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 1j4e_1_C DATA FIRST_RESID 4 DATA SEQUENCE HPALTPEQKK ELSDIAHRIV APGKGILAAD ESTGSIAKRL QSIGTENTEE DATA SEQUENCE NRRFYRQLLL TADDRVNPAI GGVILFHETL YQKADDGRPF PQVIKSKGGV DATA SEQUENCE VGIKVDKGVV PLAGTNGETT TQGLDGLSER CAQYKKDGAD FAKWRCVLKI DATA SEQUENCE GEHTPSALAI MENANVLARY ASICQQNGIV PIVEPEILPD GDHDLKRCQY DATA SEQUENCE VTEKVLAAVY KALSDHHIYL EGTLLKPNMV TPGHAATQKY SHEEIAMATV DATA SEQUENCE TALRRTVPPA VTGVTFLSGG QSEEEASINL NAINKAPLLK PWALTFSYGR DATA SEQUENCE ALQASALKAW GGKKENLKAA QEEYVKRALA NSLAAQGKYT P 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.251 175.328 -0.128 0.000 0.993 4 H CA 0.000 55.983 56.048 -0.107 0.000 1.023 4 H CB 0.000 29.697 29.762 -0.109 0.000 1.292 5 P HA -0.084 nan 4.420 nan 0.000 0.255 5 P C 0.800 178.074 177.300 -0.044 0.000 1.132 5 P CA 0.645 63.706 63.100 -0.065 0.000 0.766 5 P CB 0.806 32.464 31.700 -0.070 0.000 0.715 6 A N 4.103 126.896 122.820 -0.047 0.000 2.067 6 A HA 0.128 4.449 4.320 0.001 0.000 0.217 6 A C 1.087 178.656 177.584 -0.025 0.000 1.156 6 A CA 0.728 52.755 52.037 -0.017 0.000 0.683 6 A CB -0.069 18.946 19.000 0.025 0.000 0.808 6 A HN 0.584 nan 8.150 nan 0.000 0.455 7 L N -0.541 120.647 121.223 -0.059 0.000 2.409 7 L HA 0.397 4.738 4.340 0.001 0.000 0.262 7 L C 0.131 176.934 176.870 -0.112 0.000 0.992 7 L CA -0.851 53.933 54.840 -0.093 0.000 0.817 7 L CB 2.433 44.398 42.059 -0.156 0.000 1.350 7 L HN 0.210 nan 8.230 nan 0.000 0.411 8 T N -2.407 112.087 114.554 -0.099 0.000 2.847 8 T HA 0.345 4.695 4.350 0.001 0.000 0.279 8 T C -2.136 172.492 174.700 -0.120 0.000 0.984 8 T CA -1.751 60.295 62.100 -0.090 0.000 0.988 8 T CB 1.535 70.367 68.868 -0.061 0.000 1.040 8 T HN 0.292 nan 8.240 nan 0.000 0.528 9 P HA -0.070 nan 4.420 nan 0.000 0.215 9 P C 1.218 178.465 177.300 -0.088 0.000 1.153 9 P CA 1.018 64.059 63.100 -0.099 0.000 0.853 9 P CB 0.036 31.698 31.700 -0.063 0.000 0.788 10 E N -0.421 119.741 120.200 -0.064 0.000 2.077 10 E HA -0.198 4.152 4.350 0.001 0.000 0.193 10 E C 2.131 178.702 176.600 -0.049 0.000 0.989 10 E CA 1.276 57.649 56.400 -0.045 0.000 0.800 10 E CB -0.874 28.806 29.700 -0.032 0.000 0.746 10 E HN 0.408 nan 8.360 nan 0.000 0.452 11 Q N 0.403 120.162 119.800 -0.069 0.000 2.079 11 Q HA -0.077 4.263 4.340 0.001 0.000 0.200 11 Q C 2.065 178.007 176.000 -0.097 0.000 0.974 11 Q CA 1.108 56.872 55.803 -0.065 0.000 0.840 11 Q CB -0.107 28.590 28.738 -0.070 0.000 0.898 11 Q HN 0.182 nan 8.270 nan 0.000 0.430 12 K N 0.992 121.259 120.400 -0.221 0.000 2.032 12 K HA -0.193 4.128 4.320 0.001 0.000 0.209 12 K C 2.104 178.676 176.600 -0.047 0.000 1.048 12 K CA 1.205 57.243 56.287 -0.415 0.000 0.927 12 K CB -0.122 31.922 32.500 -0.760 0.000 0.712 12 K HN 0.049 nan 8.250 nan 0.000 0.441 13 K N 1.491 121.874 120.400 -0.029 0.000 2.097 13 K HA -0.222 4.098 4.320 0.001 0.000 0.206 13 K C 2.107 178.738 176.600 0.051 0.000 1.049 13 K CA 1.603 57.909 56.287 0.031 0.000 0.933 13 K CB 0.042 32.542 32.500 -0.001 0.000 0.717 13 K HN 0.162 nan 8.250 nan 0.000 0.442 14 E N 0.628 120.849 120.200 0.035 0.000 2.077 14 E HA -0.194 4.157 4.350 0.001 0.000 0.193 14 E C 2.079 178.729 176.600 0.084 0.000 0.989 14 E CA 0.971 57.399 56.400 0.047 0.000 0.800 14 E CB -0.043 29.675 29.700 0.032 0.000 0.746 14 E HN 0.330 nan 8.360 nan 0.000 0.452 15 L N 0.448 121.740 121.223 0.114 0.000 2.017 15 L HA -0.165 4.175 4.340 0.001 0.000 0.208 15 L C 2.858 179.842 176.870 0.191 0.000 1.073 15 L CA 1.283 56.219 54.840 0.159 0.000 0.745 15 L CB -0.551 41.640 42.059 0.220 0.000 0.894 15 L HN 0.191 nan 8.230 nan 0.000 0.432 16 S N -0.182 115.674 115.700 0.262 0.000 2.353 16 S HA -0.227 4.243 4.470 0.001 0.000 0.222 16 S C 1.674 176.437 174.600 0.271 0.000 1.035 16 S CA 1.811 60.178 58.200 0.280 0.000 1.025 16 S CB -0.258 63.100 63.200 0.264 0.000 0.902 16 S HN 0.387 nan 8.310 nan 0.000 0.440 17 D N 1.311 121.784 120.400 0.122 0.000 2.116 17 D HA -0.091 4.549 4.640 0.001 0.000 0.193 17 D C 1.930 178.295 176.300 0.108 0.000 0.998 17 D CA 1.438 55.480 54.000 0.069 0.000 0.836 17 D CB -0.539 40.280 40.800 0.031 0.000 0.951 17 D HN 0.484 nan 8.370 nan 0.000 0.449 18 I N 1.088 121.717 120.570 0.099 0.000 2.163 18 I HA -0.292 3.879 4.170 0.001 0.000 0.243 18 I C 2.505 178.650 176.117 0.045 0.000 1.085 18 I CA 1.157 62.504 61.300 0.078 0.000 1.347 18 I CB -0.312 37.744 38.000 0.092 0.000 1.044 18 I HN -0.061 nan 8.210 nan 0.000 0.408 19 A N 0.406 123.259 122.820 0.054 0.000 1.883 19 A HA -0.275 4.046 4.320 0.001 0.000 0.217 19 A C 2.076 179.603 177.584 -0.096 0.000 1.186 19 A CA 2.031 54.035 52.037 -0.054 0.000 0.624 19 A CB -1.098 17.863 19.000 -0.065 0.000 0.822 19 A HN 0.442 nan 8.150 nan 0.000 0.444 20 H N -1.149 117.888 119.070 -0.055 0.000 2.387 20 H HA -0.046 4.511 4.556 0.000 0.000 0.299 20 H C 2.196 177.488 175.328 -0.059 0.000 1.090 20 H CA 1.639 57.656 56.048 -0.051 0.000 1.332 20 H CB -0.126 29.620 29.762 -0.026 0.000 1.386 20 H HN 0.472 nan 8.280 nan 0.000 0.516 21 R N 0.490 121.035 120.500 0.075 0.000 2.081 21 R HA -0.111 4.229 4.340 0.001 0.000 0.235 21 R C 1.995 178.270 176.300 -0.042 0.000 1.131 21 R CA 1.534 57.646 56.100 0.021 0.000 0.960 21 R CB -0.253 30.063 30.300 0.027 0.000 0.856 21 R HN 0.301 nan 8.270 nan 0.000 0.436 22 I N 0.518 121.028 120.570 -0.100 0.000 2.208 22 I HA -0.219 3.952 4.170 0.001 0.000 0.245 22 I C 1.753 177.739 176.117 -0.219 0.000 1.097 22 I CA 1.248 62.429 61.300 -0.199 0.000 1.363 22 I CB -0.073 37.709 38.000 -0.362 0.000 1.051 22 I HN 0.146 nan 8.210 nan 0.000 0.413 23 V N -1.533 118.263 119.914 -0.196 0.000 3.177 23 V HA 0.541 4.662 4.120 0.001 0.000 0.342 23 V C 0.934 176.961 176.094 -0.110 0.000 1.379 23 V CA -0.671 61.514 62.300 -0.192 0.000 1.191 23 V CB -1.031 30.662 31.823 -0.217 0.000 1.167 23 V HN 0.172 nan 8.190 nan 0.000 0.471 24 A N 1.544 124.323 122.820 -0.068 0.000 2.536 24 A HA 0.401 4.721 4.320 0.001 0.000 0.234 24 A C -1.850 175.722 177.584 -0.020 0.000 1.076 24 A CA -0.497 51.528 52.037 -0.021 0.000 0.769 24 A CB -0.818 18.180 19.000 -0.004 0.000 1.020 24 A HN 0.512 nan 8.150 nan 0.000 0.508 25 P HA 0.111 nan 4.420 nan 0.000 0.261 25 P C 1.075 178.386 177.300 0.018 0.000 1.165 25 P CA 2.193 65.301 63.100 0.013 0.000 0.759 25 P CB 0.207 31.919 31.700 0.019 0.000 0.772 26 G N 2.011 110.831 108.800 0.034 0.000 2.189 26 G HA2 -0.291 3.669 3.960 0.001 0.000 0.267 26 G HA3 -0.291 3.669 3.960 0.001 0.000 0.267 26 G C 0.094 175.036 174.900 0.069 0.000 0.975 26 G CA 0.136 45.270 45.100 0.057 0.000 0.644 26 G HN 0.544 nan 8.290 nan 0.000 0.537 27 K N 0.189 120.594 120.400 0.009 0.000 2.118 27 K HA 0.653 4.973 4.320 0.001 0.000 0.254 27 K C 0.563 177.021 176.600 -0.237 0.000 0.961 27 K CA -0.078 56.182 56.287 -0.045 0.000 0.876 27 K CB 1.860 34.317 32.500 -0.072 0.000 1.077 27 K HN 0.352 nan 8.250 nan 0.000 0.440 28 G N 1.048 109.547 108.800 -0.500 0.000 2.921 28 G HA2 0.618 4.578 3.960 0.001 0.000 0.291 28 G HA3 0.618 4.578 3.960 0.001 0.000 0.291 28 G C -1.232 173.106 174.900 -0.936 0.000 1.370 28 G CA -0.797 43.455 45.100 -1.413 0.000 0.847 28 G HN 0.445 nan 8.290 nan 0.000 0.532 29 I N 0.199 120.188 120.570 -0.968 0.000 2.530 29 I HA 0.386 4.556 4.170 0.001 0.000 0.297 29 I C -0.984 175.118 176.117 -0.026 0.000 1.011 29 I CA -0.813 60.290 61.300 -0.329 0.000 1.107 29 I CB 2.157 40.012 38.000 -0.242 0.000 1.285 29 I HN 0.291 nan 8.210 nan 0.000 0.436 30 L N 6.366 127.651 121.223 0.103 0.000 2.264 30 L HA 0.598 4.939 4.340 0.001 0.000 0.287 30 L C 0.118 177.052 