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 3lg3_1_B DATA FIRST_RESID 2 DATA SEQUENCE TISRTQQIQQ LEQEWTSPRW KNITRPYSAE DVIKLRGSVN PECTFAQNGA DATA SEQUENCE KKLWELLHGG SRKGYINCLG ALTGGQALQQ AKAGVEAIYX SGWQVAADAN DATA SEQUENCE TASSXYPDQS LYPVDSVPAV VKRINNSFRR ADQIQWSNNI EPGSKGYTDY DATA SEQUENCE FLPIVADAEA GFGGVLNAFE LXKAXIEAGA AGVHFEDQLA AVKKCXXXGG DATA SEQUENCE KVLVPTQEAI QKLVAARLAA DVLGVPTLLI ARTDADAADL LTSDCDPYDR DATA SEQUENCE EFITGDRTAE GFFRTRAGIE QAISRGLAYA PYADLVWCET STPDLALAKR DATA SEQUENCE FADAVHAQFP GKLLAYNCSP SFNWKKNLTD QQIASFQDEL SAXGYKYQFI DATA SEQUENCE TLAGIHSXWF NXFDLAHAYA QGEGXKHYVE KVQQPEFASV DRGYTFASHQ DATA SEQUENCE QEVGTGYFDK VTNIIQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.690 174.700 -0.016 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 3 I N 3.343 123.902 120.570 -0.018 0.000 2.466 3 I HA 0.420 4.597 4.170 0.012 0.000 0.279 3 I C 0.967 177.070 176.117 -0.023 0.000 1.033 3 I CA -0.912 60.375 61.300 -0.022 0.000 1.123 3 I CB 1.765 39.749 38.000 -0.025 0.000 1.237 3 I HN 0.891 nan 8.210 nan 0.000 0.460 4 S N 5.493 121.179 115.700 -0.022 0.000 2.606 4 S HA 0.191 4.668 4.470 0.012 0.000 0.257 4 S C 1.233 175.817 174.600 -0.027 0.000 1.327 4 S CA -0.212 57.975 58.200 -0.022 0.000 0.984 4 S CB 1.322 64.510 63.200 -0.020 0.000 0.941 4 S HN 0.774 nan 8.310 nan 0.000 0.576 5 R N -0.143 120.342 120.500 -0.025 0.000 2.075 5 R HA -0.073 4.274 4.340 0.012 0.000 0.232 5 R C 2.193 178.472 176.300 -0.036 0.000 1.126 5 R CA 1.780 57.862 56.100 -0.030 0.000 0.963 5 R CB -1.149 29.136 30.300 -0.024 0.000 0.858 5 R HN 0.845 nan 8.270 nan 0.000 0.435 6 T N 0.772 115.308 114.554 -0.031 0.000 2.699 6 T HA -0.227 4.130 4.350 0.012 0.000 0.268 6 T C 1.622 176.297 174.700 -0.042 0.000 1.036 6 T CA 1.767 63.847 62.100 -0.034 0.000 1.147 6 T CB -0.237 68.615 68.868 -0.025 0.000 0.862 6 T HN 0.262 nan 8.240 nan 0.000 0.446 7 Q N 1.051 120.827 119.800 -0.039 0.000 2.050 7 Q HA -0.080 4.267 4.340 0.012 0.000 0.202 7 Q C 2.315 178.280 176.000 -0.058 0.000 0.980 7 Q CA 1.644 57.421 55.803 -0.043 0.000 0.840 7 Q CB -0.287 28.430 28.738 -0.034 0.000 0.898 7 Q HN 0.593 nan 8.270 nan 0.000 0.424 8 Q N -0.497 119.268 119.800 -0.059 0.000 2.124 8 Q HA -0.127 4.220 4.340 0.012 0.000 0.202 8 Q C 2.104 178.038 176.000 -0.110 0.000 0.977 8 Q CA 1.505 57.263 55.803 -0.075 0.000 0.850 8 Q CB -0.124 28.577 28.738 -0.061 0.000 0.901 8 Q HN 0.457 nan 8.270 nan 0.000 0.429 9 I N 0.571 121.080 120.570 -0.102 0.000 2.252 9 I HA -0.284 3.893 4.170 0.012 0.000 0.245 9 I C 2.326 178.348 176.117 -0.158 0.000 1.102 9 I CA 1.192 62.413 61.300 -0.133 0.000 1.385 9 I CB -0.237 37.711 38.000 -0.088 0.000 1.064 9 I HN 0.259 nan 8.210 nan 0.000 0.414 10 Q N 0.217 119.950 119.800 -0.111 0.000 2.084 10 Q HA -0.291 4.056 4.340 0.012 0.000 0.202 10 Q C 2.222 178.148 176.000 -0.124 0.000 0.978 10 Q CA 1.568 57.311 55.803 -0.100 0.000 0.844 10 Q CB -0.206 28.494 28.738 -0.063 0.000 0.898 10 Q HN 0.515 nan 8.270 nan 0.000 0.426 11 Q N 0.405 120.133 119.800 -0.121 0.000 2.084 11 Q HA -0.202 4.145 4.340 0.012 0.000 0.202 11 Q C 2.038 177.921 176.000 -0.195 0.000 0.978 11 Q CA 1.049 56.780 55.803 -0.120 0.000 0.844 11 Q CB -0.019 28.663 28.738 -0.093 0.000 0.898 11 Q HN 0.281 nan 8.270 nan 0.000 0.426 12 L N 0.968 122.014 121.223 -0.296 0.000 2.027 12 L HA -0.129 4.218 4.340 0.012 0.000 0.206 12 L C 1.797 178.203 176.870 -0.773 0.000 1.074 12 L CA 1.915 56.425 54.840 -0.549 0.000 0.745 12 L CB -0.445 41.240 42.059 -0.624 0.000 0.898 12 L HN 0.220 nan 8.230 nan 0.000 0.433 13 E N -0.990 118.889 120.200 -0.536 0.000 2.118 13 E HA -0.303 4.054 4.350 0.012 0.000 0.195 13 E C 2.119 178.632 176.600 -0.145 0.000 0.992 13 E CA 1.406 57.602 56.400 -0.340 0.000 0.804 13 E CB -0.111 29.491 29.700 -0.164 0.000 0.741 13 E HN 0.629 nan 8.360 nan 0.000 0.458 14 Q N 0.662 120.386 119.800 -0.126 0.000 2.079 14 Q HA -0.237 4.110 4.340 0.012 0.000 0.200 14 Q C 2.023 178.033 176.000 0.017 0.000 0.974 14 Q CA 1.460 57.243 55.803 -0.033 0.000 0.840 14 Q CB 0.062 28.779 28.738 -0.035 0.000 0.898 14 Q HN 0.041 nan 8.270 nan 0.000 0.430 15 E N 0.017 120.196 120.200 -0.036 0.000 2.118 15 E HA -0.190 4.168 4.350 0.012 0.000 0.195 15 E C 1.163 177.972 176.600 0.349 0.000 0.992 15 E CA 1.462 57.922 56.400 0.100 0.000 0.804 15 E CB -0.396 29.329 29.700 0.042 0.000 0.741 15 E HN 0.496 nan 8.360 nan 0.000 0.458 16 W N 0.694 122.037 121.300 0.071 0.000 2.721 16 W HA 0.052 4.719 4.660 0.012 0.000 0.245 16 W C 1.767 178.365 176.519 0.132 0.000 1.276 16 W CA 1.503 58.870 57.345 0.037 0.000 1.342 16 W CB -1.124 28.253 29.460 -0.138 0.000 1.135 16 W HN 0.282 nan 8.180 nan 0.000 0.654 17 T N -3.178 111.558 114.554 0.303 0.000 3.107 17 T HA 0.085 4.442 4.350 0.012 0.000 0.249 17 T C 1.098 175.901 174.700 0.171 0.000 1.096 17 T CA 0.375 62.594 62.100 0.198 0.000 1.012 17 T CB -0.161 68.782 68.868 0.124 0.000 0.977 17 T HN -0.051 nan 8.240 nan 0.000 0.527 18 S N 1.595 117.420 115.700 0.209 0.000 2.603 18 S HA 0.338 4.816 4.470 0.012 0.000 0.268 18 S C -1.609 173.021 174.600 0.050 0.000 1.317 18 S CA -1.072 57.193 58.200 0.108 0.000 1.012 18 S CB 1.134 64.380 63.200 0.077 0.000 0.926 18 S HN -0.046 nan 8.310 nan 0.000 0.539 19 P HA -0.142 nan 4.420 nan 0.000 0.217 19 P C 1.545 178.779 177.300 -0.111 0.000 1.148 19 P CA 1.143 64.238 63.100 -0.008 0.000 0.834 19 P CB -0.029 31.678 31.700 0.012 0.000 0.783 20 R N -1.100 119.158 120.500 -0.404 0.000 2.127 20 R HA -0.133 4.214 4.340 0.012 0.000 0.238 20 R C 1.215 176.903 176.300 -1.020 0.000 1.134 20 R CA 1.525 56.979 56.100 -1.075 0.000 0.975 20 R CB -1.220 28.179 30.300 -1.502 0.000 0.865 20 R HN 0.303 nan 8.270 nan 0.000 0.447 21 W N 0.949 122.168 121.300 -0.136 0.000 3.123 21 W HA 0.308 4.976 4.660 0.013 0.000 0.383 21 W C -0.082 176.414 176.519 -0.037 0.000 1.102 21 W CA -1.005 56.281 57.345 -0.098 0.000 1.865 21 W CB 0.477 29.892 29.460 -0.075 0.000 1.111 21 W HN -0.304 nan 8.180 nan 0.000 0.621 22 K N 1.542 122.035 120.400 0.154 0.000 2.511 22 K HA -0.115 4.212 4.320 0.012 0.000 0.280 22 K C 0.487 177.172 176.600 0.142 0.000 1.008 22 K CA 0.705 57.074 56.287 0.137 0.000 1.050 22 K CB -0.105 32.468 32.500 0.122 0.000 0.889 22 K HN 0.379 nan 8.250 nan 0.000 0.484 23 N N -0.083 118.680 118.700 0.106 0.000 2.778 23 N HA -0.199 4.548 4.740 0.012 0.000 0.249 23 N C -0.631 174.908 175.510 0.049 0.000 1.069 23 N CA 0.441 53.546 53.050 0.092 0.000 0.831 23 N CB -0.586 37.984 38.487 0.138 0.000 1.142 23 N HN 0.394 nan 8.380 nan 0.000 0.573 24 I N 1.253 121.849 120.570 0.043 0.000 2.331 24 I HA 0.201 4.378 4.170 0.012 0.000 0.292 24 I C 0.758 176.758 176.117 -0.194 0.000 0.998 24 I CA 0.087 61.367 61.300 -0.033 0.000 1.267 24 I CB 1.193 39.261 38.000 0.114 0.000 1.386 24 I HN -0.066 nan 8.210 nan 0.000 0.476 25 T N 7.696 122.060 114.554 -0.316 0.000 2.799 25 T HA 0.484 4.841 4.350 0.012 0.000 0.286 25 T C 0.229 174.671 174.700 -0.430 0.000 0.973 25 T CA -0.589 61.267 62.100 -0.407 0.000 1.035 25 T CB 0.858 69.365 68.868 -0.601 0.000 0.932 25 T HN 0.381 nan 8.240 nan 0.000 0.469 26 R N 3.615 123.807 120.500 -0.512 0.000 2.451 26 R HA 0.315 4.662 4.340 0.012 0.000 0.307 26 R C -2.024 173.920 176.300 -0.594 0.000 0.965 26 R CA -1.773 53.866 56.100 -0.769 0.000 0.865 26 R CB 1.569 31.109 30.300 -1.266 0.000 1.174 26 R HN 0.384 nan 8.270 nan 0.000 0.455 27 P HA 0.010 nan 4.420 nan 0.000 0.255 27 P C -1.215 176.047 177.300 -0.064 0.000 1.357 27 P CA 0.317 63.334 63.100 -0.138 0.000 0.839 27 P CB 0.053 31.769 31.700 0.026 0.000 1.356 28 Y N -2.141 118.149 120.300 -0.017 0.000 2.638 28 Y HA 0.701 5.257 4.550 0.010 0.000 0.339 28 Y C 0.137 176.084 175.900 0.078 0.000 1.084 28 Y CA -1.898 56.214 58.100 0.021 0.000 1.068 28 Y CB 0.244 38.717 38.460 0.021 0.000 1.294 28 Y HN -0.163 nan 8.280 nan 0.000 0.480 29 S N 0.021 115.944 115.700 0.372 0.000 2.690 29 S HA 0.692 5.169 4.470 0.012 0.000 0.291 29 S C 0.927 175.782 174.600 0.425 0.000 1.138 29 S CA -0.326 58.070 58.200 0.327 0.000 1.013 29 S CB 1.464 64.769 63.200 0.176 0.000 1.053 29 S HN 1.279 nan 8.310 nan 0.000 0.539 30 A N 0.616 123.605 122.820 0.283 0.000 1.933 30 A HA -0.106 4.221 4.320 0.012 0.000 0.218 30 A C 2.065 179.647 177.584 -0.005 0.000 1.175 30 A CA 1.801 53.810 52.037 -0.048 0.000 0.628 30 A CB -1.247 17.540 19.000 -0.355 0.000 0.814 30 A HN 1.019 nan 8.150 nan 0.000 0.444 31 E N -0.183 120.032 120.200 0.025 0.000 2.085 31 E HA -0.264 4.093 4.350 0.012 0.000 0.194 31 E C 1.289 177.907 176.600 0.030 0.000 0.994 31 E CA 1.476 57.884 56.400 0.014 0.000 0.801 31 E CB -0.158 29.553 29.700 0.019 0.000 0.743 31 E HN 0.546 nan 8.360 nan 0.000 0.453 32 D N -0.051 120.393 120.400 0.075 0.000 2.123 32 D HA -0.152 4.495 4.640 0.012 0.000 0.196 32 D C 2.061 178.370 176.300 0.016 0.000 0.992 32 D CA 1.143 55.174 54.000 0.051 0.000 0.833 32 D CB -0.230 40.629 40.800 0.099 0.000 0.954 32 D HN 0.122 nan 8.370 nan 0.000 0.455 33 V N 1.477 121.428 119.914 0.062 0.000 2.295 33 V HA -0.205 3.923 4.120 0.012 0.000 0.246 33 V C 2.430 178.531 176.094 0.010 0.000 1.049 33 V CA 0.963 63.286 62.300 0.038 0.000 1.024 33 V CB -0.253 31.656 31.823 0.143 0.000 0.648 33 V HN 0.171 nan 8.190 nan 0.000 0.447 34 I N 0.319 120.884 120.570 -0.008 0.000 2.361 34 I HA -0.226 3.951 4.170 0.012 0.000 0.251 34 I C 2.403 178.513 176.117 -0.013 0.000 1.133 34 I CA 1.589 62.876 61.300 -0.022 0.000 1.413 34 I CB -1.270 36.704 38.000 -0.043 0.000 1.073 34 I HN 0.413 nan 8.210 nan 0.000 0.424 35 K N 1.134 121.527 120.400 -0.010 0.000 2.211 35 K HA -0.138 4.190 4.320 0.012 0.000 0.204 35 K C 1.803 178.397 176.600 -0.010 0.000 1.047 35 K CA 1.184 57.464 56.287 -0.012 0.000 0.935 35 K CB 0.017 32.508 32.500 -0.015 0.000 0.728 35 K HN 0.323 nan 8.250 nan 0.000 0.452 36 L N -0.237 120.984 121.223 -0.003 0.000 2.607 36 L HA 0.152 4.499 4.340 0.012 0.000 0.228 36 L C 2.244 179.136 176.870 0.037 0.000 1.123 36 L CA -0.103 54.747 54.840 0.016 0.000 0.890 36 L CB -0.005 42.071 42.059 0.028 0.000 1.103 36 L HN 0.117 nan 8.230 nan 0.000 0.468 37 R N 0.860 121.372 120.500 0.020 0.000 2.200 37 R HA 0.140 4.487 4.340 0.012 0.000 0.208 37 R C 0.884 177.191 176.300 0.011 0.000 1.033 37 R CA 0.736 56.847 56.100 0.018 0.000 1.000 37 R CB 0.226 30.528 30.300 0.003 0.000 0.906 37 R HN 0.279 nan 8.270 nan 0.000 0.462 38 G N -0.654 108.149 108.800 0.006 0.000 2.828 38 G HA2 -0.307 3.660 3.960 0.012 0.000 0.463 38 G HA3 -0.307 3.660 3.960 0.012 0.000 0.463 38 G C 0.262 175.160 174.900 -0.005 0.000 1.394 38 G CA -0.011 45.090 45.100 0.002 0.000 0.862 38 G HN 0.350 nan 8.290 nan 0.000 0.540 39 S N -1.988 113.709 115.700 -0.006 0.000 2.528 39 S HA 0.443 4.920 4.470 0.012 0.000 0.219 39 S C 0.715 175.309 174.600 -0.010 0.000 0.985 39 S CA 1.175 59.370 58.200 -0.009 0.000 0.914 39 S CB 0.453 63.648 63.200 -0.009 0.000 0.776 39 S HN 1.539 nan 8.310 nan 0.000 0.526 40 V N 2.687 122.596 119.914 -0.009 0.000 2.531 40 V HA 0.535 4.662 4.120 0.012 0.000 0.301 40 V C -1.056 175.031 176.094 -0.011 0.000 1.034 40 V CA -0.841 61.452 62.300 -0.011 0.000 0.865 40 V CB 1.589 33.405 31.823 -0.011 0.000 0.995 40 V HN 0.363 nan 8.190 nan 0.000 0.424 41 N N 5.177 123.868 118.700 -0.014 0.000 2.626 41 N HA 0.541 5.288 4.740 0.012 0.000 0.249 41 N C -2.624 172.873 175.510 -0.020 0.000 1.021 41 N CA -1.346 51.695 53.050 -0.014 0.000 0.886 41 N CB 1.393 39.873 38.487 -0.013 0.000 1.149 41 N HN 0.391 nan 8.380 nan 0.000 0.517 42 P HA 0.067 nan 4.420 nan 0.000 0.265 42 P C -0.331 176.947 177.300 -0.037 0.000 1.193 42 P CA -0.048 63.033 63.100 -0.031 0.000 0.765 42 P CB 0.553 32.235 31.700 -0.030 0.000 0.823 43 E N 1.897 122.068 120.200 -0.048 0.000 2.392 43 E HA 0.094 4.451 4.350 0.012 0.000 0.264 43 E C -1.003 175.553 176.600 -0.073 0.000 1.024 43 E CA -0.026 56.339 56.400 -0.057 0.000 0.903 43 E CB 0.128 29.786 29.700 -0.069 0.000 0.963 43 E HN 0.365 nan 8.360 nan 0.000 0.432 44 C N 5.268 124.530 119.300 -0.062 0.000 2.566 44 C HA 0.233 4.700 4.460 0.012 0.000 0.300 44 C C 1.384 176.327 174.990 -0.078 0.000 1.147 44 C CA -0.481 58.499 59.018 -0.063 0.000 1.644 44 C CB -0.675 27.055 27.740 -0.018 0.000 1.691 44 C HN 0.854 nan 8.230 nan 0.000 0.440 45 T N 1.157 115.605 114.554 -0.177 0.000 2.684 45 T HA -0.127 4.231 4.350 0.012 0.000 0.267 45 T C 1.525 176.164 174.700 -0.102 0.000 1.036 45 T CA 1.863 63.844 62.100 -0.199 0.000 1.148 45 T CB -0.201 68.461 68.868 -0.343 0.000 0.863 45 T HN 0.520 nan 8.240 nan 0.000 0.436 46 F N 1.830 121.731 119.950 -0.081 0.000 2.126 46 F HA 0.022 4.556 4.527 0.012 0.000 0.299 46 F C 2.710 178.503 175.800 -0.013 0.000 1.096 46 F CA 0.302 58.260 58.000 -0.069 0.000 1.255 46 F CB -1.398 37.597 39.000 -0.009 0.000 0.997 46 F HN 0.161 nan 8.300 nan 0.000 0.479 47 A N -0.516 122.415 122.820 0.184 0.000 1.930 47 A HA -0.161 4.166 4.320 0.012 0.000 0.217 47 A C 2.234 179.873 177.584 0.091 0.000 1.175 47 A CA 1.173 53.284 52.037 0.123 0.000 0.627 47 A CB -0.536 18.516 19.000 0.088 0.000 0.815 47 A HN 0.312 nan 8.150 nan 0.000 0.443 48 Q N 0.176 120.012 119.800 0.061 0.000 2.050 48 Q HA -0.158 4.189 4.340 0.012 0.000 0.202 48 Q C 1.783 177.814 176.000 0.053 0.000 0.980 48 Q CA 1.580 57.410 55.803 0.044 0.000 0.840 48 Q CB -0.531 28.215 28.738 0.013 0.000 0.898 48 Q HN 0.663 nan 8.270 nan 0.000 0.424 49 N N 0.294 119.026 118.700 0.053 0.000 2.120 49 N HA -0.112 4.635 4.740 0.012 0.000 0.188 49 N C 1.855 177.419 175.510 0.091 0.000 1.024 49 N CA 1.430 54.514 53.050 0.056 0.000 0.852 49 N CB -0.696 37.807 38.487 0.026 0.000 1.003 49 N HN 0.355 nan 8.380 nan 0.000 0.424 50 G N 