HN 0.667 nan 8.210 nan 0.000 0.436 143 V N 7.259 127.143 119.914 -0.051 0.000 2.459 143 V HA 0.565 4.686 4.120 0.002 0.000 0.295 143 V C -0.499 175.529 176.094 -0.110 0.000 1.029 143 V CA -0.625 61.622 62.300 -0.088 0.000 0.874 143 V CB 1.364 33.117 31.823 -0.118 0.000 0.985 143 V HN 0.715 nan 8.190 nan 0.000 0.438 144 K N 4.012 124.345 120.400 -0.112 0.000 2.502 144 K HA 0.663 4.984 4.320 0.002 0.000 0.257 144 K C -3.419 173.105 176.600 -0.126 0.000 0.938 144 K CA -2.019 54.207 56.287 -0.102 0.000 0.819 144 K CB 2.696 35.156 32.500 -0.068 0.000 1.333 144 K HN 0.287 nan 8.250 nan 0.000 0.434 145 P HA 0.037 nan 4.420 nan 0.000 0.272 145 P C 0.580 177.842 177.300 -0.064 0.000 1.223 145 P CA -0.239 62.804 63.100 -0.094 0.000 0.784 145 P CB 1.068 32.748 31.700 -0.033 0.000 0.923 146 S N 1.835 117.508 115.700 -0.045 0.000 2.357 146 S HA -0.073 4.398 4.470 0.002 0.000 0.221 146 S C 1.012 175.591 174.600 -0.034 0.000 1.031 146 S CA 0.941 59.118 58.200 -0.039 0.000 0.982 146 S CB -0.281 62.907 63.200 -0.020 0.000 0.853 146 S HN 0.349 nan 8.310 nan 0.000 0.458 147 R N 0.869 121.362 120.500 -0.012 0.000 2.831 147 R HA 0.369 4.711 4.340 0.002 0.000 0.337 147 R C -0.423 175.881 176.300 0.006 0.000 1.200 147 R CA -0.188 55.907 56.100 -0.007 0.000 1.088 147 R CB 0.399 30.701 30.300 0.002 0.000 1.397 147 R HN 0.299 nan 8.270 nan 0.000 0.581 148 E N 0.518 120.717 120.200 -0.002 0.000 2.285 148 E HA 0.620 4.972 4.350 0.002 0.000 0.254 148 E C 0.147 176.755 176.600 0.013 0.000 1.011 148 E CA -0.620 55.780 56.400 0.000 0.000 0.873 148 E CB 1.940 31.613 29.700 -0.046 0.000 1.229 148 E HN 0.295 nan 8.360 nan 0.000 0.422 149 G N -1.514 107.305 108.800 0.031 0.000 2.708 149 G HA2 0.399 4.361 3.960 0.002 0.000 0.289 149 G HA3 0.399 4.361 3.960 0.002 0.000 0.289 149 G C -0.785 174.167 174.900 0.087 0.000 1.416 149 G CA -0.111 45.018 45.100 0.049 0.000 0.829 149 G HN 0.460 nan 8.290 nan 0.000 0.480 150 S N -0.939 114.818 115.700 0.096 0.000 3.561 150 S HA -0.238 4.234 4.470 0.002 0.000 0.318 150 S C 1.164 175.874 174.600 0.183 0.000 1.181 150 S CA 1.394 59.688 58.200 0.157 0.000 0.916 150 S CB -1.770 61.648 63.200 0.364 0.000 0.966 150 S HN 2.098 nan 8.310 nan 0.000 0.550 151 S N -1.658 114.114 115.700 0.120 0.000 3.561 151 S HA -0.178 4.294 4.470 0.002 0.000 0.318 151 S C 0.333 175.039 174.600 0.177 0.000 1.181 151 S CA 0.732 59.044 58.200 0.187 0.000 0.916 151 S CB -1.303 62.017 63.200 0.199 0.000 0.966 151 S HN 0.886 nan 8.310 nan 0.000 0.550 152 V N 0.526 120.480 119.914 0.065 0.000 2.530 152 V HA 0.534 4.656 4.120 0.002 0.000 0.282 152 V C 1.740 177.691 176.094 -0.238 0.000 1.048 152 V CA 0.741 62.972 62.300 -0.116 0.000 0.997 152 V CB 0.732 32.433 31.823 -0.204 0.000 0.987 152 V HN 1.059 nan 8.190 nan 0.000 0.477 153 G N 3.994 112.634 108.800 -0.266 0.000 2.189 153 G HA2 -0.279 3.683 3.960 0.002 0.000 0.267 153 G HA3 -0.279 3.683 3.960 0.002 0.000 0.267 153 G C 0.241 175.126 174.900 -0.025 0.000 0.975 153 G CA 0.430 45.454 45.100 -0.127 0.000 0.644 153 G HN 0.551 nan 8.290 nan 0.000 0.537 154 M N 0.475 120.078 119.600 0.005 0.000 2.241 154 M HA 0.558 5.039 4.480 0.002 0.000 0.335 154 M C 0.462 176.744 176.300 -0.031 0.000 1.122 154 M CA 0.400 55.677 55.300 -0.038 0.000 1.164 154 M CB 1.502 34.075 32.600 -0.044 0.000 1.459 154 M HN 0.134 nan 8.290 nan 0.000 0.461 155 S N 0.852 116.454 115.700 -0.164 0.000 2.542 155 S HA 0.311 4.782 4.470 0.002 0.000 0.276 155 S C -1.395 173.099 174.600 -0.177 0.000 1.148 155 S CA -0.937 57.191 58.200 -0.120 0.000 0.886 155 S CB 1.799 64.979 63.200 -0.032 0.000 1.109 155 S HN 0.629 nan 8.310 nan 0.000 0.458 156 K N 2.361 122.657 120.400 -0.173 0.000 2.156 156 K HA 0.675 4.996 4.320 0.002 0.000 0.271 156 K C -0.855 175.641 176.600 -0.174 0.000 0.995 156 K CA -0.537 55.623 56.287 -0.210 0.000 0.890 156 K CB 1.246 33.496 32.500 -0.416 0.000 1.073 156 K HN 0.456 nan 8.250 nan 0.000 0.454 157 V N 3.494 123.309 119.914 -0.165 0.000 2.483 157 V HA 0.492 4.613 4.120 0.002 0.000 0.297 157 V C -1.297 174.711 176.094 -0.143 0.000 1.027 157 V CA -0.624 61.604 62.300 -0.119 0.000 0.855 157 V CB 1.679 33.466 31.823 -0.060 0.000 0.995 157 V HN 0.477 nan 8.190 nan 0.000 0.424 158 V N 6.369 126.201 119.914 -0.136 0.000 2.398 158 V HA 0.910 5.032 4.120 0.002 0.000 0.286 158 V C 0.691 176.743 176.094 -0.070 0.000 1.026 158 V CA 0.273 62.498 62.300 -0.126 0.000 0.868 158 V CB 0.633 32.371 31.823 -0.141 0.000 0.982 158 V HN 2.319 nan 8.190 nan 0.000 0.443 159 A N 4.520 127.308 122.820 -0.053 0.000 2.435 159 A HA -0.082 4.239 4.320 0.002 0.000 0.686 159 A C 0.940 178.513 177.584 -0.019 0.000 0.138 159 A CA 0.304 52.324 52.037 -0.029 0.000 0.024 159 A CB -0.410 18.575 19.000 -0.025 0.000 3.974 159 A HN 0.895 nan 8.150 nan 0.000 0.548 160 E N 1.206 121.402 120.200 -0.007 0.000 2.338 160 E HA -0.217 4.134 4.350 0.002 0.000 0.197 160 E C 1.487 178.095 176.600 0.013 0.000 1.007 160 E CA 1.419 57.823 56.400 0.006 0.000 0.849 160 E CB -0.383 29.323 29.700 0.010 0.000 0.774 160 E HN 0.918 nan 8.360 nan 0.000 0.506 161 N N 0.593 119.297 118.700 0.007 0.000 2.453 161 N HA -0.055 4.686 4.740 0.002 0.000 0.183 161 N C 1.494 177.014 175.510 0.015 0.000 1.041 161 N CA 1.091 54.148 53.050 0.011 0.000 0.900 161 N CB 0.097 38.587 38.487 0.005 0.000 0.961 161 N HN 0.062 nan 8.380 nan 0.000 0.443 162 A N -0.316 122.509 122.820 0.009 0.000 2.431 162 A HA 0.322 4.644 4.320 0.002 0.000 0.239 162 A C 1.717 179.313 177.584 0.020 0.000 1.230 162 A CA -0.473 51.571 52.037 0.011 0.000 0.928 162 A CB -0.233 18.763 19.000 -0.006 0.000 1.006 162 A HN 0.275 nan 8.150 nan 0.000 0.520 163 L N 0.188 121.427 121.223 0.027 0.000 2.083 163 L HA -0.209 4.133 4.340 0.002 0.000 0.209 163 L C 2.558 179.472 