176.870 0.108 0.000 1.039 30 L CA -0.110 54.837 54.840 0.178 0.000 0.829 30 L CB 0.947 43.106 42.059 0.167 0.000 1.211 30 L HN 0.669 nan 8.230 nan 0.000 0.427 31 A N 4.963 127.860 122.820 0.129 0.000 2.807 31 A HA 0.648 4.969 4.320 0.001 0.000 0.307 31 A C 0.762 178.374 177.584 0.046 0.000 1.532 31 A CA 0.160 52.254 52.037 0.095 0.000 1.215 31 A CB -0.287 18.787 19.000 0.124 0.000 1.127 31 A HN 1.032 nan 8.150 nan 0.000 0.543 32 A N 2.501 125.313 122.820 -0.013 0.000 2.684 32 A HA 0.296 4.616 4.320 0.001 0.000 0.288 32 A C 0.693 178.259 177.584 -0.031 0.000 1.337 32 A CA 0.220 52.219 52.037 -0.064 0.000 0.946 32 A CB -0.199 18.689 19.000 -0.186 0.000 1.093 32 A HN 0.731 nan 8.150 nan 0.000 0.543 33 D N -0.418 119.988 120.400 0.011 0.000 2.370 33 D HA 0.052 4.693 4.640 0.001 0.000 0.230 33 D C -0.556 175.755 176.300 0.018 0.000 1.143 33 D CA -0.162 53.872 54.000 0.058 0.000 0.834 33 D CB -0.013 40.824 40.800 0.061 0.000 0.944 33 D HN 0.289 nan 8.370 nan 0.000 0.504 34 E N 1.263 121.439 120.200 -0.039 0.000 2.465 34 E HA 0.079 4.429 4.350 0.001 0.000 0.260 34 E C 0.728 177.101 176.600 -0.379 0.000 0.980 34 E CA -0.027 56.296 56.400 -0.128 0.000 0.927 34 E CB 0.696 30.355 29.700 -0.069 0.000 0.934 34 E HN 0.303 nan 8.360 nan 0.000 0.459 35 S N 1.616 116.982 115.700 -0.557 0.000 2.626 35 S HA 0.069 4.539 4.470 0.001 0.000 0.257 35 S C 1.102 175.264 174.600 -0.731 0.000 1.288 35 S CA -0.160 57.319 58.200 -1.202 0.000 0.980 35 S CB 0.660 63.442 63.200 -0.696 0.000 0.975 35 S HN 0.530 nan 8.310 nan 0.000 0.577 36 T N 0.520 114.697 114.554 -0.628 0.000 2.759 36 T HA -0.007 4.344 4.350 0.001 0.000 0.269 36 T C 1.993 176.608 174.700 -0.142 0.000 1.042 36 T CA 1.477 63.446 62.100 -0.220 0.000 1.140 36 T CB -1.216 67.623 68.868 -0.049 0.000 0.864 36 T HN 0.832 nan 8.240 nan 0.000 0.455 37 G N 1.201 109.912 108.800 -0.148 0.000 2.394 37 G HA2 -0.141 3.820 3.960 0.001 0.000 0.215 37 G HA3 -0.141 3.820 3.960 0.001 0.000 0.215 37 G C 1.859 176.703 174.900 -0.093 0.000 1.165 37 G CA 0.903 45.947 45.100 -0.094 0.000 0.784 37 G HN 0.528 nan 8.290 nan 0.000 0.535 38 S N 0.729 116.352 115.700 -0.128 0.000 2.338 38 S HA -0.110 4.360 4.470 0.001 0.000 0.218 38 S C 2.181 176.737 174.600 -0.072 0.000 1.032 38 S CA 0.967 59.109 58.200 -0.096 0.000 0.999 38 S CB -0.307 62.826 63.200 -0.111 0.000 0.905 38 S HN 0.225 nan 8.310 nan 0.000 0.439 39 I N 2.349 122.866 120.570 -0.089 0.000 2.423 39 I HA -0.133 4.037 4.170 0.001 0.000 0.254 39 I C 2.204 178.304 176.117 -0.028 0.000 1.151 39 I CA 0.526 61.802 61.300 -0.039 0.000 1.421 39 I CB -0.814 37.172 38.000 -0.022 0.000 1.079 39 I HN 0.219 nan 8.210 nan 0.000 0.431 40 A N 0.421 123.218 122.820 -0.039 0.000 1.902 40 A HA -0.204 4.116 4.320 0.001 0.000 0.217 40 A C 2.283 179.850 177.584 -0.028 0.000 1.181 40 A CA 1.620 53.642 52.037 -0.025 0.000 0.623 40 A CB -0.528 18.455 19.000 -0.028 0.000 0.818 40 A HN 0.362 nan 8.150 nan 0.000 0.443 41 K N -0.351 120.029 120.400 -0.032 0.000 2.032 41 K HA -0.132 4.188 4.320 0.001 0.000 0.209 41 K C 2.095 178.677 176.600 -0.031 0.000 1.048 41 K CA 1.076 57.345 56.287 -0.029 0.000 0.927 41 K CB -0.456 32.028 32.500 -0.027 0.000 0.712 41 K HN 0.325 nan 8.250 nan 0.000 0.441 42 R N 1.168 121.650 120.500 -0.031 0.000 2.097 42 R HA -0.069 4.271 4.340 0.001 0.000 0.236 42 R C 2.598 178.865 176.300 -0.056 0.000 1.135 42 R CA 1.219 57.296 56.100 -0.038 0.000 0.934 42 R CB -1.226 29.051 30.300 -0.039 0.000 0.846 42 R HN 0.252 nan 8.270 nan 0.000 0.431 43 L N 1.020 122.212 121.223 -0.051 0.000 2.079 43 L HA -0.235 4.106 4.340 0.001 0.000 0.210 43 L C 2.884 179.712 176.870 -0.069 0.000 1.081 43 L CA 1.509 56.318 54.840 -0.053 0.000 0.752 43 L CB -0.570 41.485 42.059 -0.007 0.000 0.896 43 L HN 0.345 nan 8.230 nan 0.000 0.433 44 Q N 0.653 120.423 119.800 -0.051 0.000 2.030 44 Q HA -0.250 4.090 4.340 0.001 0.000 0.204 44 Q C 2.192 178.158 176.000 -0.058 0.000 0.986 44 Q CA 2.490 58.262 55.803 -0.050 0.000 0.843 44 Q CB -0.124 28.592 28.738 -0.037 0.000 0.904 44 Q HN 0.574 nan 8.270 nan 0.000 0.420 45 S N 0.386 116.055 115.700 -0.051 0.000 2.559 45 S HA -0.130 4.340 4.470 0.001 0.000 0.250 45 S C 1.391 175.954 174.600 -0.062 0.000 0.977 45 S CA 1.074 59.246 58.200 -0.047 0.000 0.958 45 S CB -0.709 62.470 63.200 -0.034 0.000 0.751 45 S HN 0.626 nan 8.310 nan 0.000 0.534 46 I N -4.185 116.331 120.570 -0.091 0.000 3.376 46 I HA 0.588 4.759 4.170 0.001 0.000 0.326 46 I C 0.606 176.624 176.117 -0.165 0.000 1.538 46 I CA -0.486 60.736 61.300 -0.129 0.000 0.989 46 I CB -0.055 37.846 38.000 -0.165 0.000 1.413 46 I HN 0.096 nan 8.210 nan 0.000 0.547 47 G N 2.018 110.745 108.800 -0.121 0.000 2.412 47 G HA2 -0.235 3.725 3.960 0.001 0.000 0.297 47 G HA3 -0.235 3.725 3.960 0.001 0.000 0.297 47 G C -0.035 174.774 174.900 -0.151 0.000 0.965 47 G CA 0.978 46.008 45.100 -0.117 0.000 1.134 47 G HN 0.554 nan 8.290 nan 0.000 0.511 48 T N 0.167 114.627 114.554 -0.158 0.000 2.812 48 T HA 0.400 4.751 4.350 0.001 0.000 0.282 48 T C 0.170 174.821 174.700 -0.082 0.000 0.990 48 T CA -0.614 61.381 62.100 -0.175 0.000 0.960 48 T CB 1.937 70.627 68.868 -0.296 0.000 0.948 48 T HN 0.404 nan 8.240 nan 0.000 0.438 49 E N 2.150 122.317 120.200 -0.054 0.000 2.413 49 E HA -0.026 4.324 4.350 0.001 0.000 0.263 49 E C 0.088 176.699 176.600 0.018 0.000 1.015 49 E CA -0.126 56.264 56.400 -0.016 0.000 0.916 49 E CB 0.380 30.074 29.700 -0.009 0.000 0.947 49 E HN 0.421 nan 8.360 nan 0.000 0.440 50 N N 2.897 121.610 118.700 0.022 0.000 2.968 50 N HA 0.015 4.756 4.740 0.001 0.000 0.271 50 N C -0.979 174.567 175.510 0.059 0.000 1.174 50 N CA -0.137 52.940 53.050 0.044 0.000 1.096 50 N CB 0.168 38.670 38.487 0.026 0.000 1.403 50 N HN 0.371 nan 8.380 nan 0.000 0.522 51 T N -1.852 112.751 114.554 0.081 0.000 2.923 51 T HA 0.266 4.616 4.350 0.001 0.000 0.281 51 T C 0.999 175.769 174.700 0.117 0.000 0.995 51 T CA -0.675 61.476 62.100 0.086 0.000 0.985 51 T CB 1.520 70.436 68.868 0.079 0.000 1.114 51 T HN 0.365 nan 8.240 nan 0.000 0.548 52 E N -0.170 120.099 120.200 0.114 0.000 2.072 52 E HA -0.153 4.198 4.350 0.001 0.000 0.190 52 E C 1.867 178.566 176.600 0.164 0.000 0.982 52 E CA 0.949 57.432 56.400 0.139 0.000 0.803 52 E CB -0.075 29.700 29.700 0.124 0.000 0.755 52 E HN 0.747 nan 8.360 nan 0.000 0.453 53 E N 1.196 121.485 120.200 0.149 0.000 2.085 53 E HA -0.207 4.144 4.350 0.001 0.000 0.194 53 E C 1.746 178.494 176.600 0.248 0.000 0.994 53 E CA 1.613 58.118 56.400 0.175 0.000 0.801 53 E CB -0.312 29.466 29.700 0.129 0.000 0.743 53 E HN 0.239 nan 8.360 nan 0.000 0.453 54 N N 0.326 119.169 118.700 0.239 0.000 2.104 54 N HA -0.133 4.608 4.740 0.001 0.000 0.190 54 N C 1.849 177.592 175.510 0.388 0.000 1.024 54 N CA 1.166 54.428 53.050 0.352 0.000 0.853 54 N CB -0.228 38.433 38.487 0.289 0.000 1.008 54 N HN 0.219 nan 8.380 nan 0.000 0.424 55 R N 0.733 121.400 120.500 0.279 0.000 2.066 55 R HA -0.009 4.332 4.340 0.001 0.000 0.232 55 R C 2.313 178.751 176.300 0.231 0.000 1.131 55 R CA 0.765 57.014 56.100 0.249 0.000 0.955 55 R CB -0.260 30.158 30.300 0.196 0.000 0.851 55 R HN 0.227 nan 8.270 nan 0.000 0.432 56 R N 0.248 120.903 120.500 0.257 0.000 2.083 56 R HA -0.186 4.155 4.340 0.001 0.000 0.237 56 R C 2.149 178.610 176.300 0.269 0.000 1.137 56 R CA 1.659 57.943 56.100 0.308 0.000 0.951 56 R CB -0.363 30.112 30.300 0.292 0.000 0.851 56 R HN 0.150 nan 8.270 nan 0.000 0.434 57 F N 0.383 120.414 119.950 0.135 0.000 2.134 57 F HA -0.261 4.266 4.527 0.001 0.000 0.299 57 F C 2.061 177.786 