0.570 109.439 108.800 0.115 0.000 2.421 50 G HA2 -0.151 3.816 3.960 0.012 0.000 0.216 50 G HA3 -0.151 3.816 3.960 0.012 0.000 0.216 50 G C 1.657 176.630 174.900 0.121 0.000 1.171 50 G CA 1.187 46.364 45.100 0.129 0.000 0.775 50 G HN 0.450 nan 8.290 nan 0.000 0.543 51 A N 0.653 123.539 122.820 0.109 0.000 1.902 51 A HA -0.017 4.310 4.320 0.012 0.000 0.217 51 A C 2.212 179.872 177.584 0.127 0.000 1.181 51 A CA 2.157 54.261 52.037 0.111 0.000 0.623 51 A CB -0.417 18.634 19.000 0.085 0.000 0.818 51 A HN 0.418 nan 8.150 nan 0.000 0.443 52 K N -0.053 120.408 120.400 0.101 0.000 2.026 52 K HA -0.186 4.141 4.320 0.012 0.000 0.208 52 K C 2.181 178.881 176.600 0.165 0.000 1.048 52 K CA 1.811 58.166 56.287 0.113 0.000 0.929 52 K CB -0.206 32.337 32.500 0.072 0.000 0.713 52 K HN 0.431 nan 8.250 nan 0.000 0.439 53 K N 0.459 120.940 120.400 0.136 0.000 2.057 53 K HA -0.154 4.173 4.320 0.012 0.000 0.206 53 K C 2.172 178.859 176.600 0.145 0.000 1.050 53 K CA 1.087 57.452 56.287 0.129 0.000 0.935 53 K CB -0.144 32.422 32.500 0.110 0.000 0.715 53 K HN 0.117 nan 8.250 nan 0.000 0.439 54 L N 0.974 122.293 121.223 0.160 0.000 2.046 54 L HA -0.177 4.171 4.340 0.012 0.000 0.208 54 L C 2.029 179.024 176.870 0.208 0.000 1.077 54 L CA 1.725 56.660 54.840 0.160 0.000 0.747 54 L CB -0.782 41.363 42.059 0.144 0.000 0.896 54 L HN 0.447 nan 8.230 nan 0.000 0.432 55 W N 0.471 121.812 121.300 0.070 0.000 2.358 55 W HA -0.282 4.385 4.660 0.012 0.000 0.303 55 W C 2.325 178.958 176.519 0.190 0.000 1.208 55 W CA 1.808 59.225 57.345 0.121 0.000 1.274 55 W CB 0.000 29.471 29.460 0.018 0.000 1.138 55 W HN 0.401 nan 8.180 nan 0.000 0.515 56 E N 0.768 121.099 120.200 0.218 0.000 2.051 56 E HA -0.237 4.120 4.350 0.012 0.000 0.192 56 E C 2.263 178.883 176.600 0.033 0.000 0.991 56 E CA 2.083 58.546 56.400 0.106 0.000 0.799 56 E CB -1.013 28.754 29.700 0.112 0.000 0.748 56 E HN 0.326 nan 8.360 nan 0.000 0.449 57 L N -0.050 121.197 121.223 0.040 0.000 2.079 57 L HA -0.153 4.194 4.340 0.012 0.000 0.210 57 L C 2.394 179.228 176.870 -0.060 0.000 1.081 57 L CA 0.955 55.799 54.840 0.007 0.000 0.752 57 L CB -0.328 41.758 42.059 0.045 0.000 0.896 57 L HN 0.232 nan 8.230 nan 0.000 0.433 58 L N -1.451 119.691 121.223 -0.134 0.000 2.478 58 L HA -0.093 4.254 4.340 0.012 0.000 0.223 58 L C 0.370 176.826 176.870 -0.691 0.000 1.140 58 L CA 0.427 55.051 54.840 -0.359 0.000 0.842 58 L CB -0.199 41.593 42.059 -0.445 0.000 0.953 58 L HN 0.314 nan 8.230 nan 0.000 0.452 59 H N -1.043 117.848 119.070 -0.298 0.000 2.551 59 H HA 0.412 4.975 4.556 0.012 0.000 0.238 59 H C 0.816 176.055 175.328 -0.149 0.000 1.345 59 H CA 0.268 56.149 56.048 -0.278 0.000 1.105 59 H CB 0.624 30.125 29.762 -0.435 0.000 1.805 59 H HN 0.108 nan 8.280 nan 0.000 0.553 60 G N -0.350 108.417 108.800 -0.054 0.000 2.211 60 G HA2 -0.249 3.718 3.960 0.012 0.000 0.201 60 G HA3 -0.249 3.718 3.960 0.012 0.000 0.201 60 G C 1.350 176.236 174.900 -0.023 0.000 0.997 60 G CA 0.039 45.123 45.100 -0.028 0.000 0.652 60 G HN 0.631 nan 8.290 nan 0.000 0.500 61 G N 0.521 109.307 108.800 -0.023 0.000 2.603 61 G HA2 0.386 4.353 3.960 0.012 0.000 0.214 61 G HA3 0.386 4.353 3.960 0.012 0.000 0.214 61 G C 1.106 175.991 174.900 -0.026 0.000 1.140 61 G CA 1.508 46.601 45.100 -0.011 0.000 0.800 61 G HN 1.699 nan 8.290 nan 0.000 0.533 62 S N -0.059 115.615 115.700 -0.043 0.000 2.562 62 S HA 0.257 4.734 4.470 0.012 0.000 0.281 62 S C 1.258 175.804 174.600 -0.091 0.000 1.333 62 S CA -0.422 57.736 58.200 -0.069 0.000 1.052 62 S CB 1.719 64.866 63.200 -0.089 0.000 0.884 62 S HN 0.338 nan 8.310 nan 0.000 0.506 63 R N 1.863 122.297 120.500 -0.109 0.000 2.081 63 R HA -0.049 4.298 4.340 0.012 0.000 0.235 63 R C 1.682 177.900 176.300 -0.137 0.000 1.131 63 R CA 1.597 57.633 56.100 -0.106 0.000 0.960 63 R CB -0.227 30.012 30.300 -0.102 0.000 0.856 63 R HN 0.693 nan 8.270 nan 0.000 0.436 64 K N -1.117 119.137 120.400 -0.243 0.000 2.367 64 K HA 0.132 4.459 4.320 0.012 0.000 0.194 64 K C 0.895 177.382 176.600 -0.188 0.000 1.027 64 K CA 0.548 56.656 56.287 -0.298 0.000 1.075 64 K CB 1.109 33.224 32.500 -0.642 0.000 0.845 64 K HN 0.378 nan 8.250 nan 0.000 0.529 65 G N 1.453 110.172 108.800 -0.135 0.000 2.195 65 G HA2 -0.288 3.679 3.960 0.012 0.000 0.246 65 G HA3 -0.288 3.679 3.960 0.012 0.000 0.246 65 G C -0.153 174.799 174.900 0.086 0.000 0.984 65 G CA 0.633 45.730 45.100 -0.006 0.000 0.633 65 G HN 0.425 nan 8.290 nan 0.000 0.525 66 Y N -1.275 119.005 120.300 -0.033 0.000 2.588 66 Y HA 0.795 5.352 4.550 0.012 0.000 0.343 66 Y C -0.353 175.536 175.900 -0.017 0.000 1.065 66 Y CA -2.271 55.814 58.100 -0.024 0.000 1.038 66 Y CB 1.055 39.496 38.460 -0.030 0.000 1.297 66 Y HN 0.107 nan 8.280 nan 0.000 0.467 67 I N 3.906 124.538 120.570 0.103 0.000 2.336 67 I HA 0.296 4.473 4.170 0.012 0.000 0.292 67 I C -1.022 175.110 176.117 0.025 0.000 0.991 67 I CA -0.771 60.546 61.300 0.028 0.000 1.227 67 I CB 1.221 39.316 38.000 0.159 0.000 1.366 67 I HN 0.694 nan 8.210 nan 0.000 0.466 68 N N 6.218 124.907 118.700 -0.018 0.000 2.342 68 N HA 0.545 5.292 4.740 0.012 0.000 0.293 68 N C -1.222 174.260 175.510 -0.047 0.000 1.026 68 N CA -0.541 52.502 53.050 -0.013 0.000 0.857 68 N CB 1.693 40.246 38.487 0.109 0.000 1.256 68 N HN 0.448 nan 8.380 nan 0.000 0.484 69 C N 0.866 120.124 119.300 -0.070 0.000 2.913 69 C HA 0.690 5.157 4.460 0.012 0.000 0.322 69 C C -0.531 174.501 174.990 0.070 0.000 1.292 69 C CA -0.830 58.200 59.018 0.019 0.000 1.649 69 C CB 1.277 29.044 27.740 0.045 0.000 2.139 69 C HN 0.715 nan 8.230 nan 0.000 0.475 70 L N 1.466 122.767 121.223 0.129 0.000 2.439 70 L HA 0.540 4.887 4.340 0.012 0.000 0.270 70 L C 0.539 177.533 176.870 0.207 0.000 0.972 70 L CA -0.206 54.713 54.840 0.133 0.000 0.836 70 L CB 1.382 43.490 42.059 0.082 0.000 1.255 70 L HN 0.931 nan 8.230 nan 0.000 0.404 71 G N 2.087 111.052 108.800 0.276 0.000 2.305 71 G HA2 0.418 4.385 3.960 0.012 0.000 0.243 71 G HA3 0.418 4.385 3.960 0.012 0.000 0.243 71 G C -0.127 174.854 174.900 0.136 0.000 1.288 71 G CA 0.125 45.404 45.100 0.298 0.000 0.901 71 G HN 0.723 nan 8.290 nan 0.000 0.516 72 A N 2.268 125.133 122.820 0.074 0.000 2.342 72 A HA 0.640 4.967 4.320 0.012 0.000 0.323 72 A C 0.626 178.200 177.584 -0.017 0.000 1.125 72 A CA -0.747 51.306 52.037 0.026 0.000 0.785 72 A CB 1.231 20.241 19.000 0.016 0.000 1.221 72 A HN 1.403 nan 8.150 nan 0.000 0.463 73 L N 0.667 121.881 121.223 -0.016 0.000 2.858 73 L HA 0.432 4.779 4.340 0.012 0.000 0.251 73 L C 0.444 177.290 176.870 -0.040 0.000 1.149 73 L CA 0.279 55.100 54.840 -0.032 0.000 0.955 73 L CB 0.096 42.146 42.059 -0.015 0.000 1.289 73 L HN 0.638 nan 8.230 nan 0.000 0.542 74 T N -4.685 109.841 114.554 -0.046 0.000 2.896 74 T HA 0.576 4.933 4.350 0.012 0.000 0.297 74 T C 1.003 175.634 174.700 -0.115 0.000 1.108 74 T CA -0.048 62.012 62.100 -0.067 0.000 1.004 74 T CB 1.610 70.454 68.868 -0.040 0.000 1.159 74 T HN 0.021 nan 8.240 nan 0.000 0.499 75 G N 0.544 109.253 108.800 -0.151 0.000 2.440 75 G HA2 0.025 3.992 3.960 0.012 0.000 0.218 75 G HA3 0.025 3.992 3.960 0.012 0.000 0.218 75 G C 1.478 176.256 174.900 -0.202 0.000 1.154 75 G CA 0.853 45.813 45.100 -0.232 0.000 0.767 75 G HN 1.150 nan 8.290 nan 0.000 0.552 76 G N -0.105 108.608 108.800 -0.144 0.000 2.408 76 G HA2 -0.152 3.815 3.960 0.012 0.000 0.217 76 G HA3 -0.152 3.815 3.960 0.012 0.000 0.217 76 G C 1.765 176.613 174.900 -0.086 0.000 1.150 76 G CA 0.993 46.011 45.100 -0.136 0.000 0.776 76 G HN 0.492 nan 8.290 nan 0.000 0.542 77 Q N 0.092 119.860 119.800 -0.054 0.000 2.061 77 Q HA -0.077 4.270 4.340 0.012 0.000 0.204 77 Q C 3.051 179.063 176.000 0.020 0.000 0.984 77 Q CA 1.349 57.150 55.803 -0.004 0.000 0.846 77 Q CB -0.275 28.468 28.738 0.008 0.000 0.902 77 Q HN 0.481 nan 8.270 nan 0.000 0.421 78 A N 0.807 123.617 122.820 -0.017 0.000 1.902 78 A HA -0.187 4.140 4.320 0.012 0.000 0.217 78 A C 2.022 179.742 177.584 0.226 0.000 1.181 78 A CA 1.198 53.266 52.037 0.051 0.000 0.623 78 A CB -0.641 18.267 19.000 -0.153 0.000 0.818 78 A HN 0.357 nan 8.150 nan 0.000 0.443 79 L N -0.466 120.835 121.223 0.129 0.000 2.042 79 L HA -0.191 4.157 4.340 0.012 0.000 0.210 79 L C 2.338 179.303 176.870 0.158 0.000 1.076 79 L CA 2.216 57.185 54.840 0.215 0.000 0.749 79 L CB -0.748 41.318 42.059 0.012 0.000 0.893 79 L HN 0.359 nan 8.230 nan 0.000 0.432 80 Q N -0.431 119.421 119.800 0.087 0.000 2.124 80 Q HA -0.210 4.137 4.340 0.012 0.000 0.202 80 Q C 2.200 178.273 176.000 0.121 0.000 0.977 80 Q CA 1.635 57.502 55.803 0.107 0.000 0.850 80 Q CB -0.356 28.446 28.738 0.107 0.000 0.901 80 Q HN 0.695 nan 8.270 nan 0.000 0.429 81 Q N 0.015 119.885 119.800 0.118 0.000 2.084 81 Q HA -0.116 4.231 4.340 0.012 0.000 0.202 81 Q C 2.071 178.119 176.000 0.081 0.000 0.978 81 Q CA 1.459 57.323 55.803 0.102 0.000 0.844 81 Q CB -0.220 28.586 28.738 0.114 0.000 0.898 81 Q HN 0.379 nan 8.270 nan 0.000 0.426 82 A N 1.605 124.488 122.820 0.105 0.000 1.902 82 A HA -0.194 4.133 4.320 0.012 0.000 0.217 82 A C 1.997 179.570 177.584 -0.018 0.000 1.181 82 A CA 1.288 53.327 52.037 0.003 0.000 0.623 82 A CB -0.296 18.690 19.000 -0.023 0.000 0.818 82 A HN 0.103 nan 8.150 nan 0.000 0.443 83 K N -0.228 120.220 120.400 0.079 0.000 2.152 83 K HA -0.101 4.226 4.320 0.012 0.000 0.206 83 K C 1.946 178.572 176.600 0.043 0.000 1.048 83 K CA 1.291 57.621 56.287 0.072 0.000 0.933 83 K CB -0.450 32.129 32.500 0.132 0.000 0.721 83 K HN 0.484 nan 8.250 nan 0.000 0.447 84 A N -0.139 122.713 122.820 0.055 0.000 2.218 84 A HA 0.235 4.563 4.320 0.012 0.000 0.209 84 A C 1.402 178.990 177.584 0.008 0.000 1.168 84 A CA 1.110 53.175 52.037 0.048 0.000 0.804 84 A CB 0.024 19.061 19.000 0.062 0.000 0.834 84 A HN 0.392 nan 8.150 nan 0.000 0.482 85 G N -1.737 107.050 108.800 -0.022 0.000 2.179 85 G HA2 -0.172 3.795 3.960 0.012 0.000 0.220 85 G HA3 -0.172 3.795 3.960 0.012 0.000 0.220 85 G C 0.204 175.079 174.900 -0.043 0.000 0.990 85 G CA -0.048 45.025 45.100 -0.046 0.000 0.646 85 G HN 0.672 nan 8.290 nan 0.000 0.517 86 V N 0.819 120.720 119.914 -0.021 0.000 2.763 86 V HA 0.193 4.320 4.120 0.012 0.000 0.306 86 V C 1.514 177.597 176.094 -0.018 0.000 1.059 86 V CA 1.320 63.615 62.300 -0.007 0.000 1.138 86 V CB 1.346 33.187 31.823 0.030 0.000 0.940 86 V HN 0.496 nan 8.190 nan 0.000 0.489 87 E N 2.154 122.351 120.200 -0.005 0.000 2.364 87 E HA 0.407 4.764 4.350 0.012 0.000 0.196 87 E C 0.335 176.965 176.600 0.049 0.000 0.990 87 E CA 0.642 57.042 56.400 0.000 0.000 0.886 87 E CB 0.725 30.421 29.700 -0.006 0.000 0.866 87 E HN 0.810 nan 8.360 nan 0.000 0.493 88 A N 0.659 123.538 122.820 0.098 0.000 2.606 88 A HA 0.525 4.852 4.320 0.012 0.000 0.293 88 A C -1.511 176.195 177.584 0.203 0.000 1.082 88 A CA -0.728 51.412 52.037 0.172 0.000 0.685 88 A CB 1.258 20.416 19.000 0.264 0.000 1.284 88 A HN -0.016 nan 8.150 nan 0.000 0.408 89 I N 1.447 122.155 120.570 0.231 0.000 2.392 89 I HA 0.358 4.535 4.170 0.012 0.000 0.295 89 I C -0.242 176.021 176.117 0.244 0.000 0.985 89 I CA -0.215 61.216 61.300 0.218 0.000 1.221 89 I CB 1.116 39.233 38.000 0.194 0.000 1.366 89 I HN 0.808 nan 8.210 nan 0.000 0.467 93 G N 2.429 111.342 108.800 0.187 0.000 2.422 93 G HA2 -0.075 3.892 3.960 0.012 0.000 0.218 93 G HA3 -0.075 3.892 3.960 0.012 0.000 0.218 93 G C 1.009 176.083 174.900 0.290 0.000 1.140 93 G CA 0.731 45.968 45.100 0.229 0.000 0.775 93 G HN 0.788 nan 8.290 nan 0.000 0.545 94 W N 1.227 122.629 121.300 0.170 0.000 2.355 94 W HA -0.112 4.554 4.660 0.011 0.000 0.309 94 W C 2.908 179.459 176.519 0.053 0.000 1.206 94 W CA 1.661 59.089 57.345 0.139 0.000 1.284 94 W CB 0.114 29.660 29.460 0.143 0.000 1.145 94 W HN 0.244 nan 8.180 nan 0.000 0.502 95 Q N -0.594 119.481 119.800 0.458 0.000 2.119 95 Q HA -0.206 4.141 4.340 0.012 0.000 0.201 95 Q C 2.093 178.115 176.000 0.038 0.000 0.972 95 Q CA 1.862 57.812 55.803 0.246 0.000 0.847 95 Q CB -0.655 28.166 28.738 0.139 0.000 0.903 95 Q HN 0.221 nan 8.270 nan 0.000 0.433 96 V N 1.134 121.024 119.914 -0.039 0.000 2.343 96 V HA -0.288 3.839 4.120 0.012 0.000 0.247 96 V C 2.326 178.267 176.094 -0.256 0.000 1.051 96 V CA 1.831 64.005 62.300 -0.211 0.000 1.036 96 V CB -0.959 30.637 31.823 -0.377 0.000 0.654 96 V HN 0.398 nan 8.190 nan 0.000 0.451 97 A N -0.072 122.640 122.820 -0.180 0.000 1.908 97 A HA -0.190 4.137 4.320 0.012 0.000 0.218 97 A C 2.386 179.969 177.584 -0.002 0.000 1.181 97 A CA 2.380 54.448 52.037 0.052 0.000 0.627 97 A CB -0.757 18.321 19.000 0.131 0.000 0.818 97 A HN 0.594 nan 8.150 nan 0.000 0.445 98 A N -1.956 120.789 122.820 -0.126 0.000 1.929 98 A HA 0.063 4.390 4.320 0.012 0.000 0.216 98 A C 1.563 179.195 177.584 0.080 0.000 1.176 98 A CA 2.024 54.003 52.037 -0.096 0.000 0.628 98 A CB -0.085 18.790 19.000 -0.209 0.000 0.816 98 A HN 0.418 nan 8.150 nan 0.000 0.444 99 D N -3.702 116.738 120.400 0.066 0.000 2.619 99 D HA 0.354 5.001 4.640 0.012 0.000 0.300 99 D C -0.225 176.113 176.300 0.062 0.000 1.502 99 D CA 0.697 54.785 54.000 0.147 0.000 0.865 99 D CB 0.505 41.504 40.800 0.332 0.000 1.343 99 D HN 0.283 nan 8.370 nan 0.000 0.447 100 A N 1.030 123.842 122.820 -0.014 0.000 3.368 100 A HA 0.383 4.710 4.320 0.012 0.000 0.211 100 A C -0.477 177.044 177.584 -0.105 0.000 1.004 100 A CA -0.705 51.304 52.037 -0.047 0.000 1.059 100 A CB -0.681 18.289 19.000 -0.050 0.000 1.298 100 A HN 0.196 nan 8.150 nan 0.000 0.613 101 N N -1.521 117.129 118.700 -0.084 0.000 2.457 101 N HA 0.505 5.252 4.740 0.012 0.000 0.290 101 N C 0.697 176.201 175.510 -0.010 0.000 1.232 101 N CA 0.030 53.023 53.050 -0.094 0.000 0.852 101 N CB 0.759 39.193 38.487 -0.089 0.000 1.313 101 N HN 0.002 