176.870 0.073 0.000 1.083 163 L CA 2.532 57.393 54.840 0.035 0.000 0.752 163 L CB -0.342 41.741 42.059 0.041 0.000 0.899 163 L HN 0.637 nan 8.230 nan 0.000 0.433 164 Q N -0.834 119.038 119.800 0.120 0.000 2.152 164 Q HA -0.269 4.072 4.340 0.002 0.000 0.206 164 Q C 1.549 177.666 176.000 0.195 0.000 0.985 164 Q CA 2.265 58.200 55.803 0.220 0.000 0.863 164 Q CB -0.282 28.573 28.738 0.195 0.000 0.904 164 Q HN 0.570 nan 8.270 nan 0.000 0.422 165 D N 0.082 120.550 120.400 0.113 0.000 2.137 165 D HA -0.042 4.600 4.640 0.002 0.000 0.202 165 D C 1.881 178.207 176.300 0.043 0.000 0.970 165 D CA 1.146 55.198 54.000 0.087 0.000 0.837 165 D CB -0.159 40.679 40.800 0.064 0.000 0.981 165 D HN 0.432 nan 8.370 nan 0.000 0.475 166 A N 1.451 124.279 122.820 0.014 0.000 1.859 166 A HA -0.178 4.143 4.320 0.002 0.000 0.217 166 A C 2.417 179.949 177.584 -0.088 0.000 1.198 166 A CA 1.180 53.200 52.037 -0.030 0.000 0.629 166 A CB -1.007 17.967 19.000 -0.043 0.000 0.830 166 A HN 0.200 nan 8.150 nan 0.000 0.446 167 L N -1.382 119.763 121.223 -0.130 0.000 2.079 167 L HA -0.205 4.136 4.340 0.002 0.000 0.210 167 L C 2.802 179.504 176.870 -0.280 0.000 1.081 167 L CA 1.686 56.331 54.840 -0.327 0.000 0.752 167 L CB -0.510 41.334 42.059 -0.358 0.000 0.896 167 L HN 0.437 nan 8.230 nan 0.000 0.433 168 R N 0.293 120.751 120.500 -0.068 0.000 2.080 168 R HA -0.203 4.139 4.340 0.002 0.000 0.236 168 R C 2.405 178.749 176.300 0.073 0.000 1.137 168 R CA 1.553 57.712 56.100 0.100 0.000 0.943 168 R CB -0.302 30.116 30.300 0.196 0.000 0.846 168 R HN 0.308 nan 8.270 nan 0.000 0.431 169 L N 0.089 121.332 121.223 0.035 0.000 1.970 169 L HA -0.196 4.146 4.340 0.002 0.000 0.212 169 L C 2.352 179.268 176.870 0.078 0.000 1.071 169 L CA 1.941 56.815 54.840 0.056 0.000 0.751 169 L CB -0.636 41.454 42.059 0.053 0.000 0.889 169 L HN 0.367 nan 8.230 nan 0.000 0.432 170 A N -0.671 122.123 122.820 -0.043 0.000 1.978 170 A HA -0.249 4.072 4.320 0.002 0.000 0.220 170 A C 1.849 179.359 177.584 -0.124 0.000 1.170 170 A CA 1.555 53.521 52.037 -0.118 0.000 0.636 170 A CB -0.787 17.995 19.000 -0.364 0.000 0.810 170 A HN 0.478 nan 8.150 nan 0.000 0.448 171 F N 0.114 120.028 119.950 -0.060 0.000 2.407 171 F HA -0.048 4.481 4.527 0.002 0.000 0.299 171 F C 2.412 178.185 175.800 -0.045 0.000 1.097 171 F CA 1.160 59.119 58.000 -0.068 0.000 1.422 171 F CB -0.435 38.473 39.000 -0.153 0.000 1.067 171 F HN 0.340 nan 8.300 nan 0.000 0.539 172 Q N -1.449 118.391 119.800 0.067 0.000 2.488 172 Q HA -0.123 4.219 4.340 0.002 0.000 0.211 172 Q C 0.933 176.732 176.000 -0.334 0.000 0.967 172 Q CA 1.075 56.799 55.803 -0.133 0.000 0.926 172 Q CB -0.184 28.410 28.738 -0.241 0.000 0.992 172 Q HN 0.580 nan 8.270 nan 0.000 0.506 173 H N -1.315 117.789 119.070 0.057 0.000 2.800 173 H HA 0.214 4.771 4.556 0.002 0.000 0.257 173 H C -0.185 175.170 175.328 0.045 0.000 0.967 173 H CA -0.032 56.037 56.048 0.035 0.000 1.192 173 H CB 1.107 30.874 29.762 0.008 0.000 1.441 173 H HN -0.030 nan 8.280 nan 0.000 0.461 174 D N -0.499 120.005 120.400 0.173 0.000 2.654 174 D HA 0.008 4.649 4.640 0.002 0.000 0.231 174 D C -0.257 176.193 176.300 0.251 0.000 1.239 174 D CA -0.231 53.858 54.000 0.149 0.000 0.790 174 D CB 1.783 42.639 40.800 0.094 0.000 1.480 174 D HN 0.277 nan 8.370 nan 0.000 0.442 175 E N 0.307 120.638 120.200 0.218 0.000 2.478 175 E HA 0.143 4.494 4.350 0.002 0.000 0.194 175 E C -0.099 176.704 176.600 0.339 0.000 1.045 175 E CA 0.408 56.968 56.400 0.266 0.000 0.868 175 E CB 0.439 30.212 29.700 0.122 0.000 0.885 175 E HN 0.252 nan 8.360 nan 0.000 0.505 176 E N 0.570 120.918 120.200 0.246 0.000 2.199 176 E HA 0.474 4.826 4.350 0.002 0.000 0.265 176 E C -1.545 175.102 176.600 0.079 0.000 0.882 176 E CA -0.714 55.797 56.400 0.186 0.000 0.759 176 E CB 2.419 32.183 29.700 0.107 0.000 1.148 176 E HN -0.092 nan 8.360 nan 0.000 0.412 177 V N 4.291 124.226 119.914 0.034 0.000 2.735 177 V HA 0.402 4.523 4.120 0.002 0.000 0.310 177 V C -1.167 174.910 176.094 -0.029 0.000 1.061 177 V CA -0.902 61.304 62.300 -0.157 0.000 0.913 177 V CB 1.792 33.252 31.823 -0.604 0.000 1.005 177 V HN 0.465 nan 8.190 nan 0.000 0.428 178 L N 5.259 126.463 121.223 -0.031 0.000 2.329 178 L HA 0.649 4.990 4.340 0.002 0.000 0.279 178 L C -0.359 176.536 176.870 0.041 0.000 1.014 178 L CA -0.547 54.340 54.840 0.077 0.000 0.814 178 L CB 1.261 43.360 42.059 0.066 0.000 1.257 178 L HN 0.426 nan 8.230 nan 0.000 0.424 179 I N 2.546 123.182 120.570 0.109 0.000 2.411 179 I HA 0.379 4.550 4.170 0.002 0.000 0.284 179 I C -0.113 176.088 176.117 0.140 0.000 1.012 179 I CA -0.385 60.958 61.300 0.071 0.000 1.119 179 I CB 1.699 39.724 38.000 0.042 0.000 1.261 179 I HN 0.763 nan 8.210 nan 0.000 0.448 180 E N 5.465 125.740 120.200 0.124 0.000 2.336 180 E HA 0.450 4.801 4.350 0.002 0.000 0.267 180 E C -0.950 175.722 176.600 0.119 0.000 0.906 180 E CA -1.232 55.258 56.400 0.151 0.000 0.781 180 E CB 2.337 32.131 29.700 0.157 0.000 1.261 180 E HN 0.326 nan 8.360 nan 0.000 0.436 181 K N 2.154 122.615 120.400 0.102 0.000 2.412 181 K HA -0.024 4.297 4.320 0.002 0.000 0.281 181 K C -0.674 175.996 176.600 0.116 0.000 1.027 181 K CA -0.504 55.841 56.287 0.096 0.000 0.989 181 K CB 0.553 33.072 32.500 0.033 0.000 0.935 181 K HN 0.604 nan 8.250 nan 0.000 0.475 182 W N 7.243 128.525 121.300 -0.030 0.000 2.397 182 W HA 0.039 4.700 4.660 0.001 0.000 0.327 182 W C -0.892 175.615 176.519 -0.020 0.000 1.421 182 W CA -0.365 56.966 57.345 -0.023 0.000 1.288 182 W CB 0.305 29.756 29.460 -0.016 0.000 1.312 182 W HN 0.480 nan 8.180 nan 0.000 0.559 183 L N 5.688 126.669 121.223 -0.403 0.000 2.292 183 L HA 0.109 4.451 4.340 0.002 0.000 0.284 183 L C 0.705 177.399 176.870 -0.293 0.000 1.065 183 L CA -0.192 54.496 54.840 -0.253 