175.800 -0.127 0.000 1.097 57 F CA 1.621 59.655 58.000 0.057 0.000 1.264 57 F CB -0.596 38.475 39.000 0.118 0.000 1.001 57 F HN 0.089 nan 8.300 nan 0.000 0.479 58 Y N 1.056 121.171 120.300 -0.308 0.000 2.145 58 Y HA -0.166 4.385 4.550 0.001 0.000 0.286 58 Y C 2.490 178.077 175.900 -0.521 0.000 1.145 58 Y CA 1.785 59.496 58.100 -0.649 0.000 1.148 58 Y CB -0.681 37.494 38.460 -0.475 0.000 0.981 58 Y HN -0.113 nan 8.280 nan 0.000 0.507 59 R N 0.540 120.742 120.500 -0.497 0.000 2.096 59 R HA -0.173 4.167 4.340 0.001 0.000 0.235 59 R C 2.430 178.274 176.300 -0.760 0.000 1.127 59 R CA 1.677 57.356 56.100 -0.702 0.000 0.968 59 R CB -0.840 29.069 30.300 -0.652 0.000 0.861 59 R HN 0.622 nan 8.270 nan 0.000 0.440 60 Q N 0.350 119.854 119.800 -0.494 0.000 2.050 60 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 60 Q C 2.023 177.762 176.000 -0.435 0.000 0.980 60 Q CA 1.708 57.362 55.803 -0.247 0.000 0.840 60 Q CB -0.272 28.452 28.738 -0.024 0.000 0.898 60 Q HN 0.435 nan 8.270 nan 0.000 0.424 61 L N 0.314 121.133 121.223 -0.673 0.000 2.051 61 L HA -0.245 4.095 4.340 0.001 0.000 0.214 61 L C 2.147 178.709 176.870 -0.513 0.000 1.076 61 L CA 1.460 55.909 54.840 -0.652 0.000 0.758 61 L CB -0.146 41.415 42.059 -0.829 0.000 0.890 61 L HN 0.369 nan 8.230 nan 0.000 0.433 62 L N -0.995 119.822 121.223 -0.675 0.000 2.127 62 L HA -0.141 4.199 4.340 0.001 0.000 0.203 62 L C 2.383 178.949 176.870 -0.506 0.000 1.080 62 L CA 0.637 55.032 54.840 -0.742 0.000 0.768 62 L CB -0.308 41.163 42.059 -0.980 0.000 0.924 62 L HN 0.278 nan 8.230 nan 0.000 0.444 63 L N -0.285 120.675 121.223 -0.438 0.000 2.376 63 L HA -0.081 4.259 4.340 0.001 0.000 0.219 63 L C 1.804 178.607 176.870 -0.111 0.000 1.133 63 L CA 1.259 55.940 54.840 -0.265 0.000 0.816 63 L CB -0.608 41.248 42.059 -0.338 0.000 0.933 63 L HN 0.419 nan 8.230 nan 0.000 0.449 64 T N -3.458 111.028 114.554 -0.114 0.000 3.215 64 T HA 0.486 4.836 4.350 0.001 0.000 0.271 64 T C 0.619 175.310 174.700 -0.016 0.000 1.012 64 T CA -0.154 61.921 62.100 -0.041 0.000 0.899 64 T CB 0.155 69.001 68.868 -0.037 0.000 1.089 64 T HN 0.122 nan 8.240 nan 0.000 0.552 65 A N 2.510 125.342 122.820 0.020 0.000 2.492 65 A HA 0.429 4.750 4.320 0.001 0.000 0.236 65 A C 0.630 178.244 177.584 0.050 0.000 1.078 65 A CA -0.256 51.823 52.037 0.070 0.000 0.773 65 A CB -0.319 18.811 19.000 0.215 0.000 1.023 65 A HN 0.775 nan 8.150 nan 0.000 0.504 66 D N 0.177 120.598 120.400 0.036 0.000 2.341 66 D HA -0.043 4.597 4.640 0.001 0.000 0.235 66 D C 0.114 176.426 176.300 0.019 0.000 1.265 66 D CA 0.253 54.267 54.000 0.023 0.000 0.888 66 D CB 0.353 41.164 40.800 0.018 0.000 1.192 66 D HN 0.435 nan 8.370 nan 0.000 0.462 67 D N -0.138 120.271 120.400 0.015 0.000 2.392 67 D HA -0.083 4.557 4.640 0.001 0.000 0.228 67 D C 1.649 177.952 176.300 0.004 0.000 1.003 67 D CA 0.457 54.464 54.000 0.012 0.000 0.917 67 D CB -0.069 40.739 40.800 0.012 0.000 0.890 67 D HN 0.415 nan 8.370 nan 0.000 0.532 68 R N 0.104 120.602 120.500 -0.004 0.000 2.148 68 R HA -0.038 4.302 4.340 0.001 0.000 0.227 68 R C 2.166 178.449 176.300 -0.029 0.000 1.103 68 R CA 0.230 56.321 56.100 -0.015 0.000 0.983 68 R CB -0.227 30.060 30.300 -0.021 0.000 0.874 68 R HN 0.022 nan 8.270 nan 0.000 0.451 69 V N 1.220 121.111 119.914 -0.038 0.000 3.217 69 V HA -0.124 3.996 4.120 0.001 0.000 0.264 69 V C 0.907 176.997 176.094 -0.007 0.000 1.135 69 V CA 1.174 63.438 62.300 -0.061 0.000 1.142 69 V CB -0.361 31.407 31.823 -0.092 0.000 0.754 69 V HN 0.302 nan 8.190 nan 0.000 0.484 70 N N 1.735 120.440 118.700 0.008 0.000 2.018 70 N HA -0.116 4.625 4.740 0.001 0.000 0.196 70 N C -0.624 174.897 175.510 0.018 0.000 1.043 70 N CA 2.351 55.412 53.050 0.018 0.000 0.856 70 N CB -1.507 36.990 38.487 0.016 0.000 1.042 70 N HN 0.457 nan 8.380 nan 0.000 0.423 71 P HA 0.054 nan 4.420 nan 0.000 0.230 71 P C 0.253 177.569 177.300 0.028 0.000 1.158 71 P CA 1.015 64.125 63.100 0.017 0.000 0.769 71 P CB 0.175 31.883 31.700 0.014 0.000 0.807 72 A N -0.405 122.436 122.820 0.035 0.000 2.044 72 A HA 0.145 4.465 4.320 0.001 0.000 0.213 72 A C 1.194 178.849 177.584 0.119 0.000 1.169 72 A CA 0.406 52.491 52.037 0.080 0.000 0.724 72 A CB -0.191 18.837 19.000 0.048 0.000 0.840 72 A HN 0.019 nan 8.150 nan 0.000 0.463 73 I N 1.240 121.853 120.570 0.072 0.000 2.310 73 I HA 0.240 4.410 4.170 0.001 0.000 0.287 73 I C 1.434 177.553 176.117 0.004 0.000 1.073 73 I CA -0.225 61.112 61.300 0.061 0.000 1.216 73 I CB 0.078 38.139 38.000 0.101 0.000 1.415 73 I HN 0.165 nan 8.210 nan 0.000 0.480 74 G N 4.549 113.309 108.800 -0.067 0.000 2.551 74 G HA2 0.310 4.270 3.960 0.001 0.000 0.216 74 G HA3 0.310 4.270 3.960 0.001 0.000 0.216 74 G C 0.665 175.534 174.900 -0.052 0.000 1.137 74 G CA 0.469 45.522 45.100 -0.079 0.000 0.798 74 G HN 0.721 nan 8.290 nan 0.000 0.536 75 G N -1.850 106.930 108.800 -0.034 0.000 2.579 75 G HA2 0.514 4.474 3.960 0.001 0.000 0.292 75 G HA3 0.514 4.474 3.960 0.001 0.000 0.292 75 G C -2.045 172.941 174.900 0.143 0.000 1.484 75 G CA 0.078 45.240 45.100 0.103 0.000 0.813 75 G HN 0.867 nan 8.290 nan 0.000 0.515 76 V N 1.059 121.098 119.914 0.208 0.000 2.623 76 V HA 0.739 4.859 4.120 0.001 0.000 0.304 76 V C -0.770 175.353 176.094 0.047 0.000 1.054 76 V CA -0.972 61.393 62.300 0.108 0.000 0.882 76 V CB 1.238 33.064 31.823 0.005 0.000 1.002 76 V HN 0.743 nan 8.190 nan 0.000 0.424 77 I N 7.008 127.612 120.570 0.056 0.000 2.395 77 I HA 0.429 4.600 4.170 0.001 0.000 0.289 77 I C -0.200 175.857 176.117 -0.100 0.000 1.023 77 I CA -0.250 61.011 61.300 -0.065 0.000 1.350 77 I CB 1.160 39.188 38.000 0.047 0.000 1.409 77 I HN 0.448 nan 8.210 nan 0.000 0.507 78 L N 5.342 126.465 121.223 -0.166 0.000 2.319 78 L HA 0.523 4.863 4.340 0.001 0.000 0.267 78 L C -0.491 176.350 176.870 -0.048 0.000 1.011 78 L CA -0.783 53.984 54.840 -0.122 0.000 0.818 78 L CB 2.049 43.995 42.059 -0.188 0.000 1.316 78 L HN 0.405 nan 8.230 nan 0.000 0.432 79 F N -0.155 119.730 119.950 -0.109 0.000 2.377 79 F HA 0.240 4.767 4.527 0.001 0.000 0.328 79 F C 1.437 177.238 175.800 0.002 0.000 1.094 79 F CA -0.057 57.918 58.000 -0.042 0.000 1.093 79 F CB 0.833 39.834 39.000 0.001 0.000 1.214 79 F HN 0.535 nan 8.300 nan 0.000 0.518 80 H N 1.844 120.314 119.070 -1.000 0.000 2.267 80 H HA -0.260 4.297 4.556 0.001 0.000 0.291 80 H C 2.175 177.397 175.328 -0.177 0.000 1.094 80 H CA 2.765 58.495 56.048 -0.530 0.000 1.227 80 H CB -0.182 29.247 29.762 -0.555 0.000 1.351 80 H HN 0.826 nan 8.280 nan 0.000 0.483 81 E N -0.933 119.196 120.200 -0.118 0.000 2.035 81 E HA -0.247 4.104 4.350 0.001 0.000 0.204 81 E C 2.090 178.781 176.600 0.152 0.000 1.025 81 E CA 2.373 58.871 56.400 0.165 0.000 0.835 81 E CB -0.296 29.612 29.700 0.346 0.000 0.764 81 E HN 0.597 nan 8.360 nan 0.000 0.457 82 T N 1.637 116.289 114.554 0.163 0.000 2.699 82 T HA -0.222 4.129 4.350 0.001 0.000 0.268 82 T C 1.817 176.585 174.700 0.113 0.000 1.036 82 T CA 1.418 63.615 62.100 0.163 0.000 1.147 82 T CB -0.443 68.438 68.868 0.022 0.000 0.862 82 T HN 0.207 nan 8.240 nan 0.000 0.446 83 L N 0.068 121.212 121.223 -0.133 0.000 2.263 83 L HA -0.090 4.250 4.340 0.001 0.000 0.216 83 L C 0.997 177.558 176.870 -0.515 0.000 1.111 83 L CA 1.620 56.240 54.840 -0.366 0.000 0.773 83 L CB -0.488 41.196 42.059 -0.625 0.000 0.906 83 L HN 0.323 nan 8.230 nan 0.000 0.439 84 Y N -1.303 118.972 120.300 -0.043 0.000 2.636 84 Y HA 0.358 4.909 4.550 0.001 0.000 0.260 84 Y C 0.792 176.675 175.900 -0.029 0.000 1.177 84 Y CA -0.694 57.375 58.100 -0.051 0.000 1.209 84 Y CB -0.070 