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_A 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 AVKKCGHXGG 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 VTNIIQGG 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 68.860 68.868 -0.013 0.000 0.612 3 I N 3.462 124.021 120.570 -0.019 0.000 2.328 3 I HA 0.438 4.554 4.170 -0.091 0.000 0.287 3 I C 1.112 177.215 176.117 -0.024 0.000 1.012 3 I CA -0.760 60.526 61.300 -0.023 0.000 1.195 3 I CB 1.627 39.612 38.000 -0.026 0.000 1.350 3 I HN 0.929 nan 8.210 nan 0.000 0.464 4 S N 5.787 121.473 115.700 -0.024 0.000 2.608 4 S HA 0.239 4.655 4.470 -0.091 0.000 0.261 4 S C 1.231 175.814 174.600 -0.029 0.000 1.314 4 S CA -0.458 57.728 58.200 -0.024 0.000 0.992 4 S CB 1.419 64.606 63.200 -0.022 0.000 0.935 4 S HN 0.764 nan 8.310 nan 0.000 0.564 5 R N 0.278 120.762 120.500 -0.027 0.000 2.091 5 R HA -0.110 4.176 4.340 -0.091 0.000 0.238 5 R C 2.051 178.329 176.300 -0.037 0.000 1.136 5 R CA 2.140 58.222 56.100 -0.030 0.000 0.959 5 R CB -1.196 29.090 30.300 -0.024 0.000 0.856 5 R HN 0.842 nan 8.270 nan 0.000 0.437 6 T N 0.811 115.345 114.554 -0.033 0.000 2.746 6 T HA -0.159 4.136 4.350 -0.091 0.000 0.267 6 T C 1.709 176.381 174.700 -0.046 0.000 1.039 6 T CA 1.518 63.596 62.100 -0.037 0.000 1.142 6 T CB -0.118 68.733 68.868 -0.028 0.000 0.866 6 T HN 0.431 nan 8.240 nan 0.000 0.444 7 Q N 0.563 120.338 119.800 -0.042 0.000 2.124 7 Q HA -0.111 4.175 4.340 -0.091 0.000 0.202 7 Q C 2.577 178.539 176.000 -0.064 0.000 0.977 7 Q CA 1.116 56.890 55.803 -0.048 0.000 0.850 7 Q CB -0.154 28.562 28.738 -0.038 0.000 0.901 7 Q HN 0.628 nan 8.270 nan 0.000 0.429 8 Q N 0.281 120.043 119.800 -0.064 0.000 2.084 8 Q HA -0.148 4.138 4.340 -0.091 0.000 0.202 8 Q C 2.106 178.035 176.000 -0.119 0.000 0.978 8 Q CA 1.081 56.836 55.803 -0.080 0.000 0.844 8 Q CB -0.102 28.598 28.738 -0.064 0.000 0.898 8 Q HN 0.436 nan 8.270 nan 0.000 0.426 9 I N 0.738 121.243 120.570 -0.110 0.000 2.179 9 I HA -0.311 3.804 4.170 -0.091 0.000 0.242 9 I C 2.369 178.383 176.117 -0.172 0.000 1.088 9 I CA 1.327 62.542 61.300 -0.142 0.000 1.357 9 I CB -0.274 37.670 38.000 -0.094 0.000 1.051 9 I HN 0.244 nan 8.210 nan 0.000 0.409 10 Q N 0.312 120.040 119.800 -0.121 0.000 2.084 10 Q HA -0.267 4.018 4.340 -0.091 0.000 0.202 10 Q C 2.257 178.175 176.000 -0.137 0.000 0.978 10 Q CA 1.500 57.237 55.803 -0.111 0.000 0.844 10 Q CB -0.176 28.520 28.738 -0.071 0.000 0.898 10 Q HN 0.575 nan 8.270 nan 0.000 0.426 11 Q N 0.003 119.722 119.800 -0.134 0.000 2.119 11 Q HA -0.147 4.139 4.340 -0.091 0.000 0.201 11 Q C 2.052 177.924 176.000 -0.213 0.000 0.972 11 Q CA 0.774 56.499 55.803 -0.131 0.000 0.847 11 Q CB -0.048 28.633 28.738 -0.096 0.000 0.903 11 Q HN 0.242 nan 8.270 nan 0.000 0.433 12 L N 1.213 122.240 121.223 -0.326 0.000 2.027 12 L HA -0.152 4.134 4.340 -0.091 0.000 0.206 12 L C 1.811 178.168 176.870 -0.856 0.000 1.074 12 L CA 1.804 56.273 54.840 -0.617 0.000 0.745 12 L CB -0.279 41.370 42.059 -0.683 0.000 0.898 12 L HN 0.121 nan 8.230 nan 0.000 0.433 13 E N -1.048 118.807 120.200 -0.576 0.000 2.085 13 E HA -0.323 3.973 4.350 -0.091 0.000 0.194 13 E C 2.117 178.619 176.600 -0.162 0.000 0.994 13 E CA 1.406 57.595 56.400 -0.352 0.000 0.801 13 E CB -0.147 29.448 29.700 -0.175 0.000 0.743 13 E HN 0.462 nan 8.360 nan 0.000 0.453 14 Q N 1.253 120.971 119.800 -0.137 0.000 2.084 14 Q HA -0.218 4.068 4.340 -0.091 0.000 0.202 14 Q C 1.849 177.855 176.000 0.009 0.000 0.978 14 Q CA 1.850 57.628 55.803 -0.043 0.000 0.844 14 Q CB -0.113 28.599 28.738 -0.042 0.000 0.898 14 Q HN 0.298 nan 8.270 nan 0.000 0.426 15 E N -1.324 118.851 120.200 -0.042 0.000 2.153 15 E HA -0.179 4.116 4.350 -0.091 0.000 0.194 15 E C 0.890 177.700 176.600 0.350 0.000 0.988 15 E CA 1.115 57.578 56.400 0.105 0.000 0.811 15 E CB -0.162 29.576 29.700 0.063 0.000 0.746 15 E HN 0.507 nan 8.360 nan 0.000 0.466 16 W N 0.863 122.187 121.300 0.041 0.000 2.825 16 W HA -0.007 4.599 4.660 -0.090 0.000 0.243 16 W C 2.081 178.668 176.519 0.112 0.000 1.293 16 W CA 1.384 58.728 57.345 -0.001 0.000 1.403 16 W CB -0.693 28.673 29.460 -0.157 0.000 1.134 16 W HN 0.197 nan 8.180 nan 0.000 0.666 17 T N -2.916 111.813 114.554 0.292 0.000 3.107 17 T HA 0.085 4.381 4.350 -0.091 0.000 0.249 17 T C 1.068 175.870 174.700 0.170 0.000 1.096 17 T CA 0.363 62.579 62.100 0.193 0.000 1.012 17 T CB -0.223 68.717 68.868 0.120 0.000 0.977 17 T HN -0.057 nan 8.240 nan 0.000 0.527 18 S N 1.503 117.331 115.700 0.212 0.000 2.632 18 S HA 0.375 4.791 4.470 -0.091 0.000 0.267 18 S C -1.683 172.954 174.600 0.060 0.000 1.276 18 S CA -1.139 57.131 58.200 0.116 0.000 0.998 18 S CB 1.098 64.353 63.200 0.092 0.000 0.953 18 S HN -0.033 nan 8.310 nan 0.000 0.547 19 P HA -0.107 nan 4.420 nan 0.000 0.217 19 P C 1.555 178.789 177.300 -0.111 0.000 1.148 19 P CA 0.981 64.078 63.100 -0.005 0.000 0.828 19 P CB -0.027 31.682 31.700 0.016 0.000 0.783 20 R N -0.916 119.343 120.500 -0.403 0.000 2.139 20 R HA -0.143 4.142 4.340 -0.091 0.000 0.243 20 R C 1.193 176.862 176.300 -1.052 0.000 1.145 20 R CA 1.575 57.019 56.100 -1.093 0.000 0.976 20 R CB -1.262 28.148 30.300 -1.483 0.000 0.866 20 R HN 0.296 nan 8.270 nan 0.000 0.449 21 W N 0.692 121.913 121.300 -0.131 0.000 3.123 21 W HA 0.330 4.935 4.660 -0.091 0.000 0.383 21 W C 0.032 176.532 176.519 -0.030 0.000 1.102 21 W CA -0.961 56.331 57.345 -0.089 0.000 1.865 21 W CB 0.228 29.649 29.460 -0.065 0.000 1.111 21 W HN -0.121 nan 8.180 nan 0.000 0.621 22 K N 1.866 122.354 120.400 0.146 0.000 2.511 22 K HA -0.124 4.141 4.320 -0.091 0.000 0.280 22 K C 0.506 177.189 176.600 0.139 0.000 1.008 22 K CA 0.953 57.320 56.287 0.133 0.000 1.050 22 K CB -0.118 32.450 32.500 0.113 0.000 0.889 22 K HN 0.325 nan 8.250 nan 0.000 0.484 23 N N 1.277 120.042 118.700 0.109 0.000 2.828 23 N HA -0.187 4.498 4.740 -0.091 0.000 0.248 23 N C -0.936 174.609 175.510 0.058 0.000 1.044 23 N CA 0.600 53.709 53.050 0.099 0.000 0.851 23 N CB -0.581 37.992 38.487 0.143 0.000 1.136 23 N HN 0.345 nan 8.380 nan 0.000 0.572 24 I N 1.370 121.971 120.570 0.052 0.000 2.336 24 I HA 0.208 4.324 4.170 -0.091 0.000 0.292 24 I C 0.723 176.737 176.117 -0.170 0.000 0.991 24 I CA 0.071 61.363 61.300 -0.014 0.000 1.227 24 I CB 1.212 39.300 38.000 0.146 0.000 1.366 24 I HN -0.067 nan 8.210 nan 0.000 0.466 25 T N 7.655 122.036 114.554 -0.288 0.000 2.806 25 T HA 0.473 4.769 4.350 -0.091 0.000 0.290 25 T C 0.252 174.701 174.700 -0.418 0.000 0.966 25 T CA -0.554 61.318 62.100 -0.380 0.000 1.060 25 T CB 0.871 69.414 68.868 -0.541 0.000 0.927 25 T HN 0.384 nan 8.240 nan 0.000 0.485 26 R N 3.523 123.720 120.500 -0.504 0.000 2.451 26 R HA 0.324 4.610 4.340 -0.091 0.000 0.307 26 R C -2.158 173.773 176.300 -0.614 0.000 0.965 26 R CA -1.717 53.925 56.100 -0.764 0.000 0.865 26 R CB 1.607 31.163 30.300 -1.239 0.000 1.174 26 R HN 0.384 nan 8.270 nan 0.000 0.455 27 P HA 0.075 nan 4.420 nan 0.000 0.244 27 P C -1.448 175.807 177.300 -0.074 0.000 1.632 27 P CA 0.083 63.084 63.100 -0.163 0.000 0.944 27 P CB 0.015 31.723 31.700 0.015 0.000 1.569 28 Y N -2.655 117.634 120.300 -0.019 0.000 2.655 28 Y HA 0.677 5.172 4.550 -0.091 0.000 0.336 28 Y C -0.056 175.893 175.900 0.081 0.000 1.154 28 Y CA -1.861 56.252 58.100 0.022 0.000 1.055 28 Y CB 0.183 38.656 38.460 0.022 0.000 1.295 28 Y HN -0.124 nan 8.280 nan 0.000 0.465 29 S N 0.112 116.035 115.700 0.371 0.000 2.687 29 S HA 0.694 5.110 4.470 -0.091 0.000 0.283 29 S C 0.962 175.820 174.600 0.430 0.000 1.170 29 S CA -0.310 58.088 58.200 0.331 0.000 1.008 29 S CB 1.490 64.796 63.200 0.176 0.000 1.026 29 S HN 1.324 nan 8.310 nan 0.000 0.541 30 A N 0.585 123.575 122.820 0.283 0.000 1.940 30 A HA -0.114 4.151 4.320 -0.091 0.000 0.219 30 A C 2.069 179.650 177.584 -0.005 0.000 1.176 30 A CA 1.780 53.787 52.037 -0.050 0.000 0.631 30 A CB -1.209 17.560 19.000 -0.385 0.000 0.814 30 A HN 1.018 nan 8.150 nan 0.000 0.446 31 E N -0.200 120.014 120.200 0.024 0.000 2.085 31 E HA -0.258 4.037 4.350 -0.091 0.000 0.194 31 E C 1.225 177.841 176.600 0.027 0.000 0.994 31 E CA 1.468 57.874 56.400 0.011 0.000 0.801 31 E CB -0.156 29.553 29.700 0.016 0.000 0.743 31 E HN 0.552 nan 8.360 nan 0.000 0.453 32 D N -0.016 120.425 120.400 0.068 0.000 2.117 32 D HA -0.136 4.450 4.640 -0.091 0.000 0.197 32 D C 2.085 178.391 176.300 0.010 0.000 0.987 32 D CA 0.997 55.023 54.000 0.042 0.000 0.829 32 D CB -0.167 40.679 40.800 0.077 0.000 0.961 32 D HN 0.121 nan 8.370 nan 0.000 0.460 33 V N 1.575 121.522 119.914 0.054 0.000 2.295 33 V HA -0.212 3.853 4.120 -0.091 0.000 0.246 33 V C 2.430 178.529 176.094 0.008 0.000 1.049 33 V CA 0.998 63.316 62.300 0.030 0.000 1.024 33 V CB -0.237 31.667 31.823 0.135 0.000 0.648 33 V HN 0.175 nan 8.190 nan 0.000 0.447 34 I N 0.163 120.728 120.570 -0.008 0.000 2.394 34 I HA -0.201 3.914 4.170 -0.091 0.000 0.251 34 I C 2.400 178.509 176.117 -0.013 0.000 1.136 34 I CA 1.497 62.785 61.300 -0.021 0.000 1.425 34 I CB -1.246 36.729 38.000 -0.042 0.000 1.079 34 I HN 0.398 nan 8.210 nan 0.000 0.425 35 K N 1.068 121.462 120.400 -0.011 0.000 2.218 35 K HA -0.145 4.121 4.320 -0.091 0.000 0.205 35 K C 1.819 178.413 176.600 -0.010 0.000 1.046 35 K CA 1.184 57.464 56.287 -0.012 0.000 0.933 35 K CB 0.024 32.515 32.500 -0.015 0.000 0.728 35 K HN 0.319 nan 8.250 nan 0.000 0.454 36 L N -0.279 120.942 121.223 -0.004 0.000 2.607 36 L HA 0.128 4.414 4.340 -0.091 0.000 0.228 36 L C 2.254 179.148 176.870 0.039 0.000 1.123 36 L CA -0.070 54.780 54.840 0.016 0.000 0.890 36 L CB -0.024 42.050 42.059 0.025 0.000 1.103 36 L HN 0.118 nan 8.230 nan 0.000 0.468 37 R N 0.886 121.399 120.500 0.021 0.000 2.200 37 R HA 0.128 4.414 4.340 -0.091 0.000 0.208 37 R C 0.867 177.174 176.300 0.011 0.000 1.033 37 R CA 0.732 56.843 56.100 0.018 0.000 1.000 37 R CB 0.205 30.507 30.300 0.003 0.000 0.906 37 R HN 0.272 nan 8.270 nan 0.000 0.462 38 G N -0.636 108.168 108.800 0.007 0.000 2.828 38 G HA2 -0.309 3.597 3.960 -0.091 0.000 0.463 38 G HA3 -0.309 3.597 3.960 -0.091 0.000 0.463 38 G C 0.273 175.170 174.900 -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 -1.981 113.715 115.700 -0.006 0.000 2.501 39 S HA 0.420 4.836 4.470 -0.091 0.000 0.220 39 S C 0.744 175.338 174.600 -0.011 0.000 0.997 39 S CA 1.244 59.438 58.200 -0.010 0.000 0.919 39 S CB 0.422 63.616 63.200 -0.009 0.000 0.778 39 S HN 1.559 nan 8.310 nan 0.000 0.523 40 V N 2.701 122.609 119.914 -0.010 0.000 2.483 40 V HA 0.516 4.581 4.120 -0.091 0.000 0.297 40 V C -1.047 175.040 176.094 -0.012 0.000 1.027 40 V CA -0.851 61.442 62.300 -0.012 0.000 0.855 40 V CB 1.547 33.362 31.823 -0.012 0.000 0.995 40 V HN 0.377 nan 8.190 nan 0.000 0.424 41 N N 5.517 124.208 118.700 -0.015 0.000 2.706 41 N HA 0.532 5.218 4.740 -0.091 0.000 0.240 41 N C -2.611 172.886 175.510 -0.021 0.000 1.039 41 N CA -1.400 51.641 53.050 -0.016 0.000 0.888 41 N CB 1.367 39.846 38.487 -0.014 0.000 1.128 41 N HN 0.375 nan 8.380 nan 0.000 0.512 42 P HA 0.081 nan 4.420 nan 0.000 0.268 42 P C -0.479 176.798 177.300 -0.038 0.000 1.205 42 P CA 0.133 63.214 63.100 -0.032 0.000 0.771 42 P CB 0.589 32.270 31.700 -0.032 0.000 0.858 43 E N 0.871 121.042 120.200 -0.048 0.000 2.373 43 E HA 0.150 4.446 4.350 -0.091 0.000 0.267 43 E C -0.601 175.955 176.600 -0.072 0.000 1.032 43 E CA -0.092 56.274 56.400 -0.057 0.000 0.889 43 E CB 0.355 30.015 29.700 -0.067 0.000 0.984 43 E HN 0.383 nan 8.360 nan 0.000 0.425 44 C N 3.644 122.906 119.300 -0.063 0.000 2.787 44 C HA 0.150 4.556 4.460 -0.091 0.000 0.265 44 C C 1.567 176.511 174.990 -0.077 0.000 1.190 44 C CA -0.499 58.481 59.018 -0.063 0.000 1.616 44 C CB -0.744 26.984 27.740 -0.019 0.000 1.732 44 C HN 0.839 nan 8.230 nan 0.000 0.433 45 T N 1.137 115.586 114.554 -0.174 0.000 2.684 45 T HA -0.133 4.163 4.350 -0.091 0.000 0.267 45 T C 1.510 176.148 174.700 -0.102 0.000 1.036 45 T CA 1.894 63.874 62.100 -0.199 0.000 1.148 45 T CB -0.202 68.458 68.868 -0.347 0.000 0.863 45 T HN 0.520 nan 8.240 nan 0.000 0.436 46 F N 1.784 121.681 119.950 -0.089 0.000 2.134 46 F HA 0.053 4.525 4.527 -0.091 0.000 0.299 46 F C 2.697 178.484 175.800 -0.022 0.000 1.097 46 F CA 0.209 58.160 58.000 -0.081 0.000 1.264 46 F CB -1.397 37.590 39.000 -0.022 0.000 1.001 46 F HN 0.159 nan 8.300 nan 0.000 0.479 47 A N -0.423 122.502 122.820 0.175 0.000 1.898 47 A HA -0.172 4.094 4.320 -0.091 0.000 0.216 47 A C 2.248 179.885 177.584 0.088 0.000 1.181 47 A CA 1.250 53.356 52.037 0.116 0.000 0.620 47 A CB -0.573 18.475 19.000 0.081 0.000 0.819 47 A HN 0.308 nan 8.150 nan 0.000 0.442 48 Q N 0.105 119.940 119.800 0.058 0.000 2.020 48 Q HA -0.167 4.119 4.340 -0.091 0.000 0.202 48 Q C 1.838 177.869 176.000 0.051 0.000 0.982 48 Q CA 1.636 57.466 55.803 0.044 0.000 0.838 48 Q CB -0.545 28.201 28.738 0.013 0.000 0.899 48 Q HN 0.662 nan 8.270 nan 0.000 0.423 49 N N 0.290 119.019 118.700 0.048 0.000 2.120 49 N HA -0.114 4.572 4.740 -0.091 0.000 0.188 49 N C 1.858 177.418 175.510 0.083 0.000 1.024 49 N CA 1.453 54.533 53.050 0.049 0.000 0.852 49 N CB -0.753 37.743 38.487 0.015 0.000 1.003 49 N HN 0.362 nan 8.380 nan 0.000 0.424 50 G N 0.558 109.422 108.800 0.106 0.000 2.421 50 G HA2 -0.174 3.731 3.960 -0.091 0.000 0.216 50 G HA3 -0.174 3.731 3.960 -0.091 0.000 0.216 50 G C 1.653 176.623 174.900 0.117 0.000 1.171 50 G CA 1.264 46.436 45.100 0.121 0.000 0.775 50 G HN 0.457 nan 8.290 nan 0.000 0.543 51 A N 0.660 123.544 122.820 0.107 0.000 1.902 51 A HA -0.029 4.236 4.320 -0.091 0.000 0.217 51 A C 2.216 179.878 177.584 0.130 0.000 1.181 51 A CA 2.188 54.292 52.037 0.112 0.000 0.623 51 A CB -0.434 18.620 19.000 0.090 0.000 0.818 51 A HN 0.423 nan 8.150 nan 0.000 0.443 52 K N -0.324 120.138 120.400 0.103 0.000 2.026 52 K HA -0.220 4.045 4.320 -0.091 0.000 0.208 52 K C 2.148 178.849 176.600 0.170 0.000 1.048 52 K CA 1.877 58.232 56.287 0.115 0.000 0.929 52 K CB -0.143 32.401 32.500 0.073 0.000 0.713 52 K HN 0.262 nan 8.250 nan 0.000 0.439 53 K N 0.905 121.388 120.400 0.138 0.000 2.057 53 K HA -0.132 4.134 4.320 -0.091 0.000 0.207 53 K C 1.969 178.657 176.600 0.147 0.000 1.049 53 K CA 1.096 57.461 56.287 0.130 0.000 0.931 53 K CB -0.478 32.087 32.500 0.108 0.000 0.714 53 K HN 0.178 nan 8.250 nan 0.000 0.440 54 L N 0.363 121.683 121.223 0.162 0.000 2.046 54 L HA -0.114 4.172 4.340 -0.091 0.000 0.208 54 L C 2.082 179.072 176.870 0.200 0.000 1.077 54 L CA 1.791 56.725 54.840 0.158 0.000 0.747 54 L CB -0.800 41.342 42.059 0.139 0.000 0.896 54 L HN 0.469 nan 8.230 nan 0.000 0.432 55 W N 0.487 121.827 121.300 0.068 0.000 2.358 55 W HA -0.203 4.402 4.660 -0.091 0.000 0.303 55 W C 2.120 178.753 176.519 0.191 0.000 1.208 55 W CA 1.672 59.090 57.345 0.122 0.000 1.274 55 W CB 0.095 29.575 29.460 0.032 0.000 1.138 55 W HN 0.242 nan 8.180 nan 0.000 0.515 56 E N 0.726 121.062 120.200 0.226 0.000 2.051 56 E HA -0.208 4.088 4.350 -0.091 0.000 0.192 56 E C 2.277 178.898 176.600 0.035 0.000 0.991 56 E CA 1.403 57.871 56.400 0.112 0.000 0.799 56 E CB -1.017 28.755 29.700 0.120 0.000 0.748 56 E HN 0.413 nan 8.360 nan 0.000 0.449 57 L N 0.398 121.645 121.223 0.040 0.000 2.083 57 L HA -0.163 4.123 4.340 -0.091 0.000 0.209 57 L C 2.541 179.377 176.870 -0.058 0.000 1.083 57 L CA 0.773 55.618 54.840 0.007 0.000 0.752 57 L CB -0.373 41.712 42.059 0.043 0.000 0.899 57 L HN 0.090 nan 8.230 nan 0.000 0.433 58 L N -1.283 119.861 121.223 -0.131 0.000 2.362 58 L HA -0.162 4.123 4.340 -0.091 0.000 0.219 58 L C 0.747 177.255 176.870 -0.602 0.000 1.134 58 L CA 0.795 55.430 54.840 -0.342 0.000 0.807 58 L CB -0.294 41.484 42.059 -0.468 0.000 0.927 58 L HN 0.342 nan 8.230 nan 0.000 0.447 59 H N -1.270 117.629 119.070 -0.284 0.000 2.528 59 H HA 0.370 4.871 4.556 -0.091 0.000 0.256 59 H C 0.910 176.151 175.328 -0.145 0.000 1.204 59 H CA 0.398 56.284 56.048 -0.270 0.000 0.955 59 H CB 0.610 30.116 29.762 -0.426 0.000 1.817 59 H HN 0.153 nan 8.280 nan 0.000 0.579 60 G N -0.480 108.295 108.800 -0.042 0.000 2.211 60 G HA2 -0.242 3.663 3.960 -0.091 0.000 0.201 60 G HA3 -0.242 3.663 3.960 -0.091 0.000 0.201 60 G C 1.386 176.277 174.900 -0.016 0.000 0.997 60 G CA -0.020 45.067 45.100 -0.020 0.000 0.652 60 G HN 0.572 nan 8.290 nan 0.000 0.500 61 G N 0.523 109.315 108.800 -0.014 0.000 2.777 61 G HA2 0.405 4.310 3.960 -0.091 0.000 0.211 61 G HA3 0.405 4.310 3.960 -0.091 0.000 0.211 61 G C 1.032 175.922 174.900 -0.017 0.000 1.149 61 G CA 1.549 46.647 45.100 -0.004 0.000 0.785 61 G HN 1.639 nan 8.290 nan 0.000 0.536 62 S N -0.291 115.388 115.700 -0.036 0.000 2.603 62 S HA 0.373 4.789 4.470 -0.091 0.000 0.268 62 S C 1.393 175.945 174.600 -0.080 0.000 1.317 62 S CA -0.619 57.544 58.200 -0.061 0.000 1.012 62 S CB 1.710 64.859 63.200 -0.084 0.000 0.926 62 S HN 0.041 nan 8.310 nan 0.000 0.539 63 R N 1.529 121.967 120.500 -0.103 0.000 2.115 63 R HA 0.100 4.385 4.340 -0.091 0.000 0.230 63 R C 1.264 177.486 176.300 -0.130 0.000 1.111 63 R CA 1.363 57.403 56.100 -0.100 0.000 0.976 63 R CB -0.647 29.596 30.300 -0.096 0.000 0.870 63 R HN 0.739 nan 8.270 nan 0.000 0.445 64 K N -1.187 119.075 120.400 -0.230 0.000 2.358 64 K HA 0.206 4.472 4.320 -0.091 0.000 0.200 64 K C 0.630 177.137 176.600 -0.156 0.000 1.030 64 K CA 0.531 56.655 56.287 -0.271 0.000 1.097 64 K CB 1.062 33.212 32.500 -0.584 0.000 0.862 64 K HN 0.285 nan 8.250 nan 0.000 0.534 65 G N 1.614 110.347 108.800 -0.112 0.000 2.175 65 G HA2 -0.291 3.615 3.960 -0.091 0.000 0.244 65 G HA3 -0.291 3.615 3.960 -0.091 0.000 0.244 65 G C -0.187 174.779 174.900 0.110 0.000 0.982 65 G CA 0.695 45.804 45.100 0.014 0.000 0.641 65 G HN 0.417 nan 8.290 nan 0.000 0.527 66 Y N -1.575 118.703 120.300 -0.036 0.000 2.597 66 Y HA 0.778 5.274 4.550 -0.090 0.000 0.340 66 Y C -0.446 175.439 175.900 -0.024 0.000 1.097 66 Y CA -2.243 55.839 58.100 -0.030 0.000 1.037 66 Y CB 1.011 39.450 38.460 -0.036 0.000 1.305 66 Y HN 0.102 nan 8.280 nan 0.000 0.463 67 I N 3.973 124.590 120.570 0.079 0.000 2.321 67 I HA 0.288 4.404 4.170 -0.091 0.000 0.291 67 I C -1.039 175.075 176.117 -0.005 0.000 0.998 67 I CA -0.766 60.533 61.300 -0.001 0.000 1.227 67 I CB 1.131 39.207 38.000 0.127 0.000 1.368 67 I HN 0.666 nan 8.210 nan 0.000 0.466 68 N N 6.403 125.077 118.700 -0.043 0.000 2.372 68 N HA 0.528 5.214 4.740 -0.091 0.000 0.291 68 N C -1.147 174.333 175.510 -0.050 0.000 1.024 68 N CA -0.526 52.514 53.050 -0.016 0.000 0.873 68 N CB 1.660 40.215 38.487 0.113 0.000 1.206 68 N HN 0.435 nan 8.380 nan 0.000 0.486 69 C N 0.936 120.195 119.300 -0.068 0.000 2.913 69 C HA 0.693 5.098 4.460 -0.091 0.000 0.322 69 C C -0.506 174.526 174.990 0.070 0.000 1.292 69 C CA -0.830 58.198 59.018 0.016 0.000 1.649 69 C CB 1.238 28.997 27.740 0.032 0.000 2.139 69 C HN 0.719 nan 8.230 nan 0.000 0.475 70 L N 1.409 122.710 121.223 0.130 0.000 2.476 70 L HA 0.523 4.809 4.340 -0.091 0.000 0.269 70 L C 0.516 177.509 176.870 0.206 0.000 0.965 70 L CA -0.198 54.722 54.840 0.133 0.000 0.845 70 L CB 1.362 43.470 42.059 0.081 0.000 1.259 70 L HN 0.936 nan 8.230 nan 0.000 0.403 71 G N 2.153 111.118 108.800 0.275 0.000 2.272 71 G HA2 0.400 4.306 3.960 -0.091 0.000 0.247 71 G HA3 0.400 4.306 3.960 -0.091 0.000 0.247 71 G C -0.078 174.905 174.900 0.138 0.000 1.272 71 G CA 0.156 45.435 45.100 0.299 0.000 0.921 71 G HN 0.720 nan 8.290 nan 0.000 0.495 72 A N 2.424 125.291 122.820 0.077 0.000 2.331 72 A HA 0.628 4.894 4.320 -0.091 0.000 0.320 72 A C 0.680 178.257 177.584 -0.012 0.000 1.138 72 A CA -0.761 51.294 52.037 0.030 0.000 0.790 72 A CB 1.166 20.177 19.000 0.018 0.000 1.206 72 A HN 1.380 nan 8.150 nan 0.000 0.470 73 L N 0.824 122.041 121.223 -0.011 0.000 2.858 73 L HA 0.426 4.711 4.340 -0.091 0.000 0.251 73 L C 0.472 177.321 176.870 -0.035 0.000 1.149 73 L CA 0.274 55.098 54.840 -0.026 0.000 0.955 73 L CB 0.041 42.094 42.059 -0.009 0.000 1.289 73 L HN 0.630 nan 8.230 nan 0.000 0.542 74 T N -4.703 109.825 114.554 -0.042 0.000 2.896 74 T HA 0.573 4.868 4.350 -0.091 0.000 0.297 74 T C 0.989 175.622 174.700 -0.112 0.000 1.108 74 T CA -0.048 62.013 62.100 -0.064 0.000 1.004 74 T CB 1.638 70.484 68.868 -0.036 0.000 1.159 74 T HN 0.021 nan 8.240 nan 0.000 0.499 75 G N 0.613 109.323 108.800 -0.149 0.000 2.440 75 G HA2 0.030 3.935 3.960 -0.091 0.000 0.218 75 G HA3 0.030 3.935 3.960 -0.091 0.000 0.218 75 G C 1.495 176.276 174.900 -0.199 0.000 1.154 75 G CA 0.852 45.812 45.100 -0.233 0.000 0.767 75 G HN 1.158 nan 8.290 nan 0.000 0.552 76 G N -0.008 108.708 108.800 -0.140 0.000 2.422 76 G HA2 -0.180 3.726 3.960 -0.091 0.000 0.218 76 G HA3 -0.180 3.726 3.960 -0.091 0.000 0.218 76 G C 1.777 176.627 174.900 -0.084 0.000 1.146 76 G CA 1.043 46.064 45.100 -0.132 0.000 0.769 76 G HN 0.497 nan 8.290 nan 0.000 0.547 77 Q N 0.084 119.853 119.800 -0.052 0.000 2.050 77 Q HA -0.061 4.224 4.340 -0.091 0.000 0.202 77 Q C 3.059 179.072 176.000 0.020 0.000 0.980 77 Q CA 1.294 57.095 55.803 -0.004 0.000 0.840 77 Q CB -0.277 28.468 28.738 0.011 0.000 0.898 77 Q HN 0.483 nan 8.270 nan 0.000 0.424 78 A N 0.891 123.701 122.820 -0.015 0.000 1.902 78 A HA -0.192 4.074 4.320 -0.091 0.000 0.217 78 A C 2.041 179.760 177.584 0.225 0.000 1.181 78 A CA 1.230 53.299 52.037 0.053 0.000 0.623 78 A CB -0.670 18.237 19.000 -0.154 0.000 0.818 78 A HN 0.361 nan 8.150 nan 0.000 0.443 79 L N -0.458 120.845 121.223 0.133 0.000 2.042 79 L HA -0.209 4.077 4.340 -0.091 0.000 0.210 79 L C 2.344 179.314 176.870 0.166 0.000 1.076 79 L CA 2.288 57.258 54.840 0.218 0.000 0.749 79 L CB -0.670 41.403 42.059 0.022 0.000 0.893 79 L HN 0.369 nan 8.230 nan 0.000 0.432 80 Q N -0.506 119.350 119.800 0.093 0.000 2.167 80 Q HA -0.194 4.091 4.340 -0.091 0.000 0.202 80 Q C 2.204 178.274 176.000 0.116 0.000 0.970 80 Q CA 1.567 57.435 55.803 0.109 0.000 0.855 80 Q CB -0.344 28.459 28.738 0.108 0.000 0.911 80 Q HN 0.699 nan 8.270 nan 0.000 0.438 81 Q N 0.119 119.987 119.800 0.114 0.000 2.096 81 Q HA -0.118 4.168 4.340 -0.091 0.000 0.204 81 Q C 2.071 178.115 176.000 0.073 0.000 0.982 81 Q CA 1.475 57.336 55.803 0.097 0.000 0.850 81 Q CB -0.215 28.589 28.738 0.111 0.000 0.901 81 Q HN 0.376 nan 8.270 nan 0.000 0.422 82 A N 1.660 124.536 122.820 0.093 0.000 1.877 82 A HA -0.210 4.055 4.320 -0.091 0.000 0.216 82 A C 1.956 179.503 177.584 -0.063 0.000 1.186 82 A CA 1.480 53.504 52.037 -0.022 0.000 0.620 82 A CB -0.349 18.612 19.000 -0.064 0.000 0.822 82 A HN 0.179 nan 8.150 nan 0.000 0.443 83 K N -0.441 119.975 120.400 0.026 0.000 2.152 83 K HA -0.089 4.177 4.320 -0.091 0.000 0.206 83 K C 2.026 178.634 176.600 0.015 0.000 1.048 83 K CA 1.131 57.425 56.287 0.013 0.000 0.933 83 K CB -0.269 32.292 32.500 0.101 0.000 0.721 83 K HN 0.464 nan 8.250 nan 0.000 0.447 84 A N 0.058 122.902 122.820 0.040 0.000 2.169 84 A HA 0.144 4.409 4.320 -0.091 0.000 0.212 84 A C 1.454 179.040 177.584 0.003 0.000 1.153 84 A CA 1.115 53.175 52.037 0.039 0.000 0.756 84 A CB -0.045 18.988 19.000 0.055 0.000 0.813 84 A HN 0.429 nan 8.150 nan 0.000 0.471 85 G N -1.937 106.848 108.800 -0.024 0.000 2.184 85 G HA2 -0.153 3.753 3.960 -0.091 0.000 0.206 85 G HA3 -0.153 3.753 3.960 -0.091 0.000 0.206 85 G C 0.159 175.035 174.900 -0.040 0.000 0.995 85 G CA -0.054 45.021 45.100 -0.042 0.000 0.651 85 G HN 0.655 nan 8.290 nan 0.000 0.511 86 V N 0.699 120.600 119.914 -0.020 0.000 2.740 86 V HA 0.260 4.325 4.120 -0.091 0.000 0.303 86 V C 1.420 177.505 176.094 -0.015 0.000 1.054 86 V CA 1.170 63.464 62.300 -0.009 0.000 1.106 86 V CB 1.430 33.269 31.823 0.027 0.000 0.957 86 V HN 0.475 nan 8.190 nan 0.000 0.486 87 E N 2.105 122.302 120.200 -0.006 0.000 2.460 87 E HA 0.450 4.746 4.350 -0.091 0.000 0.200 87 E C 0.253 176.883 176.600 0.050 0.000 1.011 87 E CA 0.502 56.902 56.400 -0.000 0.000 0.912 87 E CB 0.893 30.586 29.700 -0.012 0.000 0.953 87 E HN 0.803 nan 8.360 nan 0.000 0.494 88 A N 0.697 123.576 122.820 0.098 0.000 2.594 88 A HA 0.525 4.791 4.320 -0.091 0.000 0.295 88 A C -1.520 176.186 177.584 0.202 0.000 1.071 88 A CA -0.721 51.419 52.037 0.173 0.000 0.685 88 A CB 1.231 20.392 19.000 0.269 0.000 1.285 88 A HN -0.009 nan 8.150 nan 0.000 0.405 89 I N 1.681 122.388 120.570 0.229 0.000 2.359 89 I HA 0.322 4.438 4.170 -0.091 0.000 0.294 89 I C -0.167 176.089 176.117 0.232 0.000 0.987 89 I CA -0.194 61.233 61.300 0.212 0.000 1.225 89 I CB 0.972 39.084 38.000 0.187 0.000 1.366 89 I HN 0.797 nan 8.210 nan 0.000 0.466 93 G N 2.520 111.438 108.800 0.197 0.000 2.422 93 G HA2 -0.088 3.817 3.960 -0.091 0.000 0.218 93 G HA3 -0.088 3.817 3.960 -0.091 0.000 0.218 93 G C 1.018 176.102 174.900 0.306 0.000 1.140 93 G CA 0.769 46.015 45.100 0.243 0.000 0.775 93 G HN 0.789 nan 8.290 nan 0.000 0.545 94 W N 1.192 122.600 121.300 0.179 0.000 2.355 94 W HA -0.117 4.487 4.660 -0.092 0.000 0.309 94 W C 2.930 179.485 176.519 0.061 0.000 1.206 94 W CA 1.651 59.084 57.345 0.146 0.000 1.284 94 W CB 0.106 29.656 29.460 0.150 0.000 1.145 94 W HN 0.242 nan 8.180 nan 0.000 0.502 95 Q N -0.596 119.490 119.800 0.477 0.000 2.124 95 Q HA -0.211 4.075 4.340 -0.091 0.000 0.202 95 Q C 2.081 178.112 176.000 0.052 0.000 0.977 95 Q CA 1.888 57.848 55.803 0.261 0.000 0.850 95 Q CB -0.643 28.184 28.738 0.148 0.000 0.901 95 Q HN 0.225 nan 8.270 nan 0.000 0.429 96 V N 1.070 120.970 119.914 -0.024 0.000 2.343 96 V HA -0.279 3.787 4.120 -0.091 0.000 0.247 96 V C 2.316 178.268 176.094 -0.237 0.000 1.051 96 V CA 1.789 63.974 62.300 -0.192 0.000 1.036 96 V CB -0.950 30.662 31.823 -0.352 0.000 0.654 96 V HN 0.393 nan 8.190 nan 0.000 0.451 97 A N -0.030 122.695 122.820 -0.158 0.000 1.908 97 A HA -0.191 4.075 4.320 -0.091 0.000 0.218 97 A C 2.383 179.973 177.584 0.010 0.000 1.181 97 A CA 2.376 54.450 52.037 0.062 0.000 0.627 97 A CB -0.743 18.341 19.000 0.141 0.000 0.818 97 A HN 0.592 nan 8.150 nan 0.000 0.445 98 A N -2.008 120.746 122.820 -0.110 0.000 1.929 98 A HA 0.076 4.342 4.320 -0.091 0.000 0.216 98 A C 1.549 179.186 177.584 0.088 0.000 1.176 98 A CA 1.996 53.984 52.037 -0.082 0.000 0.628 98 A CB -0.069 18.815 19.000 -0.194 0.000 0.816 98 A HN 0.414 nan 8.150 nan 0.000 0.444 99 D N -3.641 116.802 120.400 0.072 0.000 2.682 99 D HA 0.348 4.933 4.640 -0.091 0.000 0.291 99 D C -0.227 176.112 176.300 0.065 0.000 1.585 99 D CA 0.700 54.790 54.000 0.151 0.000 0.845 99 D CB 0.482 41.486 40.800 0.339 0.000 1.323 99 D HN 0.278 nan 8.370 nan 0.000 0.438 100 A N 1.042 123.856 122.820 -0.010 0.000 3.368 100 A HA 0.381 4.646 4.320 -0.091 0.000 0.211 100 A C -0.468 177.054 177.584 -0.103 0.000 1.004 100 A CA -0.706 51.305 52.037 -0.043 0.000 1.059 100 A CB -0.675 18.297 19.000 -0.045 0.000 1.298 100 A HN 0.194 nan 8.150 nan 0.000 0.613 101 N N -1.467 117.182 118.700 -0.084 0.000 2.457 101 N HA 0.503 5.189 4.740 -0.091 0.000 0.290 101 N C 0.707 176.210 175.510 -0.012 0.000 1.232 101 N CA 0.039 53.030 53.050 -0.097 0.000 0.852 101 N CB 0.736 39.170 38.487 -0.088 0.000 1.313 101 N HN 0.009 nan 8.380 nan 0.000 0.522 102 T N -4.548 110.018 114.554 0.019 0.000 3.160 102 T HA 0.140 4.436 4.350 -0.091 0.000 0.257 102 T C 1.270 176.008 174.700 0.062 0.000 1.147 102 T CA 0.358 62.476 62.100 0.031 0.000 1.064 102 T CB -0.496 68.387 68.868 0.024 0.000 0.949 102 T HN 0.640 nan 8.240 nan 0.000 0.526 103 A N 0.947 123.834 122.820 0.113 0.000 2.251 103 A HA 0.515 4.781 4.320 -0.091 0.000 0.209 103 A C 1.446 179.054 177.584 0.040 0.000 1.187 103 A CA 0.305 52.414 52.037 0.119 0.000 0.823 103 A CB -0.520 18.638 19.000 0.263 0.000 0.846 103 A HN 0.479 nan 8.150 nan 0.000 0.486 104 S N -0.328 115.381 115.700 0.014 0.000 3.641 104 