0.000 0.806 183 L CB 1.363 43.300 42.059 -0.203 0.000 1.175 183 L HN 0.293 nan 8.230 nan 0.000 0.431 184 S N 2.106 117.786 115.700 -0.033 0.000 2.457 184 S HA 0.709 5.181 4.470 0.002 0.000 0.216 184 S C -0.003 174.624 174.600 0.045 0.000 1.392 184 S CA -0.348 57.895 58.200 0.071 0.000 1.102 184 S CB 0.179 63.479 63.200 0.166 0.000 1.114 184 S HN 0.891 nan 8.310 nan 0.000 0.484 185 G N 3.259 112.065 108.800 0.011 0.000 2.430 185 G HA2 0.496 4.458 3.960 0.002 0.000 0.300 185 G HA3 0.496 4.458 3.960 0.002 0.000 0.300 185 G C -3.502 171.407 174.900 0.015 0.000 1.330 185 G CA -0.836 44.284 45.100 0.034 0.000 0.813 185 G HN 0.322 nan 8.290 nan 0.000 0.487 186 P HA 0.337 nan 4.420 nan 0.000 0.272 186 P C -0.541 176.685 177.300 -0.125 0.000 1.223 186 P CA -0.090 62.936 63.100 -0.124 0.000 0.784 186 P CB 1.077 32.678 31.700 -0.164 0.000 0.923 187 E N 0.790 120.747 120.200 -0.404 0.000 2.202 187 E HA 0.592 4.944 4.350 0.002 0.000 0.272 187 E C -1.364 174.851 176.600 -0.642 0.000 0.951 187 E CA -0.462 55.772 56.400 -0.277 0.000 0.813 187 E CB 0.550 30.119 29.700 -0.218 0.000 1.151 187 E HN 0.225 nan 8.360 nan 0.000 0.398 188 F N 0.590 120.550 119.950 0.016 0.000 2.631 188 F HA 0.435 4.963 4.527 0.003 0.000 0.308 188 F C -0.056 175.741 175.800 -0.005 0.000 1.097 188 F CA -0.745 57.259 58.000 0.007 0.000 0.952 188 F CB 2.447 41.458 39.000 0.018 0.000 1.307 188 F HN 0.270 nan 8.300 nan 0.000 0.450 189 T N 1.277 115.934 114.554 0.172 0.000 2.909 189 T HA 0.805 5.157 4.350 0.002 0.000 0.299 189 T C -1.968 172.763 174.700 0.051 0.000 1.073 189 T CA -0.508 61.648 62.100 0.094 0.000 0.999 189 T CB 1.541 70.459 68.868 0.084 0.000 1.098 189 T HN 0.428 nan 8.240 nan 0.000 0.477 190 V N 2.926 122.839 119.914 -0.002 0.000 2.623 190 V HA 0.787 4.909 4.120 0.002 0.000 0.304 190 V C 0.062 176.110 176.094 -0.076 0.000 1.054 190 V CA -0.991 61.276 62.300 -0.056 0.000 0.882 190 V CB 1.487 33.242 31.823 -0.113 0.000 1.002 190 V HN 1.145 nan 8.190 nan 0.000 0.424 191 A N 6.142 128.919 122.820 -0.072 0.000 2.303 191 A HA 0.921 5.243 4.320 0.002 0.000 0.317 191 A C -0.604 176.882 177.584 -0.164 0.000 1.149 191 A CA -0.481 51.511 52.037 -0.075 0.000 0.822 191 A CB 0.654 19.651 19.000 -0.006 0.000 1.131 191 A HN 0.743 nan 8.150 nan 0.000 0.493 192 I N 1.619 122.053 120.570 -0.226 0.000 2.545 192 I HA 0.427 4.598 4.170 0.002 0.000 0.292 192 I C -1.384 174.636 176.117 -0.162 0.000 1.040 192 I CA -0.738 60.331 61.300 -0.385 0.000 1.068 192 I CB 1.962 39.363 38.000 -0.999 0.000 1.251 192 I HN 0.486 nan 8.210 nan 0.000 0.424 193 L N 5.316 126.457 121.223 -0.136 0.000 2.491 193 L HA 0.720 5.061 4.340 0.002 0.000 0.267 193 L C 0.292 177.142 176.870 -0.035 0.000 0.971 193 L CA 0.520 55.356 54.840 -0.006 0.000 0.857 193 L CB 1.055 43.111 42.059 -0.005 0.000 1.226 193 L HN 0.919 nan 8.230 nan 0.000 0.408 194 G N 4.157 112.975 108.800 0.032 0.000 2.583 194 G HA2 -0.298 3.664 3.960 0.002 0.000 0.292 194 G HA3 -0.298 3.664 3.960 0.002 0.000 0.292 194 G C 0.381 175.276 174.900 -0.009 0.000 1.203 194 G CA 0.512 45.635 45.100 0.039 0.000 0.987 194 G HN 0.830 nan 8.290 nan 0.000 0.554 195 E N 1.729 121.919 120.200 -0.018 0.000 2.476 195 E HA 0.180 4.531 4.350 0.002 0.000 0.196 195 E C 0.901 177.448 176.600 -0.089 0.000 1.029 195 E CA 0.719 57.096 56.400 -0.038 0.000 0.896 195 E CB 0.201 29.904 29.700 0.004 0.000 1.012 195 E HN 0.873 nan 8.360 nan 0.000 0.475 196 E N 1.854 121.993 120.200 -0.102 0.000 2.242 196 E HA 0.442 4.794 4.350 0.002 0.000 0.275 196 E C -0.190 176.315 176.600 -0.159 0.000 1.002 196 E CA -0.927 55.410 56.400 -0.105 0.000 0.841 196 E CB 1.668 31.325 29.700 -0.072 0.000 1.109 196 E HN 0.214 nan 8.360 nan 0.000 0.394 197 I N 2.227 122.709 120.570 -0.147 0.000 2.389 197 I HA 0.349 4.520 4.170 0.002 0.000 0.288 197 I C -1.137 174.912 176.117 -0.113 0.000 0.999 197 I CA -1.145 60.053 61.300 -0.169 0.000 1.129 197 I CB 0.937 38.819 38.000 -0.198 0.000 1.288 197 I HN 0.563 nan 8.210 nan 0.000 0.444 198 L N 7.317 128.481 121.223 -0.098 0.000 2.452 198 L HA 0.412 4.753 4.340 0.002 0.000 0.267 198 L C -1.931 174.908 176.870 -0.052 0.000 1.188 198 L CA -1.675 53.128 54.840 -0.062 0.000 0.821 198 L CB -0.143 41.889 42.059 -0.045 0.000 1.102 198 L HN 0.450 nan 8.230 nan 0.000 0.470 199 P HA -0.057 nan 4.420 nan 0.000 0.261 199 P C -0.459 176.839 177.300 -0.004 0.000 1.165 199 P CA -0.002 63.088 63.100 -0.016 0.000 0.759 199 P CB 0.273 31.972 31.700 -0.002 0.000 0.772 200 S N 3.004 118.706 115.700 0.003 0.000 2.573 200 S HA 0.351 4.822 4.470 0.002 0.000 0.277 200 S C 0.113 174.770 174.600 0.094 0.000 1.346 200 S CA -0.344 57.878 58.200 0.036 0.000 1.034 200 S CB 0.117 63.333 63.200 0.026 0.000 0.879 200 S HN 0.273 nan 8.310 nan 0.000 0.528 201 I N 0.880 121.526 120.570 0.127 0.000 2.608 201 I HA 0.515 4.686 4.170 0.002 0.000 0.295 201 I C -0.040 176.158 176.117 0.134 0.000 1.049 201 I CA -0.755 60.624 61.300 0.131 0.000 1.063 201 I CB 2.173 40.230 38.000 0.094 0.000 1.248 201 I HN 0.697 nan 8.210 nan 0.000 0.424 202 R N 6.361 126.906 120.500 0.074 0.000 2.437 202 R HA 0.651 4.992 4.340 0.002 0.000 0.310 202 R C -1.420 174.817 176.300 -0.104 0.000 0.955 202 R CA -0.522 55.475 56.100 -0.171 0.000 0.851 202 R CB 0.997 31.203 30.300 -0.156 0.000 1.161 202 R HN 0.502 nan 8.270 nan 0.000 0.446 203 I N 3.292 123.679 120.570 -0.305 0.000 2.460 203 I HA 0.335 4.507 4.170 0.002 0.000 0.298 203 I C -0.531 175.347 176.117 -0.397 0.000 0.989 203 I CA -0.794 60.249 61.300 -0.428 0.000 1.173 203 I CB 1.551 39.119 38.000 -0.720 0.000 1.338 203 I HN 0.683 nan 8.210 nan 0.000 0.456 204 Q N 6.361 125.923 119.800 -0.398 0.000 2.891 204 Q HA 0.440 4.781 4.340 0.002 0.000 0.242 204 Q C -2.630 173.215 176.000 -0.258 0.000 