38.331 38.460 -0.099 0.000 1.166 84 Y HN 0.233 nan 8.280 nan 0.000 0.531 85 Q N 0.554 120.416 119.800 0.103 0.000 2.180 85 Q HA 0.523 4.863 4.340 0.001 0.000 0.241 85 Q C -0.580 175.130 176.000 -0.483 0.000 0.970 85 Q CA -0.874 54.906 55.803 -0.038 0.000 0.919 85 Q CB 1.826 30.683 28.738 0.198 0.000 1.222 85 Q HN 0.130 nan 8.270 nan 0.000 0.482 86 K N -0.127 119.894 120.400 -0.631 0.000 2.385 86 K HA 0.675 4.996 4.320 0.001 0.000 0.248 86 K C -1.150 174.958 176.600 -0.820 0.000 0.955 86 K CA -0.752 55.099 56.287 -0.727 0.000 0.816 86 K CB 1.958 34.271 32.500 -0.312 0.000 1.250 86 K HN 0.622 nan 8.250 nan 0.000 0.434 87 A N 0.848 123.284 122.820 -0.640 0.000 2.287 87 A HA 0.126 4.447 4.320 0.001 0.000 0.273 87 A C 0.430 177.937 177.584 -0.129 0.000 1.091 87 A CA -0.272 51.600 52.037 -0.276 0.000 0.817 87 A CB 0.104 19.055 19.000 -0.082 0.000 1.069 87 A HN 0.842 nan 8.150 nan 0.000 0.492 88 D N 0.468 120.851 120.400 -0.029 0.000 2.172 88 D HA -0.208 4.433 4.640 0.001 0.000 0.196 88 D C 1.055 177.348 176.300 -0.013 0.000 0.999 88 D CA 2.196 56.199 54.000 0.004 0.000 0.856 88 D CB -0.385 40.446 40.800 0.051 0.000 0.934 88 D HN 0.840 nan 8.370 nan 0.000 0.453 89 D N -1.361 119.027 120.400 -0.020 0.000 2.352 89 D HA 0.171 4.812 4.640 0.001 0.000 0.232 89 D C 1.478 177.757 176.300 -0.035 0.000 1.055 89 D CA 0.757 54.746 54.000 -0.018 0.000 0.891 89 D CB -0.033 40.762 40.800 -0.010 0.000 0.897 89 D HN 0.205 nan 8.370 nan 0.000 0.529 90 G N 0.251 109.014 108.800 -0.061 0.000 2.267 90 G HA2 -0.374 3.587 3.960 0.001 0.000 0.257 90 G HA3 -0.374 3.587 3.960 0.001 0.000 0.257 90 G C 0.441 175.287 174.900 -0.089 0.000 0.998 90 G CA -0.065 44.992 45.100 -0.071 0.000 0.620 90 G HN 0.432 nan 8.290 nan 0.000 0.529 91 R N 1.381 121.830 120.500 -0.086 0.000 2.537 91 R HA 0.363 4.703 4.340 0.001 0.000 0.280 91 R C -2.396 173.819 176.300 -0.141 0.000 1.058 91 R CA -1.292 54.760 56.100 -0.079 0.000 1.057 91 R CB 0.370 30.644 30.300 -0.043 0.000 0.973 91 R HN 0.151 nan 8.270 nan 0.000 0.438 92 P HA -0.034 nan 4.420 nan 0.000 0.271 92 P C 0.144 177.399 177.300 -0.076 0.000 1.216 92 P CA 0.039 63.060 63.100 -0.133 0.000 0.771 92 P CB 0.346 32.008 31.700 -0.063 0.000 0.864 93 F N 4.562 124.469 119.950 -0.072 0.000 2.085 93 F HA -0.180 4.348 4.527 0.001 0.000 0.299 93 F C -0.443 175.298 175.800 -0.099 0.000 1.096 93 F CA 2.005 59.950 58.000 -0.091 0.000 1.227 93 F CB -2.726 36.208 39.000 -0.109 0.000 0.983 93 F HN 0.453 nan 8.300 nan 0.000 0.482 94 P HA -0.208 nan 4.420 nan 0.000 0.218 94 P C 1.676 178.980 177.300 0.006 0.000 1.148 94 P CA 1.682 64.777 63.100 -0.009 0.000 0.822 94 P CB -0.142 31.518 31.700 -0.068 0.000 0.784 95 Q N -0.594 119.214 119.800 0.013 0.000 2.083 95 Q HA -0.102 4.238 4.340 0.001 0.000 0.198 95 Q C 1.957 177.972 176.000 0.024 0.000 0.969 95 Q CA 1.223 57.032 55.803 0.010 0.000 0.838 95 Q CB -0.412 28.325 28.738 -0.002 0.000 0.900 95 Q HN 0.018 nan 8.270 nan 0.000 0.436 96 V N 1.116 121.059 119.914 0.049 0.000 2.255 96 V HA -0.326 3.794 4.120 0.001 0.000 0.247 96 V C 2.249 178.366 176.094 0.037 0.000 1.051 96 V CA 1.913 64.246 62.300 0.056 0.000 1.018 96 V CB -0.544 31.349 31.823 0.116 0.000 0.641 96 V HN 0.404 nan 8.190 nan 0.000 0.445 97 I N -0.244 120.346 120.570 0.032 0.000 2.163 97 I HA -0.318 3.852 4.170 0.001 0.000 0.243 97 I C 2.591 178.719 176.117 0.019 0.000 1.085 97 I CA 2.106 63.414 61.300 0.012 0.000 1.347 97 I CB -0.412 37.582 38.000 -0.009 0.000 1.044 97 I HN 0.282 nan 8.210 nan 0.000 0.408 98 K N 0.808 121.218 120.400 0.017 0.000 2.211 98 K HA -0.146 4.174 4.320 0.001 0.000 0.203 98 K C 2.181 178.792 176.600 0.018 0.000 1.050 98 K CA 1.565 57.863 56.287 0.018 0.000 0.945 98 K CB 0.011 32.519 32.500 0.013 0.000 0.732 98 K HN 0.386 nan 8.250 nan 0.000 0.451 99 S N 0.063 115.774 115.700 0.018 0.000 2.489 99 S HA -0.018 4.453 4.470 0.001 0.000 0.228 99 S C 1.267 175.878 174.600 0.018 0.000 0.995 99 S CA 0.536 58.746 58.200 0.016 0.000 0.934 99 S CB 0.031 63.240 63.200 0.015 0.000 0.771 99 S HN 0.248 nan 8.310 nan 0.000 0.522 100 K N 0.738 121.151 120.400 0.021 0.000 2.387 100 K HA 0.342 4.662 4.320 0.001 0.000 0.198 100 K C 0.951 177.564 176.600 0.023 0.000 1.022 100 K CA 0.315 56.615 56.287 0.023 0.000 1.128 100 K CB 0.232 32.748 32.500 0.028 0.000 0.853 100 K HN 0.486 nan 8.250 nan 0.000 0.523 101 G N 0.913 109.726 108.800 0.022 0.000 2.132 101 G HA2 -0.206 3.754 3.960 0.001 0.000 0.234 101 G HA3 -0.206 3.754 3.960 0.001 0.000 0.234 101 G C 0.183 175.097 174.900 0.024 0.000 0.989 101 G CA -0.236 44.876 45.100 0.021 0.000 0.676 101 G HN 0.468 nan 8.290 nan 0.000 0.522 102 G N -1.242 107.577 108.800 0.030 0.000 2.454 102 G HA2 0.744 4.704 3.960 0.001 0.000 0.329 102 G HA3 0.744 4.704 3.960 0.001 0.000 0.329 102 G C -0.217 174.718 174.900 0.059 0.000 1.177 102 G CA -0.209 44.916 45.100 0.041 0.000 0.951 102 G HN 0.869 nan 8.290 nan 0.000 0.485 103 V N 0.531 120.505 119.914 0.100 0.000 2.567 103 V HA 0.308 4.428 4.120 0.001 0.000 0.289 103 V C 0.304 176.510 176.094 0.187 0.000 1.049 103 V CA -0.620 61.773 62.300 0.156 0.000 0.969 103 V CB 1.586 33.543 31.823 0.222 0.000 0.995 103 V HN 0.480 nan 8.190 nan 0.000 0.471 104 V N 3.422 123.368 119.914 0.053 0.000 2.461 104 V HA 0.650 4.771 4.120 0.001 0.000 0.275 104 V C 0.780 176.590 176.094 -0.474 0.000 1.047 104 V CA 0.012 62.236 62.300 -0.126 0.000 0.955 104 V CB 1.103 32.847 31.823 -0.130 0.000 0.988 104 V HN 1.020 nan 8.190 nan 0.000 0.471 105 G N 3.695 111.999 108.800 -0.828 0.000 2.448 105 G HA2 0.718 4.678 3.960 0.001 0.000 0.324 105 G HA3 0.718 4.678 3.960 0.001 0.000 0.324 105 G C -1.484 172.959 174.900 -0.762 0.000 1.203 105 G CA -0.542 43.584 45.100 -1.623 0.000 0.954 105 G HN 0.625 nan 8.290 nan 0.000 0.480 106 I N 0.255 120.446 120.570 -0.632 0.000 2.499 106 I HA 0.459 4.630 4.170 0.001 0.000 0.288 106 I C -0.085 175.858 176.117 -0.291 0.000 1.048 106 I CA -1.150 59.860 61.300 -0.483 0.000 1.062 106 I CB 1.911 39.469 38.000 -0.738 0.000 1.238 106 I HN 0.420 nan 8.210 nan 0.000 0.426 107 K N 6.406 126.698 120.400 -0.180 0.000 2.339 107 K HA 0.349 4.669 4.320 0.001 0.000 0.286 107 K C 0.283 176.850 176.600 -0.056 0.000 1.050 107 K CA -0.024 56.231 56.287 -0.053 0.000 0.956 107 K CB 1.013 33.533 32.500 0.033 0.000 0.990 107 K HN 0.632 nan 8.250 nan 0.000 0.475 108 V N -0.008 119.919 119.914 0.020 0.000 3.605 108 V HA 0.089 4.210 4.120 0.001 0.000 0.284 108 V C 0.119 176.217 176.094 0.006 0.000 1.386 108 V CA 0.104 62.467 62.300 0.105 0.000 1.053 108 V CB -0.561 31.439 31.823 0.294 0.000 0.857 108 V HN 0.860 nan 8.190 nan 0.000 0.436 109 D N 0.805 121.060 120.400 -0.242 0.000 2.339 109 D HA 0.200 4.841 4.640 0.001 0.000 0.245 109 D C 0.169 176.215 176.300 -0.422 0.000 1.115 109 D CA -0.205 53.349 54.000 -0.744 0.000 0.917 109 D CB 0.845 40.838 40.800 -1.345 0.000 1.192 109 D HN 0.273 nan 8.370 nan 0.000 0.428 110 K N 1.598 121.734 120.400 -0.440 0.000 2.965 110 K HA 0.434 4.754 4.320 0.001 0.000 0.216 110 K C 0.272 176.748 176.600 -0.207 0.000 1.164 110 K CA -0.348 55.812 56.287 -0.212 0.000 1.153 110 K CB 0.425 32.852 32.500 -0.123 0.000 1.045 110 K HN 0.757 nan 8.250 nan 0.000 0.460 111 G N 0.562 109.201 108.800 -0.268 0.000 2.829 111 G HA2 -0.248 3.712 3.960 0.001 0.000 0.628 111 G HA3 -0.248 3.712 3.960 0.001 0.000 0.628 111 G C -0.209 174.576 174.900 -0.192 0.000 1.412 111 G CA -0.516 44.464 45.100 -0.200 0.000 0.864 111 G HN 0.254 nan 8.290 nan 0.000 0.544 112 V N -1.755 118.084 119.914 -0.126 0.000 2.785 