nan 8.380 nan 0.000 0.522 102 T N -4.489 110.076 114.554 0.019 0.000 3.160 102 T HA 0.132 4.489 4.350 0.012 0.000 0.257 102 T C 1.280 176.017 174.700 0.062 0.000 1.147 102 T CA 0.371 62.489 62.100 0.030 0.000 1.064 102 T CB -0.490 68.392 68.868 0.023 0.000 0.949 102 T HN 0.642 nan 8.240 nan 0.000 0.526 103 A N 0.948 123.836 122.820 0.114 0.000 2.251 103 A HA 0.514 4.841 4.320 0.012 0.000 0.209 103 A C 1.452 179.062 177.584 0.045 0.000 1.187 103 A CA 0.304 52.414 52.037 0.121 0.000 0.823 103 A CB -0.543 18.616 19.000 0.264 0.000 0.846 103 A HN 0.471 nan 8.150 nan 0.000 0.486 104 S N -0.345 115.366 115.700 0.017 0.000 3.641 104 S HA -0.134 4.343 4.470 0.012 0.000 0.346 104 S C 0.414 174.975 174.600 -0.066 0.000 1.074 104 S CA 0.780 58.969 58.200 -0.018 0.000 1.026 104 S CB -1.804 61.389 63.200 -0.011 0.000 0.908 104 S HN 0.728 nan 8.310 nan 0.000 0.479 108 P HA 0.052 nan 4.420 nan 0.000 0.277 108 P C -0.754 176.433 177.300 -0.189 0.000 1.276 108 P CA -0.068 62.932 63.100 -0.167 0.000 0.788 108 P CB 0.864 32.539 31.700 -0.042 0.000 1.114 109 D N 0.021 120.271 120.400 -0.250 0.000 2.558 109 D HA 0.079 4.726 4.640 0.012 0.000 0.221 109 D C -0.011 176.254 176.300 -0.058 0.000 1.143 109 D CA 0.259 54.172 54.000 -0.145 0.000 1.010 109 D CB -0.516 40.260 40.800 -0.041 0.000 1.068 109 D HN 0.196 nan 8.370 nan 0.000 0.511 110 Q N 0.647 120.382 119.800 -0.107 0.000 2.063 110 Q HA 0.124 4.471 4.340 0.012 0.000 0.245 110 Q C -0.139 175.710 176.000 -0.252 0.000 0.828 110 Q CA -0.336 55.382 55.803 -0.142 0.000 1.089 110 Q CB 0.670 29.343 28.738 -0.108 0.000 1.232 110 Q HN 0.280 nan 8.270 nan 0.000 0.445 111 S N 0.423 115.918 115.700 -0.343 0.000 3.749 111 S HA -0.153 4.324 4.470 0.012 0.000 0.348 111 S C 0.541 174.833 174.600 -0.513 0.000 1.045 111 S CA 0.309 58.144 58.200 -0.608 0.000 1.051 111 S CB -1.106 61.665 63.200 -0.715 0.000 0.898 111 S HN 0.578 nan 8.310 nan 0.000 0.472 112 L N 0.105 121.030 121.223 -0.497 0.000 2.416 112 L HA 0.211 4.558 4.340 0.012 0.000 0.216 112 L C 1.275 177.836 176.870 -0.514 0.000 1.098 112 L CA 0.252 54.748 54.840 -0.573 0.000 0.840 112 L CB -0.195 41.310 42.059 -0.924 0.000 0.981 112 L HN 0.708 nan 8.230 nan 0.000 0.462 113 Y N -0.629 119.569 120.300 -0.171 0.000 2.298 113 Y HA 0.526 5.084 4.550 0.013 0.000 0.329 113 Y C -2.466 173.492 175.900 0.096 0.000 1.293 113 Y CA -3.911 54.217 58.100 0.047 0.000 1.388 113 Y CB -1.300 37.261 38.460 0.170 0.000 1.309 113 Y HN -0.211 nan 8.280 nan 0.000 0.544 114 P HA -0.002 nan 4.420 nan 0.000 0.271 114 P C 0.674 177.954 177.300 -0.034 0.000 1.218 114 P CA -0.296 62.854 63.100 0.083 0.000 0.780 114 P CB 1.392 33.138 31.700 0.077 0.000 0.901 115 V N 2.215 121.933 119.914 -0.327 0.000 2.867 115 V HA -0.186 3.942 4.120 0.012 0.000 0.260 115 V C 1.257 177.138 176.094 -0.354 0.000 1.099 115 V CA 2.335 64.192 62.300 -0.739 0.000 1.122 115 V CB -1.017 30.382 31.823 -0.707 0.000 0.708 115 V HN 0.633 nan 8.190 nan 0.000 0.490 116 D N -1.498 118.806 120.400 -0.160 0.000 2.349 116 D HA -0.042 4.605 4.640 0.012 0.000 0.224 116 D C 1.890 178.150 176.300 -0.067 0.000 1.029 116 D CA 0.909 54.851 54.000 -0.096 0.000 0.879 116 D CB 0.035 40.800 40.800 -0.058 0.000 0.906 116 D HN 0.440 nan 8.370 nan 0.000 0.528 117 S N 0.008 115.686 115.700 -0.037 0.000 2.348 117 S HA -0.097 4.380 4.470 0.012 0.000 0.221 117 S C 2.175 176.701 174.600 -0.124 0.000 1.033 117 S CA 0.991 59.144 58.200 -0.077 0.000 1.010 117 S CB -0.270 62.839 63.200 -0.152 0.000 0.891 117 S HN 0.205 nan 8.310 nan 0.000 0.442 118 V N 2.787 122.641 119.914 -0.101 0.000 2.358 118 V HA -0.073 4.054 4.120 0.012 0.000 0.246 118 V C -0.816 175.219 176.094 -0.098 0.000 1.047 118 V CA 1.584 63.818 62.300 -0.110 0.000 1.035 118 V CB -1.726 30.055 31.823 -0.071 0.000 0.658 118 V HN 0.317 nan 8.190 nan 0.000 0.452 119 P HA -0.174 nan 4.420 nan 0.000 0.216 119 P C 1.700 178.964 177.300 -0.059 0.000 1.150 119 P CA 2.013 65.074 63.100 -0.064 0.000 0.837 119 P CB -0.142 31.523 31.700 -0.057 0.000 0.786 120 A N -0.718 122.064 122.820 -0.064 0.000 1.908 120 A HA -0.166 4.161 4.320 0.012 0.000 0.218 120 A C 2.253 179.794 177.584 -0.071 0.000 1.181 120 A CA 1.974 53.977 52.037 -0.057 0.000 0.627 120 A CB -1.649 17.319 19.000 -0.054 0.000 0.818 120 A HN 0.072 nan 8.150 nan 0.000 0.445 121 V N -0.588 119.271 119.914 -0.091 0.000 2.591 121 V HA -0.155 3.973 4.120 0.012 0.000 0.249 121 V C 2.492 178.513 176.094 -0.121 0.000 1.053 121 V CA 1.497 63.734 62.300 -0.106 0.000 1.068 121 V CB -0.670 31.084 31.823 -0.116 0.000 0.689 121 V HN 0.343 nan 8.190 nan 0.000 0.462 122 V N 0.523 120.372 119.914 -0.108 0.000 2.332 122 V HA -0.339 3.788 4.120 0.012 0.000 0.248 122 V C 2.484 178.518 176.094 -0.099 0.000 1.055 122 V CA 2.543 64.781 62.300 -0.104 0.000 1.038 122 V CB -0.715 31.067 31.823 -0.069 0.000 0.651 122 V HN 0.592 nan 8.190 nan 0.000 0.450 123 K N 0.050 120.413 120.400 -0.061 0.000 2.063 123 K HA -0.216 4.111 4.320 0.012 0.000 0.208 123 K C 2.402 178.956 176.600 -0.077 0.000 1.048 123 K CA 1.607 57.876 56.287 -0.030 0.000 0.928 123 K CB -0.153 32.346 32.500 -0.002 0.000 0.713 123 K HN 0.368 nan 8.250 nan 0.000 0.442 124 R N 0.385 120.824 120.500 -0.102 0.000 2.083 124 R HA -0.124 4.223 4.340 0.012 0.000 0.237 124 R C 2.434 178.598 176.300 -0.227 0.000 1.137 124 R CA 1.893 57.915 56.100 -0.130 0.000 0.951 124 R CB -0.444 29.786 30.300 -0.117 0.000 0.851 124 R HN 0.280 nan 8.270 nan 0.000 0.434 125 I N 1.113 121.502 120.570 -0.302 0.000 2.179 125 I HA -0.291 3.886 4.170 0.012 0.000 0.242 125 I C 1.891 177.559 176.117 -0.748 0.000 1.088 125 I CA 1.133 62.098 61.300 -0.558 0.000 1.357 125 I CB -0.356 37.326 38.000 -0.531 0.000 1.051 125 I HN 0.182 nan 8.210 nan 0.000 0.409 126 N N 0.926 119.349 118.700 -0.463 0.000 2.223 126 N HA -0.146 4.601 4.740 0.012 0.000 0.185 126 N C 1.529 176.875 175.510 -0.275 0.000 1.016 126 N CA 1.055 53.856 53.050 -0.415 0.000 0.863 126 N CB -0.452 37.713 38.487 -0.538 0.000 0.983 126 N HN 0.364 nan 8.380 nan 0.000 0.429 127 N N 0.350 118.945 118.700 -0.175 0.000 2.216 127 N HA 0.002 4.750 4.740 0.012 0.000 0.183 127 N C 1.679 177.117 175.510 -0.121 0.000 1.017 127 N CA 0.569 53.581 53.050 -0.062 0.000 0.861 127 N CB -0.271 38.205 38.487 -0.019 0.000 0.986 127 N HN 0.087 nan 8.380 nan 0.000 0.428 128 S N 0.553 116.117 115.700 -0.226 0.000 2.356 128 S HA 0.002 4.479 4.470 0.012 0.000 0.223 128 S C 1.875 176.356 174.600 -0.199 0.000 1.032 128 S CA 0.746 58.808 58.200 -0.230 0.000 1.005 128 S CB -0.449 62.578 63.200 -0.288 0.000 0.867 128 S HN 0.340 nan 8.310 nan 0.000 0.449 129 F N 1.413 121.155 119.950 -0.346 0.000 2.095 129 F HA -0.177 4.357 4.527 0.012 0.000 0.298 129 F C 2.851 178.229 175.800 -0.703 0.000 1.104 129 F CA 1.108 58.759 58.000 -0.582 0.000 1.232 129 F CB -0.206 38.387 39.000 -0.679 0.000 0.987 129 F HN 0.133 nan 8.300 nan 0.000 0.475 130 R N 0.680 121.078 120.500 -0.170 0.000 2.073 130 R HA -0.211 4.136 4.340 0.012 0.000 0.234 130 R C 2.320 178.559 176.300 -0.102 0.000 1.134 130 R CA 1.613 57.752 56.100 0.065 0.000 0.952 130 R CB -0.225 30.254 30.300 0.297 0.000 0.850 130 R HN 0.030 nan 8.270 nan 0.000 0.433 131 R N 0.380 120.779 120.500 -0.168 0.000 2.075 131 R HA -0.021 4.327 4.340 0.012 0.000 0.232 131 R C 2.025 178.128 176.300 -0.328 0.000 1.126 131 R CA 1.783 57.730 56.100 -0.255 0.000 0.963 131 R CB -0.608 29.590 30.300 -0.170 0.000 0.858 131 R HN 0.335 nan 8.270 nan 0.000 0.435 132 A N 0.246 122.810 122.820 -0.428 0.000 1.908 132 A HA -0.244 4.083 4.320 0.012 0.000 0.218 132 A C 1.974 179.222 177.584 -0.559 0.000 1.181 132 A CA 2.129 53.748 52.037 -0.697 0.000 0.627 132 A CB -0.949 17.238 19.000 -1.356 0.000 0.818 132 A HN 0.576 nan 8.150 nan 0.000 0.445 133 D N -1.139 119.036 120.400 -0.374 0.000 2.117 133 D HA -0.162 4.485 4.640 0.012 0.000 0.198 133 D C 2.107 178.462 176.300 0.092 0.000 0.982 133 D CA 1.529 55.549 54.000 0.033 0.000 0.828 133 D CB -0.165 40.706 40.800 0.119 0.000 0.967 133 D HN 0.593 nan 8.370 nan 0.000 0.464 134 Q N -0.258 119.501 119.800 -0.068 0.000 2.096 134 Q HA -0.135 4.212 4.340 0.012 0.000 0.204 134 Q C 2.377 178.387 176.000 0.016 0.000 0.982 134 Q CA 1.213 56.951 55.803 -0.108 0.000 0.850 134 Q CB -0.073 28.309 28.738 -0.593 0.000 0.901 134 Q HN 0.456 nan 8.270 nan 0.000 0.422 135 I N 0.997 121.519 120.570 -0.081 0.000 2.127 135 I HA -0.368 3.809 4.170 0.012 0.000 0.241 135 I C 2.795 179.003 176.117 0.152 0.000 1.075 135 I CA 1.738 63.072 61.300 0.057 0.000 1.334 135 I CB -0.489 37.501 38.000 -0.017 0.000 1.040 135 I HN 0.346 nan 8.210 nan 0.000 0.405 136 Q N 0.499 120.402 119.800 0.172 0.000 2.084 136 Q HA -0.269 4.078 4.340 0.012 0.000 0.202 136 Q C 2.310 178.469 176.000 0.265 0.000 0.978 136 Q CA 1.634 57.571 55.803 0.224 0.000 0.844 136 Q CB -0.892 28.019 28.738 0.289 0.000 0.898 136 Q HN 0.678 nan 8.270 nan 0.000 0.426 137 W N 2.711 124.097 121.300 0.143 0.000 2.363 137 W HA -0.172 4.495 4.660 0.012 0.000 0.296 137 W C 2.188 178.777 176.519 0.117 0.000 1.212 137 W CA 2.386 59.814 57.345 0.138 0.000 1.260 137 W CB -0.256 29.291 29.460 0.144 0.000 1.131 137 W HN 0.455 nan 8.180 nan 0.000 0.530 138 S N -0.015 115.888 115.700 0.339 0.000 2.447 138 S HA -0.177 4.300 4.470 0.012 0.000 0.233 138 S C 0.968 175.614 174.600 0.077 0.000 1.006 138 S CA 1.297 59.631 58.200 0.223 0.000 0.957 138 S CB -0.906 62.471 63.200 0.296 0.000 0.773 138 S HN 0.408 nan 8.310 nan 0.000 0.507 139 N N 1.820 120.561 118.700 0.068 0.000 2.279 139 N HA 0.268 5.015 4.740 0.012 0.000 0.226 139 N C -0.635 174.857 175.510 -0.030 0.000 1.126 139 N CA -0.131 52.934 53.050 0.024 0.000 0.846 139 N CB 0.133 38.652 38.487 0.053 0.000 1.050 139 N HN 0.207 nan 8.380 nan 0.000 0.502 140 N N 0.286 118.915 118.700 -0.119 0.000 2.782 140 N HA -0.170 4.577 4.740 0.012 0.000 0.251 140 N C -0.988 174.428 175.510 -0.156 0.000 1.101 140 N CA 0.790 53.716 53.050 -0.207 0.000 0.764 140 N CB -1.332 37.071 38.487 -0.139 0.000 1.122 140 N HN 0.379 nan 8.380 nan 0.000 0.561 141 I N 1.284 121.817 120.570 -0.063 0.000 2.307 141 I HA 0.194 4.371 4.170 0.012 0.000 0.289 141 I C 0.566 176.760 176.117 0.128 0.000 1.021 141 I CA -0.170 61.163 61.300 0.055 0.000 1.224 141 I CB 0.867 38.958 38.000 0.151 0.000 1.376 141 I HN -0.035 nan 8.210 nan 0.000 0.470 142 E N 7.031 127.249 120.200 0.029 0.000 2.355 142 E HA 0.467 4.824 4.350 0.012 0.000 0.261 142 E C -2.587 173.823 176.600 -0.316 0.000 0.943 142 E CA -2.390 54.027 56.400 0.029 0.000 0.806 142 E CB 1.083 30.705 29.700 -0.130 0.000 1.286 142 E HN 0.221 nan 8.360 nan 0.000 0.424 143 P HA -0.044 nan 4.420 nan 0.000 0.261 143 P C 0.517 177.527 177.300 -0.483 0.000 1.183 143 P CA 1.339 63.728 63.100 -1.185 0.000 0.761 143 P CB 0.253 31.585 31.700 -0.614 0.000 0.785 144 G N 1.841 110.431 108.800 -0.349 0.000 2.232 144 G HA2 -0.224 3.743 3.960 0.012 0.000 0.226 144 G HA3 -0.224 3.743 3.960 0.012 0.000 0.226 144 G C 0.397 175.261 174.900 -0.061 0.000 0.996 144 G CA -0.116 44.906 45.100 -0.130 0.000 0.626 144 G HN 0.567 nan 8.290 nan 0.000 0.509 145 S N 1.071 116.737 115.700 -0.056 0.000 2.576 145 S HA 0.418 4.895 4.470 0.012 0.000 0.276 145 S C 0.537 175.172 174.600 0.058 0.000 1.339 145 S CA -0.065 58.138 58.200 0.005 0.000 1.039 145 S CB 1.470 64.679 63.200 0.016 0.000 0.902 145 S HN 0.593 nan 8.310 nan 0.000 0.516 146 K N 1.067 121.489 120.400 0.037 0.000 2.472 146 K HA 0.197 4.525 4.320 0.012 0.000 0.280 146 K C 1.149 177.788 176.600 0.065 0.000 1.028 146 K CA 0.954 57.268 56.287 0.045 0.000 1.045 146 K CB -0.367 32.148 32.500 0.025 0.000 0.902 146 K HN 0.910 nan 8.250 nan 0.000 0.478 147 G N 3.083 111.924 108.800 0.069 0.000 2.175 147 G HA2 -0.313 3.654 3.960 0.012 0.000 0.244 147 G HA3 -0.313 3.654 3.960 0.012 0.000 0.244 147 G C -0.355 174.593 174.900 0.080 0.000 0.982 147 G CA 0.303 45.440 45.100 0.062 0.000 0.641 147 G HN 0.745 nan 8.290 nan 0.000 0.527 148 Y N 2.335 122.628 120.300 -0.013 0.000 2.442 148 Y HA 0.543 5.100 4.550 0.012 0.000 0.330 148 Y C 0.277 176.111 175.900 -0.111 0.000 1.129 148 Y CA 0.787 58.873 58.100 -0.025 0.000 1.365 148 Y CB 1.035 39.496 38.460 0.002 0.000 1.233 148 Y HN 0.076 nan 8.280 nan 0.000 0.529 149 T N 6.315 120.279 114.554 -0.984 0.000 2.824 149 T HA 0.101 4.458 4.350 0.012 0.000 0.282 149 T C -1.323 172.414 174.700 -1.604 0.000 0.993 149 T CA -0.740 60.668 62.100 -1.154 0.000 0.967 149 T CB 0.767 68.945 68.868 -1.149 0.000 0.960 149 T HN 0.544 nan 8.240 nan 0.000 0.441 150 D N 1.884 121.656 120.400 -1.047 0.000 2.383 150 D HA 0.103 4.750 4.640 0.012 0.000 0.245 150 D C 0.257 176.224 176.300 -0.555 0.000 1.263 150 D CA -0.093 53.578 54.000 -0.549 0.000 0.936 150 D CB 0.187 40.927 40.800 -0.100 0.000 1.053 150 D HN 0.547 nan 8.370 nan 0.000 0.507 151 Y N 2.128 122.138 120.300 -0.484 0.000 2.516 151 Y HA 0.043 4.600 4.550 0.012 0.000 0.291 151 Y C 0.971 176.150 175.900 -1.203 0.000 1.131 151 Y CA 0.175 57.820 58.100 -0.758 0.000 1.281 151 Y CB -0.005 38.034 38.460 -0.703 0.000 1.013 151 Y HN 0.333 nan 8.280 nan 0.000 0.554 152 F N 1.824 121.530 119.950 -0.407 0.000 2.661 152 F HA 0.133 4.667 4.527 0.012 0.000 0.356 152 F C 0.047 175.658 175.800 -0.315 0.000 1.244 152 F CA -0.443 57.338 58.000 -0.365 0.000 1.290 152 F CB -0.620 38.350 39.000 -0.050 0.000 1.677 152 F HN -0.164 nan 8.300 nan 0.000 0.649 153 L N 4.253 125.199 121.223 -0.462 0.000 2.456 153 L HA 0.184 4.531 4.340 0.012 0.000 0.272 153 L C -1.853 175.102 176.870 0.143 0.000 1.189 153 L CA -2.069 52.707 54.840 -0.106 0.000 0.846 153 L CB 0.064 42.067 42.059 -0.093 0.000 1.111 153 L HN 0.145 