S HA -0.133 4.282 4.470 -0.091 0.000 0.346 104 S C 0.395 174.953 174.600 -0.070 0.000 1.074 104 S CA 0.771 58.959 58.200 -0.021 0.000 1.026 104 S CB -1.824 61.368 63.200 -0.013 0.000 0.908 104 S HN 0.730 nan 8.310 nan 0.000 0.479 108 P HA 0.049 nan 4.420 nan 0.000 0.277 108 P C -0.771 176.414 177.300 -0.192 0.000 1.276 108 P CA -0.080 62.917 63.100 -0.171 0.000 0.788 108 P CB 0.883 32.556 31.700 -0.044 0.000 1.114 109 D N -0.022 120.223 120.400 -0.258 0.000 2.558 109 D HA 0.074 4.659 4.640 -0.091 0.000 0.221 109 D C 0.046 176.313 176.300 -0.054 0.000 1.143 109 D CA 0.342 54.254 54.000 -0.146 0.000 1.010 109 D CB -0.633 40.140 40.800 -0.045 0.000 1.068 109 D HN 0.227 nan 8.370 nan 0.000 0.511 110 Q N 1.273 121.010 119.800 -0.104 0.000 2.074 110 Q HA 0.103 4.389 4.340 -0.091 0.000 0.265 110 Q C -0.291 175.557 176.000 -0.253 0.000 0.855 110 Q CA -0.242 55.477 55.803 -0.141 0.000 1.083 110 Q CB 0.256 28.930 28.738 -0.107 0.000 1.260 110 Q HN 0.309 nan 8.270 nan 0.000 0.427 111 S N -0.039 115.453 115.700 -0.347 0.000 3.682 111 S HA -0.159 4.257 4.470 -0.091 0.000 0.354 111 S C 0.520 174.812 174.600 -0.514 0.000 1.034 111 S CA 0.467 58.297 58.200 -0.617 0.000 1.084 111 S CB -1.055 61.705 63.200 -0.733 0.000 0.903 111 S HN 0.638 nan 8.310 nan 0.000 0.470 112 L N 0.027 120.950 121.223 -0.498 0.000 2.416 112 L HA 0.211 4.497 4.340 -0.091 0.000 0.216 112 L C 1.248 177.823 176.870 -0.492 0.000 1.098 112 L CA 0.231 54.740 54.840 -0.552 0.000 0.840 112 L CB -0.160 41.374 42.059 -0.875 0.000 0.981 112 L HN 0.702 nan 8.230 nan 0.000 0.462 113 Y N -0.646 119.557 120.300 -0.162 0.000 2.298 113 Y HA 0.522 5.018 4.550 -0.089 0.000 0.329 113 Y C -2.459 173.499 175.900 0.097 0.000 1.293 113 Y CA -3.906 54.225 58.100 0.052 0.000 1.388 113 Y CB -1.325 37.240 38.460 0.174 0.000 1.309 113 Y HN -0.207 nan 8.280 nan 0.000 0.544 114 P HA -0.001 nan 4.420 nan 0.000 0.271 114 P C 0.670 177.961 177.300 -0.015 0.000 1.218 114 P CA -0.300 62.856 63.100 0.094 0.000 0.780 114 P CB 1.390 33.139 31.700 0.082 0.000 0.901 115 V N 2.229 121.954 119.914 -0.314 0.000 2.867 115 V HA -0.183 3.882 4.120 -0.091 0.000 0.260 115 V C 1.260 177.143 176.094 -0.351 0.000 1.099 115 V CA 2.319 64.178 62.300 -0.735 0.000 1.122 115 V CB -1.028 30.359 31.823 -0.727 0.000 0.708 115 V HN 0.634 nan 8.190 nan 0.000 0.490 116 D N -1.487 118.819 120.400 -0.156 0.000 2.349 116 D HA -0.042 4.544 4.640 -0.091 0.000 0.224 116 D C 1.872 178.134 176.300 -0.065 0.000 1.029 116 D CA 0.900 54.843 54.000 -0.094 0.000 0.879 116 D CB 0.081 40.846 40.800 -0.057 0.000 0.906 116 D HN 0.444 nan 8.370 nan 0.000 0.528 117 S N -0.046 115.633 115.700 -0.034 0.000 2.345 117 S HA -0.085 4.331 4.470 -0.091 0.000 0.220 117 S C 2.175 176.700 174.600 -0.124 0.000 1.031 117 S CA 0.903 59.057 58.200 -0.077 0.000 0.996 117 S CB -0.219 62.888 63.200 -0.156 0.000 0.882 117 S HN 0.200 nan 8.310 nan 0.000 0.445 118 V N 2.806 122.660 119.914 -0.100 0.000 2.358 118 V HA -0.071 3.995 4.120 -0.091 0.000 0.246 118 V C -0.831 175.205 176.094 -0.097 0.000 1.047 118 V CA 1.570 63.805 62.300 -0.109 0.000 1.035 118 V CB -1.734 30.048 31.823 -0.068 0.000 0.658 118 V HN 0.317 nan 8.190 nan 0.000 0.452 119 P HA -0.172 nan 4.420 nan 0.000 0.216 119 P C 1.699 178.963 177.300 -0.060 0.000 1.150 119 P CA 2.003 65.064 63.100 -0.066 0.000 0.837 119 P CB -0.141 31.523 31.700 -0.059 0.000 0.786 120 A N -0.683 122.098 122.820 -0.064 0.000 1.908 120 A HA -0.167 4.098 4.320 -0.091 0.000 0.218 120 A C 2.252 179.794 177.584 -0.070 0.000 1.181 120 A CA 1.997 53.999 52.037 -0.057 0.000 0.627 120 A CB -1.658 17.309 19.000 -0.054 0.000 0.818 120 A HN 0.075 nan 8.150 nan 0.000 0.445 121 V N -0.594 119.266 119.914 -0.090 0.000 2.591 121 V HA -0.153 3.913 4.120 -0.091 0.000 0.249 121 V C 2.481 178.505 176.094 -0.117 0.000 1.053 121 V CA 1.486 63.724 62.300 -0.104 0.000 1.068 121 V CB -0.650 31.105 31.823 -0.113 0.000 0.689 121 V HN 0.341 nan 8.190 nan 0.000 0.462 122 V N 0.471 120.322 119.914 -0.105 0.000 2.332 122 V HA -0.329 3.737 4.120 -0.091 0.000 0.248 122 V C 2.483 178.520 176.094 -0.094 0.000 1.055 122 V CA 2.515 64.755 62.300 -0.101 0.000 1.038 122 V CB -0.685 31.096 31.823 -0.070 0.000 0.651 122 V HN 0.587 nan 8.190 nan 0.000 0.450 123 K N 0.045 120.409 120.400 -0.059 0.000 2.026 123 K HA -0.211 4.054 4.320 -0.091 0.000 0.208 123 K C 2.404 178.960 176.600 -0.073 0.000 1.048 123 K CA 1.582 57.852 56.287 -0.029 0.000 0.929 123 K CB -0.156 32.341 32.500 -0.005 0.000 0.713 123 K HN 0.358 nan 8.250 nan 0.000 0.439 124 R N 0.392 120.834 120.500 -0.097 0.000 2.083 124 R HA -0.135 4.151 4.340 -0.091 0.000 0.237 124 R C 2.419 178.589 176.300 -0.217 0.000 1.137 124 R CA 1.918 57.943 56.100 -0.124 0.000 0.951 124 R CB -0.448 29.784 30.300 -0.112 0.000 0.851 124 R HN 0.292 nan 8.270 nan 0.000 0.434 125 I N 1.054 121.452 120.570 -0.287 0.000 2.179 125 I HA -0.286 3.830 4.170 -0.091 0.000 0.242 125 I C 1.907 177.594 176.117 -0.716 0.000 1.088 125 I CA 1.117 62.096 61.300 -0.535 0.000 1.357 125 I CB -0.385 37.313 38.000 -0.503 0.000 1.051 125 I HN 0.178 nan 8.210 nan 0.000 0.409 126 N N 1.041 119.480 118.700 -0.434 0.000 2.223 126 N HA -0.160 4.525 4.740 -0.091 0.000 0.185 126 N C 1.531 176.887 175.510 -0.257 0.000 1.016 126 N CA 1.138 53.961 53.050 -0.380 0.000 0.863 126 N CB -0.488 37.750 38.487 -0.415 0.000 0.983 126 N HN 0.371 nan 8.380 nan 0.000 0.429 127 N N 0.357 118.963 118.700 -0.157 0.000 2.216 127 N HA -0.003 4.683 4.740 -0.091 0.000 0.183 127 N C 1.691 177.129 175.510 -0.120 0.000 1.017 127 N CA 0.576 53.591 53.050 -0.058 0.000 0.861 127 N CB -0.291 38.186 38.487 -0.016 0.000 0.986 127 N HN 0.097 nan 8.380 nan 0.000 0.428 128 S N 0.565 116.132 115.700 -0.222 0.000 2.356 128 S HA 0.007 4.423 4.470 -0.091 0.000 0.223 128 S C 1.872 176.350 174.600 -0.203 0.000 1.032 128 S CA 0.734 58.797 58.200 -0.228 0.000 1.005 128 S CB -0.441 62.589 63.200 -0.283 0.000 0.867 128 S HN 0.339 nan 8.310 nan 0.000 0.449 129 F N 1.437 121.188 119.950 -0.332 0.000 2.095 129 F HA -0.177 4.296 4.527 -0.091 0.000 0.298 129 F C 2.835 178.230 175.800 -0.675 0.000 1.104 129 F CA 1.111 58.778 58.000 -0.555 0.000 1.232 129 F CB -0.209 38.428 39.000 -0.604 0.000 0.987 129 F HN 0.133 nan 8.300 nan 0.000 0.475 130 R N 0.723 121.138 120.500 -0.141 0.000 2.073 130 R HA -0.215 4.071 4.340 -0.091 0.000 0.234 130 R C 2.325 178.545 176.300 -0.133 0.000 1.134 130 R CA 1.638 57.766 56.100 0.047 0.000 0.952 130 R CB -0.232 30.228 30.300 0.267 0.000 0.850 130 R HN 0.028 nan 8.270 nan 0.000 0.433 131 R N 0.391 120.777 120.500 -0.189 0.000 2.075 131 R HA -0.019 4.267 4.340 -0.091 0.000 0.232 131 R C 2.007 178.086 176.300 -0.368 0.000 1.126 131 R CA 1.806 57.739 56.100 -0.278 0.000 0.963 131 R CB -0.606 29.589 30.300 -0.175 0.000 0.858 131 R HN 0.342 nan 8.270 nan 0.000 0.435 132 A N 0.176 122.713 122.820 -0.471 0.000 1.902 132 A HA -0.220 4.046 4.320 -0.091 0.000 0.217 132 A C 1.967 179.142 177.584 -0.683 0.000 1.181 132 A CA 2.032 53.611 52.037 -0.765 0.000 0.623 132 A CB -0.910 17.246 19.000 -1.407 0.000 0.818 132 A HN 0.580 nan 8.150 nan 0.000 0.443 133 D N -1.082 119.008 120.400 -0.516 0.000 2.117 133 D HA -0.175 4.410 4.640 -0.091 0.000 0.198 133 D C 2.084 178.388 176.300 0.006 0.000 0.982 133 D CA 1.561 55.496 54.000 -0.108 0.000 0.828 133 D CB -0.147 40.611 40.800 -0.069 0.000 0.967 133 D HN 0.591 nan 8.370 nan 0.000 0.464 134 Q N -0.244 119.473 119.800 -0.139 0.000 2.096 134 Q HA -0.127 4.158 4.340 -0.091 0.000 0.204 134 Q C 2.397 178.371 176.000 -0.042 0.000 0.982 134 Q CA 1.278 56.978 55.803 -0.171 0.000 0.850 134 Q CB -0.077 28.266 28.738 -0.659 0.000 0.901 134 Q HN 0.459 nan 8.270 nan 0.000 0.422 135 I N 0.395 120.884 120.570 -0.135 0.000 2.163 135 I HA -0.349 3.766 4.170 -0.091 0.000 0.243 135 I C 2.668 178.862 176.117 0.127 0.000 1.085 135 I CA 1.443 62.758 61.300 0.026 0.000 1.347 135 I CB -0.307 37.671 38.000 -0.036 0.000 1.044 135 I HN 0.308 nan 8.210 nan 0.000 0.408 136 Q N 0.505 120.388 119.800 0.138 0.000 2.050 136 Q HA -0.270 4.016 4.340 -0.091 0.000 0.202 136 Q C 2.282 178.445 176.000 0.272 0.000 0.980 136 Q CA 2.019 57.953 55.803 0.218 0.000 0.840 136 Q CB -0.346 28.567 28.738 0.291 0.000 0.898 136 Q HN 0.647 nan 8.270 nan 0.000 0.424 137 W N 1.139 122.510 121.300 0.117 0.000 2.358 137 W HA -0.174 4.432 4.660 -0.090 0.000 0.303 137 W C 2.217 178.802 176.519 0.109 0.000 1.208 137 W CA 1.995 59.414 57.345 0.124 0.000 1.274 137 W CB -0.439 29.095 29.460 0.125 0.000 1.138 137 W HN 0.378 nan 8.180 nan 0.000 0.515 138 S N 0.057 115.955 115.700 0.329 0.000 2.442 138 S HA -0.204 4.211 4.470 -0.091 0.000 0.236 138 S C 1.081 175.725 174.600 0.074 0.000 1.007 138 S CA 1.460 59.787 58.200 0.212 0.000 0.965 138 S CB -0.924 62.450 63.200 0.291 0.000 0.773 138 S HN 0.442 nan 8.310 nan 0.000 0.504 139 N N 1.619 120.362 118.700 0.072 0.000 2.230 139 N HA 0.236 4.922 4.740 -0.091 0.000 0.202 139 N C -0.648 174.855 175.510 -0.012 0.000 1.119 139 N CA -0.008 53.062 53.050 0.033 0.000 0.851 139 N CB 0.099 38.622 38.487 0.061 0.000 0.990 139 N HN 0.262 nan 8.380 nan 0.000 0.497 140 N N 0.662 119.314 118.700 -0.079 0.000 2.747 140 N HA -0.189 4.497 4.740 -0.091 0.000 0.249 140 N C -0.873 174.607 175.510 -0.051 0.000 1.107 140 N CA 0.763 53.725 53.050 -0.146 0.000 0.707 140 N CB -1.386 37.018 38.487 -0.139 0.000 1.054 140 N HN 0.396 nan 8.380 nan 0.000 0.555 141 I N 1.338 121.935 120.570 0.045 0.000 2.337 141 I HA 0.101 4.217 4.170 -0.091 0.000 0.291 141 I C 0.824 177.058 176.117 0.196 0.000 1.046 141 I CA 0.098 61.469 61.300 0.118 0.000 1.324 141 I CB 0.634 38.735 38.000 0.168 0.000 1.409 141 I HN -0.050 nan 8.210 nan 0.000 0.494 142 E N 7.596 127.833 120.200 0.062 0.000 2.222 142 E HA 0.416 4.712 4.350 -0.091 0.000 0.267 142 E C -2.439 173.862 176.600 -0.498 0.000 0.963 142 E CA -2.178 54.160 56.400 -0.103 0.000 0.837 142 E CB 1.093 30.723 29.700 -0.117 0.000 1.183 142 E HN 0.259 nan 8.360 nan 0.000 0.403 143 P HA -0.038 nan 4.420 nan 0.000 0.264 143 P C 0.543 177.541 177.300 -0.504 0.000 1.183 143 P CA 1.074 63.404 63.100 -1.284 0.000 0.763 143 P CB 0.371 31.637 31.700 -0.724 0.000 0.807 144 G N 1.490 110.099 108.800 -0.319 0.000 2.217 144 G HA2 -0.228 3.677 3.960 -0.091 0.000 0.246 144 G HA3 -0.228 3.677 3.960 -0.091 0.000 0.246 144 G C 0.422 175.280 174.900 -0.069 0.000 0.990 144 G CA 0.033 45.056 45.100 -0.128 0.000 0.627 144 G HN 0.586 nan 8.290 nan 0.000 0.522 145 S N 0.240 115.899 115.700 -0.068 0.000 2.632 145 S HA 0.527 4.943 4.470 -0.091 0.000 0.271 145 S C 0.384 175.017 174.600 0.054 0.000 1.260 145 S CA -0.398 57.800 58.200 -0.003 0.000 1.010 145 S CB 1.640 64.840 63.200 0.000 0.000 0.965 145 S HN 0.540 nan 8.310 nan 0.000 0.534 146 K N 0.534 120.960 120.400 0.042 0.000 2.451 146 K HA 0.312 4.578 4.320 -0.091 0.000 0.280 146 K C 1.162 177.804 176.600 0.070 0.000 1.020 146 K CA 0.974 57.291 56.287 0.050 0.000 1.008 146 K CB -0.191 32.328 32.500 0.033 0.000 0.917 146 K HN 0.861 nan 8.250 nan 0.000 0.478 147 G N 2.839 111.680 108.800 0.069 0.000 2.195 147 G HA2 -0.321 3.584 3.960 -0.091 0.000 0.246 147 G HA3 -0.321 3.584 3.960 -0.091 0.000 0.246 147 G C -0.312 174.624 174.900 0.060 0.000 0.984 147 G CA 0.304 45.440 45.100 0.060 0.000 0.633 147 G HN 0.705 nan 8.290 nan 0.000 0.525 148 Y N 2.469 122.751 120.300 -0.030 0.000 2.511 148 Y HA 0.509 5.004 4.550 -0.091 0.000 0.332 148 Y C 0.272 176.080 175.900 -0.153 0.000 1.177 148 Y CA 1.054 59.118 58.100 -0.060 0.000 1.422 148 Y CB 1.001 39.438 38.460 -0.037 0.000 1.271 148 Y HN 0.093 nan 8.280 nan 0.000 0.550 149 T N 6.278 120.150 114.554 -1.138 0.000 2.848 149 T HA 0.092 4.387 4.350 -0.091 0.000 0.285 149 T C -1.389 172.396 174.700 -1.525 0.000 0.995 149 T CA -0.805 60.587 62.100 -1.180 0.000 0.970 149 T CB 0.834 68.922 68.868 -1.301 0.000 0.976 149 T HN 0.515 nan 8.240 nan 0.000 0.441 150 D N 1.939 121.843 120.400 -0.828 0.000 2.402 150 D HA 0.126 4.712 4.640 -0.091 0.000 0.235 150 D C 0.292 176.293 176.300 -0.499 0.000 1.226 150 D CA -0.107 53.632 54.000 -0.435 0.000 0.918 150 D CB 0.265 41.045 40.800 -0.033 0.000 1.043 150 D HN 0.565 nan 8.370 nan 0.000 0.506 151 Y N 1.985 121.994 120.300 -0.485 0.000 2.373 151 Y HA -0.015 4.481 4.550 -0.091 0.000 0.293 151 Y C 1.112 176.295 175.900 -1.194 0.000 1.129 151 Y CA 0.311 57.950 58.100 -0.767 0.000 1.226 151 Y CB 0.026 38.041 38.460 -0.740 0.000 1.000 151 Y HN 0.332 nan 8.280 nan 0.000 0.549 152 F N 1.784 121.487 119.950 -0.413 0.000 2.661 152 F HA 0.135 4.608 4.527 -0.091 0.000 0.356 152 F C -0.004 175.591 175.800 -0.343 0.000 1.244 152 F CA -0.442 57.316 58.000 -0.404 0.000 1.290 152 F CB -0.586 38.356 39.000 -0.096 0.000 1.677 152 F HN -0.161 nan 8.300 nan 0.000 0.649 153 L N 3.506 124.443 121.223 -0.477 0.000 2.453 153 L HA 0.184 4.469 4.340 -0.091 0.000 0.272 153 L C -2.015 174.934 176.870 0.131 0.000 1.182 153 L CA -2.061 52.712 54.840 -0.112 0.000 0.858 153 L CB 0.036 42.044 42.059 -0.085 0.000 1.120 153 L HN 0.134 nan 8.230 nan 0.000 0.474 154 P HA 0.144 nan 4.420 nan 0.000 0.268 154 P C -0.682 176.719 177.300 0.168 0.000 1.205 154 P CA 0.243 63.434 63.100 0.151 0.000 0.771 154 P CB 0.503 32.280 31.700 0.128 0.000 0.858 155 I N 2.532 123.185 120.570 0.139 0.000 2.378 155 I HA 0.252 4.368 4.170 -0.091 0.000 0.291 155 I C -0.270 175.865 176.117 0.030 0.000 0.992 155 I CA -0.917 60.440 61.300 0.096 0.000 1.154 155 I CB 1.707 39.742 38.000 0.059 0.000 1.315 155 I HN -0.040 nan 8.210 nan 0.000 0.448 156 V N 5.927 125.848 119.914 0.012 0.000 2.370 156 V HA 0.688 4.754 4.120 -0.091 0.000 0.279 156 V C 0.285 176.281 176.094 -0.164 0.000 1.029 156 V CA -0.378 61.885 62.300 -0.062 0.000 0.870 156 V CB 1.310 33.059 31.823 -0.124 0.000 0.984 156 V HN 0.833 nan 8.190 nan 0.000 0.451 157 A N 3.359 126.059 122.820 -0.199 0.000 2.350 157 A HA 0.652 4.918 4.320 -0.091 0.000 0.324 157 A C -0.597 176.679 177.584 -0.513 0.000 1.118 157 A CA -0.600 51.246 52.037 -0.318 0.000 0.783 157 A CB 1.247 20.119 19.000 -0.213 0.000 1.236 157 A HN 0.723 nan 8.150 nan 0.000 0.457 158 D N 2.290 122.349 120.400 -0.568 0.000 2.336 158 D HA 0.428 5.014 4.640 -0.091 0.000 0.249 158 D C 0.737 176.806 176.300 -0.384 0.000 1.213 158 D CA 0.502 54.075 54.000 -0.713 0.000 0.870 158 D CB 1.225 41.934 40.800 -0.153 0.000 1.076 158 D HN 0.480 nan 8.370 nan 0.000 0.483 159 A N 4.312 126.811 122.820 -0.535 0.000 2.379 159 A HA 0.151 4.417 4.320 -0.091 0.000 0.236 159 A C 1.058 178.511 177.584 -0.218 0.000 1.272 159 A CA 0.095 51.864 52.037 -0.446 0.000 0.886 159 A CB -0.239 18.086 19.000 -1.126 0.000 0.962 159 A HN 0.772 nan 8.150 nan 0.000 0.504 160 E N -1.459 118.681 120.200 -0.099 0.000 3.304 160 E HA -0.353 3.943 4.350 -0.091 0.000 0.365 160 E C 0.917 177.496 176.600 -0.035 0.000 1.512 160 E CA 1.138 57.509 56.400 -0.048 0.000 1.642 160 E CB -1.406 28.175 29.700 -0.198 0.000 1.738 160 E HN 0.898 nan 8.360 nan 0.000 0.483 161 A N 0.815 123.596 122.820 -0.064 0.000 2.574 161 A HA 0.531 4.797 4.320 -0.091 0.000 0.283 161 A C 1.188 178.898 177.584 0.211 0.000 1.270 161 A CA 1.271 53.361 52.037 0.088 0.000 0.945 161 A CB 0.445 19.436 19.000 -0.015 0.000 1.127 161 A HN 1.217 nan 8.150 nan 0.000 0.522 162 G N -1.496 107.482 108.800 0.296 0.000 2.157 162 G HA2 -0.231 3.675 3.960 -0.091 0.000 0.248 162 G HA3 -0.231 3.675 3.960 -0.091 0.000 0.248 162 G C 0.352 175.519 174.900 0.446 0.000 0.979 162 G CA -0.142 45.255 45.100 0.495 0.000 0.650 162 G HN 1.010 nan 8.290 nan 0.000 0.529 163 F N -1.407 118.564 119.950 0.034 0.000 3.039 163 F HA 0.056 4.531 4.527 -0.088 0.000 0.287 163 F C 1.720 177.522 175.800 0.003 0.000 0.956 163 F CA 2.236 60.227 58.000 -0.015 0.000 0.971 163 F CB -1.367 37.613 39.000 -0.033 0.000 0.943 163 F HN 1.801 nan 8.300 nan 0.000 0.766 164 G N -1.176 107.684 108.800 0.100 0.000 2.113 164 G HA2 0.426 4.331 3.960 -0.091 0.000 0.082 164 G HA3 0.426 4.331 3.960 -0.091 0.000 0.082 164 G C 0.287 175.218 174.900 0.052 0.000 1.155 164 G CA -0.106 45.035 45.100 0.068 0.000 1.241 164 G HN 0.976 nan 8.290 nan 0.000 0.453 165 G N -0.909 107.923 108.800 0.053 0.000 2.642 165 G HA2 0.649 4.555 3.960 -0.091 0.000 0.291 165 G HA3 0.649 4.555 3.960 -0.091 0.000 0.291 165 G C 1.554 176.473 174.900 0.033 0.000 1.345 165 G CA 1.289 46.406 45.100 0.028 0.000 1.043 165 G HN 1.774 nan 8.290 nan 0.000 0.528 166 V N -1.444 118.470 119.914 -0.000 0.000 2.469 166 V HA -0.113 3.953 4.120 -0.091 0.000 0.251 166 V C 2.514 178.627 176.094 0.031 0.000 1.064 166 V CA 1.620 63.913 62.300 -0.012 0.000 1.066 166 V CB -0.936 30.855 31.823 -0.054 0.000 0.667 166 V HN 0.506 nan 8.190 nan 0.000 0.461 167 L N 0.581 121.818 121.223 0.024 0.000 2.156 167 L HA -0.064 4.222 4.340 -0.091 0.000 0.208 167 L C 2.547 179.511 176.870 0.157 0.000 1.095 167 L CA 2.019 56.897 54.840 0.063 0.000 0.770 167 L CB -0.845 41.218 42.059 0.006 0.000 0.914 167 L HN 0.380 nan 8.230 nan 0.000 0.439 168 N N 0.546 119.321 118.700 0.126 0.000 2.120 168 N HA -0.159 4.526 4.740 -0.091 0.000 0.188 168 N C 1.949 177.581 175.510 0.204 0.000 1.024 168 N CA 1.393 54.535 53.050 0.153 0.000 0.852 168 N CB -0.256 38.325 38.487 0.156 0.000 1.003 168 N HN 0.294 nan 8.380 nan 0.000 0.424 169 A N 0.483 123.429 122.820 0.209 0.000 1.902 169 A HA -0.134 4.131 4.320 -0.091 0.000 0.217 169 A C 2.021 179.739 177.584 0.222 0.000 1.181 169 A CA 1.008 53.197 52.037 0.253 0.000 0.623 169 A CB -1.012 18.021 19.000 0.054 0.000 0.818 169 A HN 0.359 nan 8.150 nan 0.000 0.443 170 F N 0.977 120.937 119.950 0.018 0.000 2.065 170 F HA -0.208 4.264 4.527 -0.091 0.000 0.298 170 F C 2.324 178.147 175.800 0.038 0.000 1.112 170 F CA 2.314 60.316 58.000 0.003 0.000 1.212 170 F CB -0.072 38.911 39.000 -0.028 0.000 0.975 170 F HN 0.218 nan 8.300 nan 0.000 0.476 171 E N 0.535 120.829 120.200 0.156 0.000 2.072 171 E HA -0.136 4.160 4.350 -0.091 0.000 0.191 171 E C 1.220 177.811 176.600 -0.014 0.000 0.985 171 E CA 0.467 56.884 56.400 0.028 0.000 0.801 171 E CB -0.845 28.913 29.700 0.098 0.000 0.750 171 E HN 0.298 nan 8.360 nan 0.000 0.452 178 E N 2.107 122.307 120.200 0.000 0.000 2.153 178 E HA -0.123 4.173 4.350 -0.091 0.000 0.194 178 E C 2.077 178.696 176.600 0.032 0.000 0.988 178 E CA 1.501 57.903 56.400 0.003 0.000 0.811 178 E CB -0.035 29.655 29.700 -0.017 0.000 0.746 178 E HN 0.553 nan 8.360 nan 0.000 0.466 179 A N 0.129 122.968 122.820 0.032 0.000 2.119 179 A HA 0.125 4.391 4.320 -0.091 0.000 0.217 179 A C 1.782 179.432 177.584 0.110 0.000 1.153 179 A CA 1.127 53.195 52.037 0.052 0.000 0.692 179 A CB -0.230 18.775 19.000 0.009 0.000 0.799 179 A HN 0.361 nan 8.150 nan 0.000 0.458 180 G N -2.441 106.428 108.800 0.115 0.000 2.141 180 G HA2 0.220 4.125 3.960 -0.091 0.000 0.164 180 G HA3 0.220 4.125 3.960 -0.091 0.000 0.164 180 G C 0.263 175.230 174.900 0.112 0.000 1.009 180 G CA 0.092 45.297 45.100 0.176 0.000 0.677 180 G HN 1.448 nan 8.290 nan 0.000 0.508 181 A N -0.044 122.814 122.820 0.063 0.000 2.462 181 A HA 0.790 5.056 4.320 -0.091 0.000 0.243 181 A C 1.546 179.170 177.584 0.067 0.000 1.076 181 A CA 1.051 53.114 52.037 0.042 0.000 0.773 181 A CB 0.749 19.751 19.000 0.003 0.000 1.010 181 A HN 1.737 nan 8.150 nan 0.000 0.493 182 A N 1.891 124.753 122.820 0.069 0.000 2.044 182 A HA 0.520 4.786 4.320 -0.091 0.000 0.213 182 A C 1.089 178.715 177.584 0.071 0.000 1.169 182 A CA 1.139 53.225 52.037 0.082 0.000 0.724 182 A CB -0.161 18.895 19.000 0.094 0.000 0.840 182 A HN 1.855 nan 8.150 nan 0.000 0.463 183 G N -1.749 107.074 108.800 0.038 0.000 2.718 183 G HA2 0.523 4.428 3.960 -0.091 0.000 0.295 183 G HA3 0.523 4.428 3.960 -0.091 0.000 0.295 183 G C -1.736 173.173 174.900 0.015 0.000 1.421 183 G CA -0.285 44.836 45.100 0.035 0.000 0.902 183 G HN 0.416 nan 8.290 nan 0.000 0.501 184 V N 1.191 121.144 119.914 0.066 0.000 2.808 184 V HA 0.593 4.659 4.120 -0.091 0.000 0.308 184 V C -0.869 175.304 176.094 0.132 0.000 1.099 184 V CA -1.016 61.292 62.300 0.013 0.000 0.920 184 V CB 2.030 33.881 31.823 0.047 0.000 1.014 184 V HN 1.202 nan 8.190 nan 0.000 0.425 185 H N 1.768 120.861 119.070 0.038 0.000 2.492 185 H HA 0.843 5.345 4.556 -0.091 0.000 0.345 185 H C -1.782 173.512 175.328 -0.055 0.000 1.136 185 H CA -1.143 55.000 56.048 0.158 0.000 1.202 185 H CB 1.444 31.416 29.762 0.352 0.000 1.524 185 H HN 0.358 nan 8.280 nan 0.000 0.506 186 F N 0.767 120.893 119.950 0.293 0.000 2.563 186 F HA 0.344 4.816 4.527 -0.092 0.000 0.316 186 F C 0.069 175.924 175.800 0.091 0.000 1.076 186 F CA -0.831 57.261 58.000 0.153 0.000 0.921 186 F CB 2.248 41.279 39.000 0.051 0.000 1.209 186 F HN 0.829 nan 8.300 nan 0.000 0.462 187 E N 0.141 120.458 120.200 0.194 0.000 2.320 187 E HA 0.375 4.670 4.350 -0.091 0.000 0.264 187 E C -1.168 175.430 176.600 -0.004 0.000 0.923 187 E CA -0.767 55.656 56.400 0.037 0.000 0.796 187 E CB 1.985 31.665 29.700 -0.034 0.000 1.262 187 E HN 0.570 nan 8.360 nan 0.000 0.428 188 D N 0.059 120.441 120.400 -0.029 0.000 2.388 188 D HA -0.002 4.584 4.640 -0.091 0.000 0.221 188 D C 0.056 176.337 176.300 -0.032 0.000 1.133 188 D CA -0.182 53.807 54.000 -0.018 0.000 0.831 188 D CB -0.030 40.820 40.800 0.084 0.000 0.962 188 D HN 0.503 nan 8.370 nan 0.000 0.502 189 Q N -0.330 119.436 119.800 -0.058 0.000 2.193 189 Q HA 0.487 4.772 4.340 -0.091 0.000 0.246 189 Q C -0.903 175.041 176.000 -0.093 0.000 0.959 189 Q CA -1.254 54.500 55.803 -0.082 0.000 0.904 189 Q CB 1.785 30.470 28.738 -0.088 0.000 1.238 189 Q HN 0.081 nan 8.270 nan 0.000 0.469 190 L N 2.049 123.201 121.223 -0.118 0.000 2.313 190 L HA 0.507 4.793 4.340 -0.091 0.000 0.273 190 L C 0.441 177.238 176.870 -0.122 0.000 1.028 190 L CA -0.010 54.757 54.840 -0.122 0.000 0.871 190 L CB 0.668 42.649 42.059 -0.130 0.000 1.242 190 L HN 0.942 nan 8.230 nan 0.000 0.434 191 A N 4.211 126.952 122.820 -0.132 0.000 1.978 191 A HA -0.123 4.143 4.320 -0.091 0.000 0.220 191 A C 2.198 179.719 177.584 -0.105 0.000 1.170 191 A CA 1.697 53.660 52.037 -0.123 0.000 0.636 191 A CB -0.555 18.343 19.000 -0.169 0.000 0.810 191 A HN 0.933 nan 8.150 nan 0.000 0.448 192 A N -0.352 122.403 122.820 -0.109 0.000 2.024 192 A HA 0.032 4.297 4.320 -0.091 0.000 0.220 192 A C 1.836 179.409 177.584 -0.018 0.000 1.164 192 A CA 1.945 53.938 52.037 -0.073 0.000 0.643 192 A CB -0.740 18.221 19.000 -0.064 0.000 0.806 192 A HN 1.264 nan 8.150 nan 0.000 0.451 193 V N -3.404 116.505 119.914 -0.007 0.000 3.176 193 V HA 0.296 4.362 4.120 -0.091 0.000 0.332 193 V C 0.446 176.580 176.094 0.066 0.000 1.414 193 V CA -0.210 62.138 62.300 0.080 0.000 1.133 193 V CB -0.842 31.089 31.823 0.179 0.000 1.088 193 V HN 0.371 nan 8.190 nan 0.000 0.473 194 K N 2.653 123.054 120.400 0.002 0.000 2.473 194 K HA -0.047 4.219 4.320 -0.091 0.000 0.277 194 K C 0.273 176.899 176.600 0.044 0.000 1.052 194 K CA 0.283 56.572 56.287 0.002 0.000 1.114 194 K CB 0.288 32.780 32.500 -0.012 0.000 0.869 194 K HN 0.567 nan 8.250 nan 0.000 0.481 195 K N 5.247 125.682 120.400 0.057 0.000 2.297 195 K HA 0.077 4.343 4.320 -0.091 0.000 0.286 195 K C -0.277 176.347 176.600 0.039 0.000 1.053 195 K CA -0.859 55.471 56.287 0.072 0.000 0.940 195 K CB 0.223 32.779 32.500 0.093 0.000 1.019 195 K HN 0.737 nan 8.250 nan 0.000 0.475 196 C N 2.174 121.495 119.300 0.036 0.000 2.520 196 C HA 0.919 5.324 4.460 -0.091 0.000 0.376 196 C C 0.790 175.796 174.990 0.027 0.000 1.268 196 C CA 0.135 59.172 59.018 0.032 0.000 2.414 196 C CB -0.419 27.340 27.740 0.033 0.000 2.521 196 C HN 1.057 nan 8.230 nan 0.000 0.618 197 G N 1.028 109.853 108.800 0.042 0.000 2.525 197 G HA2 0.196 4.101 3.960 -0.091 0.000 0.685 197 G HA3 0.196 4.101 3.960 -0.091 0.000 0.685 197 G C -0.502 174.435 174.900 0.061 0.000 1.290 197 G CA -0.124 45.013 45.100 0.062 0.000 0.915 197 G HN 1.764 nan 8.290 nan 0.000 0.548 201 G N -1.205 107.598 108.800 0.005 0.000 2.315 201 G HA2 0.353 4.259 3.960 -0.091 0.000 0.296 201 G HA3 0.353 4.259 3.960 -0.091 0.000 0.296 201 G C -0.926 173.967 174.900 -0.012 0.000 1.289 201 G CA -0.303 44.796 45.100 -0.001 0.000 0.996 201 G HN 0.668 nan 8.290 nan 0.000 0.487 202 K N -0.717 119.666 120.400 -0.029 0.000 2.258 202 K HA 0.512 4.777 4.320 -0.091 0.000 0.264 202 K C -0.280 176.272 176.600 -0.080 0.000 1.007 202 K CA -0.243 56.012 56.287 -0.053 0.000 0.941 202 K CB 1.438 33.902 32.500 -0.059 0.000 0.966 202 K HN 0.384 nan 8.250 nan 0.000 0.480 203 V N 4.193 124.031 119.914 -0.127 0.000 2.487 203 V HA 0.282 4.347 4.120 -0.091 0.000 0.298 203 V C -0.125 175.861 176.094 -0.181 0.000 1.028 203 V CA -0.902 61.274 62.300 -0.206 0.000 0.860 203 V CB 1.263 32.839 31.823 -0.412 0.000 0.991 203 V HN 0.579 nan 8.190 nan 0.000 0.427 204 L N 4.675 125.814 121.223 -0.140 0.000 2.418 204 L HA 0.598 4.884 4.340 -0.091 0.000 0.265 204 L C 0.287 177.100 176.870 -0.095 0.000 1.143 204 L CA -0.605 54.179 54.840 -0.092 0.000 0.809 204 L CB 1.501 43.529 42.059 -0.053 0.000 1.124 204 L HN 0.630 nan 8.230 nan 0.000 0.456 205 V N -0.406 119.476 119.914 -0.055 0.000 2.973 205 V HA 0.539 4.605 4.120 -0.091 0.000 0.314 205 V C -2.447 173.651 176.094 0.007 0.000 1.066 205 V CA -2.452 59.827 62.300 -0.036 0.000 1.021 205 V CB 0.727 32.529 31.823 -0.035 0.000 1.076 205 V HN 0.529 nan 8.190 nan 0.000 0.462 206 P HA 0.158 nan 4.420 nan 0.000 0.267 206 P C 0.942 178.284 177.300 0.070 0.000 1.200 206 P CA 0.321 63.444 63.100 0.038 0.000 0.772 206 P CB 0.323 32.035 31.700 0.020 0.000 0.855 207 T N 0.766 115.394 114.554 0.124 0.000 2.699 207 T HA -0.251 4.045 4.350 -0.091 0.000 0.268 207 T C 1.675 176.422 174.700 0.078 0.000 1.036 207 T CA 1.595 63.797 62.100 0.171 0.000 1.147 207 T CB -0.476 68.502 68.868 0.183 0.000 0.862 207 T HN 0.565 nan 8.240 nan 0.000 0.446 208 Q N 0.530 120.341 119.800 0.019 0.000 2.096 208 Q HA -0.200 4.085 4.340 -0.091 0.000 0.204 208 Q C 2.339 178.302 176.000 -0.063 0.000 0.982 208 Q CA 1.772 57.551 55.803 -0.039 0.000 0.850 208 Q CB -0.096 28.628 28.738 -0.023 0.000 0.901 208 Q HN 0.666 nan 8.270 nan 0.000 0.422 209 E N -0.598 119.581 120.200 -0.036 0.000 2.047 209 E HA -0.202 4.093 4.350 -0.091 0.000 0.191 209 E C 1.828 178.371 176.600 -0.095 0.000 0.987 209 E CA 0.976 57.343 56.400 -0.056 0.000 0.799 209 E CB -0.165 29.516 29.700 -0.032 0.000 0.752 209 E HN 0.457 nan 8.360 nan 0.000 0.449 210 A N 1.144 123.913 122.820 -0.084 0.000 1.902 210 A HA -0.165 4.101 4.320 -0.091 0.000 0.217 210 A C 2.169 179.566 177.584 -0.312 0.000 1.181 210 A CA 1.305 53.226 52.037 -0.193 0.000 0.623 210 A CB -0.638 18.247 19.000 -0.191 0.000 0.818 210 A HN 0.347 nan 8.150 nan 0.000 0.443 211 I N -0.487 119.931 120.570 -0.252 0.000 2.208 211 I HA -0.285 3.830 4.170 -0.091 0.000 0.245 211 I C 2.611 178.494 176.117 -0.390 0.000 1.097 211 I CA 1.205 62.264 61.300 -0.402 0.000 1.363 211 I CB -0.315 37.399 38.000 -0.477 0.000 1.051 211 I HN 0.319 nan 8.210 nan 0.000 0.413 212 Q N 0.747 120.390 119.800 -0.262 0.000 2.170 212 Q HA -0.174 4.111 4.340 -0.091 0.000 0.203 212 Q C 2.142 178.027 176.000 -0.192 0.000 0.976 212 Q CA 1.228 56.914 55.803 -0.195 0.000 0.858 212 Q CB -0.334 28.327 28.738 -0.129 0.000 0.907 212 Q HN 0.449 nan 8.270 nan 0.000 0.433 213 K N 0.529 120.797 120.400 -0.221 0.000 2.057 213 K HA -0.035 4.231 4.320 -0.091 0.000 0.207 213 K C 2.276 178.629 176.600 -0.413 0.000 1.049 213 K CA 0.655 56.771 56.287 -0.286 0.000 0.931 213 K CB -0.303 32.047 32.500 -0.250 0.000 0.714 213 K HN 