0.959 204 Q CA -1.546 54.115 55.803 -0.238 0.000 0.707 204 Q CB 1.769 30.467 28.738 -0.067 0.000 1.283 204 Q HN 0.314 nan 8.270 nan 0.000 0.480 205 P HA 0.060 nan 4.420 nan 0.000 0.272 205 P C -0.022 177.245 177.300 -0.055 0.000 1.223 205 P CA -0.068 62.972 63.100 -0.099 0.000 0.784 205 P CB 1.129 32.838 31.700 0.015 0.000 0.923 206 S N 0.174 115.853 115.700 -0.035 0.000 2.685 206 S HA 0.421 4.892 4.470 0.002 0.000 0.240 206 S C 0.769 175.371 174.600 0.002 0.000 0.967 206 S CA 0.016 58.206 58.200 -0.017 0.000 1.009 206 S CB -0.927 62.264 63.200 -0.015 0.000 0.776 206 S HN 0.620 nan 8.310 nan 0.000 0.467 207 G N 0.751 109.559 108.800 0.013 0.000 3.107 207 G HA2 0.443 4.404 3.960 0.002 0.000 0.233 207 G HA3 0.443 4.404 3.960 0.002 0.000 0.233 207 G C 0.391 175.342 174.900 0.086 0.000 1.168 207 G CA 0.097 45.214 45.100 0.029 0.000 0.801 207 G HN 0.191 nan 8.290 nan 0.000 0.605 208 T N -0.126 114.504 114.554 0.127 0.000 2.851 208 T HA 0.223 4.575 4.350 0.002 0.000 0.262 208 T C 0.383 175.380 174.700 0.495 0.000 1.043 208 T CA 1.630 63.900 62.100 0.284 0.000 1.140 208 T CB -0.390 68.666 68.868 0.314 0.000 0.872 208 T HN 0.604 nan 8.240 nan 0.000 0.446 209 F N -1.561 118.524 119.950 0.226 0.000 2.685 209 F HA 0.623 5.151 4.527 0.003 0.000 0.315 209 F C -1.289 174.633 175.800 0.203 0.000 1.126 209 F CA -2.580 55.559 58.000 0.231 0.000 0.950 209 F CB 0.681 39.856 39.000 0.292 0.000 1.360 209 F HN -0.200 nan 8.300 nan 0.000 0.469 210 Y N 3.635 123.975 120.300 0.066 0.000 2.594 210 Y HA 0.286 4.837 4.550 0.002 0.000 0.344 210 Y C -0.382 175.398 175.900 -0.199 0.000 1.185 210 Y CA -1.499 56.545 58.100 -0.094 0.000 1.565 210 Y CB -1.108 37.336 38.460 -0.028 0.000 1.415 210 Y HN 0.647 nan 8.280 nan 0.000 0.488 211 D N 1.309 121.416 120.400 -0.489 0.000 2.294 211 D HA 0.010 4.651 4.640 0.002 0.000 0.250 211 D C 1.221 177.334 176.300 -0.311 0.000 1.058 211 D CA -0.612 53.058 54.000 -0.551 0.000 0.950 211 D CB 0.323 40.606 40.800 -0.861 0.000 1.158 211 D HN 0.450 nan 8.370 nan 0.000 0.453 212 Y N 0.098 120.266 120.300 -0.221 0.000 2.144 212 Y HA -0.366 4.185 4.550 0.002 0.000 0.277 212 Y C 2.066 177.926 175.900 -0.067 0.000 1.229 212 Y CA 2.766 60.816 58.100 -0.083 0.000 1.144 212 Y CB 0.123 38.595 38.460 0.021 0.000 0.953 212 Y HN 0.684 nan 8.280 nan 0.000 0.515 213 E N -0.827 119.411 120.200 0.063 0.000 2.158 213 E HA -0.103 4.248 4.350 0.002 0.000 0.191 213 E C 2.233 178.791 176.600 -0.069 0.000 0.982 213 E CA 0.701 57.124 56.400 0.038 0.000 0.823 213 E CB -0.212 29.523 29.700 0.058 0.000 0.766 213 E HN 0.548 nan 8.360 nan 0.000 0.468 214 A N 1.489 124.228 122.820 -0.134 0.000 1.897 214 A HA -0.143 4.178 4.320 0.002 0.000 0.215 214 A C 1.998 179.521 177.584 -0.101 0.000 1.181 214 A CA 1.232 53.231 52.037 -0.063 0.000 0.620 214 A CB -0.234 18.761 19.000 -0.009 0.000 0.821 214 A HN 0.087 nan 8.150 nan 0.000 0.443 215 K N -1.583 118.516 120.400 -0.501 0.000 2.009 215 K HA -0.165 4.157 4.320 0.002 0.000 0.210 215 K C 1.568 177.738 176.600 -0.718 0.000 1.049 215 K CA 2.071 57.831 56.287 -0.878 0.000 0.929 215 K CB -0.301 31.294 32.500 -1.510 0.000 0.714 215 K HN 0.705 nan 8.250 nan 0.000 0.440 216 Y N -1.028 119.066 120.300 -0.343 0.000 2.526 216 Y HA 0.210 4.761 4.550 0.002 0.000 0.265 216 Y C 0.337 175.917 175.900 -0.532 0.000 1.092 216 Y CA -0.338 57.460 58.100 -0.503 0.000 1.277 216 Y CB 0.578 38.715 38.460 -0.539 0.000 1.228 216 Y HN -0.163 nan 8.280 nan 0.000 0.507 217 L N 0.219 121.382 121.223 -0.100 0.000 2.637 217 L HA 0.553 4.894 4.340 0.002 0.000 0.241 217 L C -0.288 176.610 176.870 0.046 0.000 1.398 217 L CA -0.211 54.612 54.840 -0.028 0.000 0.895 217 L CB 1.169 43.244 42.059 0.026 0.000 1.183 217 L HN -0.047 nan 8.230 nan 0.000 0.497 218 S N -0.220 115.547 115.700 0.111 0.000 2.582 218 S HA 0.311 4.782 4.470 0.002 0.000 0.287 218 S C -0.701 174.002 174.600 0.173 0.000 1.146 218 S CA -0.603 57.663 58.200 0.110 0.000 0.941 218 S CB 1.013 64.251 63.200 0.063 0.000 1.115 218 S HN 0.482 nan 8.310 nan 0.000 0.458 219 D N 3.403 123.877 120.400 0.122 0.000 2.388 219 D HA 0.085 4.726 4.640 0.002 0.000 0.221 219 D C 1.067 177.394 176.300 0.044 0.000 1.133 219 D CA 0.057 54.115 54.000 0.097 0.000 0.831 219 D CB 0.572 41.418 40.800 0.076 0.000 0.962 219 D HN 0.833 nan 8.370 nan 0.000 0.502 220 E N 0.753 120.971 120.200 0.030 0.000 2.251 220 E HA -0.041 4.311 4.350 0.002 0.000 0.194 220 E C 1.239 177.801 176.600 -0.064 0.000 0.964 220 E CA 0.080 56.474 56.400 -0.009 0.000 0.868 220 E CB -0.297 29.401 29.700 -0.005 0.000 0.828 220 E HN -0.071 nan 8.360 nan 0.000 0.481 221 T N 1.090 115.600 114.554 -0.073 0.000 2.946 221 T HA -0.069 4.283 4.350 0.002 0.000 0.312 221 T C -0.071 174.347 174.700 -0.470 0.000 1.066 221 T CA 0.146 62.100 62.100 -0.243 0.000 1.138 221 T CB 0.573 69.333 68.868 -0.180 0.000 1.014 221 T HN 0.047 nan 8.240 nan 0.000 0.544 222 Q N 2.684 122.133 119.800 -0.585 0.000 2.309 222 Q HA 0.404 4.745 4.340 0.002 0.000 0.264 222 Q C -1.460 174.023 176.000 -0.861 0.000 1.008 222 Q CA -0.631 54.820 55.803 -0.586 0.000 0.853 222 Q CB 2.143 30.738 28.738 -0.238 0.000 1.314 222 Q HN 0.786 nan 8.270 nan 0.000 0.448 223 Y N 0.827 120.850 120.300 -0.461 0.000 2.391 223 Y HA 0.499 5.050 4.550 0.002 0.000 0.341 223 Y C -0.822 174.621 175.900 -0.763 0.000 0.965 223 Y CA -0.795 57.055 58.100 -0.418 0.000 1.067 223 Y CB 1.291 39.599 38.460 -0.253 0.000 1.199 223 Y HN 0.434 nan 8.280 nan 0.000 0.450 224 F N 2.261 122.249 119.950 0.063 0.000 2.477 224 F HA 0.595 5.123 4.527 0.003 0.000 0.335 224 F C -0.448 175.379 175.800 0.044 0.000 1.130 224 F CA -0.908 57.111 58.000 0.031 0.000 0.948 224 F CB 1.595 40.592 39.000 -0.005 0.000 1.154 224 F HN 0.458 nan 8.300 nan 0.000 0.439 