nan 8.230 nan 0.000 0.475 154 P HA 0.148 nan 4.420 nan 0.000 0.268 154 P C -0.689 176.714 177.300 0.172 0.000 1.204 154 P CA 0.193 63.387 63.100 0.158 0.000 0.768 154 P CB 0.708 32.487 31.700 0.133 0.000 0.842 155 I N 2.956 123.614 120.570 0.146 0.000 2.354 155 I HA 0.245 4.422 4.170 0.012 0.000 0.292 155 I C 0.098 176.240 176.117 0.042 0.000 0.989 155 I CA -1.012 60.349 61.300 0.103 0.000 1.188 155 I CB 1.821 39.859 38.000 0.064 0.000 1.342 155 I HN 0.000 nan 8.210 nan 0.000 0.457 156 V N 5.960 125.892 119.914 0.029 0.000 2.370 156 V HA 0.695 4.822 4.120 0.012 0.000 0.279 156 V C 0.278 176.289 176.094 -0.139 0.000 1.029 156 V CA -0.377 61.903 62.300 -0.034 0.000 0.870 156 V CB 1.302 33.081 31.823 -0.073 0.000 0.984 156 V HN 0.838 nan 8.190 nan 0.000 0.451 157 A N 3.358 126.074 122.820 -0.174 0.000 2.365 157 A HA 0.665 4.992 4.320 0.012 0.000 0.318 157 A C -0.651 176.648 177.584 -0.475 0.000 1.091 157 A CA -0.602 51.255 52.037 -0.299 0.000 0.763 157 A CB 1.298 20.177 19.000 -0.201 0.000 1.248 157 A HN 0.720 nan 8.150 nan 0.000 0.442 158 D N 2.177 122.252 120.400 -0.542 0.000 2.336 158 D HA 0.442 5.089 4.640 0.012 0.000 0.249 158 D C 0.672 176.735 176.300 -0.395 0.000 1.213 158 D CA 0.458 54.023 54.000 -0.725 0.000 0.870 158 D CB 1.276 41.974 40.800 -0.170 0.000 1.076 158 D HN 0.483 nan 8.370 nan 0.000 0.483 159 A N 4.524 127.017 122.820 -0.545 0.000 2.423 159 A HA 0.158 4.485 4.320 0.012 0.000 0.246 159 A C 1.010 178.452 177.584 -0.237 0.000 1.278 159 A CA -0.096 51.671 52.037 -0.450 0.000 0.903 159 A CB -0.132 18.202 19.000 -1.111 0.000 0.997 159 A HN 0.650 nan 8.150 nan 0.000 0.510 160 E N -1.083 119.052 120.200 -0.108 0.000 3.333 160 E HA -0.329 4.028 4.350 0.012 0.000 0.342 160 E C 0.939 177.507 176.600 -0.053 0.000 1.501 160 E CA 1.491 57.851 56.400 -0.066 0.000 1.770 160 E CB -1.647 27.904 29.700 -0.248 0.000 1.817 160 E HN 0.942 nan 8.360 nan 0.000 0.485 161 A N 0.840 123.613 122.820 -0.078 0.000 2.545 161 A HA 0.523 4.850 4.320 0.012 0.000 0.277 161 A C 1.274 178.968 177.584 0.183 0.000 1.301 161 A CA 1.410 53.487 52.037 0.066 0.000 0.935 161 A CB -0.051 18.933 19.000 -0.026 0.000 1.093 161 A HN 1.371 nan 8.150 nan 0.000 0.519 162 G N -1.505 107.455 108.800 0.267 0.000 2.159 162 G HA2 -0.247 3.720 3.960 0.012 0.000 0.256 162 G HA3 -0.247 3.720 3.960 0.012 0.000 0.256 162 G C 0.362 175.514 174.900 0.420 0.000 0.977 162 G CA -0.110 45.267 45.100 0.462 0.000 0.652 162 G HN 1.017 nan 8.290 nan 0.000 0.531 163 F N -1.452 118.513 119.950 0.026 0.000 3.074 163 F HA 0.039 4.573 4.527 0.012 0.000 0.287 163 F C 1.762 177.562 175.800 0.000 0.000 0.932 163 F CA 2.266 60.254 58.000 -0.020 0.000 0.995 163 F CB -1.370 37.606 39.000 -0.039 0.000 0.966 163 F HN 1.789 nan 8.300 nan 0.000 0.721 164 G N -1.209 107.651 108.800 0.099 0.000 2.055 164 G HA2 0.411 4.378 3.960 0.012 0.000 0.160 164 G HA3 0.411 4.378 3.960 0.012 0.000 0.160 164 G C 0.313 175.246 174.900 0.055 0.000 1.087 164 G CA -0.125 45.015 45.100 0.066 0.000 1.269 164 G HN 0.991 nan 8.290 nan 0.000 0.461 165 G N -0.893 107.941 108.800 0.057 0.000 2.642 165 G HA2 0.656 4.623 3.960 0.012 0.000 0.291 165 G HA3 0.656 4.623 3.960 0.012 0.000 0.291 165 G C 1.525 176.449 174.900 0.040 0.000 1.345 165 G CA 1.267 46.387 45.100 0.034 0.000 1.043 165 G HN 1.756 nan 8.290 nan 0.000 0.528 166 V N -1.441 118.478 119.914 0.008 0.000 2.490 166 V HA -0.093 4.034 4.120 0.012 0.000 0.250 166 V C 2.492 178.610 176.094 0.040 0.000 1.061 166 V CA 1.585 63.883 62.300 -0.003 0.000 1.064 166 V CB -0.914 30.881 31.823 -0.047 0.000 0.670 166 V HN 0.501 nan 8.190 nan 0.000 0.461 167 L N 0.572 121.813 121.223 0.029 0.000 2.156 167 L HA -0.049 4.299 4.340 0.012 0.000 0.208 167 L C 2.510 179.475 176.870 0.158 0.000 1.095 167 L CA 1.926 56.806 54.840 0.067 0.000 0.770 167 L CB -0.815 41.248 42.059 0.007 0.000 0.914 167 L HN 0.384 nan 8.230 nan 0.000 0.439 168 N N 0.520 119.297 118.700 0.129 0.000 2.188 168 N HA -0.138 4.609 4.740 0.012 0.000 0.184 168 N C 1.950 177.584 175.510 0.206 0.000 1.018 168 N CA 1.316 54.458 53.050 0.154 0.000 0.858 168 N CB -0.221 38.360 38.487 0.157 0.000 0.989 168 N HN 0.282 nan 8.380 nan 0.000 0.426 169 A N 0.415 123.365 122.820 0.218 0.000 1.898 169 A HA -0.111 4.216 4.320 0.012 0.000 0.216 169 A C 2.002 179.727 177.584 0.236 0.000 1.181 169 A CA 0.906 53.108 52.037 0.275 0.000 0.620 169 A CB -0.961 18.097 19.000 0.097 0.000 0.819 169 A HN 0.353 nan 8.150 nan 0.000 0.442 170 F N 0.964 120.931 119.950 0.029 0.000 2.095 170 F HA -0.195 4.340 4.527 0.014 0.000 0.298 170 F C 2.315 178.139 175.800 0.040 0.000 1.104 170 F CA 2.270 60.275 58.000 0.008 0.000 1.232 170 F CB -0.042 38.942 39.000 -0.026 0.000 0.987 170 F HN 0.210 nan 8.300 nan 0.000 0.475 171 E N 0.535 120.830 120.200 0.158 0.000 2.072 171 E HA -0.126 4.231 4.350 0.012 0.000 0.191 171 E C 1.212 177.805 176.600 -0.011 0.000 0.985 171 E CA 0.425 56.845 56.400 0.033 0.000 0.801 171 E CB -0.825 28.933 29.700 0.098 0.000 0.750 171 E HN 0.296 nan 8.360 nan 0.000 0.452 178 E N 2.086 122.291 120.200 0.008 0.000 2.153 178 E HA -0.122 4.236 4.350 0.012 0.000 0.194 178 E C 2.069 178.696 176.600 0.045 0.000 0.988 178 E CA 1.516 57.923 56.400 0.012 0.000 0.811 178 E CB -0.030 29.664 29.700 -0.010 0.000 0.746 178 E HN 0.558 nan 8.360 nan 0.000 0.466 179 A N 0.124 122.971 122.820 0.044 0.000 2.067 179 A HA 0.167 4.494 4.320 0.012 0.000 0.217 179 A C 1.742 179.403 177.584 0.128 0.000 1.156 179 A CA 1.069 53.145 52.037 0.066 0.000 0.683 179 A CB -0.119 18.890 19.000 0.016 0.000 0.808 179 A HN 0.347 nan 8.150 nan 0.000 0.455 180 G N -2.292 106.585 108.800 0.128 0.000 2.151 180 G HA2 0.248 4.215 3.960 0.012 0.000 0.156 180 G HA3 0.248 4.215 3.960 0.012 0.000 0.156 180 G C 0.216 175.187 174.900 0.119 0.000 1.017 180 G CA 0.056 45.269 45.100 0.189 0.000 0.686 180 G HN 1.387 nan 8.290 nan 0.000 0.503 181 A N -0.127 122.735 122.820 0.070 0.000 2.407 181 A HA 0.823 5.150 4.320 0.012 0.000 0.248 181 A C 1.492 179.121 177.584 0.075 0.000 1.082 181 A CA 0.986 53.053 52.037 0.050 0.000 0.785 181 A CB 0.850 19.857 19.000 0.010 0.000 1.020 181 A HN 1.727 nan 8.150 nan 0.000 0.489 182 A N 1.727 124.593 122.820 0.076 0.000 2.044 182 A HA 0.536 4.863 4.320 0.012 0.000 0.213 182 A C 1.066 178.698 177.584 0.080 0.000 1.169 182 A CA 1.095 53.185 52.037 0.090 0.000 0.724 182 A CB -0.130 18.930 19.000 0.101 0.000 0.840 182 A HN 1.823 nan 8.150 nan 0.000 0.463 183 G N -1.675 107.155 108.800 0.050 0.000 2.704 183 G HA2 0.526 4.493 3.960 0.012 0.000 0.293 183 G HA3 0.526 4.493 3.960 0.012 0.000 0.293 183 G C -1.746 173.175 174.900 0.034 0.000 1.421 183 G CA -0.300 44.830 45.100 0.051 0.000 0.870 183 G HN 0.422 nan 8.290 nan 0.000 0.492 184 V N 1.135 121.100 119.914 0.086 0.000 2.808 184 V HA 0.577 4.705 4.120 0.012 0.000 0.308 184 V C -0.898 175.291 176.094 0.158 0.000 1.099 184 V CA -1.013 61.309 62.300 0.037 0.000 0.920 184 V CB 1.994 33.856 31.823 0.065 0.000 1.014 184 V HN 1.201 nan 8.190 nan 0.000 0.425 185 H N 1.832 120.938 119.070 0.060 0.000 2.492 185 H HA 0.842 5.405 4.556 0.011 0.000 0.345 185 H C -1.788 173.519 175.328 -0.034 0.000 1.136 185 H CA -1.126 55.029 56.048 0.179 0.000 1.202 185 H CB 1.443 31.429 29.762 0.375 0.000 1.524 185 H HN 0.358 nan 8.280 nan 0.000 0.506 186 F N 0.861 120.984 119.950 0.287 0.000 2.551 186 F HA 0.339 4.874 4.527 0.013 0.000 0.316 186 F C 0.090 175.941 175.800 0.085 0.000 1.089 186 F CA -0.830 57.259 58.000 0.147 0.000 0.915 186 F CB 2.228 41.258 39.000 0.049 0.000 1.186 186 F HN 0.828 nan 8.300 nan 0.000 0.456 187 E N 0.182 120.491 120.200 0.182 0.000 2.320 187 E HA 0.372 4.729 4.350 0.012 0.000 0.264 187 E C -1.133 175.464 176.600 -0.006 0.000 0.923 187 E CA -0.761 55.657 56.400 0.029 0.000 0.796 187 E CB 1.959 31.631 29.700 -0.046 0.000 1.262 187 E HN 0.572 nan 8.360 nan 0.000 0.428 188 D N 0.072 120.456 120.400 -0.028 0.000 2.388 188 D HA -0.007 4.640 4.640 0.012 0.000 0.221 188 D C 0.059 176.344 176.300 -0.024 0.000 1.133 188 D CA -0.173 53.820 54.000 -0.010 0.000 0.831 188 D CB -0.032 40.824 40.800 0.094 0.000 0.962 188 D HN 0.502 nan 8.370 nan 0.000 0.502 189 Q N -0.286 119.482 119.800 -0.053 0.000 2.205 189 Q HA 0.478 4.825 4.340 0.012 0.000 0.249 189 Q C -0.910 175.039 176.000 -0.085 0.000 0.948 189 Q CA -1.245 54.512 55.803 -0.076 0.000 0.895 189 Q CB 1.799 30.485 28.738 -0.087 0.000 1.249 189 Q HN 0.085 nan 8.270 nan 0.000 0.458 190 L N 2.196 123.355 121.223 -0.106 0.000 2.313 190 L HA 0.509 4.856 4.340 0.012 0.000 0.273 190 L C 0.416 177.217 176.870 -0.116 0.000 1.028 190 L CA -0.002 54.773 54.840 -0.109 0.000 0.871 190 L CB 0.691 42.688 42.059 -0.104 0.000 1.242 190 L HN 0.943 nan 8.230 nan 0.000 0.434 191 A N 4.181 126.924 122.820 -0.127 0.000 1.978 191 A HA -0.095 4.233 4.320 0.012 0.000 0.220 191 A C 2.204 179.726 177.584 -0.103 0.000 1.170 191 A CA 1.616 53.580 52.037 -0.121 0.000 0.636 191 A CB -0.535 18.369 19.000 -0.161 0.000 0.810 191 A HN 0.926 nan 8.150 nan 0.000 0.448 192 A N -0.299 122.458 122.820 -0.104 0.000 2.024 192 A HA 0.013 4.340 4.320 0.012 0.000 0.220 192 A C 1.824 179.396 177.584 -0.020 0.000 1.164 192 A CA 1.985 53.980 52.037 -0.069 0.000 0.643 192 A CB -0.754 18.211 19.000 -0.058 0.000 0.806 192 A HN 1.256 nan 8.150 nan 0.000 0.451 193 V N -3.504 116.402 119.914 -0.014 0.000 3.176 193 V HA 0.303 4.431 4.120 0.012 0.000 0.332 193 V C 0.431 176.539 176.094 0.022 0.000 1.414 193 V CA -0.254 62.081 62.300 0.058 0.000 1.133 193 V CB -0.820 31.099 31.823 0.161 0.000 1.088 193 V HN 0.365 nan 8.190 nan 0.000 0.473 194 K N 2.699 123.085 120.400 -0.025 0.000 2.473 194 K HA -0.047 4.280 4.320 0.012 0.000 0.277 194 K C 0.289 176.905 176.600 0.027 0.000 1.052 194 K CA 0.349 56.622 56.287 -0.023 0.000 1.114 194 K CB 0.271 32.757 32.500 -0.024 0.000 0.869 194 K HN 0.593 nan 8.250 nan 0.000 0.481 195 K N 4.174 124.598 120.400 0.041 0.000 2.249 195 K HA 0.114 4.441 4.320 0.012 0.000 0.280 195 K C -0.533 176.099 176.600 0.052 0.000 1.033 195 K CA -0.868 55.469 56.287 0.083 0.000 0.946 195 K CB 0.659 33.234 32.500 0.126 0.000 1.005 195 K HN 0.627 nan 8.250 nan 0.000 0.469 201 G N -1.161 107.649 108.800 0.016 0.000 2.357 201 G HA2 0.382 4.349 3.960 0.012 0.000 0.289 201 G HA3 0.382 4.349 3.960 0.012 0.000 0.289 201 G C -1.050 173.833 174.900 -0.028 0.000 1.302 201 G CA -0.317 44.782 45.100 -0.003 0.000 0.936 201 G HN 0.627 nan 8.290 nan 0.000 0.513 202 K N -0.780 119.594 120.400 -0.044 0.000 2.319 202 K HA 0.508 4.835 4.320 0.012 0.000 0.265 202 K C -0.339 176.194 176.600 -0.113 0.000 1.000 202 K CA -0.216 56.026 56.287 -0.073 0.000 0.943 202 K CB 1.405 33.863 32.500 -0.070 0.000 0.950 202 K HN 0.360 nan 8.250 nan 0.000 0.485 203 V N 4.044 123.860 119.914 -0.162 0.000 2.483 203 V HA 0.269 4.396 4.120 0.012 0.000 0.297 203 V C -0.123 175.863 176.094 -0.181 0.000 1.027 203 V CA -0.880 61.273 62.300 -0.246 0.000 0.855 203 V CB 1.273 32.805 31.823 -0.485 0.000 0.995 203 V HN 0.581 nan 8.190 nan 0.000 0.424 204 L N 4.686 125.830 121.223 -0.132 0.000 2.418 204 L HA 0.577 4.924 4.340 0.012 0.000 0.265 204 L C 0.306 177.140 176.870 -0.060 0.000 1.143 204 L CA -0.538 54.258 54.840 -0.073 0.000 0.809 204 L CB 1.486 43.523 42.059 -0.037 0.000 1.124 204 L HN 0.635 nan 8.230 nan 0.000 0.456 205 V N -0.281 119.618 119.914 -0.024 0.000 2.973 205 V HA 0.546 4.673 4.120 0.012 0.000 0.314 205 V C -2.446 173.667 176.094 0.033 0.000 1.066 205 V CA -2.433 59.866 62.300 -0.001 0.000 1.021 205 V CB 0.810 32.629 31.823 -0.006 0.000 1.076 205 V HN 0.527 nan 8.190 nan 0.000 0.462 206 P HA 0.160 nan 4.420 nan 0.000 0.267 206 P C 0.958 178.308 177.300 0.083 0.000 1.200 206 P CA 0.314 63.447 63.100 0.055 0.000 0.772 206 P CB 0.330 32.050 31.700 0.033 0.000 0.855 207 T N 1.260 115.893 114.554 0.132 0.000 2.699 207 T HA -0.247 4.110 4.350 0.012 0.000 0.268 207 T C 1.712 176.462 174.700 0.084 0.000 1.036 207 T CA 1.927 64.132 62.100 0.174 0.000 1.147 207 T CB -0.518 68.454 68.868 0.175 0.000 0.862 207 T HN 0.639 nan 8.240 nan 0.000 0.446 208 Q N 0.971 120.784 119.800 0.021 0.000 2.124 208 Q HA -0.152 4.195 4.340 0.012 0.000 0.202 208 Q C 2.165 178.129 176.000 -0.061 0.000 0.977 208 Q CA 1.673 57.452 55.803 -0.040 0.000 0.850 208 Q CB -0.351 28.370 28.738 -0.027 0.000 0.901 208 Q HN 0.615 nan 8.270 nan 0.000 0.429 209 E N 1.010 121.191 120.200 -0.031 0.000 2.072 209 E HA -0.170 4.187 4.350 0.012 0.000 0.191 209 E C 2.031 178.580 176.600 -0.085 0.000 0.985 209 E CA 1.044 57.416 56.400 -0.047 0.000 0.801 209 E CB -0.170 29.518 29.700 -0.019 0.000 0.750 209 E HN 0.477 nan 8.360 nan 0.000 0.452 210 A N 1.096 123.870 122.820 -0.077 0.000 1.902 210 A HA -0.158 4.169 4.320 0.012 0.000 0.217 210 A C 2.160 179.561 177.584 -0.305 0.000 1.181 210 A CA 1.269 53.194 52.037 -0.187 0.000 0.623 210 A CB -0.624 18.262 19.000 -0.190 0.000 0.818 210 A HN 0.339 nan 8.150 nan 0.000 0.443 211 I N -0.454 119.969 120.570 -0.245 0.000 2.226 211 I HA -0.286 3.891 4.170 0.012 0.000 0.245 211 I C 2.647 178.552 176.117 -0.353 0.000 1.100 211 I CA 1.187 62.266 61.300 -0.368 0.000 1.374 211 I CB -0.344 37.390 38.000 -0.443 0.000 1.057 211 I HN 0.340 nan 8.210 nan 0.000 0.413 212 Q N 0.809 120.463 119.800 -0.243 0.000 2.135 212 Q HA -0.196 4.151 4.340 0.012 0.000 0.204 212 Q C 2.171 178.063 176.000 -0.181 0.000 0.981 212 Q CA 1.288 56.982 55.803 -0.181 0.000 0.856 212 Q CB -0.324 28.342 28.738 -0.120 0.000 0.902 212 Q HN 0.472 nan 8.270 nan 0.000 0.425 213 K N 0.576 120.851 120.400 -0.209 0.000 2.057 213 K HA -0.033 4.294 4.320 0.012 0.000 0.206 213 K C 2.313 178.663 