0.253 nan 8.250 nan 0.000 0.440 214 L N 0.645 121.660 121.223 -0.346 0.000 2.083 214 L HA -0.161 4.125 4.340 -0.091 0.000 0.209 214 L C 2.444 179.232 176.870 -0.138 0.000 1.083 214 L CA 0.721 55.405 54.840 -0.260 0.000 0.752 214 L CB -0.584 41.376 42.059 -0.165 0.000 0.899 214 L HN -0.117 nan 8.230 nan 0.000 0.433 215 V N 0.177 120.017 119.914 -0.122 0.000 2.343 215 V HA -0.286 3.780 4.120 -0.091 0.000 0.247 215 V C 2.797 178.918 176.094 0.046 0.000 1.051 215 V CA 1.795 64.111 62.300 0.027 0.000 1.036 215 V CB -0.893 30.939 31.823 0.015 0.000 0.654 215 V HN 0.478 nan 8.190 nan 0.000 0.451 216 A N 0.035 122.826 122.820 -0.049 0.000 1.908 216 A HA -0.157 4.108 4.320 -0.091 0.000 0.218 216 A C 2.417 180.028 177.584 0.045 0.000 1.181 216 A CA 2.275 54.318 52.037 0.009 0.000 0.627 216 A CB -0.780 18.201 19.000 -0.032 0.000 0.818 216 A HN 0.576 nan 8.150 nan 0.000 0.445 217 A N -0.498 122.237 122.820 -0.141 0.000 1.898 217 A HA -0.098 4.167 4.320 -0.091 0.000 0.216 217 A C 2.186 179.785 177.584 0.024 0.000 1.181 217 A CA 1.976 53.941 52.037 -0.120 0.000 0.620 217 A CB -0.422 18.367 19.000 -0.352 0.000 0.819 217 A HN 0.455 nan 8.150 nan 0.000 0.442 218 R N -0.526 120.007 120.500 0.055 0.000 2.096 218 R HA -0.088 4.197 4.340 -0.091 0.000 0.235 218 R C 1.883 178.264 176.300 0.135 0.000 1.127 218 R CA 1.548 57.714 56.100 0.111 0.000 0.968 218 R CB -0.807 29.562 30.300 0.116 0.000 0.861 218 R HN 0.426 nan 8.270 nan 0.000 0.440 219 L N 0.177 121.477 121.223 0.127 0.000 2.012 219 L HA -0.041 4.245 4.340 -0.091 0.000 0.210 219 L C 2.116 179.045 176.870 0.098 0.000 1.073 219 L CA 2.273 57.108 54.840 -0.009 0.000 0.748 219 L CB -1.047 40.922 42.059 -0.149 0.000 0.891 219 L HN 0.269 nan 8.230 nan 0.000 0.431 220 A N -0.461 122.406 122.820 0.077 0.000 1.892 220 A HA -0.205 4.061 4.320 -0.091 0.000 0.218 220 A C 2.461 179.980 177.584 -0.108 0.000 1.188 220 A CA 2.287 54.168 52.037 -0.259 0.000 0.631 220 A CB -1.328 17.372 19.000 -0.499 0.000 0.822 220 A HN 0.601 nan 8.150 nan 0.000 0.447 221 A N -0.277 122.538 122.820 -0.007 0.000 1.902 221 A HA -0.181 4.085 4.320 -0.091 0.000 0.217 221 A C 1.783 179.414 177.584 0.078 0.000 1.181 221 A CA 1.937 54.004 52.037 0.050 0.000 0.623 221 A CB -0.600 18.468 19.000 0.113 0.000 0.818 221 A HN 0.478 nan 8.150 nan 0.000 0.443 222 D N -0.295 120.164 120.400 0.099 0.000 2.117 222 D HA -0.094 4.492 4.640 -0.091 0.000 0.197 222 D C 2.078 178.441 176.300 0.104 0.000 0.987 222 D CA 1.360 55.450 54.000 0.151 0.000 0.829 222 D CB -0.460 40.498 40.800 0.262 0.000 0.961 222 D HN 0.206 nan 8.370 nan 0.000 0.460 223 V N 1.104 121.058 119.914 0.068 0.000 2.343 223 V HA -0.203 3.863 4.120 -0.091 0.000 0.247 223 V C 2.523 178.630 176.094 0.021 0.000 1.051 223 V CA 1.164 63.493 62.300 0.048 0.000 1.036 223 V CB -0.412 31.460 31.823 0.082 0.000 0.654 223 V HN 0.232 nan 8.190 nan 0.000 0.451 224 L N 0.154 121.378 121.223 0.001 0.000 2.376 224 L HA 0.144 4.429 4.340 -0.091 0.000 0.219 224 L C 1.712 178.593 176.870 0.018 0.000 1.133 224 L CA 0.990 55.827 54.840 -0.004 0.000 0.816 224 L CB -0.783 41.261 42.059 -0.024 0.000 0.933 224 L HN 0.608 nan 8.230 nan 0.000 0.449 225 G N 0.657 109.484 108.800 0.045 0.000 2.182 225 G HA2 -0.219 3.687 3.960 -0.091 0.000 0.248 225 G HA3 -0.219 3.687 3.960 -0.091 0.000 0.248 225 G C -0.153 174.798 174.900 0.085 0.000 1.042 225 G CA 0.067 45.203 45.100 0.060 0.000 0.775 225 G HN 0.132 nan 8.290 nan 0.000 0.501 226 V N 0.794 120.771 119.914 0.105 0.000 2.487 226 V HA 0.551 4.617 4.120 -0.091 0.000 0.298 226 V C -1.482 174.728 176.094 0.194 0.000 1.028 226 V CA -1.374 60.996 62.300 0.118 0.000 0.860 226 V CB 2.234 34.106 31.823 0.081 0.000 0.991 226 V HN 0.147 nan 8.190 nan 0.000 0.427 227 P HA 0.115 nan 4.420 nan 0.000 0.226 227 P C 0.298 177.706 177.300 0.180 0.000 1.758 227 P CA -0.225 63.060 63.100 0.309 0.000 0.896 227 P CB -0.446 31.323 31.700 0.116 0.000 1.784 228 T N 2.221 116.894 114.554 0.197 0.000 2.933 228 T HA 0.016 4.311 4.350 -0.091 0.000 0.306 228 T C 0.746 175.556 174.700 0.184 0.000 1.045 228 T CA 0.086 62.282 62.100 0.161 0.000 1.143 228 T CB 0.292 69.249 68.868 0.147 0.000 1.003 228 T HN 0.064 nan 8.240 nan 0.000 0.540 229 L N 3.366 124.684 121.223 0.158 0.000 2.455 229 L HA 0.246 4.532 4.340 -0.091 0.000 0.272 229 L C 0.138 177.123 176.870 0.192 0.000 1.174 229 L CA -0.108 54.841 54.840 0.182 0.000 0.869 229 L CB 0.313 42.464 42.059 0.153 0.000 1.130 229 L HN 0.524 nan 8.230 nan 0.000 0.474 230 L N 6.015 127.377 121.223 0.231 0.000 2.325 230 L HA 0.544 4.829 4.340 -0.091 0.000 0.281 230 L C -0.418 176.611 176.870 0.266 0.000 1.004 230 L CA 0.005 54.998 54.840 0.256 0.000 0.823 230 L CB 1.286 43.495 42.059 0.250 0.000 1.236 230 L HN 0.369 nan 8.230 nan 0.000 0.415 231 I N 5.059 125.815 120.570 0.310 0.000 2.378 231 I HA 0.587 4.703 4.170 -0.091 0.000 0.291 231 I C -0.021 176.332 176.117 0.394 0.000 0.992 231 I CA -0.672 60.835 61.300 0.345 0.000 1.154 231 I CB 1.888 40.105 38.000 0.362 0.000 1.315 231 I HN 0.771 nan 8.210 nan 0.000 0.448 232 A N 7.060 130.090 122.820 0.349 0.000 2.260 232 A HA 0.517 4.782 4.320 -0.091 0.000 0.312 232 A C -0.083 177.702 177.584 0.335 0.000 1.321 232 A CA -0.507 51.702 52.037 0.286 0.000 0.928 232 A CB 0.383 19.529 19.000 0.242 0.000 1.158 232 A HN 0.817 nan 8.150 nan 0.000 0.542 233 R N 2.076 122.704 120.500 0.212 0.000 2.297 233 R HA 0.488 4.773 4.340 -0.091 0.000 0.308 233 R C -0.532 175.756 176.300 -0.019 0.000 1.029 233 R CA -0.026 56.046 56.100 -0.047 0.000 0.929 233 R CB 0.977 31.021 30.300 -0.427 0.000 1.046 233 R HN 0.582 nan 8.270 nan 0.000 0.461 234 T N 1.571 116.090 114.554 -0.058 0.000 2.824 234 T HA 0.201 4.497 4.350 -0.091 0.000 0.280 234 T C -0.067 174.508 174.700 -0.208 0.000 0.995 234 T CA -0.684 61.415 62.100 -0.002 0.000 1.009 234 T CB 1.147 70.073 68.868 0.095 0.000 0.955 234 T HN 0.673 nan 8.240 nan 0.000 0.452 235 D N 3.421 123.730 120.400 -0.151 0.000 2.368 235 D HA 0.188 4.774 4.640 -0.091 0.000 0.218 235 D C 1.579 177.793 176.300 -0.143 0.000 1.112 235 D CA 0.011 53.903 54.000 -0.180 0.000 0.834 235 D CB 0.543 41.256 40.800 -0.146 0.000 0.953 235 D HN 0.660 nan 8.370 nan 0.000 0.505 236 A N 0.833 123.574 122.820 -0.131 0.000 2.172 236 A HA -0.164 4.102 4.320 -0.091 0.000 0.216 236 A C 1.841 179.335 177.584 -0.149 0.000 1.154 236 A CA 0.950 52.902 52.037 -0.143 0.000 0.701 236 A CB -0.115 18.783 19.000 -0.170 0.000 0.789 236 A HN 0.046 nan 8.150 nan 0.000 0.465 237 D N -0.150 120.160 120.400 -0.150 0.000 2.144 237 D HA 0.006 4.591 4.640 -0.091 0.000 0.200 237 D C 1.741 177.979 176.300 -0.102 0.000 0.978 237 D CA 1.680 55.602 54.000 -0.129 0.000 0.833 237 D CB -0.039 40.666 40.800 -0.158 0.000 0.961 237 D HN 0.332 nan 8.370 nan 0.000 0.470 238 A N -0.518 122.240 122.820 -0.104 0.000 2.127 238 A HA 0.601 4.866 4.320 -0.091 0.000 0.204 238 A C 1.178 178.723 177.584 -0.064 0.000 1.243 238 A CA 0.412 52.404 52.037 -0.076 0.000 0.887 238 A CB 0.009 18.964 19.000 -0.075 0.000 0.933 238 A HN 0.236 nan 8.150 nan 0.000 0.479 239 A N 1.779 124.553 122.820 -0.077 0.000 2.444 239 A HA 0.430 4.696 4.320 -0.091 0.000 0.273 239 A C 0.190 177.743 177.584 -0.052 0.000 1.136 239 A CA 0.329 52.327 52.037 -0.065 0.000 0.799 239 A CB -0.041 18.911 19.000 -0.079 0.000 1.081 239 A HN 0.415 nan 8.150 nan 0.000 0.509 240 D N 2.477 122.861 120.400 -0.027 0.000 2.501 240 D HA 0.253 4.839 4.640 -0.091 0.000 0.226 240 D C -0.323 175.991 176.300 0.024 0.000 1.198 240 D CA 0.087 54.086 54.000 -0.001 0.000 0.830 240 D CB -0.203 40.602 40.800 0.008 0.000 1.014 240 D HN 0.379 nan 8.370 nan 0.000 0.496 241 L N 0.078 121.304 121.223 0.005 0.000 2.388 241 L HA 0.578 4.864 4.340 -0.091 0.000 0.264 241 L C -1.373 175.483 176.870 -0.023 0.000 0.998 241 L CA -1.310 53.544 54.840 0.024 0.000 0.817 241 L CB 2.595 44.660 42.059 0.009 0.000 1.338 241 L HN -0.061 nan 8.230 nan 0.000 0.414 242 L N 0.477 121.719 121.223 0.032 0.000 2.464 242 L HA 0.407 4.693 4.340 -0.091 0.000 0.266 242 L C 0.856 177.759 176.870 0.056 0.000 0.965 242 L CA -0.037 54.813 54.840 0.017 0.000 0.833 242 L CB 2.063 44.171 42.059 0.083 0.000 1.296 242 L HN 0.739 nan 8.230 nan 0.000 0.405 243 T N -0.083 114.423 114.554 -0.080 0.000 2.833 243 T HA 0.067 4.363 4.350 -0.091 0.000 0.269 243 T C 0.751 175.634 174.700 0.305 0.000 1.054 243 T CA 1.169 63.259 62.100 -0.017 0.000 1.135 243 T CB -0.242 68.579 68.868 -0.078 0.000 0.869 243 T HN 0.621 nan 8.240 nan 0.000 0.466 244 S N 0.820 116.649 115.700 0.215 0.000 2.537 244 S HA 0.395 4.811 4.470 -0.091 0.000 0.271 244 S C -1.311 173.185 174.600 -0.172 0.000 1.148 244 S CA -0.403 57.895 58.200 0.164 0.000 0.868 244 S CB 1.719 64.988 63.200 0.114 0.000 1.115 244 S HN 0.401 nan 8.310 nan 0.000 0.461 245 D N 1.422 121.505 120.400 -0.529 0.000 2.358 245 D HA 0.060 4.646 4.640 -0.091 0.000 0.224 245 D C 1.788 177.941 176.300 -0.245 0.000 1.123 245 D CA 0.157 53.793 54.000 -0.607 0.000 0.833 245 D CB -1.060 39.083 40.800 -1.095 0.000 0.946 245 D HN 0.491 nan 8.370 nan 0.000 0.505 246 C N -1.377 117.851 119.300 -0.119 0.000 2.437 246 C HA 0.059 4.465 4.460 -0.091 0.000 0.283 246 C C 0.718 175.694 174.990 -0.022 0.000 1.424 246 C CA -0.532 58.458 59.018 -0.046 0.000 1.782 246 C CB -0.838 26.897 27.740 -0.009 0.000 1.833 246 C HN 0.128 nan 8.230 nan 0.000 0.532 247 D N 1.661 122.053 120.400 -0.014 0.000 2.359 247 D HA 0.327 4.912 4.640 -0.091 0.000 0.230 247 D C -1.667 174.664 176.300 0.052 0.000 1.118 247 D CA -2.245 51.777 54.000 0.036 0.000 0.844 247 D CB 1.544 42.386 40.800 0.071 0.000 1.059 247 D HN 0.040 nan 8.370 nan 0.000 0.493 248 P HA -0.147 nan 4.420 nan 0.000 0.221 248 P C 1.074 178.426 177.300 0.086 0.000 1.145 248 P CA 0.735 63.862 63.100 0.046 0.000 0.795 248 P CB -0.029 31.699 31.700 0.046 0.000 0.775 249 Y N 0.976 121.285 120.300 0.015 0.000 2.333 249 Y HA -0.179 4.316 4.550 -0.091 0.000 0.290 249 Y C 1.381 177.329 175.900 0.079 0.000 1.144 249 Y CA 1.580 59.705 58.100 0.042 0.000 1.228 249 Y CB -0.478 38.014 38.460 0.054 0.000 0.985 249 Y HN -0.054 nan 8.280 nan 0.000 0.542 250 D N -0.971 119.507 120.400 0.129 0.000 2.350 250 D HA -0.006 4.580 4.640 -0.091 0.000 0.213 250 D C 2.017 178.357 176.300 0.066 0.000 1.031 250 D CA 0.234 54.315 54.000 0.134 0.000 0.861 250 D CB -0.064 40.809 40.800 0.121 0.000 0.926 250 D HN 0.209 nan 8.370 nan 0.000 0.520 251 R N 1.619 122.102 120.500 -0.029 0.000 2.117 251 R HA -0.167 4.119 4.340 -0.091 0.000 0.243 251 R C 1.995 178.225 176.300 -0.117 0.000 1.143 251 R CA 1.468 57.527 56.100 -0.070 0.000 0.968 251 R CB -0.201 30.056 30.300 -0.072 0.000 0.863 251 R HN 0.399 nan 8.270 nan 0.000 0.444 252 E N -1.257 118.794 120.200 -0.248 0.000 2.333 252 E HA -0.190 4.106 4.350 -0.091 0.000 0.198 252 E C 1.020 177.320 176.600 -0.500 0.000 1.007 252 E CA 1.084 57.229 56.400 -0.425 0.000 0.845 252 E CB -0.234 29.087 29.700 -0.632 0.000 0.766 252 E HN 0.414 nan 8.360 nan 0.000 0.507 253 F N 1.022 120.934 119.950 -0.063 0.000 2.746 253 F HA 0.314 4.783 4.527 -0.097 0.000 0.297 253 F C 0.976 176.772 175.800 -0.007 0.000 1.113 253 F CA -0.437 57.541 58.000 -0.036 0.000 1.367 253 F CB 0.395 39.371 39.000 -0.041 0.000 1.111 253 F HN -0.126 nan 8.300 nan 0.000 0.590 254 I N 1.220 121.858 120.570 0.113 0.000 2.496 254 I HA -0.014 4.101 4.170 -0.091 0.000 0.285 254 I C 1.627 177.803 176.117 0.098 0.000 1.080 254 I CA 0.088 61.455 61.300 0.113 0.000 1.404 254 I CB 1.262 39.297 38.000 0.059 0.000 1.403 254 I HN 0.135 nan 8.210 nan 0.000 0.539 255 T N 0.964 115.591 114.554 0.123 0.000 3.044 255 T HA 0.211 4.506 4.350 -0.091 0.000 0.255 255 T C 1.367 176.121 174.700 0.090 0.000 1.073 255 T CA 0.575 62.729 62.100 0.089 0.000 1.125 255 T CB 0.544 69.461 68.868 0.080 0.000 0.908 255 T HN 0.945 nan 8.240 nan 0.000 0.480 256 G N 0.999 109.881 108.800 0.137 0.000 2.307 256 G HA2 -0.147 3.758 3.960 -0.091 0.000 0.210 256 G HA3 -0.147 3.758 3.960 -0.091 0.000 0.210 256 G C -0.352 174.599 174.900 0.087 0.000 1.005 256 G CA -0.098 45.077 45.100 0.126 0.000 0.634 256 G HN 0.562 nan 8.290 nan 0.000 0.496 257 D N 1.730 122.168 120.400 0.064 0.000 2.382 257 D HA 0.556 5.142 4.640 -0.091 0.000 0.245 257 D C 0.806 177.086 176.300 -0.033 0.000 1.120 257 D CA 0.273 54.281 54.000 0.014 0.000 0.890 257 D CB 0.653 41.464 40.800 0.018 0.000 1.201 257 D HN 0.290 nan 8.370 nan 0.000 0.433 258 R N 0.415 120.853 120.500 -0.104 0.000 2.854 258 R HA 0.495 4.781 4.340 -0.091 0.000 0.271 258 R C 0.265 176.485 176.300 -0.132 0.000 0.996 258 R CA -0.681 55.298 56.100 -0.202 0.000 0.961 258 R CB 1.191 31.300 30.300 -0.317 0.000 1.182 258 R HN 0.512 nan 8.270 nan 0.000 0.479 259 T N -2.541 111.931 114.554 -0.137 0.000 2.862 259 T HA 0.385 4.681 4.350 -0.091 0.000 0.276 259 T C 1.411 175.994 174.700 -0.194 0.000 0.974 259 T CA -0.144 61.879 62.100 -0.128 0.000 0.966 259 T CB 1.284 70.096 68.868 -0.093 0.000 1.072 259 T HN 0.519 nan 8.240 nan 0.000 0.538 260 A N 0.243 122.959 122.820 -0.173 0.000 1.978 260 A HA -0.050 4.216 4.320 -0.091 0.000 0.220 260 A C 2.042 179.473 177.584 -0.254 0.000 1.170 260 A CA 1.658 53.591 52.037 -0.173 0.000 0.636 260 A CB -1.069 17.855 19.000 -0.127 0.000 0.810 260 A HN 0.905 nan 8.150 nan 0.000 0.448 261 E N -1.522 118.434 120.200 -0.407 0.000 2.347 261 E HA 0.250 4.546 4.350 -0.091 0.000 0.196 261 E C 1.320 177.556 176.600 -0.607 0.000 1.008 261 E CA 0.867 56.897 56.400 -0.617 0.000 0.852 261 E CB -0.176 28.833 29.700 -1.151 0.000 0.783 261 E HN 0.810 nan 8.360 nan 0.000 0.505 262 G N -0.399 108.114 108.800 -0.478 0.000 2.163 262 G HA2 -0.256 3.650 3.960 -0.091 0.000 0.213 262 G HA3 -0.256 3.650 3.960 -0.091 0.000 