112 V HA 0.878 4.999 4.120 0.001 0.000 0.300 112 V C 0.979 177.044 176.094 -0.049 0.000 1.062 112 V CA 0.069 62.320 62.300 -0.081 0.000 1.029 112 V CB 1.189 32.979 31.823 -0.056 0.000 1.024 112 V HN 2.216 nan 8.190 nan 0.000 0.477 113 V N -0.319 119.580 119.914 -0.024 0.000 2.876 113 V HA 0.742 4.862 4.120 0.001 0.000 0.312 113 V C -2.704 173.391 176.094 0.002 0.000 1.085 113 V CA -2.286 60.008 62.300 -0.010 0.000 0.945 113 V CB 1.802 33.624 31.823 -0.001 0.000 1.017 113 V HN 0.885 nan 8.190 nan 0.000 0.428 114 P HA 0.244 nan 4.420 nan 0.000 0.271 114 P C -1.047 176.261 177.300 0.013 0.000 1.216 114 P CA -0.110 62.995 63.100 0.007 0.000 0.776 114 P CB 1.312 33.015 31.700 0.006 0.000 0.881 115 L N 3.341 124.573 121.223 0.016 0.000 2.272 115 L HA 0.403 4.744 4.340 0.001 0.000 0.284 115 L C 0.634 177.514 176.870 0.017 0.000 1.045 115 L CA -0.838 54.013 54.840 0.019 0.000 0.842 115 L CB -0.139 41.933 42.059 0.021 0.000 1.224 115 L HN 0.457 nan 8.230 nan 0.000 0.430 116 A N 3.241 126.071 122.820 0.016 0.000 2.555 116 A HA 0.434 4.754 4.320 0.001 0.000 0.233 116 A C 1.404 178.997 177.584 0.016 0.000 1.060 116 A CA 0.663 52.709 52.037 0.015 0.000 0.759 116 A CB -0.325 18.683 19.000 0.013 0.000 0.995 116 A HN 1.556 nan 8.150 nan 0.000 0.506 117 G N 0.690 109.500 108.800 0.016 0.000 2.184 117 G HA2 -0.155 3.805 3.960 0.001 0.000 0.264 117 G HA3 -0.155 3.805 3.960 0.001 0.000 0.264 117 G C 0.541 175.454 174.900 0.021 0.000 0.975 117 G CA 1.440 46.550 45.100 0.016 0.000 0.642 117 G HN 2.316 nan 8.290 nan 0.000 0.536 118 T N -2.447 112.122 114.554 0.024 0.000 2.949 118 T HA 0.588 4.939 4.350 0.001 0.000 0.287 118 T C 0.108 174.830 174.700 0.035 0.000 1.034 118 T CA -0.087 62.032 62.100 0.031 0.000 1.018 118 T CB 1.842 70.728 68.868 0.029 0.000 1.135 118 T HN 0.327 nan 8.240 nan 0.000 0.532 119 N N 0.481 119.210 118.700 0.048 0.000 3.050 119 N HA 0.309 5.050 4.740 0.001 0.000 0.289 119 N C 1.281 176.807 175.510 0.026 0.000 1.209 119 N CA 0.731 53.807 53.050 0.044 0.000 1.154 119 N CB -1.184 37.342 38.487 0.066 0.000 1.444 119 N HN 1.222 nan 8.380 nan 0.000 0.529 120 G N 0.925 109.737 108.800 0.020 0.000 2.198 120 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 120 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 120 G C -0.126 174.781 174.900 0.012 0.000 1.025 120 G CA 0.213 45.321 45.100 0.013 0.000 0.769 120 G HN 0.591 nan 8.290 nan 0.000 0.507 121 E N -0.108 120.101 120.200 0.016 0.000 2.280 121 E HA 0.668 5.018 4.350 0.001 0.000 0.264 121 E C 0.737 177.345 176.600 0.013 0.000 1.064 121 E CA 0.150 56.559 56.400 0.014 0.000 0.900 121 E CB 1.066 30.778 29.700 0.019 0.000 1.123 121 E HN 0.460 nan 8.360 nan 0.000 0.418 122 T N -2.135 112.427 114.554 0.013 0.000 2.838 122 T HA 0.580 4.930 4.350 0.001 0.000 0.292 122 T C -0.323 174.392 174.700 0.025 0.000 1.113 122 T CA -0.790 61.319 62.100 0.014 0.000 1.008 122 T CB 1.959 70.829 68.868 0.004 0.000 1.259 122 T HN 0.397 nan 8.240 nan 0.000 0.520 123 T N -0.284 114.290 114.554 0.032 0.000 2.804 123 T HA 0.781 5.132 4.350 0.001 0.000 0.290 123 T C -1.034 173.701 174.700 0.058 0.000 1.099 123 T CA -0.129 62.007 62.100 0.061 0.000 1.011 123 T CB 1.673 70.582 68.868 0.069 0.000 1.291 123 T HN 1.266 nan 8.240 nan 0.000 0.523 124 T N 0.378 115.005 114.554 0.121 0.000 2.906 124 T HA 0.698 5.048 4.350 0.001 0.000 0.295 124 T C -0.917 173.852 174.700 0.117 0.000 1.061 124 T CA -0.630 61.488 62.100 0.029 0.000 1.000 124 T CB 1.768 70.549 68.868 -0.146 0.000 1.103 124 T HN 0.831 nan 8.240 nan 0.000 0.486 125 Q N 1.293 121.048 119.800 -0.075 0.000 2.240 125 Q HA 0.762 5.103 4.340 0.001 0.000 0.260 125 Q C 0.594 176.477 176.000 -0.196 0.000 1.018 125 Q CA -0.923 54.886 55.803 0.010 0.000 0.898 125 Q CB 1.604 30.343 28.738 0.002 0.000 1.301 125 Q HN 1.268 nan 8.270 nan 0.000 0.469 126 G N -0.407 108.440 108.800 0.079 0.000 2.559 126 G HA2 -0.150 3.811 3.960 0.001 0.000 0.202 126 G HA3 -0.150 3.811 3.960 0.001 0.000 0.202 126 G C 0.388 175.511 174.900 0.372 0.000 0.992 126 G CA -0.052 45.096 45.100 0.080 0.000 0.764 126 G HN 0.485 nan 8.290 nan 0.000 0.525 127 L N 0.768 122.239 121.223 0.413 0.000 2.217 127 L HA 0.164 4.504 4.340 0.001 0.000 0.211 127 L C 0.605 177.577 176.870 0.171 0.000 1.107 127 L CA 0.396 55.408 54.840 0.287 0.000 0.783 127 L CB -0.314 41.860 42.059 0.191 0.000 0.919 127 L HN 0.076 nan 8.230 nan 0.000 0.442 128 D N 1.281 121.761 120.400 0.133 0.000 2.487 128 D HA 0.135 4.775 4.640 0.001 0.000 0.243 128 D C 1.254 177.599 176.300 0.075 0.000 1.154 128 D CA 1.174 55.224 54.000 0.085 0.000 0.876 128 D CB 0.739 41.575 40.800 0.060 0.000 1.161 128 D HN 0.298 nan 8.370 nan 0.000 0.478 129 G N 2.096 110.931 108.800 0.058 0.000 2.233 129 G HA2 -0.340 3.620 3.960 0.001 0.000 0.270 129 G HA3 -0.340 3.620 3.960 0.001 0.000 0.270 129 G C 1.008 175.943 174.900 0.059 0.000 1.011 129 G CA 0.566 45.692 45.100 0.042 0.000 0.762 129 G HN 0.506 nan 8.290 nan 0.000 0.511 130 L N 0.875 122.159 121.223 0.101 0.000 2.083 130 L HA 0.095 4.435 4.340 0.001 0.000 0.209 130 L C 2.728 179.667 176.870 0.115 0.000 1.083 130 L CA 2.956 57.883 54.840 0.146 0.000 0.752 130 L CB -0.783 41.400 42.059 0.208 0.000 0.899 130 L HN 0.390 nan 8.230 nan 0.000 0.433 131 S N -0.525 115.222 115.700 0.078 0.000 2.348 131 S HA -0.177 4.293 4.470 0.001 0.000 0.221 131 S C 1.863 176.484 174.600 0.036 0.000 1.033 131 S CA 1.416 59.650 58.200 0.057 0.000 1.010 131 S CB -0.351 62.874 63.200 0.040 0.000 0.891 131 S HN 0.679 nan 8.310 nan 0.000 0.442 132 E N 1.376 121.586 120.200 0.016 0.000 2.153 132 E HA -0.134 4.216 4.350 0.001 0.000 0.194 132 E C 2.159 178.728 176.600 -0.052 0.000 0.988 132 E CA 0.763 57.155 56.400 -0.013 0.000 0.811 132 E CB -0.520 29.168 29.700 -0.020 0.000 0.746 132 E HN 0.563 nan 8.360 nan 0.000 0.466 133 R N 0.278 120.749 120.500 -0.049 0.000 2.075 133 R HA -0.008 4.332 4.340 0.001 0.000 0.232 133 R C 2.585 178.793 176.300 -0.152 0.000 1.126 133 R CA 1.527 57.523 56.100 -0.172 0.000 0.963 133 R CB -0.493 29.787 30.300 -0.034 0.000 0.858 133 R HN 0.190 nan 8.270 nan 0.000 0.435 134 C N 0.159 119.515 119.300 0.093 0.000 2.446 134 C HA -0.031 4.429 4.460 0.001 0.000 0.277 134 C C 2.928 177.983 174.990 0.109 0.000 1.275 134 C CA 0.691 59.830 59.018 0.202 0.000 1.727 134 C CB -0.919 26.924 27.740 0.171 0.000 2.010 134 C HN 0.593 nan 8.230 nan 0.000 0.486 135 A N 0.044 122.889 122.820 0.042 0.000 1.908 135 A HA -0.278 4.043 4.320 0.001 0.000 0.218 135 A C 2.073 179.665 177.584 0.015 0.000 1.181 135 A CA 2.329 54.383 52.037 0.027 0.000 0.627 135 A CB -0.656 18.350 19.000 0.010 0.000 0.818 135 A HN 0.597 nan 8.150 nan 0.000 0.445 136 Q N -1.318 118.454 119.800 -0.046 0.000 2.083 136 Q HA -0.137 4.204 4.340 0.001 0.000 0.198 136 Q C 1.725 177.738 176.000 0.022 0.000 0.969 136 Q CA 1.870 57.639 55.803 -0.057 0.000 0.838 136 Q CB -0.569 28.074 28.738 -0.158 0.000 0.900 136 Q HN 0.681 nan 8.270 nan 0.000 0.436 137 Y N 0.350 120.697 120.300 0.077 0.000 2.274 137 Y HA -0.131 4.420 4.550 0.001 0.000 0.290 137 Y C 2.164 178.063 175.900 -0.001 0.000 1.145 137 Y CA 1.438 59.558 58.100 0.032 0.000 1.203 137 Y CB -0.525 37.947 38.460 0.020 0.000 0.984 137 Y HN 0.120 nan 8.280 nan 0.000 0.533 138 K N 0.997 121.497 120.400 0.167 0.000 2.002 138 K HA -0.152 4.169 4.320 0.001 0.000 0.209 138 K C 1.860 178.501 176.600 0.068 0.000 1.048 138 K CA 1.687 58.031 56.287 0.095 0.000 0.930 138 K CB -0.233 32.313 32.500 0.076 0.000 0.714 138 K HN 0.123 nan 8.250 nan 0.000 0.438 139 