225 C N 6.272 125.669 119.300 0.160 0.000 2.432 225 C HA 0.647 5.108 4.460 0.002 0.000 0.334 225 C C -2.187 172.859 174.990 0.093 0.000 1.155 225 C CA -1.639 57.443 59.018 0.107 0.000 1.335 225 C CB 0.439 28.208 27.740 0.050 0.000 1.964 225 C HN 0.669 nan 8.230 nan 0.000 0.444 226 P HA 0.257 nan 4.420 nan 0.000 0.286 226 P C 0.636 178.027 177.300 0.151 0.000 1.293 226 P CA -0.069 63.088 63.100 0.095 0.000 0.770 226 P CB 0.498 32.234 31.700 0.060 0.000 1.206 227 A N -0.289 122.632 122.820 0.169 0.000 2.139 227 A HA 0.097 4.418 4.320 0.002 0.000 0.221 227 A C 1.585 179.277 177.584 0.179 0.000 1.159 227 A CA 1.664 53.844 52.037 0.238 0.000 0.662 227 A CB -1.808 17.393 19.000 0.335 0.000 0.796 227 A HN 0.898 nan 8.150 nan 0.000 0.463 228 G N -2.495 106.371 108.800 0.111 0.000 2.160 228 G HA2 -0.168 3.794 3.960 0.002 0.000 0.244 228 G HA3 -0.168 3.794 3.960 0.002 0.000 0.244 228 G C -0.110 174.819 174.900 0.048 0.000 1.022 228 G CA 0.361 45.488 45.100 0.045 0.000 0.741 228 G HN 0.680 nan 8.290 nan 0.000 0.508 229 L N 0.581 121.848 121.223 0.074 0.000 2.325 229 L HA 0.569 4.911 4.340 0.002 0.000 0.279 229 L C 0.855 177.741 176.870 0.028 0.000 1.054 229 L CA -0.647 54.230 54.840 0.062 0.000 0.804 229 L CB 0.929 43.034 42.059 0.077 0.000 1.200 229 L HN 0.289 nan 8.230 nan 0.000 0.436 230 E N 2.026 122.237 120.200 0.017 0.000 2.415 230 E HA 0.025 4.376 4.350 0.002 0.000 0.262 230 E C 0.571 177.172 176.600 0.002 0.000 1.038 230 E CA 0.403 56.806 56.400 0.004 0.000 0.921 230 E CB 0.908 30.606 29.700 -0.003 0.000 0.950 230 E HN 0.781 nan 8.360 nan 0.000 0.438 231 A N 2.781 125.598 122.820 -0.004 0.000 2.225 231 A HA -0.151 4.170 4.320 0.002 0.000 0.215 231 A C 2.069 179.645 177.584 -0.014 0.000 1.164 231 A CA 1.395 53.425 52.037 -0.011 0.000 0.710 231 A CB -0.197 18.796 19.000 -0.012 0.000 0.780 231 A HN 0.508 nan 8.150 nan 0.000 0.473 232 S N -0.525 115.169 115.700 -0.009 0.000 2.335 232 S HA -0.178 4.293 4.470 0.002 0.000 0.217 232 S C 2.110 176.711 174.600 0.002 0.000 1.032 232 S CA 1.540 59.735 58.200 -0.009 0.000 0.985 232 S CB -0.264 62.929 63.200 -0.010 0.000 0.896 232 S HN 0.704 nan 8.310 nan 0.000 0.445 233 Q N 0.471 120.285 119.800 0.024 0.000 2.084 233 Q HA -0.075 4.267 4.340 0.002 0.000 0.202 233 Q C 1.978 177.993 176.000 0.025 0.000 0.978 233 Q CA 1.492 57.353 55.803 0.096 0.000 0.844 233 Q CB -0.234 28.569 28.738 0.109 0.000 0.898 233 Q HN 0.345 nan 8.270 nan 0.000 0.426 234 E N 0.084 120.265 120.200 -0.031 0.000 2.472 234 E HA -0.060 4.291 4.350 0.002 0.000 0.200 234 E C 1.030 177.558 176.600 -0.119 0.000 1.046 234 E CA 0.851 57.195 56.400 -0.095 0.000 0.871 234 E CB -0.002 29.667 29.700 -0.051 0.000 0.806 234 E HN 0.379 nan 8.360 nan 0.000 0.533 235 A N -0.270 122.496 122.820 -0.091 0.000 2.108 235 A HA 0.112 4.433 4.320 0.002 0.000 0.206 235 A C 1.753 179.270 177.584 -0.111 0.000 1.212 235 A CA 0.135 52.117 52.037 -0.091 0.000 0.843 235 A CB 0.022 18.988 19.000 -0.056 0.000 0.902 235 A HN 0.125 nan 8.150 nan 0.000 0.477 236 N N 0.307 118.948 118.700 -0.097 0.000 2.270 236 N HA -0.040 4.701 4.740 0.002 0.000 0.181 236 N C 1.667 177.024 175.510 -0.255 0.000 1.016 236 N CA 0.706 53.705 53.050 -0.086 0.000 0.870 236 N CB -0.170 38.354 38.487 0.062 0.000 0.979 236 N HN 0.441 nan 8.380 nan 0.000 0.431 237 L N 1.602 122.544 121.223 -0.468 0.000 1.961 237 L HA -0.201 4.140 4.340 0.002 0.000 0.209 237 L C 2.303 178.926 176.870 -0.411 0.000 1.075 237 L CA 1.454 55.854 54.840 -0.732 0.000 0.749 237 L CB -0.434 41.099 42.059 -0.876 0.000 0.890 237 L HN 0.143 nan 8.230 nan 0.000 0.433 238 Q N -0.509 119.113 119.800 -0.297 0.000 2.133 238 Q HA -0.277 4.064 4.340 0.002 0.000 0.208 238 Q C 2.109 178.007 176.000 -0.171 0.000 0.991 238 Q CA 2.100 57.778 55.803 -0.208 0.000 0.867 238 Q CB -0.330 28.313 28.738 -0.158 0.000 0.911 238 Q HN 0.654 nan 8.270 nan 0.000 0.417 239 A N 0.392 123.119 122.820 -0.155 0.000 1.930 239 A HA -0.132 4.190 4.320 0.002 0.000 0.217 239 A C 1.992 179.504 177.584 -0.121 0.000 1.175 239 A CA 1.086 53.056 52.037 -0.113 0.000 0.627 239 A CB -0.423 18.523 19.000 -0.091 0.000 0.815 239 A HN 0.360 nan 8.150 nan 0.000 0.443 240 L N -0.312 120.807 121.223 -0.173 0.000 2.044 240 L HA -0.014 4.328 4.340 0.002 0.000 0.205 240 L C 2.234 178.982 176.870 -0.204 0.000 1.075 240 L CA 1.792 56.517 54.840 -0.192 0.000 0.747 240 L CB -0.535 41.380 42.059 -0.241 0.000 0.903 240 L HN 0.095 nan 8.230 nan 0.000 0.435 241 V N -0.290 119.496 119.914 -0.213 0.000 2.515 241 V HA -0.223 3.899 4.120 0.002 0.000 0.250 241 V C 2.472 178.524 176.094 -0.070 0.000 1.058 241 V CA 1.717 63.913 62.300 -0.173 0.000 1.064 241 V CB -0.481 31.222 31.823 -0.199 0.000 0.675 241 V HN 0.499 nan 8.190 nan 0.000 0.461 242 L N -0.494 120.687 121.223 -0.071 0.000 2.131 242 L HA -0.024 4.317 4.340 0.002 0.000 0.206 242 L C 2.365 179.278 176.870 0.072 0.000 1.087 242 L CA 1.771 56.618 54.840 0.012 0.000 0.767 242 L CB -0.402 41.636 42.059 -0.036 0.000 0.917 242 L HN 0.134 nan 8.230 nan 0.000 0.441 243 K N -0.634 119.768 120.400 0.003 0.000 2.057 243 K HA -0.106 4.215 4.320 0.002 0.000 0.207 243 K C 2.115 178.735 176.600 0.034 0.000 1.049 243 K CA 1.271 57.563 56.287 0.009 0.000 0.931 243 K CB -0.324 32.152 32.500 -0.040 0.000 0.714 243 K HN 0.448 nan 8.250 nan 0.000 0.440 244 A N 0.462 123.259 122.820 -0.037 0.000 1.883 244 A HA -0.212 4.109 4.320 0.002 0.000 0.217 244 A C 1.916 179.633 177.584 0.222 0.000 1.186 244 A CA 1.450 53.427 52.037 -0.099 0.000 0.624 244 A CB -0.929 17.866 19.000 -0.342 0.000 0.822 244 A HN 0.526 nan 8.150 nan 0.000 0.444 245 W N 1.103 122.411 121.300 0.014 0.000 2.379 245 W HA -0.177 4.484 4.660 0.002 0.000 0.307 245 W C 2.918 179.478 176.519 0.069 0.000 1.200 245 