0.213 262 G C 0.090 174.843 174.900 -0.245 0.000 0.991 262 G CA -0.355 44.547 45.100 -0.330 0.000 0.653 262 G HN 0.258 nan 8.290 nan 0.000 0.518 263 F N -0.275 119.590 119.950 -0.142 0.000 2.444 263 F HA 0.575 5.046 4.527 -0.093 0.000 0.331 263 F C 0.894 176.586 175.800 -0.181 0.000 1.167 263 F CA -0.740 57.224 58.000 -0.059 0.000 1.262 263 F CB 0.437 39.440 39.000 0.005 0.000 1.196 263 F HN -0.045 nan 8.300 nan 0.000 0.583 264 F N 1.702 121.782 119.950 0.216 0.000 2.415 264 F HA 0.368 4.896 4.527 0.001 0.000 0.348 264 F C 0.450 176.307 175.800 0.095 0.000 1.119 264 F CA -1.023 57.049 58.000 0.119 0.000 1.069 264 F CB 0.723 39.777 39.000 0.091 0.000 1.124 264 F HN 0.199 nan 8.300 nan 0.000 0.472 265 R N 1.732 122.355 120.500 0.205 0.000 2.590 265 R HA 0.281 4.567 4.340 -0.091 0.000 0.274 265 R C 0.134 176.529 176.300 0.158 0.000 1.061 265 R CA 0.013 56.198 56.100 0.142 0.000 1.081 265 R CB 0.746 31.100 30.300 0.089 0.000 0.984 265 R HN 0.805 nan 8.270 nan 0.000 0.448 266 T N -0.982 113.643 114.554 0.119 0.000 2.887 266 T HA 0.472 4.767 4.350 -0.091 0.000 0.292 266 T C 0.001 174.764 174.700 0.104 0.000 1.087 266 T CA -1.099 61.077 62.100 0.127 0.000 1.009 266 T CB 1.749 70.685 68.868 0.112 0.000 1.203 266 T HN 0.439 nan 8.240 nan 0.000 0.518 267 R N 1.070 121.660 120.500 0.151 0.000 2.308 267 R HA 0.594 4.880 4.340 -0.091 0.000 0.325 267 R C 0.432 176.779 176.300 0.079 0.000 1.161 267 R CA -0.398 55.782 56.100 0.133 0.000 1.022 267 R CB 0.287 30.699 30.300 0.187 0.000 1.091 267 R HN 0.827 nan 8.270 nan 0.000 0.497 268 A N 2.095 124.926 122.820 0.018 0.000 2.366 268 A HA 0.703 4.969 4.320 -0.091 0.000 0.249 268 A C 0.692 178.260 177.584 -0.026 0.000 1.084 268 A CA 0.546 52.561 52.037 -0.037 0.000 0.794 268 A CB 0.599 19.577 19.000 -0.037 0.000 1.034 268 A HN 0.803 nan 8.150 nan 0.000 0.491 269 G N -0.668 108.097 108.800 -0.058 0.000 2.346 269 G HA2 0.257 4.163 3.960 -0.091 0.000 0.294 269 G HA3 0.257 4.163 3.960 -0.091 0.000 0.294 269 G C 0.315 175.196 174.900 -0.031 0.000 1.294 269 G CA -0.033 45.048 45.100 -0.030 0.000 0.962 269 G HN 1.306 nan 8.290 nan 0.000 0.508 270 I N 0.749 121.327 120.570 0.012 0.000 2.286 270 I HA 0.001 4.117 4.170 -0.091 0.000 0.248 270 I C 2.354 178.519 176.117 0.080 0.000 1.115 270 I CA 2.620 63.953 61.300 0.055 0.000 1.392 270 I CB -0.310 37.740 38.000 0.082 0.000 1.065 270 I HN 0.681 nan 8.210 nan 0.000 0.418 271 E N -0.401 119.849 120.200 0.083 0.000 2.051 271 E HA -0.296 4.000 4.350 -0.091 0.000 0.192 271 E C 2.136 178.748 176.600 0.021 0.000 0.991 271 E CA 1.337 57.827 56.400 0.150 0.000 0.799 271 E CB -0.271 29.592 29.700 0.272 0.000 0.748 271 E HN 0.615 nan 8.360 nan 0.000 0.449 272 Q N 0.354 119.966 119.800 -0.313 0.000 2.124 272 Q HA -0.172 4.114 4.340 -0.091 0.000 0.202 272 Q C 2.131 177.893 176.000 -0.397 0.000 0.977 272 Q CA 1.334 56.579 55.803 -0.930 0.000 0.850 272 Q CB -0.078 28.138 28.738 -0.870 0.000 0.901 272 Q HN 0.238 nan 8.270 nan 0.000 0.429 273 A N 0.660 123.386 122.820 -0.157 0.000 1.902 273 A HA -0.168 4.097 4.320 -0.091 0.000 0.217 273 A C 1.962 179.660 177.584 0.188 0.000 1.181 273 A CA 1.206 53.238 52.037 -0.009 0.000 0.623 273 A CB -0.631 18.361 19.000 -0.013 0.000 0.818 273 A HN 0.457 nan 8.150 nan 0.000 0.443 274 I N 0.694 121.386 120.570 0.202 0.000 2.208 274 I HA -0.287 3.829 4.170 -0.091 0.000 0.245 274 I C 2.966 179.126 176.117 0.072 0.000 1.097 274 I CA 1.658 63.045 61.300 0.145 0.000 1.363 274 I CB -0.269 37.787 38.000 0.094 0.000 1.051 274 I HN 0.549 nan 8.210 nan 0.000 0.413 275 S N 1.027 116.763 115.700 0.060 0.000 2.370 275 S HA -0.192 4.223 4.470 -0.091 0.000 0.226 275 S C 2.208 176.869 174.600 0.102 0.000 1.033 275 S CA 0.801 59.071 58.200 0.117 0.000 1.011 275 S CB -0.309 62.959 63.200 0.114 0.000 0.852 275 S HN 0.294 nan 8.310 nan 0.000 0.457 276 R N 1.452 121.898 120.500 -0.091 0.000 2.075 276 R HA 0.114 4.400 4.340 -0.091 0.000 0.232 276 R C 2.768 178.681 176.300 -0.644 0.000 1.126 276 R CA 1.410 57.242 56.100 -0.446 0.000 0.963 276 R CB -1.875 28.210 30.300 -0.359 0.000 0.858 276 R HN 0.599 nan 8.270 nan 0.000 0.435 277 G N 1.272 109.986 108.800 -0.143 0.000 2.440 277 G HA2 -0.212 3.694 3.960 -0.091 0.000 0.218 277 G HA3 -0.212 3.694 3.960 -0.091 0.000 0.218 277 G C 1.639 176.502 174.900 -0.063 0.000 1.154 277 G CA 0.441 45.555 45.100 0.022 0.000 0.767 277 G HN 0.193 nan 8.290 nan 0.000 0.552 278 L N 0.581 121.794 121.223 -0.016 0.000 2.046 278 L HA -0.058 4.227 4.340 -0.091 0.000 0.208 278 L C 3.399 180.332 176.870 0.106 0.000 1.077 278 L CA 1.018 55.941 54.840 0.137 0.000 0.747 278 L CB -0.356 41.836 42.059 0.221 0.000 0.896 278 L HN 0.317 nan 8.230 nan 0.000 0.432 279 A N -0.716 122.093 122.820 -0.018 0.000 1.930 279 A HA -0.196 4.070 4.320 -0.091 0.000 0.217 279 A C 2.005 179.676 177.584 0.145 0.000 1.175 279 A CA 1.293 53.286 52.037 -0.072 0.000 0.627 279 A CB -0.739 18.071 19.000 -0.317 0.000 0.815 279 A HN 0.496 nan 8.150 nan 0.000 0.443 280 Y N -0.935 119.414 120.300 0.082 0.000 2.475 280 Y HA 0.119 4.613 4.550 -0.092 0.000 0.289 280 Y C 2.804 178.738 175.900 0.057 0.000 1.121 280 Y CA -0.063 58.109 58.100 0.120 0.000 1.257 280 Y CB -0.134 38.389 38.460 0.105 0.000 1.026 280 Y HN 0.354 nan 8.280 nan 0.000 0.555 281 A N 1.568 124.363 122.820 -0.041 0.000 1.917 281 A HA -0.186 4.080 4.320 -0.091 0.000 0.219 281 A C -0.468 176.880 177.584 -0.393 0.000 1.182 281 A CA 1.611 53.417 52.037 -0.385 0.000 0.633 281 A CB -1.747 16.587 19.000 -1.110 0.000 0.819 281 A HN 0.262 nan 8.150 nan 0.000 0.448 282 P HA -0.074 nan 4.420 nan 0.000 0.226 282 P C 0.040 177.082 177.300 -0.430 0.000 1.153 282 P CA 0.969 63.832 63.100 -0.394 0.000 0.777 282 P CB -0.129 31.281 31.700 -0.482 0.000 0.794 283 Y N -1.587 118.698 120.300 -0.025 0.000 2.660 283 Y HA 0.595 5.091 4.550 -0.090 0.000 0.254 283 Y C 0.791 176.713 175.900 0.037 0.000 1.176 283 Y CA -0.546 57.550 58.100 -0.008 0.000 1.195 283 Y CB 0.430 38.883 38.460 -0.013 0.000 1.190 283 Y HN -0.155 nan 8.280 nan 0.000 0.535 284 A N -0.634 122.286 122.820 0.168 0.000 2.572 284 A HA 0.445 4.710 4.320 -0.091 0.000 0.295 284 A C -0.244 177.450 177.584 0.184 0.000 1.072 284 A CA -0.644 51.509 52.037 0.194 0.000 0.691 284 A CB 1.049 20.180 19.000 0.220 0.000 1.291 284 A HN 0.104 nan 8.150 nan 0.000 0.404 285 D N -0.196 120.342 120.400 0.230 0.000 2.249 285 D HA 0.138 4.724 4.640 -0.091 0.000 0.205 285 D C -0.115 176.318 176.300 0.222 0.000 0.962 285 D CA 1.483 55.638 54.000 0.257 0.000 0.860 285 D CB 0.131 41.124 40.800 0.321 0.000 0.955 285 D HN 0.309 nan 8.370 nan 0.000 0.505 286 L N 0.064 121.419 121.223 0.220 0.000 2.409 286 L HA 0.339 4.625 4.340 -0.091 0.000 0.262 286 L C -0.420 176.618 176.870 0.281 0.000 0.992 286 L CA -1.132 53.843 54.840 0.225 0.000 0.817 286 L CB 2.500 44.691 42.059 0.221 0.000 1.350 286 L HN -0.235 nan 8.230 nan 0.000 0.411 287 V N -1.704 118.396 119.914 0.310 0.000 2.815 287 V HA 0.784 4.850 4.120 -0.091 0.000 0.314 287 V C -1.734 174.694 176.094 0.556 0.000 1.064 287 V CA -0.558 61.989 62.300 0.413 0.000 0.952 287 V CB 2.048 34.092 31.823 0.369 0.000 1.020 287 V HN 0.833 nan 8.190 nan 0.000 0.439 288 W N 4.837 126.310 121.300 0.288 0.000 2.968 288 W HA 0.627 5.235 4.660 -0.086 0.000 0.337 288 W C -1.110 175.387 176.519 -0.037 0.000 1.060 288 W CA -1.719 55.723 57.345 0.161 0.000 1.240 288 W CB 1.236 30.793 29.460 0.162 0.000 1.370 288 W HN 0.963 nan 8.180 nan 0.000 0.459 289 C N 7.582 126.797 119.300 -0.142 0.000 2.225 289 C HA 0.334 4.740 4.460 -0.091 0.000 0.328 289 C C 0.513 175.215 174.990 -0.481 0.000 1.187 289 C CA -0.368 58.310 59.018 -0.567 0.000 1.665 289 C CB -0.626 26.403 27.740 -1.185 0.000 2.253 289 C HN 0.605 nan 8.230 nan 0.000 0.497 290 E N 3.816 123.609 120.200 -0.679 0.000 2.465 290 E HA 0.104 4.400 4.350 -0.091 0.000 0.260 290 E C -0.331 176.068 176.600 -0.336 0.000 0.980 290 E CA 0.871 56.945 56.400 -0.543 0.000 0.927 290 E CB 0.762 30.107 29.700 -0.591 0.000 0.934 290 E HN 0.788 nan 8.360 nan 0.000 0.459 291 T N 3.489 117.868 114.554 -0.291 0.000 2.840 291 T HA 0.136 4.432 4.350 -0.091 0.000 0.287 291 T C 0.686 175.239 174.700 -0.244 0.000 0.991 291 T CA -0.494 61.420 62.100 -0.309 0.000 0.964 291 T CB 1.447 70.030 68.868 -0.475 0.000 0.954 291 T HN 0.366 nan 8.240 nan 0.000 0.438 292 S N 2.132 117.716 115.700 -0.194 0.000 2.486 292 S HA 0.107 4.522 4.470 -0.091 0.000 0.220 292 S C 0.719 175.186 174.600 -0.221 0.000 1.011 292 S CA 0.251 58.357 58.200 -0.157 0.000 0.921 292 S CB 0.310 63.453 63.200 -0.095 0.000 0.785 292 S HN 0.687 nan 8.310 nan 0.000 0.517 293 T N 4.831 119.214 114.554 -0.285 0.000 2.864 293 T HA 0.406 4.702 4.350 -0.091 0.000 0.310 293 T C -2.969 171.388 174.700 -0.571 0.000 1.040 293 T CA -1.323 60.489 62.100 -0.481 0.000 0.977 293 T CB 1.690 70.403 68.868 -0.259 0.000 0.976 293 T HN 0.161 nan 8.240 nan 0.000 0.459 294 P HA 0.158 nan 4.420 nan 0.000 0.262 294 P C -0.740 176.342 177.300 -0.363 0.000 1.199 294 P CA 0.254 63.016 63.100 -0.564 0.000 0.763 294 P CB 0.549 31.488 31.700 -1.268 0.000 0.790 295 D N 3.721 124.132 120.400 0.018 0.000 2.470 295 D HA 0.111 4.697 4.640 -0.091 0.000 0.233 295 D C 1.030 177.370 176.300 0.066 0.000 1.372 295 D CA -0.465 53.544 54.000 0.016 0.000 0.994 295 D CB 1.122 41.899 40.800 -0.039 0.000 1.377 295 D HN 0.062 nan 8.370 nan 0.000 0.586 296 L N 2.318 123.583 121.223 0.070 0.000 2.083 296 L HA -0.120 4.166 4.340 -0.091 0.000 0.209 296 L C 2.523 179.384 176.870 -0.014 0.000 1.083 296 L CA 1.517 56.327 54.840 -0.049 0.000 0.752 296 L CB -0.260 41.766 42.059 -0.056 0.000 0.899 296 L HN 0.464 nan 8.230 nan 0.000 0.433 297 A N 0.208 123.038 122.820 0.016 0.000 1.877 297 A HA -0.186 4.080 4.320 -0.091 0.000 0.216 297 A C 2.230 179.844 177.584 0.050 0.000 1.186 297 A CA 1.486 53.540 52.037 0.028 0.000 0.620 297 A CB -0.690 18.325 19.000 0.025 0.000 0.822 297 A HN 0.359 nan 8.150 nan 0.000 0.443 298 L N -0.913 120.341 121.223 0.052 0.000 2.093 298 L HA -0.160 4.126 4.340 -0.091 0.000 0.208 298 L C 3.089 180.045 176.870 0.143 0.000 1.085 298 L CA 0.888 55.776 54.840 0.081 0.000 0.755 298 L CB -0.527 41.562 42.059 0.049 0.000 0.904 298 L HN 0.451 nan 8.230 nan 0.000 0.435 299 A N 0.165 123.058 122.820 0.121 0.000 1.940 299 A HA -0.269 3.997 4.320 -0.091 0.000 0.219 299 A C 2.399 180.165 177.584 0.302 0.000 1.176 299 A CA 2.029 54.178 52.037 0.186 0.000 0.631 299 A CB -0.429 18.488 19.000 -0.137 0.000 0.814 299 A HN 0.343 nan 8.150 nan 0.000 0.446 300 K N -0.452 120.045 120.400 0.162 0.000 2.057 300 K HA -0.129 4.136 4.320 -0.091 0.000 0.206 300 K C 2.259 178.937 176.600 0.129 0.000 1.050 300 K CA 1.237 57.605 56.287 0.135 0.000 0.935 300 K CB -0.161 32.379 32.500 0.068 0.000 0.715 300 K HN 0.456 nan 8.250 nan 0.000 0.439 301 R N -0.467 120.113 120.500 0.133 0.000 2.081 301 R HA -0.140 4.146 4.340 -0.091 0.000 0.235 301 R C 2.268 178.654 176.300 0.143 0.000 1.131 301 R CA 1.704 57.873 56.100 0.116 0.000 0.960 301 R CB -0.454 29.912 30.300 0.110 0.000 0.856 301 R HN 0.215 nan 8.270 nan 0.000 0.436 302 F N 1.364 121.359 119.950 0.076 0.000 2.102 302 F HA -0.154 4.318 4.527 -0.092 0.000 0.298 302 F C 2.307 178.110 175.800 0.005 0.000 1.105 302 F CA 1.461 59.507 58.000 0.076 0.000 1.239 302 F CB -0.390 38.702 39.000 0.153 0.000 0.991 302 F HN -0.008 nan 8.300 nan 0.000 0.474 303 A N 0.009 122.873 122.820 0.073 0.000 1.877 303 A HA -0.192 4.074 4.320 -0.091 0.000 0.216 303 A C 1.974 179.339 177.584 -0.365 0.000 1.186 303 A CA 1.985 53.840 52.037 -0.303 0.000 0.620 303 A CB -1.078 17.800 19.000 -0.203 0.000 0.822 303 A HN 0.433 nan 8.150 nan 0.000 0.443 304 D N 0.105 120.442 120.400 -0.104 0.000 2.123 304 D HA -0.070 4.515 4.640 -0.091 0.000 0.196 304 D C 2.197 178.458 176.300 -0.064 0.000 0.992 304 D CA 1.577 55.558 54.000 -0.032 0.000 0.833 304 D CB -0.416 40.393 40.800 0.014 0.000 0.954 304 D HN 0.433 nan 8.370 nan 0.000 0.455 305 A N 0.422 123.175 122.820 -0.112 0.000 1.898 305 A HA -0.102 4.163 4.320 -0.091 0.000 0.216 305 A C 2.524 180.030 177.584 -0.130 0.000 1.181 305 A CA 1.074 53.048 52.037 -0.104 0.000 0.620 305 A CB -0.682 18.257 19.000 -0.100 0.000 0.819 305 A HN 0.138 nan 8.150 nan 0.000 0.442 306 V N -0.230 119.515 119.914 -0.283 0.000 2.295 306 V HA -0.290 3.775 4.120 -0.091 0.000 0.246 306 V C 2.248 178.371 176.094 0.048 0.000 1.049 306 V CA 2.304 64.498 62.300 -0.176 0.000 1.024 306 V CB -1.179 30.387 31.823 -0.428 0.000 0.648 306 V HN 0.748 nan 8.190 nan 0.000 0.447 307 H N -0.318 118.740 119.070 -0.020 0.000 2.491 307 H HA 0.016 4.518 4.556 -0.090 0.000 0.290 307 H C 2.245 177.561 175.328 -0.019 0.000 1.050 307 H CA 0.710 56.760 56.048 0.003 0.000 1.309 307 H CB -0.005 29.742 29.762 -0.025 0.000 1.392 307 H HN 0.472 nan 8.280 nan 0.000 0.554 308 A N 0.623 123.484 122.820 0.068 0.000 1.972 308 A HA -0.218 4.047 4.320 -0.091 0.000 0.219 308 A C 2.120 179.662 177.584 -0.071 0.000 1.169 308 A CA 1.748 53.785 52.037 -0.001 0.000 0.635 308 A CB -0.169 18.821 19.000 -0.016 0.000 0.810 308 A HN 0.469 nan 8.150 nan 0.000 0.446 309 Q N -2.662 117.062 119.800 -0.126 0.000 2.378 309 Q HA 0.235 4.521 4.340 -0.091 0.000 0.229 309 Q C -0.862 174.703 176.000 -0.725 0.000 0.882 309 Q CA 0.021 55.571 55.803 -0.421 0.000 0.936 309 Q CB 0.527 28.963 28.738 -0.503 0.000 1.092 309 Q HN 0.540 nan 8.270 nan 0.000 0.535 310 F N 1.509 121.482 119.950 0.038 0.000 2.769 310 F HA 0.445 4.918 4.527 -0.091 0.000 0.358 310 F C -2.384 173.468 175.800 0.087 0.000 1.285 310 F CA -2.450 55.584 58.000 0.056 0.000 1.199 310 F CB 1.309 40.345 39.000 0.061 0.000 1.558 310 F HN -0.079 nan 8.300 nan 0.000 0.583 311 P HA 0.119 nan 4.420 nan 