K N 0.225 120.664 120.400 0.064 0.000 2.152 139 K HA -0.120 4.200 4.320 0.001 0.000 0.206 139 K C 0.586 177.218 176.600 0.053 0.000 1.048 139 K CA 1.487 57.803 56.287 0.050 0.000 0.933 139 K CB -0.097 32.429 32.500 0.044 0.000 0.721 139 K HN 0.265 nan 8.250 nan 0.000 0.447 140 D N -0.780 119.663 120.400 0.073 0.000 2.370 140 D HA 0.077 4.718 4.640 0.001 0.000 0.230 140 D C 0.964 177.256 176.300 -0.014 0.000 1.143 140 D CA 0.546 54.575 54.000 0.049 0.000 0.834 140 D CB 0.800 41.657 40.800 0.095 0.000 0.944 140 D HN 0.433 nan 8.370 nan 0.000 0.504 141 G N 0.300 109.100 108.800 -0.000 0.000 2.238 141 G HA2 -0.195 3.765 3.960 0.001 0.000 0.217 141 G HA3 -0.195 3.765 3.960 0.001 0.000 0.217 141 G C 0.603 175.479 174.900 -0.041 0.000 0.996 141 G CA -0.052 45.034 45.100 -0.024 0.000 0.632 141 G HN 0.592 nan 8.290 nan 0.000 0.503 142 A N 0.259 123.047 122.820 -0.053 0.000 2.388 142 A HA 0.610 4.931 4.320 0.001 0.000 0.257 142 A C 0.737 178.302 177.584 -0.031 0.000 1.095 142 A CA 0.800 52.773 52.037 -0.107 0.000 0.791 142 A CB 0.408 19.304 19.000 -0.172 0.000 1.029 142 A HN 0.180 nan 8.150 nan 0.000 0.489 143 D N -0.181 120.207 120.400 -0.020 0.000 2.500 143 D HA 0.212 4.852 4.640 0.001 0.000 0.218 143 D C -0.535 175.876 176.300 0.185 0.000 1.140 143 D CA 0.738 54.792 54.000 0.089 0.000 0.830 143 D CB 0.495 41.370 40.800 0.125 0.000 1.055 143 D HN 0.534 nan 8.370 nan 0.000 0.512 144 F N 0.270 120.224 119.950 0.006 0.000 2.645 144 F HA 0.767 5.295 4.527 0.001 0.000 0.310 144 F C -1.616 174.199 175.800 0.024 0.000 1.102 144 F CA -1.377 56.630 58.000 0.013 0.000 0.952 144 F CB 1.152 40.151 39.000 -0.003 0.000 1.326 144 F HN -0.182 nan 8.300 nan 0.000 0.456 145 A N 2.124 125.109 122.820 0.274 0.000 2.437 145 A HA 0.884 5.204 4.320 0.001 0.000 0.292 145 A C -1.557 176.265 177.584 0.397 0.000 1.173 145 A CA -0.883 51.270 52.037 0.194 0.000 0.785 145 A CB 2.033 21.199 19.000 0.277 0.000 1.351 145 A HN 0.892 nan 8.150 nan 0.000 0.431 146 K N 0.623 121.199 120.400 0.294 0.000 2.535 146 K HA 0.346 4.667 4.320 0.001 0.000 0.251 146 K C -2.437 174.220 176.600 0.095 0.000 0.942 146 K CA -0.300 56.142 56.287 0.257 0.000 0.798 146 K CB 1.888 34.502 32.500 0.189 0.000 1.267 146 K HN 0.828 nan 8.250 nan 0.000 0.434 147 W N 6.506 127.617 121.300 -0.316 0.000 2.756 147 W HA 0.402 5.063 4.660 0.001 0.000 0.333 147 W C -1.453 174.894 176.519 -0.286 0.000 1.025 147 W CA -0.620 56.395 57.345 -0.551 0.000 1.246 147 W CB 1.166 29.730 29.460 -1.493 0.000 1.358 147 W HN 0.734 nan 8.180 nan 0.000 0.444 148 R N 5.181 125.606 120.500 -0.126 0.000 2.294 148 R HA 0.615 4.956 4.340 0.001 0.000 0.319 148 R C -1.181 175.112 176.300 -0.011 0.000 0.984 148 R CA 0.014 56.102 56.100 -0.020 0.000 0.861 148 R CB 0.956 31.221 30.300 -0.057 0.000 1.104 148 R HN 0.458 nan 8.270 nan 0.000 0.451 149 C N 3.965 123.325 119.300 0.101 0.000 2.435 149 C HA 0.625 5.086 4.460 0.001 0.000 0.333 149 C C -0.653 174.360 174.990 0.039 0.000 1.202 149 C CA -0.521 58.556 59.018 0.098 0.000 1.830 149 C CB 1.615 29.440 27.740 0.141 0.000 2.326 149 C HN 0.582 nan 8.230 nan 0.000 0.507 150 V N 5.085 125.012 119.914 0.022 0.000 2.531 150 V HA 0.585 4.705 4.120 0.001 0.000 0.301 150 V C -0.810 175.288 176.094 0.007 0.000 1.034 150 V CA -0.492 61.813 62.300 0.009 0.000 0.865 150 V CB 1.457 33.278 31.823 -0.004 0.000 0.995 150 V HN 0.557 nan 8.190 nan 0.000 0.424 151 L N 4.510 125.734 121.223 0.001 0.000 2.354 151 L HA 0.699 5.040 4.340 0.001 0.000 0.269 151 L C -0.238 176.622 176.870 -0.017 0.000 1.005 151 L CA -0.738 54.099 54.840 -0.005 0.000 0.819 151 L CB 2.058 44.112 42.059 -0.008 0.000 1.311 151 L HN 0.847 nan 8.230 nan 0.000 0.423 152 K N 1.760 122.148 120.400 -0.021 0.000 2.324 152 K HA 0.698 5.019 4.320 0.001 0.000 0.253 152 K C -0.945 175.618 176.600 -0.061 0.000 0.932 152 K CA -0.630 55.636 56.287 -0.034 0.000 0.799 152 K CB 2.127 34.617 32.500 -0.017 0.000 1.154 152 K HN 0.410 nan 8.250 nan 0.000 0.425 153 I N 2.735 123.230 120.570 -0.125 0.000 2.416 153 I HA 0.343 4.514 4.170 0.001 0.000 0.288 153 I C 0.500 176.547 176.117 -0.118 0.000 1.051 153 I CA 0.207 61.388 61.300 -0.198 0.000 1.375 153 I CB 1.124 38.800 38.000 -0.541 0.000 1.407 153 I HN 0.991 nan 8.210 nan 0.000 0.516 154 G N 4.031 112.785 108.800 -0.077 0.000 2.706 154 G HA2 0.312 4.272 3.960 0.001 0.000 0.307 154 G HA3 0.312 4.272 3.960 0.001 0.000 0.307 154 G C 0.178 175.037 174.900 -0.069 0.000 1.307 154 G CA -0.259 44.807 45.100 -0.056 0.000 0.790 154 G HN 0.490 nan 8.290 nan 0.000 0.503 155 E N 0.208 120.325 120.200 -0.138 0.000 2.033 155 E HA -0.171 4.179 4.350 0.001 0.000 0.199 155 E C 1.111 177.649 176.600 -0.103 0.000 1.011 155 E CA 2.357 58.622 56.400 -0.225 0.000 0.815 155 E CB -0.736 28.646 29.700 -0.531 0.000 0.755 155 E HN 0.736 nan 8.360 nan 0.000 0.451 156 H N -0.406 118.666 119.070 0.004 0.000 2.475 156 H HA 0.444 5.001 4.556 0.001 0.000 0.276 156 H C -0.513 174.818 175.328 0.005 0.000 1.126 156 H CA -0.022 56.029 56.048 0.006 0.000 1.023 156 H CB 0.370 30.136 29.762 0.007 0.000 1.669 156 H HN 0.242 nan 8.280 nan 0.000 0.573 157 T N -1.882 112.714 114.554 0.071 0.000 2.900 157 T HA 0.387 4.738 4.350 0.001 0.000 0.295 157 T C -3.132 171.574 174.700 0.011 0.000 1.044 157 T CA -2.660 59.463 62.100 0.038 0.000 0.995 157 T CB 2.718 71.594 68.868 0.014 0.000 1.072 157 T HN -0.193 nan 8.240 nan 0.000 0.473 158 P HA 0.273 nan 4.420 nan 0.000 0.276 158 P C 0.073 177.395 177.300 0.035 0.000 1.230 158 P CA -0.333 62.778 63.100 0.017 0.000 0.776 158 P CB 0.567 32.270 31.700 0.006 0.000 0.888 159 S N 2.006 117.728 115.700 0.037 0.000 2.632 159 S HA 0.437 4.907 4.470 0.001 0.000 0.267 159 S C 1.488 176.105 174.600 0.027 0.000 1.276 159 S CA -0.012 58.212 58.200 0.040 0.000 0.998 159 S CB 0.666 63.889 63.200 0.039 0.000 0.953 159 S HN 0.433 nan 8.310 nan 0.000 0.547 160 A N 1.197 124.031 122.820 0.024 0.000 1.883 160 A HA -0.049 4.272 4.320 0.001 0.000 0.217 160 A C 2.090 179.682 177.584 0.014 0.000 1.186 160 A CA 1.533 53.581 52.037 0.017 0.000 0.624 160 A CB -1.142 17.866 19.000 0.015 0.000 0.822 160 A HN 0.898 nan 8.150 nan 0.000 0.444 161 L N -0.729 120.503 121.223 0.015 0.000 2.012 161 L HA -0.242 4.098 4.340 0.001 0.000 0.210 161 L C 2.908 179.788 176.870 0.016 0.000 1.073 161 L CA 1.909 56.758 54.840 0.015 0.000 0.748 161 L CB -0.666 41.402 42.059 0.016 0.000 0.891 161 L HN 0.453 nan 8.230 nan 0.000 0.431 162 A N 0.226 123.057 122.820 0.018 0.000 1.883 162 A HA -0.254 4.066 4.320 0.001 0.000 0.217 162 A C 2.096 179.687 177.584 0.013 0.000 1.186 162 A CA 2.031 54.079 52.037 0.018 0.000 0.624 162 A CB -0.759 18.252 19.000 0.018 0.000 0.822 162 A HN 0.524 nan 8.150 nan 0.000 0.444 163 I N -0.974 119.601 120.570 0.008 0.000 2.179 163 I HA -0.285 3.886 4.170 0.001 0.000 0.242 163 I C 2.764 178.878 176.117 -0.004 0.000 1.088 163 I CA 1.819 63.118 61.300 -0.001 0.000 1.357 163 I CB -0.325 37.673 38.000 -0.003 0.000 1.051 163 I HN 0.512 nan 8.210 nan 0.000 0.409 164 M N 0.893 120.494 119.600 0.002 0.000 2.059 164 M HA -0.271 4.210 4.480 0.001 0.000 0.259 164 M C 2.294 178.596 176.300 0.003 0.000 1.072 164 M CA 2.248 57.549 55.300 0.002 0.000 1.117 164 M CB -0.258 32.346 32.600 0.008 0.000 1.320 164 M HN 0.103 nan 8.290 nan 0.000 0.408 165 E N 0.551 120.757 120.200 0.011 0.000 2.110 165 E HA -0.188 4.162 4.350 0.001 0.000 0.193 165 E C 1.362 177.969 176.600 0.013 0.000 0.988 165 E CA 2.249 58.659 56.400 0.016 0.000 0.804 165 E CB -0.499 29.218 29.700 0.027 0.000 0.745 165 