W CA 2.934 60.313 57.345 0.057 0.000 1.297 245 W CB -0.561 28.905 29.460 0.009 0.000 1.140 245 W HN 0.466 nan 8.180 nan 0.000 0.507 246 T N -3.776 110.901 114.554 0.205 0.000 2.867 246 T HA -0.152 4.200 4.350 0.002 0.000 0.268 246 T C 1.647 176.372 174.700 0.041 0.000 1.057 246 T CA 1.910 64.061 62.100 0.085 0.000 1.136 246 T CB -0.846 68.092 68.868 0.116 0.000 0.874 246 T HN 0.005 nan 8.240 nan 0.000 0.466 247 T N 1.853 116.467 114.554 0.100 0.000 2.821 247 T HA 0.100 4.452 4.350 0.002 0.000 0.267 247 T C 1.629 176.372 174.700 0.070 0.000 1.046 247 T CA 0.756 62.927 62.100 0.118 0.000 1.139 247 T CB -0.347 68.656 68.868 0.225 0.000 0.871 247 T HN 0.146 nan 8.240 nan 0.000 0.454 248 L N 0.424 121.682 121.223 0.058 0.000 2.240 248 L HA 0.302 4.644 4.340 0.002 0.000 0.211 248 L C 1.971 178.749 176.870 -0.152 0.000 1.106 248 L CA 1.315 56.117 54.840 -0.062 0.000 0.793 248 L CB -1.016 41.024 42.059 -0.032 0.000 0.927 248 L HN 0.511 nan 8.230 nan 0.000 0.446 249 G N -1.750 106.938 108.800 -0.186 0.000 2.136 249 G HA2 -0.276 3.686 3.960 0.002 0.000 0.242 249 G HA3 -0.276 3.686 3.960 0.002 0.000 0.242 249 G C 0.561 175.250 174.900 -0.352 0.000 0.989 249 G CA 0.196 45.173 45.100 -0.205 0.000 0.682 249 G HN 0.342 nan 8.290 nan 0.000 0.522 250 C N 0.561 119.482 119.300 -0.633 0.000 2.689 250 C HA 0.644 5.105 4.460 0.002 0.000 0.409 250 C C 0.872 175.169 174.990 -1.155 0.000 1.293 250 C CA 0.610 59.080 59.018 -0.913 0.000 2.136 250 C CB 0.565 27.490 27.740 -1.359 0.000 2.719 250 C HN 0.913 nan 8.230 nan 0.000 0.644 251 K N 0.672 120.702 120.400 -0.617 0.000 2.466 251 K HA 0.720 5.042 4.320 0.002 0.000 0.277 251 K C 0.611 177.399 176.600 0.313 0.000 1.039 251 K CA -0.081 56.162 56.287 -0.074 0.000 0.904 251 K CB 0.561 33.042 32.500 -0.030 0.000 1.506 251 K HN 1.018 nan 8.250 nan 0.000 0.441 252 G N 0.099 109.126 108.800 0.378 0.000 5.059 252 G HA2 -0.286 3.676 3.960 0.002 0.000 0.336 252 G HA3 -0.286 3.676 3.960 0.002 0.000 0.336 252 G C -0.485 174.712 174.900 0.495 0.000 1.364 252 G CA 0.976 46.280 45.100 0.339 0.000 1.020 252 G HN 1.217 nan 8.290 nan 0.000 0.807 253 W N 0.632 122.077 121.300 0.241 0.000 3.146 253 W HA 0.684 5.345 4.660 0.003 0.000 0.319 253 W C 0.102 176.797 176.519 0.294 0.000 1.258 253 W CA -0.449 57.000 57.345 0.173 0.000 1.189 253 W CB 0.534 30.016 29.460 0.036 0.000 1.412 253 W HN 1.940 nan 8.180 nan 0.000 0.567 254 G N 1.458 110.246 108.800 -0.019 0.000 2.322 254 G HA2 0.511 4.472 3.960 0.002 0.000 0.295 254 G HA3 0.511 4.472 3.960 0.002 0.000 0.295 254 G C -2.391 172.467 174.900 -0.070 0.000 1.369 254 G CA -1.251 43.770 45.100 -0.133 0.000 0.821 254 G HN 0.688 nan 8.290 nan 0.000 0.536 255 R N -0.258 120.223 120.500 -0.032 0.000 2.522 255 R HA 0.573 4.915 4.340 0.002 0.000 0.283 255 R C -1.166 175.164 176.300 0.049 0.000 1.074 255 R CA -0.731 55.359 56.100 -0.016 0.000 0.925 255 R CB 1.478 31.762 30.300 -0.028 0.000 1.205 255 R HN 0.480 nan 8.270 nan 0.000 0.436 256 I N 3.343 123.937 120.570 0.039 0.000 2.359 256 I HA 0.264 4.435 4.170 0.002 0.000 0.294 256 I C -0.426 175.718 176.117 0.046 0.000 0.987 256 I CA -0.760 60.579 61.300 0.065 0.000 1.225 256 I CB 1.749 39.775 38.000 0.042 0.000 1.366 256 I HN 0.389 nan 8.210 nan 0.000 0.466 257 D N 6.144 126.591 120.400 0.078 0.000 2.177 257 D HA 0.604 5.246 4.640 0.002 0.000 0.247 257 D C -0.401 175.945 176.300 0.077 0.000 1.063 257 D CA -0.102 53.954 54.000 0.093 0.000 0.867 257 D CB 2.366 43.236 40.800 0.116 0.000 1.168 257 D HN 0.100 nan 8.370 nan 0.000 0.445 258 V N 0.799 120.783 119.914 0.116 0.000 3.188 258 V HA 0.605 4.727 4.120 0.002 0.000 0.305 258 V C -0.360 175.901 176.094 0.278 0.000 1.232 258 V CA -0.907 61.478 62.300 0.142 0.000 1.043 258 V CB 2.286 34.138 31.823 0.047 0.000 1.068 258 V HN 0.463 nan 8.190 nan 0.000 0.439 259 M N 1.883 121.666 119.600 0.306 0.000 2.520 259 M HA 0.544 5.025 4.480 0.002 0.000 0.280 259 M C -1.524 174.966 176.300 0.317 0.000 1.232 259 M CA -0.382 55.125 55.300 0.346 0.000 0.892 259 M CB 2.653 35.342 32.600 0.148 0.000 1.728 259 M HN 0.425 nan 8.290 nan 0.000 0.475 260 L N 1.112 122.506 121.223 0.286 0.000 2.399 260 L HA 0.448 4.789 4.340 0.002 0.000 0.266 260 L C -0.612 176.331 176.870 0.122 0.000 1.114 260 L CA -0.002 54.875 54.840 0.063 0.000 0.804 260 L CB 0.995 43.077 42.059 0.038 0.000 1.146 260 L HN 0.615 nan 8.230 nan 0.000 0.451 261 D N -0.697 119.781 120.400 0.130 0.000 2.547 261 D HA 0.230 4.872 4.640 0.002 0.000 0.231 261 D C 0.602 176.953 176.300 0.085 0.000 1.099 261 D CA -0.448 53.653 54.000 0.168 0.000 0.901 261 D CB 2.217 43.196 40.800 0.298 0.000 1.478 261 D HN 0.330 nan 8.370 nan 0.000 0.471 262 S N 0.088 115.831 115.700 0.071 0.000 2.413 262 S HA -0.207 4.264 4.470 0.002 0.000 0.237 262 S C 1.030 175.647 174.600 0.029 0.000 1.044 262 S CA 1.808 60.034 58.200 0.044 0.000 1.024 262 S CB -0.300 62.930 63.200 0.050 0.000 0.829 262 S HN 0.663 nan 8.310 nan 0.000 0.475 263 D N -0.285 120.148 120.400 0.054 0.000 2.349 263 D HA 0.149 4.790 4.640 0.002 0.000 0.224 263 D C 1.204 177.486 176.300 -0.030 0.000 1.029 263 D CA 0.841 54.859 54.000 0.030 0.000 0.879 263 D CB -0.772 40.073 40.800 0.074 0.000 0.906 263 D HN 0.421 nan 8.370 nan 0.000 0.528 264 G N 0.027 108.786 108.800 -0.068 0.000 2.143 264 G HA2 -0.292 3.669 3.960 0.002 0.000 0.249 264 G HA3 -0.292 3.669 3.960 0.002 0.000 0.249 264 G C -0.026 174.687 174.900 -0.312 0.000 0.981 264 G CA 0.150 45.149 45.100 -0.168 0.000 0.665 264 G HN 0.489 nan 8.290 nan 0.000 0.528 265 Q N -1.090 118.525 119.800 -0.307 0.000 2.205 265 Q HA 0.693 5.034 4.340 0.002 0.000 0.249 265 Q C -0.510 175.081 176.000 -0.682 0.000 0.948 265 Q CA -0.836 54.664 55.803 -0.504 0.000 0.895 265 Q CB 1.060 29.510 28.738 -0.481 0.000 1.249 265 Q HN 0.177 nan 8.270 nan 0.000 0.458 266 F N 1.218 120.873 119.950 -0.492 0.000 2.411 266 F HA 0.284 4.813 4.527 0.003 0.000 0.350 266 F C -0.596 174.862 175.800 -0.570 0.000 1.114 266 F CA -0.278 57.478 58.000 -0.407 0.000 1.135 266 F CB 0.464 39.270 39.000 -0.323 0.000 1.120 266 F HN 0.343 nan 8.300 nan 0.000 0.495 267 Y N 3.308 123.676 120.300 0.113 0.000 2.364 267 Y HA 0.471 5.022 4.550 0.001 0.000 0.340 267 Y C -0.247 175.655 175.900 0.004 0.000 0.975 267 Y CA -1.034 57.089 58.100 0.038 0.000 1.089 267 Y CB 1.333 39.810 38.460 0.028 0.000 1.192 267 Y HN 0.320 nan 8.280 nan 0.000 0.454 268 L N 4.446 125.709 121.223 0.066 0.000 2.278 268 L HA 0.099 4.441 4.340 0.002 0.000 0.287 268 L C 0.377 177.294 176.870 0.079 0.000 1.072 268 L CA -0.223 54.553 54.840 -0.108 0.000 0.819 268 L CB 0.815 42.555 42.059 -0.531 0.000 1.176 268 L HN 0.713 nan 8.230 nan 0.000 0.435 269 L N 2.975 124.268 121.223 0.118 0.000 2.071 269 L HA 0.100 4.441 4.340 0.002 0.000 0.201 269 L C 0.685 177.718 176.870 0.272 0.000 1.076 269 L CA 1.300 56.236 54.840 0.160 0.000 0.755 269 L CB -0.137 41.987 42.059 0.109 0.000 0.915 269 L HN 0.795 nan 8.230 nan 0.000 0.445 270 E N -2.775 117.620 120.200 0.325 0.000 2.411 270 E HA 0.606 4.957 4.350 0.002 0.000 0.279 270 E C -1.468 175.362 176.600 0.383 0.000 1.132 270 E CA -0.729 55.916 56.400 0.407 0.000 0.876 270 E CB 0.870 30.663 29.700 0.154 0.000 1.335 270 E HN -0.038 nan 8.360 nan 0.000 0.436 271 A N 1.282 124.312 122.820 0.350 0.000 2.350 271 A HA 0.659 4.980 4.320 0.002 0.000 0.324 271 A C -1.064 176.591 177.584 0.118 0.000 1.118 271 A CA -0.887 51.308 52.037 0.263 0.000 0.783 271 A CB 0.850 20.063 19.000 0.355 0.000 1.236 271 A HN 0.517 nan 8.150 nan 0.000 0.457 272 N N 1.852 120.598 118.700 0.078 0.000 2.483 272 N HA 0.202 4.944 4.740 0.002 0.000 0.267 272 N C 0.411 175.880 175.510 -0.068 0.000 0.998 272 N CA 0.079 53.128 53.050 -0.003 0.000 0.918 272 N CB 1.744 40.217 38.487 -0.024 0.000 1.215 272 N HN 0.748 nan 8.380 nan 0.000 0.500 273 T N -2.448 112.057 114.554 -0.082 0.000 3.148 273 T HA 0.020 4.371 4.350 0.002 0.000 0.253 273 T C 0.722 175.239 174.700 -0.304 0.000 1.134 273 T CA 0.156 62.165 62.100 -0.153 0.000 1.051 273 T CB 0.084 68.903 68.868 -0.082 0.000 0.959 273 T HN 0.277 nan 8.240 nan 0.000 0.525 274 S N 2.227 117.765 115.700 -0.269 0.000 2.564 274 S HA 0.442 4.913 4.470 0.002 0.000 0.141 274 S C -3.095 171.468 174.600 -0.062 0.000 1.474 274 S CA -1.140 56.947 58.200 -0.188 0.000 1.236 274 S CB 0.493 63.758 63.200 0.108 0.000 1.481 274 S HN 0.091 nan 8.310 nan 0.000 0.397 275 P HA 0.274 nan 4.420 nan 0.000 0.269 275 P C 0.712 178.075 177.300 0.106 0.000 1.215 275 P CA 0.100 63.109 63.100 -0.152 0.000 0.780 275 P CB 0.343 31.923 31.700 -0.200 0.000 0.898 276 G N 1.649 110.432 108.800 -0.028 0.000 2.667 276 G HA2 0.387 4.348 3.960 0.002 0.000 0.250 276 G HA3 0.387 4.348 3.960 0.002 0.000 0.250 276 G C 0.079 175.167 174.900 0.314 0.000 1.212 276 G CA -0.328 44.826 45.100 0.089 0.000 0.874 276 G HN 0.403 nan 8.290 nan 0.000 0.561 277 M N 1.456 121.277 119.600 0.368 0.000 4.494 277 M HA 0.120 4.602 4.480 0.002 0.000 0.546 277 M C 0.356 176.857 176.300 0.334 0.000 2.065 277 M CA -0.421 55.141 55.300 0.437 0.000 0.552 277 M CB -0.029 32.908 32.600 0.561 0.000 1.463 277 M HN 0.694 nan 8.290 nan 0.000 0.596 278 T N -1.885 112.814 114.554 0.242 0.000 2.849 278 T HA 0.333 4.684 4.350 0.002 0.000 0.276 278 T C 1.311 176.094 174.700 0.138 0.000 0.971 278 T CA 0.165 62.357 62.100 0.154 0.000 0.949 278 T CB 1.376 70.347 68.868 0.171 0.000 1.093 278 T HN 0.343 nan 8.240 nan 0.000 0.545 279 S N -0.784 114.988 115.700 0.120 0.000 2.595 279 S HA -0.088 4.384 4.470 0.002 0.000 0.235 279 S C 0.967 175.617 174.600 0.084 0.000 0.974 279 S CA 0.780 59.034 58.200 0.090 0.000 0.942 279 S CB -0.834 62.422 63.200 0.094 0.000 0.766 279 S HN 0.868 nan 8.310 nan 0.000 0.536 280 H N -0.016 119.060 119.070 0.011 0.000 2.986 280 H HA 0.473 5.031 4.556 0.002 0.000 0.267 280 H C 0.428 175.713 175.328 -0.072 0.000 1.072 280 H CA -0.109 55.919 56.048 -0.034 0.000 1.202 280 H CB 0.525 30.310 29.762 0.038 0.000 1.535 280 H HN 0.256 nan 8.280 nan 0.000 0.522 281 S N 0.549 116.319 115.700 0.117 0.000 2.579 281 S HA 0.058 4.529 4.470 0.002 0.000 0.275 281 S C 1.493 176.100 174.600 0.012 0.000 1.345 281 S CA -0.239 58.018 58.200 0.095 0.000 1.031 281 S CB 0.708 64.015 63.200 0.179 0.000 0.892 281 S HN 0.275 nan 8.310 nan 0.000 0.529 282 L N 2.478 123.718 121.223 0.028 0.000 2.131 282 L HA -0.039 4.302 4.340 0.002 0.000 0.206 282 L C 2.244 179.139 176.870 0.041 0.000 1.087 282 L CA 0.620 55.467 54.840 0.013 0.000 0.767 282 L CB -0.526 41.572 42.059 0.065 0.000 0.917 282 L HN 0.505 nan 8.230 nan 0.000 0.441 283 V N 0.527 120.497 119.914 0.093 0.000 2.332 283 V HA -0.166 3.955 4.120 0.002 0.000 0.248 283 V C -0.277 175.866 176.094 0.082 0.000 1.055 283 V CA 2.039 64.411 62.300 0.120 0.000 1.038 283 V CB -1.559 30.410 31.823 0.244 0.000 0.651 283 V HN 0.361 nan 8.190 nan 0.000 0.450 284 P HA -0.114 nan 4.420 nan 0.000 0.219 284 P C 1.862 179.193 177.300 0.052 0.000 1.150 284 P CA 1.354 64.509 63.100 0.091 0.000 0.814 284 P CB -0.041 31.830 31.700 0.286 0.000 0.787 285 M N -0.537 119.070 119.600 0.012 0.000 2.099 285 M HA -0.093 4.388 4.480 0.002 0.000 0.262 285 M C 1.988 178.276 176.300 -0.020 0.000 1.067 285 M CA 2.009 57.284 55.300 -0.042 0.000 1.124 285 M CB -0.447 32.079 32.600 -0.124 0.000 1.353 285 M HN -0.106 nan 8.290 nan 0.000 0.410 286 A N -0.031 122.786 122.820 -0.005 0.000 1.930 286 A HA -0.027 4.294 4.320 0.002 0.000 0.217 286 A C 2.206 179.787 177.584 -0.006 0.000 1.175 286 A CA 1.762 53.798 52.037 -0.001 0.000 0.627 286 A CB -0.992 