176.600 -0.417 0.000 1.050 213 K CA 0.613 56.735 56.287 -0.275 0.000 0.935 213 K CB -0.312 32.051 32.500 -0.228 0.000 0.715 213 K HN 0.247 nan 8.250 nan 0.000 0.439 214 L N 0.679 121.693 121.223 -0.348 0.000 2.046 214 L HA -0.172 4.175 4.340 0.012 0.000 0.208 214 L C 2.465 179.246 176.870 -0.148 0.000 1.077 214 L CA 0.817 55.496 54.840 -0.268 0.000 0.747 214 L CB -0.667 41.294 42.059 -0.163 0.000 0.896 214 L HN -0.117 nan 8.230 nan 0.000 0.432 215 V N 0.221 120.062 119.914 -0.122 0.000 2.343 215 V HA -0.303 3.824 4.120 0.012 0.000 0.247 215 V C 2.807 178.929 176.094 0.045 0.000 1.051 215 V CA 1.836 64.151 62.300 0.026 0.000 1.036 215 V CB -0.947 30.884 31.823 0.013 0.000 0.654 215 V HN 0.486 nan 8.190 nan 0.000 0.451 216 A N 0.018 122.809 122.820 -0.049 0.000 1.908 216 A HA -0.163 4.164 4.320 0.012 0.000 0.218 216 A C 2.426 180.038 177.584 0.047 0.000 1.181 216 A CA 2.317 54.361 52.037 0.012 0.000 0.627 216 A CB -0.811 18.174 19.000 -0.025 0.000 0.818 216 A HN 0.581 nan 8.150 nan 0.000 0.445 217 A N -0.465 122.267 122.820 -0.146 0.000 1.873 217 A HA -0.119 4.208 4.320 0.012 0.000 0.215 217 A C 2.189 179.780 177.584 0.011 0.000 1.186 217 A CA 2.038 53.996 52.037 -0.131 0.000 0.616 217 A CB -0.452 18.319 19.000 -0.383 0.000 0.823 217 A HN 0.451 nan 8.150 nan 0.000 0.442 218 R N -0.515 120.011 120.500 0.043 0.000 2.105 218 R HA -0.110 4.238 4.340 0.012 0.000 0.239 218 R C 1.894 178.269 176.300 0.125 0.000 1.135 218 R CA 1.631 57.791 56.100 0.100 0.000 0.967 218 R CB -0.818 29.546 30.300 0.107 0.000 0.861 218 R HN 0.448 nan 8.270 nan 0.000 0.442 219 L N 0.069 121.360 121.223 0.113 0.000 2.017 219 L HA -0.010 4.337 4.340 0.012 0.000 0.208 219 L C 2.113 179.036 176.870 0.089 0.000 1.073 219 L CA 2.237 57.061 54.840 -0.026 0.000 0.745 219 L CB -1.014 40.928 42.059 -0.195 0.000 0.894 219 L HN 0.254 nan 8.230 nan 0.000 0.432 220 A N -0.360 122.494 122.820 0.056 0.000 1.892 220 A HA -0.215 4.112 4.320 0.012 0.000 0.218 220 A C 2.461 179.970 177.584 -0.124 0.000 1.188 220 A CA 2.296 54.152 52.037 -0.302 0.000 0.631 220 A CB -1.332 17.338 19.000 -0.551 0.000 0.822 220 A HN 0.607 nan 8.150 nan 0.000 0.447 221 A N -0.338 122.472 122.820 -0.016 0.000 1.902 221 A HA -0.167 4.161 4.320 0.012 0.000 0.217 221 A C 1.788 179.419 177.584 0.079 0.000 1.181 221 A CA 1.896 53.961 52.037 0.046 0.000 0.623 221 A CB -0.583 18.483 19.000 0.109 0.000 0.818 221 A HN 0.475 nan 8.150 nan 0.000 0.443 222 D N -0.234 120.226 120.400 0.100 0.000 2.117 222 D HA -0.101 4.546 4.640 0.012 0.000 0.197 222 D C 2.083 178.448 176.300 0.107 0.000 0.987 222 D CA 1.412 55.505 54.000 0.156 0.000 0.829 222 D CB -0.475 40.484 40.800 0.266 0.000 0.961 222 D HN 0.202 nan 8.370 nan 0.000 0.460 223 V N 1.076 121.033 119.914 0.070 0.000 2.343 223 V HA -0.205 3.922 4.120 0.012 0.000 0.247 223 V C 2.524 178.633 176.094 0.024 0.000 1.051 223 V CA 1.173 63.504 62.300 0.051 0.000 1.036 223 V CB -0.410 31.463 31.823 0.084 0.000 0.654 223 V HN 0.229 nan 8.190 nan 0.000 0.451 224 L N 0.102 121.328 121.223 0.005 0.000 2.376 224 L HA 0.165 4.512 4.340 0.012 0.000 0.219 224 L C 1.701 178.583 176.870 0.021 0.000 1.133 224 L CA 0.976 55.815 54.840 -0.002 0.000 0.816 224 L CB -0.702 41.344 42.059 -0.022 0.000 0.933 224 L HN 0.603 nan 8.230 nan 0.000 0.449 225 G N 0.647 109.476 108.800 0.049 0.000 2.171 225 G HA2 -0.214 3.753 3.960 0.012 0.000 0.238 225 G HA3 -0.214 3.753 3.960 0.012 0.000 0.238 225 G C -0.171 174.782 174.900 0.088 0.000 1.039 225 G CA 0.038 45.177 45.100 0.065 0.000 0.759 225 G HN 0.122 nan 8.290 nan 0.000 0.501 226 V N 0.779 120.757 119.914 0.107 0.000 2.487 226 V HA 0.557 4.684 4.120 0.012 0.000 0.298 226 V C -1.506 174.701 176.094 0.189 0.000 1.028 226 V CA -1.386 60.984 62.300 0.116 0.000 0.860 226 V CB 2.226 34.096 31.823 0.080 0.000 0.991 226 V HN 0.146 nan 8.190 nan 0.000 0.427 227 P HA 0.122 nan 4.420 nan 0.000 0.226 227 P C 0.290 177.681 177.300 0.151 0.000 1.758 227 P CA -0.226 63.029 63.100 0.259 0.000 0.896 227 P CB -0.468 31.258 31.700 0.043 0.000 1.784 228 T N 2.119 116.783 114.554 0.184 0.000 2.933 228 T HA 0.028 4.385 4.350 0.012 0.000 0.306 228 T C 0.739 175.547 174.700 0.180 0.000 1.045 228 T CA 0.038 62.231 62.100 0.155 0.000 1.143 228 T CB 0.339 69.294 68.868 0.145 0.000 1.003 228 T HN 0.060 nan 8.240 nan 0.000 0.540 229 L N 3.220 124.539 121.223 0.160 0.000 2.410 229 L HA 0.267 4.614 4.340 0.012 0.000 0.273 229 L C 0.118 177.109 176.870 0.201 0.000 1.152 229 L CA -0.161 54.793 54.840 0.189 0.000 0.855 229 L CB 0.406 42.565 42.059 0.167 0.000 1.129 229 L HN 0.521 nan 8.230 nan 0.000 0.463 230 L N 5.848 127.214 121.223 0.238 0.000 2.325 230 L HA 0.541 4.888 4.340 0.012 0.000 0.281 230 L C -0.412 176.622 176.870 0.274 0.000 1.004 230 L CA -0.002 54.995 54.840 0.262 0.000 0.823 230 L CB 1.297 43.504 42.059 0.247 0.000 1.236 230 L HN 0.361 nan 8.230 nan 0.000 0.415 231 I N 4.971 125.733 120.570 0.321 0.000 2.378 231 I HA 0.588 4.765 4.170 0.012 0.000 0.291 231 I C -0.012 176.346 176.117 0.402 0.000 0.992 231 I CA -0.701 60.814 61.300 0.358 0.000 1.154 231 I CB 1.888 40.120 38.000 0.385 0.000 1.315 231 I HN 0.767 nan 8.210 nan 0.000 0.448 232 A N 7.083 130.116 122.820 0.355 0.000 2.260 232 A HA 0.526 4.854 4.320 0.012 0.000 0.312 232 A C -0.114 177.670 177.584 0.333 0.000 1.321 232 A CA -0.512 51.699 52.037 0.290 0.000 0.928 232 A CB 0.416 19.566 19.000 0.251 0.000 1.158 232 A HN 0.820 nan 8.150 nan 0.000 0.542 233 R N 1.988 122.608 120.500 0.200 0.000 2.368 233 R HA 0.519 4.866 4.340 0.012 0.000 0.302 233 R C -0.563 175.720 176.300 -0.028 0.000 1.002 233 R CA -0.037 56.021 56.100 -0.070 0.000 0.929 233 R CB 1.065 31.084 30.300 -0.467 0.000 1.073 233 R HN 0.588 nan 8.270 nan 0.000 0.464 234 T N 1.762 116.273 114.554 -0.072 0.000 2.823 234 T HA 0.226 4.584 4.350 0.012 0.000 0.279 234 T C -0.366 174.211 174.700 -0.205 0.000 0.998 234 T CA -0.658 61.439 62.100 -0.005 0.000 0.994 234 T CB 1.268 70.193 68.868 0.094 0.000 0.960 234 T HN 0.710 nan 8.240 nan 0.000 0.448 235 D N 2.924 123.235 120.400 -0.148 0.000 2.388 235 D HA 0.336 4.983 4.640 0.012 0.000 0.221 235 D C 1.637 177.854 176.300 -0.138 0.000 1.133 235 D CA -0.010 53.885 54.000 -0.175 0.000 0.831 235 D CB 0.277 40.990 40.800 -0.144 0.000 0.962 235 D HN 0.587 nan 8.370 nan 0.000 0.502 236 A N 0.280 123.025 122.820 -0.126 0.000 2.168 236 A HA -0.145 4.182 4.320 0.012 0.000 0.215 236 A C 1.785 179.284 177.584 -0.143 0.000 1.152 236 A CA 0.924 52.880 52.037 -0.136 0.000 0.716 236 A CB -0.150 18.752 19.000 -0.162 0.000 0.794 236 A HN 0.156 nan 8.150 nan 0.000 0.465 237 D N -0.087 120.227 120.400 -0.144 0.000 2.144 237 D HA -0.020 4.627 4.640 0.012 0.000 0.199 237 D C 1.756 177.996 176.300 -0.099 0.000 0.984 237 D CA 1.710 55.636 54.000 -0.124 0.000 0.834 237 D CB -0.036 40.675 40.800 -0.148 0.000 0.955 237 D HN 0.341 nan 8.370 nan 0.000 0.465 238 A N -0.481 122.278 122.820 -0.101 0.000 2.108 238 A HA 0.593 4.921 4.320 0.012 0.000 0.206 238 A C 1.196 178.742 177.584 -0.063 0.000 1.212 238 A CA 0.414 52.406 52.037 -0.075 0.000 0.843 238 A CB -0.032 18.923 19.000 -0.075 0.000 0.902 238 A HN 0.243 nan 8.150 nan 0.000 0.477 239 A N 1.739 124.513 122.820 -0.076 0.000 2.444 239 A HA 0.420 4.747 4.320 0.012 0.000 0.273 239 A C 0.118 177.671 177.584 -0.050 0.000 1.136 239 A CA 0.372 52.369 52.037 -0.067 0.000 0.799 239 A CB -0.100 18.851 19.000 -0.081 0.000 1.081 239 A HN 0.419 nan 8.150 nan 0.000 0.509 240 D N 1.990 122.374 120.400 -0.027 0.000 2.501 240 D HA 0.297 4.945 4.640 0.012 0.000 0.226 240 D C -0.280 176.035 176.300 0.025 0.000 1.198 240 D CA 0.062 54.064 54.000 0.003 0.000 0.830 240 D CB -0.267 40.542 40.800 0.015 0.000 1.014 240 D HN 0.353 nan 8.370 nan 0.000 0.496 241 L N -0.098 121.122 121.223 -0.005 0.000 2.388 241 L HA 0.601 4.948 4.340 0.012 0.000 0.264 241 L C -1.406 175.441 176.870 -0.038 0.000 0.998 241 L CA -1.371 53.469 54.840 0.000 0.000 0.817 241 L CB 2.535 44.557 42.059 -0.061 0.000 1.338 241 L HN -0.057 nan 8.230 nan 0.000 0.414 242 L N 0.442 121.688 121.223 0.039 0.000 2.436 242 L HA 0.419 4.766 4.340 0.012 0.000 0.268 242 L C 0.861 177.819 176.870 0.147 0.000 0.974 242 L CA -0.028 54.847 54.840 0.058 0.000 0.826 242 L CB 2.037 44.167 42.059 0.119 0.000 1.291 242 L HN 0.745 nan 8.230 nan 0.000 0.406 243 T N -0.078 114.511 114.554 0.058 0.000 2.821 243 T HA 0.066 4.423 4.350 0.012 0.000 0.267 243 T C 0.759 175.687 174.700 0.379 0.000 1.046 243 T CA 1.160 63.377 62.100 0.196 0.000 1.139 243 T CB -0.228 68.697 68.868 0.095 0.000 0.871 243 T HN 0.599 nan 8.240 nan 0.000 0.454 244 S N 0.876 116.732 115.700 0.260 0.000 2.537 244 S HA 0.408 4.885 4.470 0.012 0.000 0.270 244 S C -1.232 173.263 174.600 -0.175 0.000 1.142 244 S CA -0.425 57.882 58.200 0.179 0.000 0.870 244 S CB 1.797 65.070 63.200 0.123 0.000 1.112 244 S HN 0.406 nan 8.310 nan 0.000 0.466 245 D N 1.425 121.488 120.400 -0.561 0.000 2.358 245 D HA 0.055 4.702 4.640 0.012 0.000 0.224 245 D C 1.797 177.943 176.300 -0.257 0.000 1.123 245 D CA 0.148 53.761 54.000 -0.645 0.000 0.833 245 D CB -1.054 39.041 40.800 -1.175 0.000 0.946 245 D HN 0.491 nan 8.370 nan 0.000 0.505 246 C N -1.326 117.899 119.300 -0.124 0.000 2.432 246 C HA 0.039 4.506 4.460 0.012 0.000 0.282 246 C C 0.776 175.753 174.990 -0.023 0.000 1.388 246 C CA -0.451 58.538 59.018 -0.048 0.000 1.777 246 C CB -0.814 26.921 27.740 -0.008 0.000 1.882 246 C HN 0.135 nan 8.230 nan 0.000 0.520 247 D N 1.816 122.208 120.400 -0.012 0.000 2.359 247 D HA 0.318 4.965 4.640 0.012 0.000 0.230 247 D C -1.601 174.730 176.300 0.052 0.000 1.118 247 D CA -2.213 51.810 54.000 0.038 0.000 0.844 247 D CB 1.466 42.312 40.800 0.076 0.000 1.059 247 D HN 0.079 nan 8.370 nan 0.000 0.493 248 P HA -0.145 nan 4.420 nan 0.000 0.221 248 P C 1.090 178.438 177.300 0.081 0.000 1.145 248 P CA 0.710 63.836 63.100 0.043 0.000 0.795 248 P CB -0.029 31.696 31.700 0.042 0.000 0.775 249 Y N 1.084 121.393 120.300 0.015 0.000 2.274 249 Y HA -0.177 4.378 4.550 0.009 0.000 0.290 249 Y C 1.390 177.335 175.900 0.075 0.000 1.145 249 Y CA 1.591 59.716 58.100 0.041 0.000 1.203 249 Y CB -0.497 37.996 38.460 0.055 0.000 0.984 249 Y HN -0.069 nan 8.280 nan 0.000 0.533 250 D N -0.548 119.932 120.400 0.133 0.000 2.349 250 D HA -0.049 4.598 4.640 0.012 0.000 0.215 250 D C 2.079 178.414 176.300 0.059 0.000 1.016 250 D CA 0.250 54.333 54.000 0.138 0.000 0.870 250 D CB -0.252 40.629 40.800 0.134 0.000 0.917 250 D HN 0.410 nan 8.370 nan 0.000 0.524 251 R N 1.906 122.384 120.500 -0.037 0.000 2.113 251 R HA -0.217 4.130 4.340 0.012 0.000 0.244 251 R C 1.826 178.049 176.300 -0.128 0.000 1.142 251 R CA 1.909 57.962 56.100 -0.077 0.000 0.953 251 R CB -0.166 30.085 30.300 -0.081 0.000 0.860 251 R HN 0.296 nan 8.270 nan 0.000 0.438 252 E N -0.720 119.315 120.200 -0.275 0.000 2.265 252 E HA -0.186 4.171 4.350 0.012 0.000 0.196 252 E C 1.359 177.661 176.600 -0.496 0.000 0.996 252 E CA 1.203 57.334 56.400 -0.448 0.000 0.832 252 E CB -0.295 29.000 29.700 -0.675 0.000 0.756 252 E HN 0.503 nan 8.360 nan 0.000 0.491 253 F N 1.088 121.005 119.950 -0.056 0.000 2.746 253 F HA 0.308 4.840 4.527 0.010 0.000 0.297 253 F C 1.097 176.897 175.800 -0.000 0.000 1.113 253 F CA -0.404 57.579 58.000 -0.029 0.000 1.367 253 F CB 0.371 39.352 39.000 -0.031 0.000 1.111 253 F HN -0.133 nan 8.300 nan 0.000 0.590 254 I N 1.216 121.857 120.570 0.120 0.000 2.496 254 I HA -0.016 4.162 4.170 0.012 0.000 0.285 254 I C 1.608 177.784 176.117 0.098 0.000 1.080 254 I CA 0.101 61.471 61.300 0.117 0.000 1.404 254 I CB 1.253 39.291 38.000 0.063 0.000 1.403 254 I HN 0.124 nan 8.210 nan 0.000 0.539 255 T N 0.842 115.470 114.554 0.124 0.000 3.057 255 T HA 0.218 4.575 4.350 0.012 0.000 0.254 255 T C 1.365 176.121 174.700 0.094 0.000 1.094 255 T CA 0.498 62.653 62.100 0.091 0.000 1.088 255 T CB 0.560 69.478 68.868 0.083 0.000 0.934 255 T HN 0.977 nan 8.240 nan 0.000 0.497 256 G N 1.318 110.205 108.800 0.145 0.000 2.313 256 G HA2 -0.184 3.783 3.960 0.012 0.000 0.215 256 G HA3 -0.184 3.783 3.960 0.012 0.000 0.215 256 G C -0.314 174.653 174.900 0.111 0.000 1.023 256 G CA -0.092 45.093 45.100 0.141 0.000 0.626 256 G HN 0.584 nan 8.290 nan 0.000 0.503 257 D N 1.640 122.087 120.400 0.079 0.000 2.414 257 D HA 0.538 5.186 4.640 0.012 0.000 0.242 257 D C 0.874 177.170 176.300 -0.008 0.000 1.129 257 D CA 0.450 54.469 54.000 0.031 0.000 0.885 257 D CB 0.635 41.455 40.800 0.033 0.000 1.198 257 D HN 0.487 nan 8.370 nan 0.000 0.437 258 R N 0.257 120.707 120.500 -0.084 0.000 2.686 258 R HA 0.436 4.783 4.340 0.012 0.000 0.286 258 R C 0.219 176.444 176.300 -0.124 0.000 0.969 258 R CA -0.799 55.189 56.100 -0.187 0.000 0.898 258 R CB 1.817 31.898 30.300 -0.364 0.000 1.183 258 R HN 0.481 nan 8.270 nan 0.000 0.456 259 T N -1.324 113.163 114.554 -0.112 0.000 2.788 259 T HA 0.276 4.633 4.350 0.012 0.000 0.280 259 T C 1.450 176.054 174.700 -0.160 0.000 0.984 259 T CA -0.158 61.888 62.100 -0.090 0.000 0.972 259 T CB 1.333 70.188 68.868 -0.021 0.000 1.039 259 T HN 0.612 nan 8.240 nan 0.000 0.530 260 A N 0.421 123.160 122.820 -0.135 0.000 1.940 260 A HA -0.094 4.233 4.320 0.012 0.000 0.219 260 A C 2.111 179.559 177.584 -0.226 0.000 1.176 260 A CA 1.891 53.841 52.037 -0.146 0.000 0.631 260 A CB -1.131 17.808 19.000 -0.102 0.000 0.814 260 A HN 0.932 nan 8.150 nan 0.000 0.446 261 E N -1.716 118.273 120.200 -0.353 0.000 2.274 261 E HA 0.236 4.593 4.350 0.012 0.000 0.194 261 E C 1.362 177.594 176.600 -0.613 0.000 0.996 261 E CA 0.931 56.987 56.400 -0.572 0.000 0.840 261 E CB -0.166 28.921 29.700 -1.023 0.000 0.772 261 E HN 0.832 