0.000 0.264 311 P C 0.992 178.274 177.300 -0.031 0.000 1.183 311 P CA 1.170 64.281 63.100 0.018 0.000 0.763 311 P CB 0.810 32.502 31.700 -0.014 0.000 0.807 312 G N 1.509 110.138 108.800 -0.284 0.000 2.184 312 G HA2 -0.312 3.594 3.960 -0.091 0.000 0.264 312 G HA3 -0.312 3.594 3.960 -0.091 0.000 0.264 312 G C 0.363 175.223 174.900 -0.067 0.000 0.975 312 G CA 0.199 45.153 45.100 -0.244 0.000 0.642 312 G HN 0.644 nan 8.290 nan 0.000 0.536 313 K N 0.920 121.397 120.400 0.128 0.000 2.511 313 K HA 0.348 4.614 4.320 -0.091 0.000 0.280 313 K C 1.044 177.765 176.600 0.201 0.000 1.008 313 K CA -0.054 56.361 56.287 0.213 0.000 1.050 313 K CB -0.037 32.616 32.500 0.256 0.000 0.889 313 K HN 0.321 nan 8.250 nan 0.000 0.484 314 L N 5.959 127.246 121.223 0.107 0.000 2.453 314 L HA 0.158 4.444 4.340 -0.091 0.000 0.272 314 L C -0.018 176.920 176.870 0.113 0.000 1.182 314 L CA -0.088 54.788 54.840 0.060 0.000 0.858 314 L CB 0.063 42.120 42.059 -0.003 0.000 1.120 314 L HN 0.491 nan 8.230 nan 0.000 0.474 315 L N 2.844 124.119 121.223 0.086 0.000 2.341 315 L HA 0.825 5.111 4.340 -0.091 0.000 0.267 315 L C -0.137 176.925 176.870 0.321 0.000 1.009 315 L CA -0.639 54.293 54.840 0.154 0.000 0.819 315 L CB 1.905 43.849 42.059 -0.193 0.000 1.323 315 L HN 0.662 nan 8.230 nan 0.000 0.425 316 A N 1.312 124.404 122.820 0.452 0.000 2.354 316 A HA 0.778 5.043 4.320 -0.091 0.000 0.321 316 A C -1.885 175.881 177.584 0.304 0.000 1.125 316 A CA -0.403 51.871 52.037 0.394 0.000 0.799 316 A CB 1.473 20.662 19.000 0.315 0.000 1.293 316 A HN 0.649 nan 8.150 nan 0.000 0.452 317 Y N 2.097 122.270 120.300 -0.213 0.000 2.401 317 Y HA 0.375 4.872 4.550 -0.090 0.000 0.330 317 Y C -0.634 174.669 175.900 -0.996 0.000 1.071 317 Y CA -0.927 56.888 58.100 -0.474 0.000 1.049 317 Y CB 1.669 39.820 38.460 -0.514 0.000 1.239 317 Y HN 0.813 nan 8.280 nan 0.000 0.437 318 N N 4.747 122.763 118.700 -1.140 0.000 2.434 318 N HA 0.249 4.935 4.740 -0.091 0.000 0.272 318 N C -1.373 173.850 175.510 -0.479 0.000 1.040 318 N CA -0.317 52.051 53.050 -1.138 0.000 0.956 318 N CB 1.357 39.467 38.487 -0.629 0.000 1.108 318 N HN 0.517 nan 8.380 nan 0.000 0.481 319 C N 1.837 120.978 119.300 -0.265 0.000 2.239 319 C HA 0.279 4.684 4.460 -0.091 0.000 0.325 319 C C 1.161 176.210 174.990 0.097 0.000 1.231 319 C CA -0.811 58.268 59.018 0.101 0.000 1.652 319 C CB -0.508 27.304 27.740 0.120 0.000 2.284 319 C HN 0.801 nan 8.230 nan 0.000 0.499 320 S N 5.201 120.972 115.700 0.118 0.000 2.525 320 S HA 0.111 4.526 4.470 -0.091 0.000 0.285 320 S C -0.680 174.057 174.600 0.229 0.000 1.283 320 S CA -0.535 57.706 58.200 0.068 0.000 1.072 320 S CB 0.629 63.795 63.200 -0.056 0.000 0.867 320 S HN 0.705 nan 8.310 nan 0.000 0.492 321 P HA 0.066 nan 4.420 nan 0.000 0.245 321 P C 0.828 178.097 177.300 -0.052 0.000 1.206 321 P CA 0.334 63.433 63.100 -0.003 0.000 0.781 321 P CB 0.058 31.680 31.700 -0.131 0.000 0.994 322 S N -1.740 113.954 115.700 -0.010 0.000 2.506 322 S HA 0.088 4.504 4.470 -0.091 0.000 0.219 322 S C 0.545 175.126 174.600 -0.032 0.000 1.031 322 S CA -0.518 57.659 58.200 -0.038 0.000 0.911 322 S CB -1.172 62.010 63.200 -0.030 0.000 0.812 322 S HN -0.033 nan 8.310 nan 0.000 0.497 323 F N 4.582 124.407 119.950 -0.208 0.000 2.623 323 F HA 0.261 4.733 4.527 -0.091 0.000 0.383 323 F C 0.481 176.055 175.800 -0.377 0.000 1.077 323 F CA -0.515 57.251 58.000 -0.390 0.000 1.268 323 F CB 0.263 38.837 39.000 -0.710 0.000 1.053 323 F HN 0.092 nan 8.300 nan 0.000 0.571 324 N N 6.625 124.752 118.700 -0.956 0.000 2.605 324 N HA -0.033 4.653 4.740 -0.091 0.000 0.258 324 N C 0.386 175.440 175.510 -0.761 0.000 1.156 324 N CA -0.026 52.637 53.050 -0.645 0.000 1.008 324 N CB -0.125 38.078 38.487 -0.472 0.000 1.354 324 N HN 0.740 nan 8.380 nan 0.000 0.509 325 W N 2.902 123.985 121.300 -0.362 0.000 2.333 325 W HA -0.089 4.518 4.660 -0.089 0.000 0.316 325 W C 2.088 178.516 176.519 -0.152 0.000 1.215 325 W CA 0.835 58.093 57.345 -0.144 0.000 1.278 325 W CB -0.025 29.398 29.460 -0.060 0.000 1.154 325 W HN 0.412 nan 8.180 nan 0.000 0.486 326 K N 0.301 120.745 120.400 0.074 0.000 2.147 326 K HA -0.190 4.076 4.320 -0.091 0.000 0.205 326 K C 1.971 178.542 176.600 -0.050 0.000 1.049 326 K CA 1.315 57.610 56.287 0.012 0.000 0.936 326 K CB -0.298 32.196 32.500 -0.010 0.000 0.722 326 K HN 0.113 nan 8.250 nan 0.000 0.446 327 K N 0.549 120.873 120.400 -0.127 0.000 2.155 327 K HA -0.057 4.209 4.320 -0.091 0.000 0.203 327 K C 1.266 177.778 176.600 -0.146 0.000 1.052 327 K CA 0.998 57.197 56.287 -0.147 0.000 0.948 327 K CB 0.242 32.622 32.500 -0.200 0.000 0.728 327 K HN 0.102 nan 8.250 nan 0.000 0.448 328 N N -0.337 118.249 118.700 -0.189 0.000 2.294 328 N HA 0.132 4.818 4.740 -0.091 0.000 0.186 328 N C -0.163 175.354 175.510 0.012 0.000 1.107 328 N CA 0.229 53.210 53.050 -0.115 0.000 0.884 328 N CB 0.955 39.317 38.487 -0.208 0.000 1.030 328 N HN 0.058 nan 8.380 nan 0.000 0.482 329 L N 0.495 121.743 121.223 0.042 0.000 2.371 329 L HA 0.346 4.632 4.340 -0.091 0.000 0.262 329 L C 0.391 177.302 176.870 0.068 0.000 1.006 329 L CA -0.880 54.012 54.840 0.087 0.000 0.818 329 L CB 2.104 44.261 42.059 0.164 0.000 1.354 329 L HN -0.060 nan 8.230 nan 0.000 0.415 330 T N -3.852 110.739 114.554 0.061 0.000 2.813 330 T HA 0.066 4.361 4.350 -0.091 0.000 0.297 330 T C 0.583 175.314 174.700 0.052 0.000 1.036 330 T CA -0.549 61.577 62.100 0.044 0.000 1.044 330 T CB 0.864 69.753 68.868 0.035 0.000 0.993 330 T HN 0.513 nan 8.240 nan 0.000 0.535 331 D N -0.102 120.317 120.400 0.032 0.000 2.144 331 D HA -0.128 4.458 4.640 -0.091 0.000 0.199 331 D C 2.043 178.358 176.300 0.026 0.000 0.984 331 D CA 1.383 55.396 54.000 0.023 0.000 0.834 331 D CB -0.289 40.515 40.800 0.007 0.000 0.955 331 D HN 0.822 nan 8.370 nan 0.000 0.465 332 Q N 0.364 120.181 119.800 0.028 0.000 2.050 332 Q HA -0.195 4.090 4.340 -0.091 0.000 0.202 332 Q C 2.066 178.095 176.000 0.048 0.000 0.980 332 Q CA 1.321 57.142 55.803 0.029 0.000 0.840 332 Q CB 0.065 28.817 28.738 0.024 0.000 0.898 332 Q HN 0.312 nan 8.270 nan 0.000 0.424 333 Q N 0.047 119.890 119.800 0.070 0.000 2.084 333 Q HA -0.151 4.135 4.340 -0.091 0.000 0.202 333 Q C 2.139 178.234 176.000 0.159 0.000 0.978 333 Q CA 1.580 57.453 55.803 0.116 0.000 0.844 333 Q CB -0.078 28.736 28.738 0.126 0.000 0.898 333 Q HN 0.480 nan 8.270 nan 0.000 0.426 334 I N 0.476 121.121 120.570 0.125 0.000 2.179 334 I HA -0.283 3.833 4.170 -0.091 0.000 0.242 334 I C 2.381 178.505 176.117 0.010 0.000 1.088 334 I CA 1.040 62.390 61.300 0.084 0.000 1.357 334 I CB -0.383 37.643 38.000 0.043 0.000 1.051 334 I HN 0.167 nan 8.210 nan 0.000 0.409 335 A N 0.378 123.204 122.820 0.009 0.000 1.969 335 A HA -0.180 4.086 4.320 -0.091 0.000 0.218 335 A C 2.359 179.950 177.584 0.011 0.000 1.169 335 A CA 2.019 54.050 52.037 -0.010 0.000 0.635 335 A CB -0.591 18.404 19.000 -0.007 0.000 0.810 335 A HN 0.528 nan 8.150 nan 0.000 0.445 336 S N -2.198 113.525 115.700 0.038 0.000 2.556 336 S HA 0.107 4.522 4.470 -0.091 0.000 0.216 336 S C 1.478 176.079 174.600 0.003 0.000 0.970 336 S CA 0.336 58.546 58.200 0.015 0.000 0.912 336 S CB -0.677 62.528 63.200 0.009 0.000 0.790 336 S HN 0.424 nan 8.310 nan 0.000 0.504 337 F N 2.801 122.692 119.950 -0.098 0.000 2.065 337 F HA -0.195 4.277 4.527 -0.091 0.000 0.298 337 F C 2.654 178.313 175.800 -0.235 0.000 1.112 337 F CA 2.159 60.084 58.000 -0.124 0.000 1.212 337 F CB -0.329 38.645 39.000 -0.043 0.000 0.975 337 F HN 0.231 nan 8.300 nan 0.000 0.476 338 Q N -0.634 119.049 119.800 -0.195 0.000 2.124 338 Q HA -0.237 4.048 4.340 -0.091 0.000 0.202 338 Q C 1.834 177.408 176.000 -0.709 0.000 0.977 338 Q CA 1.559 57.089 55.803 -0.455 0.000 0.850 338 Q CB -0.389 28.193 28.738 -0.259 0.000 0.901 338 Q HN 0.440 nan 8.270 nan 0.000 0.429 339 D N 0.901 121.037 120.400 -0.440 0.000 2.117 339 D HA -0.165 4.420 4.640 -0.091 0.000 0.197 339 D C 1.477 177.589 176.300 -0.312 0.000 0.987 339 D CA 1.171 54.968 54.000 -0.338 0.000 0.829 339 D CB 0.157 40.899 40.800 -0.098 0.000 0.961 339 D HN 0.259 nan 8.370 nan 0.000 0.460 340 E N -0.303 119.710 120.200 -0.312 0.000 2.072 340 E HA -0.097 4.198 4.350 -0.091 0.000 0.191 340 E C 2.439 178.837 176.600 -0.336 0.000 0.985 340 E CA 0.362 56.596 56.400 -0.278 0.000 0.801 340 E CB -0.034 29.513 29.700 -0.255 0.000 0.750 340 E HN 0.344 nan 8.360 nan 0.000 0.452 341 L N 0.771 121.671 121.223 -0.539 0.000 2.042 341 L HA -0.205 4.081 4.340 -0.091 0.000 0.210 341 L C 2.731 179.493 176.870 -0.180 0.000 1.076 341 L CA 0.975 55.534 54.840 -0.469 0.000 0.749 341 L CB -0.453 41.110 42.059 -0.827 0.000 0.893 341 L HN 0.141 nan 8.230 nan 0.000 0.432 342 S N -0.292 115.208 115.700 -0.334 0.000 2.370 342 S HA -0.084 4.331 4.470 -0.091 0.000 0.226 342 S C 1.308 175.863 174.600 -0.076 0.000 1.033 342 S CA 0.760 58.837 58.200 -0.205 0.000 1.011 342 S CB -0.149 62.862 63.200 -0.315 0.000 0.852 342 S HN 0.383 nan 8.310 nan 0.000 0.457 346 Y N 2.214 122.526 120.300 0.020 0.000 2.616 346 Y HA 0.356 4.851 4.550 -0.091 0.000 0.350 346 Y C 1.462 177.370 175.900 0.012 0.000 1.119 346 Y CA -0.345 57.768 58.100 0.022 0.000 1.467 346 Y CB 1.015 39.438 38.460 -0.063 0.000 1.287 346 Y HN -0.137 nan 8.280 nan 0.000 0.504 347 K N 1.634 122.133 120.400 0.164 0.000 2.361 347 K HA 0.014 4.280 4.320 -0.091 0.000 0.194 347 K C -0.680 176.062 176.600 0.237 0.000 1.032 347 K CA 0.232 56.610 56.287 0.153 0.000 1.048 347 K CB 0.314 32.836 32.500 0.037 0.000 0.842 347 K HN 0.513 nan 8.250 nan 0.000 0.526 348 Y N 1.944 122.332 120.300 0.146 0.000 2.376 348 Y HA 0.264 4.759 4.550 -0.091 0.000 0.326 348 Y C -0.872 175.157 175.900 0.215 0.000 0.970 348 Y CA -0.694 57.507 58.100 0.168 0.000 1.248 348 Y CB 0.882 39.425 38.460 0.137 0.000 1.117 348 Y HN -0.101 nan 8.280 nan 0.000 0.476 349 Q N 6.225 125.881 119.800 -0.240 0.000 2.377 349 Q HA 0.680 4.966 4.340 -0.091 0.000 0.271 349 Q C -1.672 174.179 176.000 -0.247 0.000 1.077 349 Q CA -1.081 54.597 55.803 -0.208 0.000 0.820 349 Q CB 2.994 31.663 28.738 -0.115 0.000 1.347 349 Q HN 0.652 nan 8.270 nan 0.000 0.444 350 F N -1.603 118.103 119.950 -0.406 0.000 2.688 350 F HA 0.582 5.054 4.527 -0.091 0.000 0.308 350 F C -1.429 174.198 175.800 -0.288 0.000 1.117 350 F CA -1.216 56.533 58.000 -0.418 0.000 0.976 350 F CB 0.906 39.492 39.000 -0.691 0.000 1.291 350 F HN 0.312 nan 8.300 nan 0.000 0.439 351 I N 2.881 123.419 120.570 -0.055 0.000 2.306 351 I HA 0.175 4.290 4.170 -0.091 0.000 0.288 351 I C 1.152 177.313 176.117 0.074 0.000 1.036 351 I CA -0.384 60.891 61.300 -0.041 0.000 1.221 351 I CB 1.754 39.730 38.000 -0.039 0.000 1.385 351 I HN 0.969 nan 8.210 nan 0.000 0.472 352 T N 3.869 118.479 114.554 0.093 0.000 2.720 352 T HA -0.135 4.161 4.350 -0.091 0.000 0.268 352 T C 1.171 176.010 174.700 0.232 0.000 1.037 352 T CA 1.204 63.468 62.100 0.273 0.000 1.144 352 T CB -0.141 68.901 68.868 0.290 0.000 0.864 352 T HN 0.530 nan 8.240 nan 0.000 0.444 353 L N 0.501 121.767 121.223 0.072 0.000 2.818 353 L HA 0.537 4.823 4.340 -0.091 0.000 0.243 353 L C 2.640 179.569 176.870 0.099 0.000 1.185 353 L CA 0.025 54.874 54.840 0.015 0.000 0.988 353 L CB -0.425 41.532 42.059 -0.170 0.000 1.292 353 L HN 0.290 nan 8.230 nan 0.000 0.519 354 A N 0.968 123.844 122.820 0.094 0.000 1.902 354 A HA -0.099 4.167 4.320 -0.091 0.000 0.217 354 A C 2.347 179.982 177.584 0.086 0.000 1.181 354 A CA 1.908 53.993 52.037 0.079 0.000 0.623 354 A CB -0.789 18.242 19.000 0.051 0.000 0.818 354 A HN 0.441 nan 8.150 nan 0.000 0.443 355 G N -0.396 108.447 108.800 0.071 0.000 2.418 355 G HA2 -0.187 3.719 3.960 -0.091 0.000 0.217 355 G HA3 -0.187 3.719 3.960 -0.091 0.000 0.217 355 G C 1.590 176.493 174.900 0.005 0.000 1.158 355 G CA 1.030 46.161 45.100 0.052 0.000 0.771 355 G HN 0.500 nan 8.290 nan 0.000 0.545 356 I N -0.736 119.778 120.570 -0.093 0.000 2.286 356 I HA -0.093 4.023 4.170 -0.091 0.000 0.245 356 I C 2.586 178.510 176.117 -0.322 0.000 1.104 356 I CA 0.865 61.955 61.300 -0.350 0.000 1.397 356 I CB -0.056 37.610 38.000 -0.557 0.000 1.072 356 I HN 0.167 nan 8.210 nan 0.000 0.417 357 H N -0.038 118.962 119.070 -0.117 0.000 2.321 357 H HA -0.088 4.414 4.556 -0.091 0.000 0.300 357 H C 1.818 177.231 175.328 0.142 0.000 1.087 357 H CA 1.149 57.206 56.048 0.016 0.000 1.319 357 H CB -0.433 29.314 29.762 -0.026 0.000 1.379 357 H HN 0.310 nan 8.280 nan 0.000 0.501 361 F N 2.658 122.805 119.950 0.329 0.000 2.102 361 F HA 0.021 4.494 4.527 -0.091 0.000 0.298 361 F C 1.146 177.089 175.800 0.238 0.000 1.105 361 F CA 1.900 60.043 58.000 0.238 0.000 1.239 361 F CB -0.495 38.609 39.000 0.173 0.000 0.991 361 F HN -0.362 nan 8.300 nan 0.000 0.474 365 D N 1.241 121.564 120.400 -0.127 0.000 2.104 365 D HA -0.186 4.399 4.640 -0.091 0.000 0.194 365 D C 2.031 178.235 176.300 -0.159 0.000 0.994 365 D CA 2.212 56.084 54.000 -0.213 0.000 0.830 365 D CB -0.120 40.356 40.800 -0.540 0.000 0.959 365 D HN 0.314 nan 8.370 nan 0.000 0.452 366 L N 0.346 121.481 121.223 -0.146 0.000 2.027 366 L HA 0.081 4.367 4.340 -0.091 0.000 0.206 366 L C 2.189 179.004 176.870 -0.091 0.000 1.074 366 L CA 2.178 56.965 54.840 -0.087 0.000 0.745 366 L CB -1.088 40.931 42.059 -0.068 0.000 0.898 366 L HN 0.079 nan 8.230 nan 0.000 0.433 367 A N -1.350 121.381 122.820 -0.148 0.000 1.908 367 A HA -0.296 3.970 4.320 -0.091 0.000 0.218 367 A C 2.424 179.901 177.584 -0.178 0.000 1.181 367 A CA 1.787 53.742 52.037 -0.136 0.000 0.627 367 A CB -1.188 17.704 19.000 -0.180 0.000 0.818 367 A HN 0.746 nan 8.150 nan 0.000 0.445 368 H N -0.072 118.730 119.070 -0.446 0.000 2.353 368 H HA -0.075 4.427 4.556 -0.090 0.000 0.300 368 H C 2.270 177.432 175.328 -0.277 0.000 1.090 368 H CA 1.780 57.560 56.048 -0.446 0.000 