18.011 19.000 0.005 0.000 0.815 286 A HN 0.623 nan 8.150 nan 0.000 0.443 287 A N 0.061 122.877 122.820 -0.006 0.000 1.872 287 A HA -0.065 4.256 4.320 0.002 0.000 0.214 287 A C 2.154 179.730 177.584 -0.014 0.000 1.187 287 A CA 1.902 53.928 52.037 -0.019 0.000 0.614 287 A CB -0.478 18.498 19.000 -0.040 0.000 0.826 287 A HN 0.500 nan 8.150 nan 0.000 0.442 288 R N -0.000 120.498 120.500 -0.003 0.000 2.094 288 R HA -0.252 4.089 4.340 0.002 0.000 0.239 288 R C 2.273 178.570 176.300 -0.004 0.000 1.137 288 R CA 2.422 58.524 56.100 0.002 0.000 0.943 288 R CB -0.754 29.552 30.300 0.009 0.000 0.850 288 R HN 0.490 nan 8.270 nan 0.000 0.433 289 Q N -0.001 119.796 119.800 -0.006 0.000 2.248 289 Q HA -0.078 4.264 4.340 0.002 0.000 0.208 289 Q C 0.976 176.972 176.000 -0.006 0.000 0.984 289 Q CA 2.037 57.838 55.803 -0.004 0.000 0.875 289 Q CB -0.365 28.374 28.738 0.000 0.000 0.910 289 Q HN 0.480 nan 8.270 nan 0.000 0.433 290 A N -1.010 121.804 122.820 -0.010 0.000 2.532 290 A HA 0.534 4.855 4.320 0.002 0.000 0.273 290 A C 1.199 178.773 177.584 -0.015 0.000 1.342 290 A CA 0.303 52.331 52.037 -0.015 0.000 0.929 290 A CB -0.888 18.099 19.000 -0.022 0.000 1.051 290 A HN 0.634 nan 8.150 nan 0.000 0.521 291 G N 0.196 108.990 108.800 -0.011 0.000 2.203 291 G HA2 -0.324 3.638 3.960 0.002 0.000 0.263 291 G HA3 -0.324 3.638 3.960 0.002 0.000 0.263 291 G C 0.271 175.165 174.900 -0.011 0.000 1.012 291 G CA 0.945 46.039 45.100 -0.009 0.000 0.749 291 G HN 1.005 nan 8.290 nan 0.000 0.512 292 M N -0.389 119.202 119.600 -0.015 0.000 2.494 292 M HA 0.786 5.268 4.480 0.002 0.000 0.300 292 M C 0.525 176.822 176.300 -0.006 0.000 1.189 292 M CA -0.336 54.952 55.300 -0.020 0.000 0.982 292 M CB 1.740 34.317 32.600 -0.038 0.000 1.534 292 M HN 0.530 nan 8.290 nan 0.000 0.488 293 S N -0.110 115.590 115.700 -0.000 0.000 2.638 293 S HA 0.442 4.913 4.470 0.002 0.000 0.298 293 S C 0.320 174.953 174.600 0.055 0.000 1.111 293 S CA -0.819 57.404 58.200 0.039 0.000 1.027 293 S CB 1.306 64.531 63.200 0.041 0.000 1.064 293 S HN 0.766 nan 8.310 nan 0.000 0.525 294 F N 2.299 122.233 119.950 -0.026 0.000 2.184 294 F HA -0.190 4.338 4.527 0.002 0.000 0.301 294 F C 2.490 178.266 175.800 -0.040 0.000 1.076 294 F CA 2.251 60.234 58.000 -0.028 0.000 1.295 294 F CB -0.497 38.486 39.000 -0.028 0.000 1.026 294 F HN 0.736 nan 8.300 nan 0.000 0.494 295 S N -0.906 114.883 115.700 0.149 0.000 2.395 295 S HA -0.168 4.304 4.470 0.002 0.000 0.225 295 S C 1.846 176.424 174.600 -0.035 0.000 1.027 295 S CA 0.796 59.032 58.200 0.060 0.000 0.965 295 S CB -0.659 62.575 63.200 0.057 0.000 0.812 295 S HN 0.527 nan 8.310 nan 0.000 0.482 296 Q N 0.673 120.450 119.800 -0.037 0.000 2.061 296 Q HA -0.085 4.257 4.340 0.002 0.000 0.204 296 Q C 2.209 178.149 176.000 -0.100 0.000 0.984 296 Q CA 1.495 57.265 55.803 -0.054 0.000 0.846 296 Q CB -0.496 28.218 28.738 -0.040 0.000 0.902 296 Q HN 0.512 nan 8.270 nan 0.000 0.421 297 L N 0.136 121.266 121.223 -0.154 0.000 1.944 297 L HA -0.206 4.136 4.340 0.002 0.000 0.218 297 L C 2.190 178.914 176.870 -0.243 0.000 1.075 297 L CA 1.804 56.513 54.840 -0.219 0.000 0.767 297 L CB -1.105 40.750 42.059 -0.341 0.000 0.890 297 L HN 0.040 nan 8.230 nan 0.000 0.434 298 V N -0.778 118.949 119.914 -0.311 0.000 2.380 298 V HA -0.295 3.826 4.120 0.002 0.000 0.251 298 V C 2.537 178.599 176.094 -0.053 0.000 1.063 298 V CA 1.804 63.983 62.300 -0.202 0.000 1.055 298 V CB -0.187 31.460 31.823 -0.292 0.000 0.657 298 V HN 0.454 nan 8.190 nan 0.000 0.455 299 V N -0.375 119.494 119.914 -0.074 0.000 2.343 299 V HA -0.223 3.898 4.120 0.002 0.000 0.247 299 V C 2.607 178.673 176.094 -0.047 0.000 1.051 299 V CA 2.150 64.429 62.300 -0.036 0.000 1.036 299 V CB -0.851 30.951 31.823 -0.035 0.000 0.654 299 V HN 0.449 nan 8.190 nan 0.000 0.451 300 R N -0.140 120.312 120.500 -0.079 0.000 2.081 300 R HA -0.093 4.249 4.340 0.002 0.000 0.235 300 R C 2.223 178.454 176.300 -0.115 0.000 1.131 300 R CA 1.675 57.725 56.100 -0.083 0.000 0.960 300 R CB -0.413 29.838 30.300 -0.083 0.000 0.856 300 R HN 0.486 nan 8.270 nan 0.000 0.436 301 I N 0.717 121.172 120.570 -0.191 0.000 2.226 301 I HA -0.306 3.866 4.170 0.002 0.000 0.245 301 I C 2.383 178.341 176.117 -0.266 0.000 1.100 301 I CA 0.817 61.907 61.300 -0.349 0.000 1.374 301 I CB -0.235 37.296 38.000 -0.781 0.000 1.057 301 I HN 0.139 nan 8.210 nan 0.000 0.413 302 L N 0.661 121.816 121.223 -0.112 0.000 2.141 302 L HA -0.167 4.174 4.340 0.002 0.000 0.209 302 L C 2.321 179.165 176.870 -0.044 0.000 1.094 302 L CA 1.755 56.574 54.840 -0.035 0.000 0.763 302 L CB -0.483 41.641 42.059 0.109 0.000 0.908 302 L HN 0.173 nan 8.230 nan 0.000 0.437 303 E N -0.603 119.570 120.200 -0.045 0.000 2.153 303 E HA -0.202 4.150 4.350 0.002 0.000 0.194 303 E C 2.038 178.614 176.600 -0.040 0.000 0.988 303 E CA 1.250 57.630 56.400 -0.034 0.000 0.811 303 E CB -0.157 29.523 29.700 -0.032 0.000 0.746 303 E HN 0.543 nan 8.360 nan 0.000 0.466 304 L N 0.439 121.627 121.223 -0.058 0.000 2.492 304 L HA 0.110 4.451 4.340 0.002 0.000 0.223 304 L C 1.013 177.840 176.870 -0.072 0.000 1.132 304 L CA -0.529 54.282 54.840 -0.049 0.000 0.850 304 L CB -0.215 41.823 42.059 -0.035 0.000 0.966 304 L HN -0.030 nan 8.230 nan 0.000 0.454 305 A N 1.745 124.508 122.820 -0.096 0.000 2.546 305 A HA 0.241 4.563 4.320 0.002 0.000 0.243 305 A C 0.008 177.507 177.584 -0.143 0.000 1.063 305 A CA 0.220 52.178 52.037 -0.132 0.000 0.757 305 A CB -0.119 18.828 19.000 -0.088 0.000 0.991 305 A HN 0.463 nan 8.150 nan 0.000 0.503 306 D N 0.000 120.246 120.400 -0.256 0.000 6.856 306 D HA 0.000 4.641 4.640 0.002 0.000 0.175 306 D CA 0.000 53.857 54.000 -0.238 0.000 0.868 306 D CB 0.000 40.708 40.800 -0.153 0.000 0.688 306 D HN 0.000 nan 8.370 nan 0.000 0.683