nan 8.360 nan 0.000 0.491 262 G N -0.589 107.912 108.800 -0.498 0.000 2.184 262 G HA2 -0.245 3.723 3.960 0.012 0.000 0.206 262 G HA3 -0.245 3.723 3.960 0.012 0.000 0.206 262 G C 0.104 174.814 174.900 -0.317 0.000 0.995 262 G CA -0.366 44.511 45.100 -0.371 0.000 0.651 262 G HN 0.235 nan 8.290 nan 0.000 0.511 263 F N -0.156 119.708 119.950 -0.142 0.000 2.490 263 F HA 0.577 5.109 4.527 0.008 0.000 0.336 263 F C 0.851 176.532 175.800 -0.200 0.000 1.178 263 F CA -0.659 57.299 58.000 -0.070 0.000 1.301 263 F CB 0.385 39.389 39.000 0.005 0.000 1.175 263 F HN -0.055 nan 8.300 nan 0.000 0.593 264 F N 1.103 121.194 119.950 0.235 0.000 2.415 264 F HA 0.396 4.928 4.527 0.008 0.000 0.348 264 F C 0.390 176.257 175.800 0.112 0.000 1.119 264 F CA -0.863 57.217 58.000 0.134 0.000 1.069 264 F CB 0.857 39.918 39.000 0.102 0.000 1.124 264 F HN 0.213 nan 8.300 nan 0.000 0.472 265 R N 1.418 122.051 120.500 0.223 0.000 2.543 265 R HA 0.415 4.762 4.340 0.012 0.000 0.277 265 R C 0.100 176.500 176.300 0.166 0.000 1.074 265 R CA -0.142 56.053 56.100 0.157 0.000 1.076 265 R CB 0.724 31.087 30.300 0.106 0.000 0.993 265 R HN 0.764 nan 8.270 nan 0.000 0.459 266 T N -0.779 113.852 114.554 0.127 0.000 2.887 266 T HA 0.392 4.749 4.350 0.012 0.000 0.292 266 T C -0.095 174.671 174.700 0.109 0.000 1.087 266 T CA -1.214 60.966 62.100 0.133 0.000 1.009 266 T CB 1.585 70.525 68.868 0.120 0.000 1.203 266 T HN 0.459 nan 8.240 nan 0.000 0.518 267 R N 1.209 121.800 120.500 0.152 0.000 2.308 267 R HA 0.588 4.935 4.340 0.012 0.000 0.325 267 R C 0.475 176.825 176.300 0.083 0.000 1.161 267 R CA -0.408 55.771 56.100 0.132 0.000 1.022 267 R CB 0.278 30.686 30.300 0.181 0.000 1.091 267 R HN 0.829 nan 8.270 nan 0.000 0.497 268 A N 2.081 124.915 122.820 0.024 0.000 2.366 268 A HA 0.704 5.031 4.320 0.012 0.000 0.249 268 A C 0.717 178.286 177.584 -0.025 0.000 1.084 268 A CA 0.553 52.571 52.037 -0.032 0.000 0.794 268 A CB 0.588 19.568 19.000 -0.033 0.000 1.034 268 A HN 0.803 nan 8.150 nan 0.000 0.491 269 G N -0.714 108.051 108.800 -0.058 0.000 2.346 269 G HA2 0.242 4.209 3.960 0.012 0.000 0.294 269 G HA3 0.242 4.209 3.960 0.012 0.000 0.294 269 G C 0.328 175.207 174.900 -0.034 0.000 1.294 269 G CA -0.032 45.048 45.100 -0.032 0.000 0.962 269 G HN 1.275 nan 8.290 nan 0.000 0.508 270 I N 0.712 121.288 120.570 0.009 0.000 2.264 270 I HA -0.008 4.169 4.170 0.012 0.000 0.248 270 I C 2.425 178.585 176.117 0.073 0.000 1.111 270 I CA 2.402 63.733 61.300 0.052 0.000 1.382 270 I CB -0.123 37.924 38.000 0.079 0.000 1.060 270 I HN 0.546 nan 8.210 nan 0.000 0.418 271 E N -0.078 120.165 120.200 0.073 0.000 2.072 271 E HA -0.274 4.083 4.350 0.012 0.000 0.191 271 E C 2.079 178.659 176.600 -0.032 0.000 0.985 271 E CA 1.129 57.608 56.400 0.132 0.000 0.801 271 E CB -0.462 29.394 29.700 0.260 0.000 0.750 271 E HN 0.659 nan 8.360 nan 0.000 0.452 272 Q N 0.275 119.850 119.800 -0.376 0.000 2.084 272 Q HA -0.114 4.233 4.340 0.012 0.000 0.202 272 Q C 2.061 177.811 176.000 -0.416 0.000 0.978 272 Q CA 1.433 56.647 55.803 -0.982 0.000 0.844 272 Q CB -0.050 28.181 28.738 -0.844 0.000 0.898 272 Q HN 0.221 nan 8.270 nan 0.000 0.426 273 A N 0.715 123.436 122.820 -0.165 0.000 1.902 273 A HA -0.188 4.139 4.320 0.012 0.000 0.217 273 A C 1.964 179.669 177.584 0.201 0.000 1.181 273 A CA 1.319 53.355 52.037 -0.001 0.000 0.623 273 A CB -0.671 18.330 19.000 0.002 0.000 0.818 273 A HN 0.464 nan 8.150 nan 0.000 0.443 274 I N 0.592 121.280 120.570 0.196 0.000 2.226 274 I HA -0.280 3.897 4.170 0.012 0.000 0.245 274 I C 2.967 179.119 176.117 0.059 0.000 1.100 274 I CA 1.638 63.011 61.300 0.121 0.000 1.374 274 I CB -0.268 37.775 38.000 0.072 0.000 1.057 274 I HN 0.551 nan 8.210 nan 0.000 0.413 275 S N 1.056 116.789 115.700 0.054 0.000 2.370 275 S HA -0.193 4.284 4.470 0.012 0.000 0.226 275 S C 2.221 176.887 174.600 0.110 0.000 1.033 275 S CA 0.805 59.082 58.200 0.127 0.000 1.011 275 S CB -0.293 62.999 63.200 0.153 0.000 0.852 275 S HN 0.284 nan 8.310 nan 0.000 0.457 276 R N 1.475 121.922 120.500 -0.087 0.000 2.075 276 R HA 0.112 4.459 4.340 0.012 0.000 0.232 276 R C 2.766 178.684 176.300 -0.637 0.000 1.126 276 R CA 1.426 57.260 56.100 -0.443 0.000 0.963 276 R CB -1.927 28.155 30.300 -0.363 0.000 0.858 276 R HN 0.597 nan 8.270 nan 0.000 0.435 277 G N 1.320 110.034 108.800 -0.143 0.000 2.440 277 G HA2 -0.218 3.749 3.960 0.012 0.000 0.218 277 G HA3 -0.218 3.749 3.960 0.012 0.000 0.218 277 G C 1.635 176.490 174.900 -0.075 0.000 1.154 277 G CA 0.513 45.624 45.100 0.018 0.000 0.767 277 G HN 0.204 nan 8.290 nan 0.000 0.552 278 L N 0.577 121.786 121.223 -0.024 0.000 2.083 278 L HA -0.045 4.302 4.340 0.012 0.000 0.209 278 L C 3.394 180.317 176.870 0.088 0.000 1.083 278 L CA 0.981 55.901 54.840 0.132 0.000 0.752 278 L CB -0.356 41.847 42.059 0.241 0.000 0.899 278 L HN 0.317 nan 8.230 nan 0.000 0.433 279 A N -0.680 122.122 122.820 -0.031 0.000 1.930 279 A HA -0.192 4.135 4.320 0.012 0.000 0.217 279 A C 2.010 179.665 177.584 0.119 0.000 1.175 279 A CA 1.271 53.247 52.037 -0.100 0.000 0.627 279 A CB -0.733 18.041 19.000 -0.376 0.000 0.815 279 A HN 0.491 nan 8.150 nan 0.000 0.443 280 Y N -0.896 119.441 120.300 0.062 0.000 2.475 280 Y HA 0.109 4.665 4.550 0.010 0.000 0.289 280 Y C 2.808 178.734 175.900 0.042 0.000 1.121 280 Y CA -0.066 58.095 58.100 0.100 0.000 1.257 280 Y CB -0.143 38.374 38.460 0.094 0.000 1.026 280 Y HN 0.356 nan 8.280 nan 0.000 0.555 281 A N 1.580 124.370 122.820 -0.050 0.000 1.917 281 A HA -0.187 4.140 4.320 0.012 0.000 0.219 281 A C -0.485 176.876 177.584 -0.371 0.000 1.182 281 A CA 1.628 53.437 52.037 -0.381 0.000 0.633 281 A CB -1.752 16.569 19.000 -1.132 0.000 0.819 281 A HN 0.257 nan 8.150 nan 0.000 0.448 282 P HA -0.069 nan 4.420 nan 0.000 0.230 282 P C 0.017 177.049 177.300 -0.446 0.000 1.158 282 P CA 0.964 63.830 63.100 -0.391 0.000 0.769 282 P CB -0.113 31.295 31.700 -0.486 0.000 0.807 283 Y N -1.655 118.627 120.300 -0.030 0.000 2.612 283 Y HA 0.596 5.154 4.550 0.014 0.000 0.250 283 Y C 0.809 176.727 175.900 0.030 0.000 1.175 283 Y CA -0.502 57.590 58.100 -0.014 0.000 1.205 283 Y CB 0.369 38.817 38.460 -0.019 0.000 1.201 283 Y HN -0.161 nan 8.280 nan 0.000 0.532 284 A N -0.674 122.245 122.820 0.165 0.000 2.587 284 A HA 0.463 4.790 4.320 0.012 0.000 0.293 284 A C -0.198 177.499 177.584 0.189 0.000 1.087 284 A CA -0.621 51.531 52.037 0.192 0.000 0.692 284 A CB 1.027 20.159 19.000 0.219 0.000 1.291 284 A HN 0.084 nan 8.150 nan 0.000 0.407 285 D N -0.237 120.306 120.400 0.238 0.000 2.194 285 D HA 0.131 4.779 4.640 0.012 0.000 0.204 285 D C -0.078 176.367 176.300 0.242 0.000 0.964 285 D CA 1.540 55.706 54.000 0.276 0.000 0.846 285 D CB 0.107 41.113 40.800 0.343 0.000 0.962 285 D HN 0.313 nan 8.370 nan 0.000 0.490 286 L N -0.230 121.134 121.223 0.236 0.000 2.371 286 L HA 0.409 4.756 4.340 0.012 0.000 0.262 286 L C -0.621 176.423 176.870 0.290 0.000 1.006 286 L CA -0.941 54.042 54.840 0.239 0.000 0.818 286 L CB 2.849 45.050 42.059 0.237 0.000 1.354 286 L HN -0.318 nan 8.230 nan 0.000 0.415 287 V N 1.185 121.290 119.914 0.318 0.000 2.628 287 V HA 0.739 4.866 4.120 0.012 0.000 0.306 287 V C -2.040 174.384 176.094 0.550 0.000 1.045 287 V CA -0.264 62.282 62.300 0.409 0.000 0.905 287 V CB 1.976 34.009 31.823 0.349 0.000 0.997 287 V HN 0.784 nan 8.190 nan 0.000 0.436 288 W N 7.062 128.531 121.300 0.281 0.000 2.830 288 W HA 0.568 5.236 4.660 0.014 0.000 0.335 288 W C -1.105 175.386 176.519 -0.047 0.000 1.043 288 W CA -1.621 55.817 57.345 0.155 0.000 1.239 288 W CB 1.089 30.645 29.460 0.161 0.000 1.378 288 W HN 0.806 nan 8.180 nan 0.000 0.456 289 C N 7.681 126.898 119.300 -0.138 0.000 2.225 289 C HA 0.333 4.800 4.460 0.012 0.000 0.328 289 C C 0.466 175.187 174.990 -0.447 0.000 1.187 289 C CA -0.404 58.275 59.018 -0.565 0.000 1.665 289 C CB -0.616 26.400 27.740 -1.206 0.000 2.253 289 C HN 0.619 nan 8.230 nan 0.000 0.497 290 E N 3.866 123.683 120.200 -0.639 0.000 2.415 290 E HA 0.126 4.483 4.350 0.012 0.000 0.263 290 E C -0.257 176.156 176.600 -0.313 0.000 0.995 290 E CA 0.863 56.965 56.400 -0.497 0.000 0.915 290 E CB 0.804 30.170 29.700 -0.556 0.000 0.951 290 E HN 0.795 nan 8.360 nan 0.000 0.449 291 T N 3.180 117.572 114.554 -0.270 0.000 2.848 291 T HA 0.157 4.514 4.350 0.012 0.000 0.285 291 T C 0.670 175.233 174.700 -0.229 0.000 0.995 291 T CA -0.541 61.385 62.100 -0.290 0.000 0.970 291 T CB 1.581 70.189 68.868 -0.432 0.000 0.976 291 T HN 0.373 nan 8.240 nan 0.000 0.441 292 S N 1.679 117.263 115.700 -0.193 0.000 2.492 292 S HA 0.140 4.617 4.470 0.012 0.000 0.218 292 S C 0.594 175.052 174.600 -0.236 0.000 1.016 292 S CA 0.152 58.255 58.200 -0.162 0.000 0.916 292 S CB 0.338 63.477 63.200 -0.102 0.000 0.791 292 S HN 0.694 nan 8.310 nan 0.000 0.513 293 T N 4.282 118.654 114.554 -0.303 0.000 2.864 293 T HA 0.449 4.807 4.350 0.012 0.000 0.310 293 T C -2.980 171.363 174.700 -0.596 0.000 1.040 293 T CA -1.232 60.562 62.100 -0.509 0.000 0.977 293 T CB 1.594 70.282 68.868 -0.298 0.000 0.976 293 T HN 0.058 nan 8.240 nan 0.000 0.459 294 P HA 0.174 nan 4.420 nan 0.000 0.260 294 P C -0.615 176.453 177.300 -0.387 0.000 1.185 294 P CA 0.257 62.986 63.100 -0.617 0.000 0.763 294 P CB 0.329 31.200 31.700 -1.382 0.000 0.776 295 D N 3.471 123.862 120.400 -0.016 0.000 2.365 295 D HA 0.093 4.740 4.640 0.012 0.000 0.235 295 D C 0.844 177.167 176.300 0.037 0.000 1.368 295 D CA -0.379 53.614 54.000 -0.012 0.000 1.001 295 D CB 0.905 41.669 40.800 -0.061 0.000 1.364 295 D HN 0.058 nan 8.370 nan 0.000 0.577 296 L N 2.215 123.461 121.223 0.039 0.000 2.083 296 L HA -0.118 4.229 4.340 0.012 0.000 0.209 296 L C 2.485 179.341 176.870 -0.023 0.000 1.083 296 L CA 1.506 56.306 54.840 -0.067 0.000 0.752 296 L CB -0.266 41.747 42.059 -0.077 0.000 0.899 296 L HN 0.450 nan 8.230 nan 0.000 0.433 297 A N 0.127 122.951 122.820 0.006 0.000 1.902 297 A HA -0.164 4.163 4.320 0.012 0.000 0.217 297 A C 2.240 179.850 177.584 0.044 0.000 1.181 297 A CA 1.394 53.444 52.037 0.021 0.000 0.623 297 A CB -0.601 18.410 19.000 0.018 0.000 0.818 297 A HN 0.357 nan 8.150 nan 0.000 0.443 298 L N -0.973 120.277 121.223 0.045 0.000 2.109 298 L HA -0.138 4.210 4.340 0.012 0.000 0.207 298 L C 3.088 180.040 176.870 0.137 0.000 1.086 298 L CA 0.870 55.754 54.840 0.073 0.000 0.760 298 L CB -0.519 41.564 42.059 0.040 0.000 0.910 298 L HN 0.448 nan 8.230 nan 0.000 0.437 299 A N 0.248 123.138 122.820 0.117 0.000 1.933 299 A HA -0.267 4.061 4.320 0.012 0.000 0.218 299 A C 2.392 180.158 177.584 0.304 0.000 1.175 299 A CA 2.017 54.168 52.037 0.190 0.000 0.628 299 A CB -0.426 18.501 19.000 -0.121 0.000 0.814 299 A HN 0.346 nan 8.150 nan 0.000 0.444 300 K N -0.441 120.056 120.400 0.162 0.000 2.057 300 K HA -0.134 4.193 4.320 0.012 0.000 0.206 300 K C 2.257 178.934 176.600 0.130 0.000 1.050 300 K CA 1.228 57.596 56.287 0.135 0.000 0.935 300 K CB -0.188 32.351 32.500 0.066 0.000 0.715 300 K HN 0.443 nan 8.250 nan 0.000 0.439 301 R N -0.433 120.147 120.500 0.132 0.000 2.073 301 R HA -0.150 4.197 4.340 0.012 0.000 0.234 301 R C 2.305 178.691 176.300 0.145 0.000 1.134 301 R CA 1.808 57.978 56.100 0.117 0.000 0.952 301 R CB -0.464 29.902 30.300 0.110 0.000 0.850 301 R HN 0.237 nan 8.270 nan 0.000 0.433 302 F N 1.265 121.259 119.950 0.074 0.000 2.102 302 F HA -0.145 4.388 4.527 0.011 0.000 0.298 302 F C 2.295 178.096 175.800 0.002 0.000 1.105 302 F CA 1.435 59.478 58.000 0.072 0.000 1.239 302 F CB -0.371 38.716 39.000 0.146 0.000 0.991 302 F HN -0.012 nan 8.300 nan 0.000 0.474 303 A N 0.028 122.904 122.820 0.094 0.000 1.877 303 A HA -0.198 4.130 4.320 0.012 0.000 0.216 303 A C 1.981 179.369 177.584 -0.327 0.000 1.186 303 A CA 1.999 53.866 52.037 -0.283 0.000 0.620 303 A CB -1.098 17.793 19.000 -0.182 0.000 0.822 303 A HN 0.434 nan 8.150 nan 0.000 0.443 304 D N 0.096 120.443 120.400 -0.087 0.000 2.104 304 D HA -0.103 4.545 4.640 0.012 0.000 0.194 304 D C 2.233 178.497 176.300 -0.060 0.000 0.994 304 D CA 1.726 55.711 54.000 -0.026 0.000 0.830 304 D CB -0.446 40.362 40.800 0.014 0.000 0.959 304 D HN 0.426 nan 8.370 nan 0.000 0.452 305 A N 0.345 123.101 122.820 -0.107 0.000 1.898 305 A HA -0.109 4.218 4.320 0.012 0.000 0.216 305 A C 2.537 180.045 177.584 -0.126 0.000 1.181 305 A CA 1.185 53.161 52.037 -0.102 0.000 0.620 305 A CB -0.694 18.246 19.000 -0.101 0.000 0.819 305 A HN 0.147 nan 8.150 nan 0.000 0.442 306 V N -0.310 119.438 119.914 -0.277 0.000 2.307 306 V HA -0.279 3.848 4.120 0.012 0.000 0.245 306 V C 2.235 178.362 176.094 0.055 0.000 1.045 306 V CA 2.265 64.460 62.300 -0.175 0.000 1.024 306 V CB -1.154 30.404 31.823 -0.441 0.000 0.651 306 V HN 0.746 nan 8.190 nan 0.000 0.449 307 H N -0.369 118.689 119.070 -0.020 0.000 2.491 307 H HA 0.029 4.593 4.556 0.012 0.000 0.290 307 H C 2.242 177.559 175.328 -0.019 0.000 1.050 307 H CA 0.680 56.729 56.048 0.002 0.000 1.309 307 H CB 0.028 29.774 29.762 -0.027 0.000 1.392 307 H HN 0.471 nan 8.280 nan 0.000 0.554 308 A N 0.771 123.634 122.820 0.071 0.000 1.972 308 A HA -0.182 4.145 4.320 0.012 0.000 0.219 308 A C 2.036 179.578 177.584 -0.071 0.000 1.169 308 A CA 1.454 53.491 52.037 -0.000 0.000 0.635 308 A CB -0.059 18.931 19.000 -0.016 0.000 0.810 308 A HN 0.462 nan 8.150 nan 0.000 0.446 309 Q N -2.621 117.103 119.800 -0.127 0.000 2.378 309 Q HA 0.244 4.591 4.340 0.012 0.000 0.229 309 Q C -0.750 174.818 176.000 -0.720 0.000 0.882 309 Q CA 0.165 55.717 55.803 -0.420 0.000 0.936 309 Q CB 0.603 29.038 28.738 -0.505 0.000 1.092 309 Q HN 0.648 nan 8.270 nan 0.000 0.535 310 F N 1.273 121.245 119.950 0.038 0.000 2.622 310 F HA 0.364 4.898 4.527 0.011 0.000 0.338 310 F C -2.438 