E HN 0.703 nan 8.360 nan 0.000 0.458 166 N N -0.727 117.982 118.700 0.014 0.000 2.270 166 N HA -0.046 4.694 4.740 0.001 0.000 0.181 166 N C 1.615 177.109 175.510 -0.026 0.000 1.016 166 N CA 0.679 53.742 53.050 0.021 0.000 0.870 166 N CB -0.092 38.414 38.487 0.031 0.000 0.979 166 N HN 0.276 nan 8.380 nan 0.000 0.431 167 A N 1.108 123.901 122.820 -0.045 0.000 1.929 167 A HA -0.114 4.206 4.320 0.001 0.000 0.216 167 A C 1.951 179.460 177.584 -0.125 0.000 1.176 167 A CA 1.272 53.256 52.037 -0.088 0.000 0.628 167 A CB -0.507 18.450 19.000 -0.071 0.000 0.816 167 A HN 0.237 nan 8.150 nan 0.000 0.444 168 N N -0.446 118.201 118.700 -0.088 0.000 2.216 168 N HA -0.104 4.637 4.740 0.001 0.000 0.183 168 N C 1.474 176.843 175.510 -0.234 0.000 1.017 168 N CA 1.432 54.414 53.050 -0.112 0.000 0.861 168 N CB -0.197 38.291 38.487 0.003 0.000 0.986 168 N HN 0.129 nan 8.380 nan 0.000 0.428 169 V N 0.245 120.060 119.914 -0.165 0.000 2.548 169 V HA -0.020 4.101 4.120 0.001 0.000 0.249 169 V C 1.983 177.806 176.094 -0.452 0.000 1.055 169 V CA 1.032 63.197 62.300 -0.225 0.000 1.065 169 V CB -0.300 31.505 31.823 -0.030 0.000 0.681 169 V HN 0.340 nan 8.190 nan 0.000 0.462 170 L N -0.061 120.945 121.223 -0.362 0.000 2.131 170 L HA -0.112 4.228 4.340 0.001 0.000 0.210 170 L C 2.686 179.363 176.870 -0.322 0.000 1.092 170 L CA 1.529 56.149 54.840 -0.367 0.000 0.759 170 L CB -0.705 41.238 42.059 -0.193 0.000 0.903 170 L HN 0.420 nan 8.230 nan 0.000 0.435 171 A N -0.330 122.245 122.820 -0.408 0.000 1.898 171 A HA -0.151 4.169 4.320 0.001 0.000 0.216 171 A C 2.366 179.615 177.584 -0.559 0.000 1.181 171 A CA 1.025 52.755 52.037 -0.512 0.000 0.620 171 A CB -0.330 18.230 19.000 -0.733 0.000 0.819 171 A HN 0.215 nan 8.150 nan 0.000 0.442 172 R N -1.217 118.924 120.500 -0.598 0.000 2.083 172 R HA -0.182 4.159 4.340 0.001 0.000 0.237 172 R C 2.096 178.240 176.300 -0.260 0.000 1.137 172 R CA 1.855 57.750 56.100 -0.342 0.000 0.951 172 R CB -1.248 28.911 30.300 -0.234 0.000 0.851 172 R HN 0.779 nan 8.270 nan 0.000 0.434 173 Y N 1.226 121.210 120.300 -0.527 0.000 2.128 173 Y HA -0.214 4.336 4.550 0.001 0.000 0.284 173 Y C 2.228 177.974 175.900 -0.257 0.000 1.154 173 Y CA 1.451 59.244 58.100 -0.511 0.000 1.149 173 Y CB -0.700 37.135 38.460 -1.041 0.000 0.976 173 Y HN 0.049 nan 8.280 nan 0.000 0.505 174 A N -0.305 122.074 122.820 -0.736 0.000 1.877 174 A HA -0.206 4.114 4.320 0.001 0.000 0.216 174 A C 2.559 179.945 177.584 -0.330 0.000 1.186 174 A CA 2.115 53.755 52.037 -0.661 0.000 0.620 174 A CB -1.569 17.186 19.000 -0.407 0.000 0.822 174 A HN 0.583 nan 8.150 nan 0.000 0.443 175 S N -0.252 115.323 115.700 -0.210 0.000 2.353 175 S HA -0.168 4.303 4.470 0.001 0.000 0.222 175 S C 1.920 176.483 174.600 -0.061 0.000 1.035 175 S CA 1.661 59.815 58.200 -0.075 0.000 1.025 175 S CB -0.554 62.643 63.200 -0.005 0.000 0.902 175 S HN 0.480 nan 8.310 nan 0.000 0.440 176 I N 0.984 121.512 120.570 -0.071 0.000 2.264 176 I HA -0.236 3.934 4.170 0.001 0.000 0.248 176 I C 2.579 178.684 176.117 -0.021 0.000 1.111 176 I CA 0.921 62.209 61.300 -0.020 0.000 1.382 176 I CB -0.584 37.425 38.000 0.016 0.000 1.060 176 I HN 0.447 nan 8.210 nan 0.000 0.418 177 C N 0.402 119.649 119.300 -0.089 0.000 2.442 177 C HA -0.181 4.279 4.460 0.001 0.000 0.279 177 C C 2.799 177.775 174.990 -0.023 0.000 1.237 177 C CA 0.806 59.788 59.018 -0.059 0.000 1.722 177 C CB -1.146 26.486 27.740 -0.180 0.000 2.056 177 C HN 0.512 nan 8.230 nan 0.000 0.469 178 Q N 0.074 119.849 119.800 -0.042 0.000 2.297 178 Q HA -0.221 4.119 4.340 0.001 0.000 0.208 178 Q C 2.172 178.179 176.000 0.012 0.000 0.981 178 Q CA 1.053 56.859 55.803 0.005 0.000 0.876 178 Q CB -0.260 28.494 28.738 0.026 0.000 0.921 178 Q HN 0.674 nan 8.270 nan 0.000 0.446 179 Q N 0.186 119.990 119.800 0.007 0.000 2.297 179 Q HA -0.019 4.322 4.340 0.001 0.000 0.204 179 Q C 0.765 176.776 176.000 0.018 0.000 0.962 179 Q CA 0.827 56.637 55.803 0.012 0.000 0.879 179 Q CB 0.172 28.919 28.738 0.015 0.000 0.947 179 Q HN 0.452 nan 8.270 nan 0.000 0.462 180 N N -0.540 118.176 118.700 0.027 0.000 2.275 180 N HA 0.124 4.865 4.740 0.001 0.000 0.236 180 N C 0.228 175.764 175.510 0.043 0.000 1.154 180 N CA 0.549 53.621 53.050 0.037 0.000 0.866 180 N CB 1.302 39.820 38.487 0.052 0.000 1.093 180 N HN 0.221 nan 8.380 nan 0.000 0.515 181 G N 1.358 110.180 108.800 0.037 0.000 2.221 181 G HA2 -0.231 3.729 3.960 0.001 0.000 0.265 181 G HA3 -0.231 3.729 3.960 0.001 0.000 0.265 181 G C -0.168 174.770 174.900 0.063 0.000 1.041 181 G CA -0.067 45.060 45.100 0.045 0.000 0.807 181 G HN 0.263 nan 8.290 nan 0.000 0.502 182 I N 0.555 121.163 120.570 0.064 0.000 2.378 182 I HA 0.336 4.506 4.170 0.001 0.000 0.291 182 I C 0.744 176.907 176.117 0.078 0.000 0.992 182 I CA -1.281 60.069 61.300 0.083 0.000 1.154 182 I CB 1.603 39.657 38.000 0.090 0.000 1.315 182 I HN -0.136 nan 8.210 nan 0.000 0.448 183 V N 9.220 129.207 119.914 0.122 0.000 2.470 183 V HA 0.167 4.287 4.120 0.001 0.000 0.276 183 V C -1.881 174.275 176.094 0.103 0.000 1.040 183 V CA -1.011 61.347 62.300 0.098 0.000 1.008 183 V CB 0.868 32.749 31.823 0.097 0.000 0.990 183 V HN 0.568 nan 8.190 nan 0.000 0.477 184 P HA 0.382 nan 4.420 nan 0.000 0.293 184 P C -0.671 176.659 177.300 0.051 0.000 1.300 184 P CA -0.341 62.720 63.100 -0.065 0.000 0.792 184 P CB 1.295 32.723 31.700 -0.453 0.000 0.925 185 I N 3.987 124.697 120.570 0.233 0.000 2.297 185 I HA 0.151 4.321 4.170 0.001 0.000 0.291 185 I C 0.283 176.549 176.117 0.248 0.000 1.033 185 I CA -0.927 60.469 61.300 0.160 0.000 1.253 185 I CB 1.448 39.544 38.000 0.161 0.000 1.396 185 I HN 0.024 nan 8.210 nan 0.000 0.476 186 V N 6.715 126.703 119.914 0.122 0.000 2.408 186 V HA 0.136 4.256 4.120 0.001 0.000 0.267 186 V C 0.402 176.526 176.094 0.050 0.000 1.047 186 V CA -0.317 62.050 62.300 0.112 0.000 0.937 186 V CB 0.949 32.745 31.823 -0.046 0.000 0.999 186 V HN 0.713 nan 8.190 nan 0.000 0.472 187 E N 8.196 128.448 120.200 0.087 0.000 2.183 187 E HA 0.349 4.699 4.350 0.001 0.000 0.250 187 E C -2.561 174.069 176.600 0.051 0.000 0.901 187 E CA -1.897 54.537 56.400 0.056 0.000 0.741 187 E CB 1.837 31.581 29.700 0.073 0.000 1.182 187 E HN 0.476 nan 8.360 nan 0.000 0.425 188 P HA 0.173 nan 4.420 nan 0.000 0.207 188 P C -0.711 176.597 177.300 0.014 0.000 1.873 188 P CA -0.345 62.760 63.100 0.008 0.000 1.100 188 P CB 0.066 31.747 31.700 -0.032 0.000 1.831 189 E N 2.923 123.139 120.200 0.026 0.000 2.376 189 E HA 0.136 4.487 4.350 0.001 0.000 0.266 189 E C -0.617 175.991 176.600 0.013 0.000 1.009 189 E CA -0.286 56.130 56.400 0.027 0.000 0.902 189 E CB 0.358 30.077 29.700 0.032 0.000 0.972 189 E HN 0.345 nan 8.360 nan 0.000 0.439 190 I N 5.967 126.544 120.570 0.011 0.000 2.337 190 I HA 0.100 4.271 4.170 0.001 0.000 0.285 190 I C -0.388 175.721 176.117 -0.012 0.000 1.041 190 I CA -1.079 60.216 61.300 -0.008 0.000 1.199 190 I CB 0.669 38.659 38.000 -0.016 0.000 1.370 190 I HN 0.531 nan 8.210 nan 0.000 0.470 191 L N 10.061 131.274 121.223 -0.017 0.000 2.573 191 L HA -0.039 4.301 4.340 0.001 0.000 0.290 191 L C -0.934 175.914 176.870 -0.036 0.000 1.247 191 L CA -0.403 54.421 54.840 -0.027 0.000 0.876 191 L CB -0.178 41.871 42.059 -0.018 0.000 1.123 191 L HN 0.436 nan 8.230 nan 0.000 0.505 192 P HA -0.028 nan 4.420 nan 0.000 0.236 192 P C -0.219 176.980 177.300 -0.169 0.000 1.177 192 P CA -0.013 62.961 63.100 -0.209 0.000 0.773 192 P CB 0.207 31.562 31.700 -0.576 0.000 0.878 193 D N 1.191 121.537 120.400 -0.091 0.000 2.478 193 D HA 0.275 4.916 4.640 0.001 