1.327 368 H CB -0.107 29.289 29.762 -0.609 0.000 1.383 368 H HN 0.428 nan 8.280 nan 0.000 0.508 369 A N 0.249 122.949 122.820 -0.201 0.000 1.872 369 A HA -0.183 4.082 4.320 -0.091 0.000 0.214 369 A C 2.349 179.675 177.584 -0.431 0.000 1.187 369 A CA 1.158 52.920 52.037 -0.458 0.000 0.614 369 A CB -1.283 17.297 19.000 -0.700 0.000 0.826 369 A HN 0.569 nan 8.150 nan 0.000 0.442 370 Y N 0.906 121.032 120.300 -0.291 0.000 2.151 370 Y HA -0.195 4.301 4.550 -0.091 0.000 0.284 370 Y C 2.594 178.439 175.900 -0.092 0.000 1.166 370 Y CA 1.459 59.517 58.100 -0.071 0.000 1.163 370 Y CB -0.442 38.001 38.460 -0.027 0.000 0.974 370 Y HN 0.304 nan 8.280 nan 0.000 0.511 371 A N -0.191 122.579 122.820 -0.084 0.000 2.019 371 A HA -0.222 4.043 4.320 -0.091 0.000 0.219 371 A C 2.034 179.494 177.584 -0.206 0.000 1.164 371 A CA 1.802 53.739 52.037 -0.166 0.000 0.644 371 A CB -0.575 18.330 19.000 -0.158 0.000 0.805 371 A HN 0.702 nan 8.150 nan 0.000 0.449 372 Q N -1.447 118.224 119.800 -0.215 0.000 2.331 372 Q HA 0.339 4.625 4.340 -0.091 0.000 0.203 372 Q C 0.904 176.839 176.000 -0.109 0.000 0.944 372 Q CA 0.445 56.148 55.803 -0.167 0.000 0.892 372 Q CB 0.131 28.766 28.738 -0.172 0.000 0.983 372 Q HN 0.748 nan 8.270 nan 0.000 0.482 373 G N 0.192 108.929 108.800 -0.105 0.000 2.359 373 G HA2 -0.095 3.811 3.960 -0.091 0.000 0.303 373 G HA3 -0.095 3.811 3.960 -0.091 0.000 0.303 373 G C -1.318 173.596 174.900 0.024 0.000 1.293 373 G CA -0.671 44.386 45.100 -0.071 0.000 0.964 373 G HN 0.169 nan 8.290 nan 0.000 0.531 374 E N -1.208 118.981 120.200 -0.018 0.000 2.294 374 E HA -0.186 4.109 4.350 -0.091 0.000 0.228 374 E C 1.272 177.864 176.600 -0.014 0.000 1.253 374 E CA 0.654 57.031 56.400 -0.039 0.000 0.716 374 E CB -1.519 28.138 29.700 -0.072 0.000 1.184 374 E HN 1.496 nan 8.360 nan 0.000 0.374 378 H N -0.232 118.904 119.070 0.110 0.000 2.395 378 H HA -0.060 4.442 4.556 -0.090 0.000 0.299 378 H C 1.751 177.128 175.328 0.083 0.000 1.070 378 H CA 1.573 57.679 56.048 0.098 0.000 1.356 378 H CB -0.201 29.640 29.762 0.131 0.000 1.401 378 H HN 0.239 nan 8.280 nan 0.000 0.524 379 Y N 1.730 122.110 120.300 0.133 0.000 2.181 379 Y HA -0.191 4.305 4.550 -0.091 0.000 0.288 379 Y C 2.500 178.386 175.900 -0.024 0.000 1.146 379 Y CA 0.987 59.100 58.100 0.021 0.000 1.164 379 Y CB -0.399 38.055 38.460 -0.009 0.000 0.982 379 Y HN -0.135 nan 8.280 nan 0.000 0.515 380 V N 0.447 120.369 119.914 0.014 0.000 2.295 380 V HA -0.286 3.780 4.120 -0.091 0.000 0.246 380 V C 2.127 178.141 176.094 -0.133 0.000 1.049 380 V CA 2.372 64.626 62.300 -0.076 0.000 1.024 380 V CB -0.525 31.304 31.823 0.011 0.000 0.648 380 V HN 0.421 nan 8.190 nan 0.000 0.447 381 E N -0.282 119.875 120.200 -0.072 0.000 2.107 381 E HA -0.170 4.126 4.350 -0.091 0.000 0.191 381 E C 2.213 178.765 176.600 -0.080 0.000 0.982 381 E CA 0.970 57.339 56.400 -0.052 0.000 0.809 381 E CB -0.049 29.650 29.700 -0.002 0.000 0.756 381 E HN 0.555 nan 8.360 nan 0.000 0.459 382 K N -0.149 120.189 120.400 -0.104 0.000 2.284 382 K HA 0.041 4.307 4.320 -0.091 0.000 0.198 382 K C 1.663 178.133 176.600 -0.216 0.000 1.048 382 K CA 0.422 56.641 56.287 -0.113 0.000 0.987 382 K CB 0.816 33.278 32.500 -0.065 0.000 0.800 382 K HN -0.051 nan 8.250 nan 0.000 0.486 383 V N -0.130 119.545 119.914 -0.399 0.000 3.134 383 V HA -0.054 4.012 4.120 -0.091 0.000 0.222 383 V C 2.053 177.836 176.094 -0.518 0.000 1.247 383 V CA 0.334 62.327 62.300 -0.513 0.000 1.281 383 V CB -0.073 31.230 31.823 -0.866 0.000 1.169 383 V HN 0.125 nan 8.190 nan 0.000 0.512 384 Q N -0.195 119.209 119.800 -0.659 0.000 2.050 384 Q HA -0.234 4.051 4.340 -0.091 0.000 0.202 384 Q C 2.332 177.898 176.000 -0.723 0.000 0.980 384 Q CA 1.818 57.234 55.803 -0.645 0.000 0.840 384 Q CB 0.005 28.453 28.738 -0.483 0.000 0.898 384 Q HN 0.516 nan 8.270 nan 0.000 0.424 385 Q N -0.415 119.145 119.800 -0.400 0.000 2.079 385 Q HA -0.068 4.218 4.340 -0.091 0.000 0.200 385 Q C -0.575 175.352 176.000 -0.123 0.000 0.974 385 Q CA 1.399 57.090 55.803 -0.186 0.000 0.840 385 Q CB -1.260 27.451 28.738 -0.045 0.000 0.898 385 Q HN 0.425 nan 8.270 nan 0.000 0.430 386 P HA -0.136 nan 4.420 nan 0.000 0.216 386 P C 1.030 178.249 177.300 -0.134 0.000 1.150 386 P CA 1.234 64.264 63.100 -0.117 0.000 0.837 386 P CB -0.049 31.569 31.700 -0.136 0.000 0.786 387 E N -1.106 118.970 120.200 -0.207 0.000 2.038 387 E HA -0.182 4.114 4.350 -0.091 0.000 0.195 387 E C 1.960 178.636 176.600 0.127 0.000 1.000 387 E CA 1.097 57.424 56.400 -0.121 0.000 0.803 387 E CB -0.642 29.019 29.700 -0.065 0.000 0.750 387 E HN 0.314 nan 8.360 nan 0.000 0.448 388 F N 0.641 120.623 119.950 0.055 0.000 2.161 388 F HA -0.213 4.260 4.527 -0.090 0.000 0.300 388 F C 2.403 178.234 175.800 0.050 0.000 1.089 388 F CA 0.262 58.299 58.000 0.062 0.000 1.282 388 F CB -0.100 38.921 39.000 0.034 0.000 1.010 388 F HN 0.085 nan 8.300 nan 0.000 0.485 389 A N -1.306 121.635 122.820 0.201 0.000 2.209 389 A HA -0.042 4.223 4.320 -0.091 0.000 0.212 389 A C 1.898 179.533 177.584 0.084 0.000 1.158 389 A CA 1.170 53.275 52.037 0.114 0.000 0.742 389 A CB -0.426 18.612 19.000 0.062 0.000 0.790 389 A HN 0.242 nan 8.150 nan 0.000 0.472 390 S N -1.077 114.681 115.700 0.097 0.000 2.539 390 S HA 0.100 4.516 4.470 -0.091 0.000 0.221 390 S C 1.478 176.187 174.600 0.182 0.000 0.987 390 S CA 0.257 58.507 58.200 0.085 0.000 0.929 390 S CB 0.262 63.437 63.200 -0.043 0.000 0.832 390 S HN 0.307 nan 8.310 nan 0.000 0.492 391 V N 2.310 122.349 119.914 0.208 0.000 2.392 391 V HA -0.192 3.874 4.120 -0.091 0.000 0.249 391 V C 1.808 177.982 176.094 0.132 0.000 1.059 391 V CA 1.811 64.229 62.300 0.197 0.000 1.051 391 V CB -0.449 31.474 31.823 0.165 0.000 0.658 391 V HN 0.387 nan 8.190 nan 0.000 0.455 392 D N -0.322 120.138 120.400 0.100 0.000 2.348 392 D HA -0.068 4.517 4.640 -0.091 0.000 0.216 392 D C 2.239 178.580 176.300 0.068 0.000 0.970 392 D CA 0.679 54.721 54.000 0.071 0.000 0.889 392 D CB -0.186 40.645 40.800 0.052 0.000 0.912 392 D HN 0.418 nan 8.370 nan 0.000 0.524 393 R N -0.718 119.833 120.500 0.085 0.000 2.297 393 R HA 0.226 4.512 4.340 -0.091 0.000 0.197 393 R C 1.253 177.609 176.300 0.092 0.000 0.943 393 R CA 0.582 56.727 56.100 0.075 0.000 1.038 393 R CB 0.531 30.872 30.300 0.068 0.000 0.957 393 R HN 0.116 nan 8.270 nan 0.000 0.484 394 G N 0.022 108.891 108.800 0.116 0.000 2.163 394 G HA2 -0.310 3.596 3.960 -0.091 0.000 0.213 394 G HA3 -0.310 3.596 3.960 -0.091 0.000 0.213 394 G C -0.383 174.616 174.900 0.165 0.000 0.991 394 G CA -0.401 44.765 45.100 0.110 0.000 0.653 394 G HN 0.351 nan 8.290 nan 0.000 0.518 395 Y N 2.441 122.788 120.300 0.078 0.000 2.465 395 Y HA 0.434 4.930 4.550 -0.091 0.000 0.331 395 Y C 1.684 177.665 175.900 0.136 0.000 1.102 395 Y CA 1.147 59.313 58.100 0.109 0.000 1.358 395 Y CB 1.233 39.759 38.460 0.111 0.000 1.213 395 Y HN 0.274 nan 8.280 nan 0.000 0.525 396 T N 2.276 116.652 114.554 -0.296 0.000 3.003 396 T HA -0.011 4.284 4.350 -0.091 0.000 0.261 396 T C 1.135 175.721 174.700 -0.191 0.000 1.003 396 T CA -0.068 61.944 62.100 -0.147 0.000 0.917 396 T CB -0.421 68.435 68.868 -0.020 0.000 1.084 396 T HN 0.535 nan 8.240 nan 0.000 0.522 397 F N 2.848 122.325 119.950 -0.787 0.000 2.604 397 F HA 0.473 4.946 4.527 -0.090 0.000 0.298 397 F C 2.222 177.963 175.800 -0.098 0.000 1.131 397 F CA -0.646 57.100 58.000 -0.424 0.000 1.457 397 F CB -0.605 38.138 39.000 -0.428 0.000 1.095 397 F HN 0.301 nan 8.300 nan 0.000 0.574 398 A N -0.925 121.840 122.820 -0.092 0.000 1.978 398 A HA -0.180 4.086 4.320 -0.091 0.000 0.220 398 A C 1.876 179.492 177.584 0.053 0.000 1.170 398 A CA 1.444 53.508 52.037 0.045 0.000 0.636 398 A CB -1.027 18.156 19.000 0.305 0.000 0.810 398 A HN 0.248 nan 8.150 nan 0.000 0.448 399 S N 0.389 116.117 115.700 0.048 0.000 3.869 399 S HA 0.167 4.583 4.470 -0.091 0.000 0.241 399 S C 1.304 175.925 174.600 0.036 0.000 1.363 399 S CA -0.077 58.161 58.200 0.063 0.000 0.894 399 S CB -0.555 62.673 63.200 0.047 0.000 1.519 399 S HN 0.690 nan 8.310 nan 0.000 0.470 400 H N 2.726 121.706 119.070 -0.149 0.000 2.428 400 H HA 0.013 4.515 4.556 -0.091 0.000 0.296 400 H C 1.297 176.670 175.328 0.076 0.000 1.062 400 H CA 0.843 56.784 56.048 -0.179 0.000 1.350 400 H CB -0.221 29.280 29.762 -0.436 0.000 1.403 400 H HN 0.540 nan 8.280 nan 0.000 0.533 401 Q N 0.859 120.339 119.800 -0.534 0.000 2.079 401 Q HA -0.106 4.179 4.340 -0.091 0.000 0.200 401 Q C 2.254 178.223 176.000 -0.051 0.000 0.974 401 Q CA 1.221 56.847 55.803 -0.295 0.000 0.840 401 Q CB -0.105 28.428 28.738 -0.341 0.000 0.898 401 Q HN 0.519 nan 8.270 nan 0.000 0.430 402 Q N 0.792 120.575 119.800 -0.029 0.000 2.170 402 Q HA -0.165 4.121 4.340 -0.091 0.000 0.203 402 Q C 1.845 177.885 176.000 0.068 0.000 0.976 402 Q CA 1.367 57.190 55.803 0.034 0.000 0.858 402 Q CB -0.154 28.602 28.738 0.030 0.000 0.907 402 Q HN 0.360 nan 8.270 nan 0.000 0.433 403 E N -0.281 119.983 120.200 0.107 0.000 2.110 403 E HA -0.133 4.163 4.350 -0.091 0.000 0.193 403 E C 1.370 178.010 176.600 0.067 0.000 0.988 403 E CA 1.360 57.833 56.400 0.121 0.000 0.804 403 E CB 0.171 30.057 29.700 0.311 0.000 0.745 403 E HN 0.329 nan 8.360 nan 0.000 0.458 404 V N -3.712 116.268 119.914 0.110 0.000 3.647 404 V HA 0.481 4.546 4.120 -0.091 0.000 0.279 404 V C 1.149 177.317 176.094 0.124 0.000 1.314 404 V CA 0.476 62.828 62.300 0.086 0.000 1.125 404 V CB 0.060 31.952 31.823 0.114 0.000 0.907 404 V HN 0.294 nan 8.190 nan 0.000 0.434 405 G N -0.164 108.721 108.800 0.141 0.000 2.143 405 G HA2 -0.238 3.668 3.960 -0.091 0.000 0.175 405 G HA3 -0.238 3.668 3.960 -0.091 0.000 0.175 405 G C 0.450 175.558 174.900 0.347 0.000 1.004 405 G CA 0.357 45.603 45.100 0.243 0.000 0.671 405 G HN 0.431 nan 8.290 nan 0.000 0.512 406 T N 0.311 114.990 114.554 0.208 0.000 2.746 406 T HA 0.018 4.314 4.350 -0.091 0.000 0.267 406 T C 2.545 177.346 174.700 0.167 0.000 1.039 406 T CA 2.309 64.513 62.100 0.174 0.000 1.142 406 T CB -0.378 68.529 68.868 0.065 0.000 0.866 406 T HN 0.909 nan 8.240 nan 0.000 0.444 407 G N -0.176 108.702 108.800 0.131 0.000 2.408 407 G HA2 -0.208 3.697 3.960 -0.091 0.000 0.217 407 G HA3 -0.208 3.697 3.960 -0.091 0.000 0.217 407 G C 1.367 176.330 174.900 0.105 0.000 1.150 407 G CA 0.601 45.760 45.100 0.098 0.000 0.776 407 G HN 0.539 nan 8.290 nan 0.000 0.542 408 Y N 0.712 121.018 120.300 0.010 0.000 2.145 408 Y HA -0.061 4.435 4.550 -0.090 0.000 0.286 408 Y C 2.310 178.121 175.900 -0.148 0.000 1.145 408 Y CA 1.590 59.631 58.100 -0.097 0.000 1.148 408 Y CB -0.343 38.001 38.460 -0.194 0.000 0.981 408 Y HN 0.168 nan 8.280 nan 0.000 0.507 409 F N 0.429 120.402 119.950 0.037 0.000 2.325 409 F HA -0.147 4.326 4.527 -0.091 0.000 0.299 409 F C 2.058 177.811 175.800 -0.079 0.000 1.090 409 F CA 1.298 59.266 58.000 -0.054 0.000 1.392 409 F CB -0.302 38.736 39.000 0.064 0.000 1.053 409 F HN 0.075 nan 8.300 nan 0.000 0.521 410 D N 0.421 120.882 120.400 0.102 0.000 2.117 410 D HA -0.149 4.437 4.640 -0.091 0.000 0.197 410 D C 2.064 178.348 176.300 -0.028 0.000 0.987 410 D CA 1.198 55.222 54.000 0.040 0.000 0.829 410 D CB -0.246 40.577 40.800 0.039 0.000 0.961 410 D HN 0.232 nan 8.370 nan 0.000 0.460 411 K N 0.245 120.588 120.400 -0.095 0.000 2.057 411 K HA -0.074 4.192 4.320 -0.091 0.000 0.207 411 K C 2.180 178.679 176.600 -0.168 0.000 1.049 411 K CA 0.613 56.820 56.287 -0.134 0.000 0.931 411 K CB -0.091 32.306 32.500 -0.172 0.000 0.714 411 K HN -0.007 nan 8.250 nan 0.000 0.440 412 V N 1.264 121.017 119.914 -0.268 0.000 2.255 412 V HA -0.278 3.787 4.120 -0.091 0.000 0.247 412 V C 2.175 178.233 176.094 -0.060 0.000 1.051 412 V CA 2.229 64.409 62.300 -0.199 0.000 1.018 412 V CB -0.771 30.918 31.823 -0.224 0.000 0.641 412 V HN 0.398 nan 8.190 nan 0.000 0.445 413 T N 0.453 115.001 114.554 -0.010 0.000 2.684 413 T HA -0.203 4.092 4.350 -0.091 0.000 0.267 413 T C 1.837 176.535 174.700 -0.003 0.000 1.036 413 T CA 1.825 63.934 62.100 0.015 0.000 1.148 413 T CB -0.428 68.460 68.868 0.034 0.000 0.863 413 T HN 0.433 nan 8.240 nan 0.000 0.436 414 N N 0.945 119.636 118.700 -0.015 0.000 2.166 414 N HA 0.044 4.730 4.740 -0.091 0.000 0.186 414 N C 1.862 177.362 175.510 -0.016 0.000 1.019 414 N CA 0.833 53.874 53.050 -0.014 0.000 0.856 414 N CB -0.401 38.076 38.487 -0.017 0.000 0.993 414 N HN 0.398 nan 8.380 nan 0.000 0.426 415 I N 0.773 121.326 120.570 -0.028 0.000 2.252 415 I HA -0.181 3.935 4.170 -0.091 0.000 0.245 415 I C 1.966 178.077 176.117 -0.011 0.000 1.102 415 I CA 0.747 62.034 61.300 -0.022 0.000 1.385 415 I CB -0.113 37.865 38.000 -0.035 0.000 1.064 415 I HN 0.029 nan 8.210 nan 0.000 0.414 416 I N 0.249 120.813 120.570 -0.008 0.000 2.179 416 I HA -0.314 3.801 4.170 -0.091 0.000 0.242 416 I C 2.305 178.424 176.117 0.003 0.000 1.088 416 I CA 1.566 62.867 61.300 0.002 0.000 1.357 416 I CB -0.348 37.658 38.000 0.009 0.000 1.051 416 I HN 0.298 nan 8.210 nan 0.000 0.409 417 Q N 0.412 120.213 119.800 0.002 0.000 2.432 417 Q HA 0.137 4.423 4.340 -0.091 0.000 0.205 417 Q C 1.303 177.304 176.000 0.002 0.000 0.945 417 Q CA 0.579 56.384 55.803 0.003 0.000 0.924 417 Q CB 0.386 29.127 28.738 0.004 0.000 1.016 417 Q HN 0.671 nan 8.270 nan 0.000 0.503 418 G N 0.188 108.988 108.800 -0.000 0.000 2.603 418 G HA2 -0.022 3.884 3.960 -0.091 0.000 0.245 418 G HA3 -0.022 3.884 3.960 -0.091 0.000 0.245 418 G C 0.143 175.042 174.900 -0.001 0.000 1.195 418 G CA -0.438 44.662 45.100 -0.000 0.000 0.953 418 G HN 0.887 nan 8.290 nan 0.000 0.566 419 G N 0.000 108.800 108.800 -0.000 0.000 5.446 419 G HA2 0.000 3.906 3.960 -0.091 0.000 0.244 419 G HA3 0.000 3.906 3.960 -0.091 0.000 0.244 419 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 419 G HN 0.000 nan 8.290 nan 0.000 0.925