173.412 175.800 0.083 0.000 1.334 310 F CA -2.506 55.527 58.000 0.056 0.000 1.179 310 F CB 1.128 40.165 39.000 0.062 0.000 1.471 310 F HN -0.218 nan 8.300 nan 0.000 0.576 311 P HA 0.108 nan 4.420 nan 0.000 0.262 311 P C 0.981 178.272 177.300 -0.014 0.000 1.182 311 P CA 1.211 64.324 63.100 0.022 0.000 0.761 311 P CB 0.740 32.434 31.700 -0.010 0.000 0.795 312 G N 1.627 110.288 108.800 -0.232 0.000 2.179 312 G HA2 -0.297 3.670 3.960 0.012 0.000 0.260 312 G HA3 -0.297 3.670 3.960 0.012 0.000 0.260 312 G C 0.346 175.217 174.900 -0.048 0.000 0.977 312 G CA 0.083 45.058 45.100 -0.208 0.000 0.641 312 G HN 0.638 nan 8.290 nan 0.000 0.533 313 K N 0.970 121.451 120.400 0.135 0.000 2.511 313 K HA 0.370 4.697 4.320 0.012 0.000 0.280 313 K C 1.042 177.764 176.600 0.204 0.000 1.008 313 K CA -0.096 56.317 56.287 0.210 0.000 1.050 313 K CB -0.025 32.625 32.500 0.250 0.000 0.889 313 K HN 0.314 nan 8.250 nan 0.000 0.484 314 L N 5.995 127.290 121.223 0.120 0.000 2.455 314 L HA 0.144 4.492 4.340 0.012 0.000 0.272 314 L C -0.014 176.938 176.870 0.137 0.000 1.174 314 L CA -0.082 54.808 54.840 0.084 0.000 0.869 314 L CB 0.044 42.122 42.059 0.032 0.000 1.130 314 L HN 0.474 nan 8.230 nan 0.000 0.474 315 L N 3.039 124.328 121.223 0.110 0.000 2.342 315 L HA 0.806 5.153 4.340 0.012 0.000 0.271 315 L C -0.033 177.036 176.870 0.331 0.000 1.008 315 L CA -0.609 54.331 54.840 0.168 0.000 0.818 315 L CB 1.859 43.803 42.059 -0.192 0.000 1.296 315 L HN 0.665 nan 8.230 nan 0.000 0.427 316 A N 1.587 124.676 122.820 0.448 0.000 2.354 316 A HA 0.765 5.092 4.320 0.012 0.000 0.321 316 A C -1.849 175.897 177.584 0.270 0.000 1.125 316 A CA -0.399 51.866 52.037 0.380 0.000 0.799 316 A CB 1.467 20.661 19.000 0.323 0.000 1.293 316 A HN 0.653 nan 8.150 nan 0.000 0.452 317 Y N 2.062 122.207 120.300 -0.259 0.000 2.401 317 Y HA 0.358 4.915 4.550 0.012 0.000 0.330 317 Y C -0.619 174.663 175.900 -1.029 0.000 1.071 317 Y CA -0.935 56.862 58.100 -0.505 0.000 1.049 317 Y CB 1.638 39.795 38.460 -0.505 0.000 1.239 317 Y HN 0.810 nan 8.280 nan 0.000 0.437 318 N N 4.905 122.893 118.700 -1.186 0.000 2.434 318 N HA 0.225 4.972 4.740 0.012 0.000 0.272 318 N C -1.295 173.918 175.510 -0.495 0.000 1.040 318 N CA -0.298 52.061 53.050 -1.151 0.000 0.956 318 N CB 1.233 39.359 38.487 -0.601 0.000 1.108 318 N HN 0.507 nan 8.380 nan 0.000 0.481 319 C N 1.920 121.054 119.300 -0.275 0.000 2.246 319 C HA 0.260 4.727 4.460 0.012 0.000 0.329 319 C C 1.217 176.263 174.990 0.094 0.000 1.221 319 C CA -0.808 58.270 59.018 0.099 0.000 1.697 319 C CB -0.525 27.287 27.740 0.119 0.000 2.312 319 C HN 0.798 nan 8.230 nan 0.000 0.509 320 S N 5.154 120.926 115.700 0.121 0.000 2.525 320 S HA 0.112 4.589 4.470 0.012 0.000 0.285 320 S C -0.667 174.071 174.600 0.230 0.000 1.283 320 S CA -0.566 57.675 58.200 0.068 0.000 1.072 320 S CB 0.617 63.779 63.200 -0.062 0.000 0.867 320 S HN 0.707 nan 8.310 nan 0.000 0.492 321 P HA 0.066 nan 4.420 nan 0.000 0.245 321 P C 0.793 178.057 177.300 -0.061 0.000 1.206 321 P CA 0.342 63.436 63.100 -0.010 0.000 0.781 321 P CB 0.066 31.689 31.700 -0.129 0.000 0.994 322 S N -1.839 113.853 115.700 -0.013 0.000 2.506 322 S HA 0.098 4.575 4.470 0.012 0.000 0.219 322 S C 0.513 175.094 174.600 -0.031 0.000 1.031 322 S CA -0.530 57.645 58.200 -0.043 0.000 0.911 322 S CB -1.103 62.076 63.200 -0.035 0.000 0.812 322 S HN -0.033 nan 8.310 nan 0.000 0.497 323 F N 4.547 124.373 119.950 -0.207 0.000 2.607 323 F HA 0.314 4.848 4.527 0.012 0.000 0.374 323 F C 0.448 176.038 175.800 -0.349 0.000 1.104 323 F CA -0.610 57.164 58.000 -0.377 0.000 1.296 323 F CB 0.295 38.880 39.000 -0.691 0.000 1.085 323 F HN 0.087 nan 8.300 nan 0.000 0.584 324 N N 6.526 124.642 118.700 -0.974 0.000 2.605 324 N HA -0.022 4.725 4.740 0.012 0.000 0.258 324 N C 0.386 175.407 175.510 -0.815 0.000 1.156 324 N CA -0.070 52.580 53.050 -0.667 0.000 1.008 324 N CB -0.213 37.992 38.487 -0.471 0.000 1.354 324 N HN 0.742 nan 8.380 nan 0.000 0.509 325 W N 2.604 123.626 121.300 -0.463 0.000 2.333 325 W HA -0.107 4.560 4.660 0.012 0.000 0.316 325 W C 2.267 178.664 176.519 -0.202 0.000 1.215 325 W CA 0.906 58.113 57.345 -0.230 0.000 1.278 325 W CB -0.044 29.356 29.460 -0.099 0.000 1.154 325 W HN 0.426 nan 8.180 nan 0.000 0.486 326 K N 0.745 121.170 120.400 0.041 0.000 2.148 326 K HA -0.207 4.120 4.320 0.012 0.000 0.204 326 K C 2.087 178.649 176.600 -0.063 0.000 1.050 326 K CA 1.441 57.725 56.287 -0.005 0.000 0.942 326 K CB -0.243 32.242 32.500 -0.025 0.000 0.724 326 K HN 0.028 nan 8.250 nan 0.000 0.446 327 K N 0.102 120.418 120.400 -0.140 0.000 2.155 327 K HA -0.077 4.250 4.320 0.012 0.000 0.203 327 K C 1.204 177.717 176.600 -0.145 0.000 1.052 327 K CA 1.225 57.422 56.287 -0.150 0.000 0.948 327 K CB 0.177 32.559 32.500 -0.197 0.000 0.728 327 K HN 0.139 nan 8.250 nan 0.000 0.448 328 N N -0.268 118.313 118.700 -0.198 0.000 2.294 328 N HA 0.132 4.879 4.740 0.012 0.000 0.186 328 N C -0.147 175.366 175.510 0.006 0.000 1.107 328 N CA 0.249 53.227 53.050 -0.121 0.000 0.884 328 N CB 0.890 39.252 38.487 -0.209 0.000 1.030 328 N HN 0.080 nan 8.380 nan 0.000 0.482 329 L N 0.446 121.688 121.223 0.032 0.000 2.371 329 L HA 0.336 4.683 4.340 0.012 0.000 0.262 329 L C 0.372 177.281 176.870 0.065 0.000 1.006 329 L CA -0.880 54.012 54.840 0.086 0.000 0.818 329 L CB 2.122 44.285 42.059 0.173 0.000 1.354 329 L HN -0.061 nan 8.230 nan 0.000 0.415 330 T N -3.782 110.809 114.554 0.061 0.000 2.860 330 T HA 0.055 4.413 4.350 0.012 0.000 0.299 330 T C 0.619 175.350 174.700 0.051 0.000 1.045 330 T CA -0.552 61.574 62.100 0.043 0.000 1.071 330 T CB 0.862 69.751 68.868 0.035 0.000 0.985 330 T HN 0.515 nan 8.240 nan 0.000 0.537 331 D N 0.113 120.531 120.400 0.030 0.000 2.149 331 D HA -0.139 4.508 4.640 0.012 0.000 0.198 331 D C 2.001 178.316 176.300 0.025 0.000 0.990 331 D CA 1.417 55.429 54.000 0.020 0.000 0.839 331 D CB -0.240 40.563 40.800 0.004 0.000 0.948 331 D HN 0.821 nan 8.370 nan 0.000 0.460 332 Q N 0.233 120.050 119.800 0.028 0.000 2.050 332 Q HA -0.182 4.165 4.340 0.012 0.000 0.202 332 Q C 2.065 178.095 176.000 0.050 0.000 0.980 332 Q CA 1.253 57.074 55.803 0.029 0.000 0.840 332 Q CB 0.085 28.837 28.738 0.024 0.000 0.898 332 Q HN 0.332 nan 8.270 nan 0.000 0.424 333 Q N 0.006 119.850 119.800 0.075 0.000 2.124 333 Q HA -0.145 4.202 4.340 0.012 0.000 0.202 333 Q C 2.105 178.210 176.000 0.175 0.000 0.977 333 Q CA 1.455 57.333 55.803 0.125 0.000 0.850 333 Q CB -0.063 28.758 28.738 0.139 0.000 0.901 333 Q HN 0.466 nan 8.270 nan 0.000 0.429 334 I N 0.574 121.224 120.570 0.135 0.000 2.226 334 I HA -0.272 3.905 4.170 0.012 0.000 0.245 334 I C 2.374 178.498 176.117 0.012 0.000 1.100 334 I CA 1.044 62.397 61.300 0.088 0.000 1.374 334 I CB -0.355 37.666 38.000 0.035 0.000 1.057 334 I HN 0.160 nan 8.210 nan 0.000 0.413 335 A N 0.296 123.123 122.820 0.011 0.000 1.969 335 A HA -0.164 4.163 4.320 0.012 0.000 0.218 335 A C 2.344 179.936 177.584 0.012 0.000 1.169 335 A CA 1.905 53.936 52.037 -0.009 0.000 0.635 335 A CB -0.558 18.437 19.000 -0.008 0.000 0.810 335 A HN 0.517 nan 8.150 nan 0.000 0.445 336 S N -2.184 113.540 115.700 0.040 0.000 2.556 336 S HA 0.115 4.592 4.470 0.012 0.000 0.216 336 S C 1.448 176.048 174.600 -0.001 0.000 0.970 336 S CA 0.297 58.506 58.200 0.015 0.000 0.912 336 S CB -0.667 62.538 63.200 0.008 0.000 0.790 336 S HN 0.419 nan 8.310 nan 0.000 0.504 337 F N 2.792 122.685 119.950 -0.096 0.000 2.069 337 F HA -0.156 4.378 4.527 0.012 0.000 0.298 337 F C 2.629 178.290 175.800 -0.232 0.000 1.113 337 F CA 2.054 59.984 58.000 -0.116 0.000 1.214 337 F CB -0.304 38.679 39.000 -0.029 0.000 0.978 337 F HN 0.231 nan 8.300 nan 0.000 0.474 338 Q N -0.347 119.341 119.800 -0.186 0.000 2.119 338 Q HA -0.205 4.142 4.340 0.012 0.000 0.201 338 Q C 1.720 177.289 176.000 -0.719 0.000 0.972 338 Q CA 1.717 57.248 55.803 -0.453 0.000 0.847 338 Q CB -0.320 28.257 28.738 -0.269 0.000 0.903 338 Q HN 0.463 nan 8.270 nan 0.000 0.433 339 D N 0.754 120.887 120.400 -0.445 0.000 2.117 339 D HA -0.139 4.508 4.640 0.012 0.000 0.197 339 D C 1.535 177.647 176.300 -0.313 0.000 0.987 339 D CA 1.050 54.844 54.000 -0.343 0.000 0.829 339 D CB 0.057 40.803 40.800 -0.090 0.000 0.961 339 D HN 0.264 nan 8.370 nan 0.000 0.460 340 E N -0.123 119.888 120.200 -0.315 0.000 2.106 340 E HA -0.085 4.273 4.350 0.012 0.000 0.192 340 E C 2.203 178.600 176.600 -0.338 0.000 0.984 340 E CA 0.343 56.574 56.400 -0.280 0.000 0.806 340 E CB -0.013 29.528 29.700 -0.264 0.000 0.750 340 E HN 0.302 nan 8.360 nan 0.000 0.458 341 L N 0.605 121.506 121.223 -0.538 0.000 2.046 341 L HA -0.194 4.153 4.340 0.012 0.000 0.208 341 L C 2.701 179.469 176.870 -0.171 0.000 1.077 341 L CA 0.885 55.446 54.840 -0.466 0.000 0.747 341 L CB -0.414 41.161 42.059 -0.807 0.000 0.896 341 L HN 0.131 nan 8.230 nan 0.000 0.432 342 S N -0.310 115.201 115.700 -0.315 0.000 2.370 342 S HA -0.090 4.387 4.470 0.012 0.000 0.226 342 S C 1.312 175.877 174.600 -0.059 0.000 1.033 342 S CA 0.783 58.878 58.200 -0.174 0.000 1.011 342 S CB -0.156 62.900 63.200 -0.241 0.000 0.852 342 S HN 0.388 nan 8.310 nan 0.000 0.457 346 Y N 2.173 122.496 120.300 0.037 0.000 2.613 346 Y HA 0.369 4.926 4.550 0.011 0.000 0.354 346 Y C 1.406 177.319 175.900 0.022 0.000 1.063 346 Y CA -0.324 57.797 58.100 0.034 0.000 1.384 346 Y CB 1.078 39.504 38.460 -0.056 0.000 1.199 346 Y HN -0.139 nan 8.280 nan 0.000 0.517 347 K N 1.877 122.386 120.400 0.181 0.000 2.354 347 K HA 0.034 4.361 4.320 0.012 0.000 0.194 347 K C -0.758 175.993 176.600 0.253 0.000 1.038 347 K CA 0.173 56.562 56.287 0.169 0.000 1.052 347 K CB 0.396 32.931 32.500 0.059 0.000 0.861 347 K HN 0.525 nan 8.250 nan 0.000 0.535 348 Y N 1.987 122.378 120.300 0.152 0.000 2.376 348 Y HA 0.267 4.825 4.550 0.012 0.000 0.326 348 Y C -0.932 175.085 175.900 0.196 0.000 0.970 348 Y CA -0.690 57.512 58.100 0.171 0.000 1.248 348 Y CB 0.913 39.465 38.460 0.153 0.000 1.117 348 Y HN -0.105 nan 8.280 nan 0.000 0.476 349 Q N 6.311 125.958 119.800 -0.256 0.000 2.377 349 Q HA 0.666 5.013 4.340 0.012 0.000 0.271 349 Q C -1.650 174.168 176.000 -0.304 0.000 1.077 349 Q CA -1.068 54.584 55.803 -0.252 0.000 0.820 349 Q CB 2.941 31.595 28.738 -0.140 0.000 1.347 349 Q HN 0.648 nan 8.270 nan 0.000 0.444 350 F N -1.543 118.152 119.950 -0.425 0.000 2.665 350 F HA 0.599 5.133 4.527 0.011 0.000 0.308 350 F C -1.372 174.248 175.800 -0.300 0.000 1.112 350 F CA -1.246 56.493 58.000 -0.434 0.000 0.972 350 F CB 0.939 39.513 39.000 -0.711 0.000 1.295 350 F HN 0.311 nan 8.300 nan 0.000 0.440 351 I N 2.820 123.356 120.570 -0.057 0.000 2.306 351 I HA 0.173 4.350 4.170 0.012 0.000 0.288 351 I C 1.158 177.325 176.117 0.084 0.000 1.036 351 I CA -0.386 60.891 61.300 -0.039 0.000 1.221 351 I CB 1.750 39.726 38.000 -0.040 0.000 1.385 351 I HN 0.975 nan 8.210 nan 0.000 0.472 352 T N 3.910 118.532 114.554 0.113 0.000 2.699 352 T HA -0.144 4.213 4.350 0.012 0.000 0.268 352 T C 1.166 176.008 174.700 0.237 0.000 1.036 352 T CA 1.226 63.498 62.100 0.287 0.000 1.147 352 T CB -0.156 68.897 68.868 0.310 0.000 0.862 352 T HN 0.534 nan 8.240 nan 0.000 0.446 353 L N 0.552 121.821 121.223 0.078 0.000 2.791 353 L HA 0.538 4.886 4.340 0.012 0.000 0.239 353 L C 2.641 179.569 176.870 0.097 0.000 1.203 353 L CA 0.029 54.880 54.840 0.018 0.000 1.002 353 L CB -0.437 41.519 42.059 -0.171 0.000 1.295 353 L HN 0.296 nan 8.230 nan 0.000 0.504 354 A N 0.936 123.812 122.820 0.093 0.000 1.902 354 A HA -0.095 4.232 4.320 0.012 0.000 0.217 354 A C 2.339 179.973 177.584 0.084 0.000 1.181 354 A CA 1.893 53.976 52.037 0.078 0.000 0.623 354 A CB -0.731 18.299 19.000 0.051 0.000 0.818 354 A HN 0.447 nan 8.150 nan 0.000 0.443 355 G N -0.473 108.368 108.800 0.069 0.000 2.408 355 G HA2 -0.158 3.810 3.960 0.012 0.000 0.217 355 G HA3 -0.158 3.810 3.960 0.012 0.000 0.217 355 G C 1.574 176.475 174.900 0.001 0.000 1.150 355 G CA 0.988 46.117 45.100 0.049 0.000 0.776 355 G HN 0.493 nan 8.290 nan 0.000 0.542 356 I N -0.788 119.723 120.570 -0.099 0.000 2.353 356 I HA -0.064 4.113 4.170 0.012 0.000 0.248 356 I C 2.543 178.464 176.117 -0.327 0.000 1.119 356 I CA 0.745 61.830 61.300 -0.359 0.000 1.417 356 I CB -0.023 37.634 38.000 -0.572 0.000 1.078 356 I HN 0.156 nan 8.210 nan 0.000 0.421 357 H N -0.069 118.931 119.070 -0.116 0.000 2.357 357 H HA -0.064 4.499 4.556 0.012 0.000 0.301 357 H C 1.807 177.218 175.328 0.138 0.000 1.082 357 H CA 1.088 57.144 56.048 0.013 0.000 1.342 357 H CB -0.357 29.386 29.762 -0.032 0.000 1.389 357 H HN 0.298 nan 8.280 nan 0.000 0.511 361 F N 2.648 122.794 119.950 0.326 0.000 2.075 361 F HA 0.024 4.558 4.527 0.012 0.000 0.297 361 F C 1.170 177.110 175.800 0.234 0.000 1.113 361 F CA 1.920 60.063 58.000 0.238 0.000 1.218 361 F CB -0.586 38.518 39.000 0.174 0.000 0.984 361 F HN -0.365 nan 8.300 nan 0.000 0.472 365 D N 1.256 121.566 120.400 -0.149 0.000 2.104 365 D HA -0.191 4.456 4.640 0.012 0.000 0.194 365 D C 2.039 178.225 176.300 -0.190 0.000 0.994 365 D CA 2.246 56.102 54.000 -0.241 0.000 0.830 365 D CB -0.134 40.324 40.800 -0.570 0.000 0.959 365 D HN 0.318 nan 8.370 nan 0.000 0.452 366 L N 0.336 121.456 121.223 -0.172 0.000 2.027 366 L HA 0.069 4.417 4.340 0.012 0.000 0.206 366 L C 2.185 178.991 176.870 -0.105 0.000 1.074 366 L CA 2.200 56.975 54.840 -0.109 0.000 0.745 366 L CB -1.066 40.940 42.059 -0.088 0.000 0.898 366 L HN 0.077 nan 8.230 nan 0.000 0.433 367 A N -1.372 121.353 122.820 -0.158 0.000 1.933 367 A HA -0.292 4.035 4.320 0.012 0.000 0.218 367 A C 2.422 179.899 177.584 -0.177 0.000 1.175 367 A CA 1.776 53.731 52.037 -0.137 0.000 0.628 367 A CB -1.164 17.732 19.000 -0.173 0.000 0.814 367 A HN 0.752 nan 8.150 nan 0.000 0.444 368 H N -0.086 118.708 119.070 -0.460 0.000 2.353 368 H HA -0.044 4.519 4.556 0.012 0.000 0.300 368 H C 2.270 177.429 175.328 -0.282 0.000 1.090 368 H CA 1.722 57.489 56.048 -0.467 0.000 1.327 368 H CB -0.117 29.233 29.762 -0.687 0.000 1.383 368 H HN 0.420 nan 8.280 nan 0.000 0.508 369 A N 0.248 122.938 122.820 -0.217 0.000 1.897 369 A HA -0.189 4.138 4.320 0.012 0.000 0.215 369 A C 2.338 179.710 177.584 -0.354 0.000 1.181 369 A CA 1.192 52.950 52.037 -0.466 0.000 0.620 369 A CB -1.226 17.293 19.000 -0.801 0.000 0.821 369 A HN 0.584 nan 8.150 nan 0.000 0.443 370 Y N 0.801 120.959 120.300 -0.237 0.000 2.224 370 Y HA -0.124 4.433 4.550 0.012 0.000 0.289 370 Y C 2.558 178.415 175.900 -0.072 0.000 1.146 370 Y CA 1.257 59.335 58.100 -0.036 0.000 1.182 370 Y CB -0.377 38.073 38.460 -0.017 0.000 0.983 370 Y HN 0.301 nan 8.280 nan 0.000 0.524 371 A N -0.169 122.606 122.820 -0.075 0.000 2.015 371 A HA -0.195 4.132 4.320 0.012 0.000 0.219 371 A C 2.030 179.497 177.584 -0.195 0.000 1.163 371 A CA 1.642 53.584 52.037 -0.158 0.000 0.646 371 A CB -0.545 18.361 19.000 -0.156 0.000 0.806 371 A HN 0.679 nan 8.150 nan 0.000 0.448 372 Q N -1.306 118.372 119.800 -0.203 0.000 2.311 372 Q HA 0.316 4.663 4.340 0.012 0.000 0.203 372 Q C 0.939 176.882 176.000 -0.095 0.000 0.954 372 Q CA 0.446 56.156 55.803 -0.156 0.000 0.885 372 Q CB 0.049 28.693 28.738 -0.158 0.000 0.963 372 Q HN 0.769 nan 8.270 nan 0.000 0.471 373 G N 0.364 109.107 108.800 -0.095 0.000 2.343 373 G HA2 -0.148 3.819 3.960 0.012 0.000 0.465 373 G HA3 -0.148 3.819 3.960 0.012 0.000 0.465 373 G C -1.194 173.709 174.900 0.005 0.000 1.282 373 G CA -0.585 44.468 45.100 -0.078 0.000 0.996 373 G HN 0.195 nan 8.290 nan 0.000 0.521 374 E N -1.148 119.026 120.200 -0.044 0.000 2.328 374 E HA -0.186 4.171 4.350 0.012 0.000 0.233 374 E C 1.299 177.859 176.600 -0.066 0.000 1.219 374 E CA 0.729 57.082 56.400 -0.078 0.000 0.717 374 E CB -1.530 28.096 29.700 -0.124 0.000 1.210 374 E HN 1.550 nan 8.360 nan 0.000 0.381 378 H N -0.202 118.931 119.070 0.106 0.000 2.395 378 H HA -0.061 4.502 4.556 0.012 0.000 0.299 378 H C 1.739 177.115 175.328 0.080 0.000 1.070 378 H CA 1.609 57.713 56.048 0.093 0.000 1.356 378 H CB -0.219 29.617 29.762 0.125 0.000 1.401 378 H HN 0.246 nan 8.280 nan 0.000 0.524 379 Y N 1.612 121.991 120.300 0.132 0.000 2.181 379 Y HA -0.191 4.366 4.550 0.012 0.000 0.288 379 Y C 2.497 178.383 175.900 -0.024 0.000 1.146 379 Y CA 1.011 59.123 58.100 0.021 0.000 1.164 379 Y CB -0.396 38.060 38.460 -0.007 0.000 0.982 379 Y HN -0.132 nan 8.280 nan 0.000 0.515 380 V N 0.496 120.429 119.914 0.032 0.000 2.295 380 V HA -0.292 3.835 4.120 0.012 0.000 0.246 380 V C 2.111 178.132 176.094 -0.122 0.000 1.049 380 V CA 2.389 64.652 62.300 -0.062 0.000 1.024 380 V CB -0.543 31.292 31.823 0.020 0.000 0.648 380 V HN 0.426 nan 8.190 nan 0.000 0.447 381 E N -0.298 119.866 120.200 -0.060 0.000 2.107 381 E HA -0.167 4.190 4.350 0.012 0.000 0.191 381 E C 2.190 178.746 176.600 -0.073 0.000 0.982 381 E CA 0.950 57.325 56.400 -0.042 0.000 0.809 381 E CB -0.048 29.660 29.700 0.013 0.000 0.756 381 E HN 0.558 nan 8.360 nan 0.000 0.459 382 K N -0.179 120.160 120.400 -0.102 0.000 2.284 382 K HA 0.053 4.380 4.320 0.012 0.000 0.198 382 K C 1.620 178.086 176.600 -0.224 0.000 1.048 382 K CA 0.374 56.590 56.287 -0.118 0.000 0.987 382 K CB 0.877 33.333 32.500 -0.074 0.000 0.800 382 K HN -0.054 nan 8.250 nan 0.000 0.486 383 V N -0.131 119.542 119.914 -0.403 0.000 3.134 383 V HA -0.051 4.076 4.120 0.012 0.000 0.222 383 V C 2.037 177.819 176.094 -0.519 0.000 1.247 383 V CA 0.334 62.321 62.300 -0.520 0.000 1.281 383 V CB -0.012 31.289 31.823 -0.871 0.000 1.169 383 V HN 0.122 nan 8.190 nan 0.000 0.512 384 Q N -0.180 119.232 119.800 -0.647 0.000 2.050 384 Q HA -0.231 4.116 4.340 0.012 0.000 0.202 384 Q C 2.327 177.891 176.000 -0.727 0.000 0.980 384 Q CA 1.794 57.217 55.803 -0.633 0.000 0.840 384 Q CB 0.011 28.469 28.738 -0.467 0.000 0.898 384 Q HN 0.513 nan 8.270 nan 0.000 0.424 385 Q N -0.454 119.106 119.800 -0.401 0.000 2.079 385 Q HA -0.066 4.281 4.340 0.012 0.000 0.200 385 Q C -0.615 175.316 176.000 -0.115 0.000 0.974 385 Q CA 1.330 57.025 55.803 -0.180 0.000 0.840 385 Q CB -1.201 27.515 28.738 -0.035 0.000 0.898 385 Q HN 0.431 nan 8.270 nan 0.000 0.430 386 P HA -0.127 nan 4.420 nan 0.000 0.217 386 P C 1.010 178.231 177.300 -0.132 0.000 1.150 386 P CA 1.196 64.226 63.100 -0.116 0.000 0.832 386 P CB -0.041 31.576 31.700 -0.138 0.000 0.787 387 E N -1.035 119.043 120.200 -0.204 0.000 2.038 387 E HA -0.181 4.176 4.350 0.012 0.000 0.195 387 E C 1.971 178.652 176.600 0.135 0.000 1.000 387 E CA 1.093 57.427 56.400 -0.111 0.000 0.803 387 E CB -0.669 29.000 29.700 -0.052 0.000 0.750 387 E HN 0.313 nan 8.360 nan 0.000 0.448 388 F N 0.755 120.738 119.950 0.055 0.000 2.154 388 F HA -0.231 4.303 4.527 0.012 0.000 0.301 388 F C 2.461 178.291 175.800 0.050 0.000 1.087 388 F CA 0.314 58.350 58.000 0.060 0.000 1.274 388 F CB -0.126 38.894 39.000 0.033 0.000 1.009 388 F HN 0.089 nan 8.300 nan 0.000 0.485 389 A N -1.291 121.653 122.820 0.206 0.000 2.168 389 A HA -0.059 4.268 4.320 0.012 0.000 0.215 389 A C 1.935 179.571 177.584 0.088 0.000 1.152 389 A CA 1.248 53.355 52.037 0.117 0.000 0.716 389 A CB -0.446 18.594 19.000 0.066 0.000 0.794 389 A HN 0.245 nan 8.150 nan 0.000 0.465 390 S N -0.912 114.847 115.700 0.098 0.000 2.540 390 S HA 0.108 4.585 4.470 0.012 0.000 0.218 390 S C 1.486 176.197 174.600 0.184 0.000 0.977 390 S CA 0.251 58.505 58.200 0.090 0.000 0.918 390 S CB 0.206 63.389 63.200 -0.027 0.000 0.806 390 S HN 0.312 nan 8.310 nan 0.000 0.496 391 V N 2.335 122.372 119.914 0.205 0.000 2.332 391 V HA -0.197 3.930 4.120 0.012 0.000 0.248 391 V C 1.879 178.051 176.094 0.129 0.000 1.055 391 V CA 1.807 64.221 62.300 0.192 0.000 1.038 391 V CB -0.423 31.495 31.823 0.158 0.000 0.651 391 V HN 0.407 nan 8.190 nan 0.000 0.450 392 D N -0.351 120.108 120.400 0.097 0.000 2.350 392 D HA -0.082 4.565 4.640 0.012 0.000 0.216 392 D C 2.232 178.571 176.300 0.065 0.000 0.968 392 D CA 0.738 54.779 54.000 0.068 0.000 0.894 392 D CB -0.172 40.659 40.800 0.051 0.000 0.909 392 D HN 0.434 nan 8.370 nan 0.000 0.520 393 R N -0.756 119.794 120.500 0.083 0.000 2.297 393 R HA 0.221 4.569 4.340 0.012 0.000 0.197 393 R C 1.286 177.641 176.300 0.091 0.000 0.943 393 R CA 0.565 56.709 56.100 0.074 0.000 1.038 393 R CB 0.608 30.950 30.300 0.069 0.000 0.957 393 R HN 0.114 nan 8.270 nan 0.000 0.484 394 G N 0.032 108.900 108.800 0.114 0.000 2.179 394 G HA2 -0.307 3.660 3.960 0.012 0.000 0.220 394 G HA3 -0.307 3.660 3.960 0.012 0.000 0.220 394 G C -0.386 174.614 174.900 0.167 0.000 0.990 394 G CA -0.418 44.748 45.100 0.110 0.000 0.646 394 G HN 0.347 nan 8.290 nan 0.000 0.517 395 Y N 2.566 122.913 120.300 0.079 0.000 2.402 395 Y HA 0.437 4.994 4.550 0.012 0.000 0.333 395 Y C 1.672 177.652 175.900 0.133 0.000 1.076 395 Y CA 1.131 59.296 58.100 0.108 0.000 1.299 395 Y CB 1.230 39.754 38.460 0.107 0.000 1.197 395 Y HN 0.265 nan 8.280 nan 0.000 0.517 396 T N 2.350 116.727 114.554 -0.295 0.000 3.040 396 T HA -0.007 4.350 4.350 0.012 0.000 0.266 396 T C 1.092 175.677 174.700 -0.192 0.000 1.005 396 T CA -0.078 61.931 62.100 -0.151 0.000 0.906 396 T CB -0.422 68.431 68.868 -0.025 0.000 1.082 396 T HN 0.539 nan 8.240 nan 0.000 0.531 397 F N 2.771 122.253 119.950 -0.780 0.000 2.604 397 F HA 0.498 5.032 4.527 0.012 0.000 0.298 397 F C 2.200 177.945 175.800 -0.092 0.000 1.131 397 F CA -0.690 57.061 58.000 -0.415 0.000 1.457 397 F CB -0.577 38.173 39.000 -0.416 0.000 1.095 397 F HN 0.299 nan 8.300 nan 0.000 0.574 398 A N -0.724 122.035 122.820 -0.101 0.000 1.978 398 A HA -0.141 4.187 4.320 0.012 0.000 0.220 398 A C 1.787 179.398 177.584 0.044 0.000 1.170 398 A CA 1.499 53.551 52.037 0.025 0.000 0.636 398 A CB -1.031 18.134 19.000 0.274 0.000 0.810 398 A HN 0.226 nan 8.150 nan 0.000 0.448 399 S N 0.765 116.491 115.700 0.043 0.000 3.919 399 S HA 0.152 4.629 4.470 0.012 0.000 0.245 399 S C 1.078 175.696 174.600 0.030 0.000 1.344 399 S CA 0.012 58.248 58.200 0.060 0.000 0.896 399 S CB -0.339 62.888 63.200 0.045 0.000 1.557 399 S HN 0.763 nan 8.310 nan 0.000 0.468 400 H N 1.545 120.524 119.070 -0.151 0.000 2.428 400 H HA 0.031 4.594 4.556 0.012 0.000 0.296 400 H C 1.231 176.609 175.328 0.083 0.000 1.062 400 H CA 0.718 56.647 56.048 -0.199 0.000 1.350 400 H CB -0.067 29.407 29.762 -0.480 0.000 1.403 400 H HN 0.435 nan 8.280 nan 0.000 0.533 401 Q N 1.033 120.501 119.800 -0.554 0.000 2.049 401 Q HA -0.137 4.210 4.340 0.012 0.000 0.198 401 Q C 2.450 178.416 176.000 -0.056 0.000 0.971 401 Q CA 1.794 57.412 55.803 -0.308 0.000 0.833 401 Q CB -0.142 28.384 28.738 -0.352 0.000 0.896 401 Q HN 0.725 nan 8.270 nan 0.000 0.434 402 Q N 0.987 120.769 119.800 -0.029 0.000 2.124 402 Q HA -0.176 4.171 4.340 0.012 0.000 0.202 402 Q C 1.693 177.732 176.000 0.065 0.000 0.977 402 Q CA 1.847 57.670 55.803 0.034 0.000 0.850 402 Q CB -0.469 28.289 28.738 0.033 0.000 0.901 402 Q HN 0.292 nan 8.270 nan 0.000 0.429 403 E N 0.609 120.871 120.200 0.103 0.000 2.118 403 E HA -0.151 4.206 4.350 0.012 0.000 0.195 403 E C 1.528 178.163 176.600 0.058 0.000 0.992 403 E CA 1.763 58.233 56.400 0.117 0.000 0.804 403 E CB 0.056 29.951 29.700 0.324 0.000 0.741 403 E HN 0.452 nan 8.360 nan 0.000 0.458 404 V N -3.897 116.078 119.914 0.102 0.000 3.647 404 V HA 0.501 4.628 4.120 0.012 0.000 0.279 404 V C 1.152 177.317 176.094 0.117 0.000 1.314 404 V CA 0.472 62.819 62.300 0.077 0.000 1.125 404 V CB 0.094 31.980 31.823 0.105 0.000 0.907 404 V HN 0.298 nan 8.190 nan 0.000 0.434 405 G N -0.138 108.745 108.800 0.138 0.000 2.154 405 G HA2 -0.249 3.718 3.960 0.012 0.000 0.186 405 G HA3 -0.249 3.718 3.960 0.012 0.000 0.186 405 G C 0.499 175.612 174.900 0.354 0.000 1.000 405 G CA 0.385 45.634 45.100 0.248 0.000 0.664 405 G HN 0.440 nan 8.290 nan 0.000 0.513 406 T N 0.432 115.112 114.554 0.211 0.000 2.720 406 T HA -0.008 4.349 4.350 0.012 0.000 0.268 406 T C 2.546 177.347 174.700 0.168 0.000 1.037 406 T CA 2.363 64.568 62.100 0.174 0.000 1.144 406 T CB -0.449 68.457 68.868 0.063 0.000 0.864 406 T HN 0.939 nan 8.240 nan 0.000 0.444 407 G N -0.229 108.650 108.800 0.132 0.000 2.408 407 G HA2 -0.212 3.755 3.960 0.012 0.000 0.217 407 G HA3 -0.212 3.755 3.960 0.012 0.000 0.217 407 G C 1.369 176.334 174.900 0.108 0.000 1.150 407 G CA 0.644 45.804 45.100 0.100 0.000 0.776 407 G HN 0.549 nan 8.290 nan 0.000 0.542 408 Y N 0.665 120.973 120.300 0.013 0.000 2.145 408 Y HA -0.060 4.497 4.550 0.012 0.000 0.286 408 Y C 2.323 178.132 175.900 -0.151 0.000 1.145 408 Y CA 1.626 59.669 58.100 -0.096 0.000 1.148 408 Y CB -0.308 38.039 38.460 -0.189 0.000 0.981 408 Y HN 0.168 nan 8.280 nan 0.000 0.507 409 F N 0.196 120.192 119.950 0.077 0.000 2.325 409 F HA -0.099 4.435 4.527 0.012 0.000 0.299 409 F C 2.211 177.977 175.800 -0.057 0.000 1.090 409 F CA 1.539 59.529 58.000 -0.016 0.000 1.392 409 F CB -0.478 38.573 39.000 0.085 0.000 1.053 409 F HN 0.130 nan 8.300 nan 0.000 0.521 410 D N 0.476 120.947 120.400 0.117 0.000 2.123 410 D HA -0.176 4.471 4.640 0.012 0.000 0.196 410 D C 1.987 178.277 176.300 -0.016 0.000 0.992 410 D CA 1.475 55.505 54.000 0.050 0.000 0.833 410 D CB 0.013 40.841 40.800 0.046 0.000 0.954 410 D HN 0.122 nan 8.370 nan 0.000 0.455 411 K N -0.400 119.950 120.400 -0.083 0.000 2.057 411 K HA -0.066 4.261 4.320 0.012 0.000 0.206 411 K C 2.182 178.687 176.600 -0.159 0.000 1.050 411 K CA 0.913 57.125 56.287 -0.126 0.000 0.935 411 K CB -0.025 32.375 32.500 -0.166 0.000 0.715 411 K HN 0.058 nan 8.250 nan 0.000 0.439 412 V N 1.307 121.073 119.914 -0.247 0.000 2.295 412 V HA -0.267 3.860 4.120 0.012 0.000 0.246 412 V C 2.154 178.217 176.094 -0.051 0.000 1.049 412 V CA 2.186 64.376 62.300 -0.185 0.000 1.024 412 V CB -0.749 30.952 31.823 -0.202 0.000 0.648 412 V HN 0.390 nan 8.190 nan 0.000 0.447 413 T N 0.344 114.897 114.554 -0.002 0.000 2.684 413 T HA -0.195 4.162 4.350 0.012 0.000 0.267 413 T C 1.868 176.569 174.700 0.001 0.000 1.036 413 T CA 1.740 63.852 62.100 0.020 0.000 1.148 413 T CB -0.423 68.468 68.868 0.038 0.000 0.863 413 T HN 0.417 nan 8.240 nan 0.000 0.436 414 N N 1.033 119.726 118.700 -0.011 0.000 2.120 414 N HA 0.013 4.760 4.740 0.012 0.000 0.188 414 N C 1.888 177.389 175.510 -0.014 0.000 1.024 414 N CA 0.956 53.999 53.050 -0.011 0.000 0.852 414 N CB -0.418 38.059 38.487 -0.016 0.000 1.003 414 N HN 0.398 nan 8.380 nan 0.000 0.424 415 I N 0.822 121.376 120.570 -0.026 0.000 2.252 415 I HA -0.200 3.977 4.170 0.012 0.000 0.245 415 I C 2.011 178.122 176.117 -0.011 0.000 1.102 415 I CA 0.767 62.054 61.300 -0.022 0.000 1.385 415 I CB -0.157 37.821 38.000 -0.036 0.000 1.064 415 I HN 0.035 nan 8.210 nan 0.000 0.414 416 I N 0.307 120.872 120.570 -0.008 0.000 2.163 416 I HA -0.325 3.852 4.170 0.012 0.000 0.243 416 I C 2.342 178.461 176.117 0.004 0.000 1.085 416 I CA 1.606 62.907 61.300 0.003 0.000 1.347 416 I CB -0.339 37.668 38.000 0.011 0.000 1.044 416 I HN 0.307 nan 8.210 nan 0.000 0.408 417 Q N 0.600 120.401 119.800 0.003 0.000 2.432 417 Q HA 0.162 4.509 4.340 0.012 0.000 0.205 417 Q C 1.086 177.087 176.000 0.002 0.000 0.945 417 Q CA 0.452 56.258 55.803 0.004 0.000 0.924 417 Q CB 0.205 28.946 28.738 0.005 0.000 1.016 417 Q HN 0.607 nan 8.270 nan 0.000 0.503 418 G N 0.000 108.800 108.800 0.000 0.000 5.446 418 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 418 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 418 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 418 G HN 0.000 nan 8.290 nan 0.000 0.925