0.000 0.234 193 D C 1.356 177.739 176.300 0.138 0.000 1.154 193 D CA 1.761 55.773 54.000 0.019 0.000 0.874 193 D CB 0.367 41.188 40.800 0.035 0.000 1.198 193 D HN 0.225 nan 8.370 nan 0.000 0.455 194 G N 1.608 110.472 108.800 0.106 0.000 2.408 194 G HA2 -0.069 3.891 3.960 0.001 0.000 0.682 194 G HA3 -0.069 3.891 3.960 0.001 0.000 0.682 194 G C -0.484 174.434 174.900 0.031 0.000 1.303 194 G CA -0.044 45.147 45.100 0.151 0.000 0.966 194 G HN 0.527 nan 8.290 nan 0.000 0.560 195 D N -0.883 119.544 120.400 0.046 0.000 2.501 195 D HA 0.093 4.734 4.640 0.001 0.000 0.224 195 D C 0.819 177.085 176.300 -0.058 0.000 1.202 195 D CA 0.101 54.077 54.000 -0.041 0.000 0.829 195 D CB -0.635 40.169 40.800 0.006 0.000 1.023 195 D HN 0.856 nan 8.370 nan 0.000 0.499 196 H N 0.476 119.552 119.070 0.011 0.000 2.757 196 H HA 0.294 4.850 4.556 0.001 0.000 0.370 196 H C -0.066 175.275 175.328 0.022 0.000 1.172 196 H CA -0.084 55.970 56.048 0.010 0.000 1.426 196 H CB 0.639 30.399 29.762 -0.003 0.000 1.438 196 H HN 0.061 nan 8.280 nan 0.000 0.612 197 D N 1.106 121.563 120.400 0.096 0.000 2.506 197 D HA 0.057 4.697 4.640 0.001 0.000 0.272 197 D C 1.605 177.902 176.300 -0.006 0.000 1.214 197 D CA -0.864 53.179 54.000 0.072 0.000 1.067 197 D CB 0.770 41.681 40.800 0.184 0.000 1.117 197 D HN 0.488 nan 8.370 nan 0.000 0.578 198 L N -0.592 120.501 121.223 -0.217 0.000 1.970 198 L HA -0.253 4.087 4.340 0.001 0.000 0.212 198 L C 2.212 179.042 176.870 -0.066 0.000 1.071 198 L CA 1.860 56.494 54.840 -0.344 0.000 0.751 198 L CB -0.427 41.207 42.059 -0.708 0.000 0.889 198 L HN 0.386 nan 8.230 nan 0.000 0.432 199 K N -0.480 119.930 120.400 0.017 0.000 2.059 199 K HA -0.287 4.033 4.320 0.001 0.000 0.212 199 K C 2.007 178.662 176.600 0.092 0.000 1.050 199 K CA 1.874 58.200 56.287 0.065 0.000 0.927 199 K CB -0.403 32.140 32.500 0.071 0.000 0.714 199 K HN 0.075 nan 8.250 nan 0.000 0.447 200 R N 0.876 121.428 120.500 0.087 0.000 2.083 200 R HA -0.142 4.199 4.340 0.001 0.000 0.237 200 R C 2.329 178.698 176.300 0.116 0.000 1.137 200 R CA 1.877 58.033 56.100 0.094 0.000 0.951 200 R CB -1.192 29.171 30.300 0.105 0.000 0.851 200 R HN 0.465 nan 8.270 nan 0.000 0.434 201 C N 0.177 119.553 119.300 0.127 0.000 2.432 201 C HA -0.061 4.400 4.460 0.001 0.000 0.277 201 C C 2.673 177.704 174.990 0.069 0.000 1.249 201 C CA 1.342 60.410 59.018 0.083 0.000 1.725 201 C CB -0.958 26.851 27.740 0.115 0.000 2.028 201 C HN 0.677 nan 8.230 nan 0.000 0.477 202 Q N -1.580 118.265 119.800 0.074 0.000 2.170 202 Q HA -0.242 4.099 4.340 0.001 0.000 0.203 202 Q C 1.995 178.054 176.000 0.098 0.000 0.976 202 Q CA 2.056 57.902 55.803 0.071 0.000 0.858 202 Q CB -0.401 28.377 28.738 0.067 0.000 0.907 202 Q HN 0.881 nan 8.270 nan 0.000 0.433 203 Y N -0.008 120.298 120.300 0.010 0.000 2.109 203 Y HA -0.223 4.327 4.550 0.000 0.000 0.285 203 Y C 2.042 177.943 175.900 0.003 0.000 1.131 203 Y CA 1.718 59.824 58.100 0.011 0.000 1.121 203 Y CB -0.293 38.174 38.460 0.011 0.000 0.987 203 Y HN -0.077 nan 8.280 nan 0.000 0.495 204 V N -0.471 119.531 119.914 0.147 0.000 2.343 204 V HA -0.329 3.792 4.120 0.001 0.000 0.247 204 V C 2.237 178.310 176.094 -0.034 0.000 1.051 204 V CA 2.407 64.728 62.300 0.036 0.000 1.036 204 V CB -1.192 30.650 31.823 0.031 0.000 0.654 204 V HN 0.487 nan 8.190 nan 0.000 0.451 205 T N -0.471 114.076 114.554 -0.011 0.000 2.788 205 T HA -0.215 4.135 4.350 0.001 0.000 0.268 205 T C 1.822 176.506 174.700 -0.026 0.000 1.044 205 T CA 1.716 63.811 62.100 -0.008 0.000 1.139 205 T CB -0.221 68.658 68.868 0.019 0.000 0.867 205 T HN 0.596 nan 8.240 nan 0.000 0.454 206 E N 0.481 120.647 120.200 -0.057 0.000 2.072 206 E HA -0.111 4.240 4.350 0.001 0.000 0.191 206 E C 2.432 178.969 176.600 -0.104 0.000 0.985 206 E CA 0.750 57.106 56.400 -0.074 0.000 0.801 206 E CB 0.066 29.703 29.700 -0.105 0.000 0.750 206 E HN 0.213 nan 8.360 nan 0.000 0.452 207 K N 0.472 120.763 120.400 -0.183 0.000 2.025 207 K HA -0.091 4.229 4.320 0.001 0.000 0.207 207 K C 2.254 178.810 176.600 -0.074 0.000 1.049 207 K CA 0.726 56.917 56.287 -0.159 0.000 0.933 207 K CB -0.719 31.656 32.500 -0.209 0.000 0.714 207 K HN 0.057 nan 8.250 nan 0.000 0.438 208 V N 1.668 121.548 119.914 -0.057 0.000 2.261 208 V HA -0.229 3.891 4.120 0.001 0.000 0.246 208 V C 2.420 178.498 176.094 -0.027 0.000 1.047 208 V CA 1.379 63.658 62.300 -0.035 0.000 1.015 208 V CB -0.426 31.380 31.823 -0.028 0.000 0.642 208 V HN 0.098 nan 8.190 nan 0.000 0.446 209 L N 0.311 121.531 121.223 -0.005 0.000 2.079 209 L HA -0.119 4.221 4.340 0.001 0.000 0.210 209 L C 2.537 179.471 176.870 0.107 0.000 1.081 209 L CA 2.214 57.083 54.840 0.048 0.000 0.752 209 L CB -1.386 40.722 42.059 0.082 0.000 0.896 209 L HN 0.319 nan 8.230 nan 0.000 0.433 210 A N -1.015 121.840 122.820 0.058 0.000 1.898 210 A HA -0.081 4.239 4.320 0.001 0.000 0.216 210 A C 2.461 180.074 177.584 0.048 0.000 1.181 210 A CA 1.535 53.613 52.037 0.068 0.000 0.620 210 A CB -0.765 18.244 19.000 0.014 0.000 0.819 210 A HN 0.382 nan 8.150 nan 0.000 0.442 211 A N -0.595 122.227 122.820 0.003 0.000 1.969 211 A HA 0.072 4.393 4.320 0.001 0.000 0.218 211 A C 2.203 179.761 177.584 -0.042 0.000 1.169 211 A CA 1.601 53.630 52.037 -0.014 0.000 0.635 211 A CB -0.757 18.229 19.000 -0.023 0.000 0.810 211 A HN 0.322 nan 8.150 nan 0.000 0.445 212 V N -1.431 118.430 119.914 -0.088 0.000 2.237 212 V HA -0.275 3.845 4.120 0.001 0.000 0.245 212 V C 2.330 178.251 176.094 -0.289 0.000 1.046 212 V CA 2.056 64.220 62.300 -0.228 0.000 1.007 212 V CB -1.049 30.554 31.823 -0.366 0.000 0.638 212 V HN 0.659 nan 8.190 nan 0.000 0.445 213 Y N 0.375 120.655 120.300 -0.033 0.000 2.421 213 Y HA -0.176 4.375 4.550 0.001 0.000 0.292 213 Y C 2.378 178.269 175.900 -0.014 0.000 1.136 213 Y CA 1.682 59.766 58.100 -0.027 0.000 1.255 213 Y CB -0.398 38.047 38.460 -0.025 0.000 0.991 213 Y HN 0.196 nan 8.280 nan 0.000 0.552 214 K N 0.693 121.146 120.400 0.088 0.000 2.103 214 K HA -0.055 4.265 4.320 0.001 0.000 0.204 214 K C 2.142 178.760 176.600 0.031 0.000 1.052 214 K CA 1.278 57.599 56.287 0.056 0.000 0.945 214 K CB -0.521 32.000 32.500 0.035 0.000 0.722 214 K HN 0.135 nan 8.250 nan 0.000 0.443 215 A N 0.592 123.417 122.820 0.007 0.000 1.858 215 A HA -0.095 4.226 4.320 0.001 0.000 0.216 215 A C 1.982 179.596 177.584 0.050 0.000 1.190 215 A CA 1.502 53.559 52.037 0.033 0.000 0.617 215 A CB -0.782 18.200 19.000 -0.029 0.000 0.827 215 A HN 0.283 nan 8.150 nan 0.000 0.443 216 L N 0.024 121.226 121.223 -0.035 0.000 2.129 216 L HA -0.154 4.186 4.340 0.001 0.000 0.212 216 L C 2.810 179.705 176.870 0.043 0.000 1.087 216 L CA 2.160 56.984 54.840 -0.026 0.000 0.757 216 L CB -0.882 41.138 42.059 -0.065 0.000 0.896 216 L HN 0.476 nan 8.230 nan 0.000 0.434 217 S N -1.189 114.540 115.700 0.049 0.000 2.377 217 S HA -0.132 4.338 4.470 0.001 0.000 0.223 217 S C 1.660 176.226 174.600 -0.056 0.000 1.030 217 S CA 0.983 59.206 58.200 0.039 0.000 0.970 217 S CB -0.145 63.087 63.200 0.054 0.000 0.830 217 S HN 0.453 nan 8.310 nan 0.000 0.473 218 D N 0.643 120.994 120.400 -0.082 0.000 2.178 218 D HA -0.076 4.564 4.640 0.001 0.000 0.201 218 D C 1.188 177.171 176.300 -0.529 0.000 0.980 218 D CA 1.034 54.890 54.000 -0.240 0.000 0.842 218 D CB -0.475 40.224 40.800 -0.168 0.000 0.948 218 D HN 0.587 nan 8.370 nan 0.000 0.472 219 H N 0.233 119.113 119.070 -0.316 0.000 2.536 219 H HA 0.024 4.581 4.556 0.001 0.000 0.276 219 H C 0.068 175.278 175.328 -0.195 0.000 1.019 219 H CA 0.199 56.077 56.048 -0.285 0.000 1.159 219 H CB 0.025 29.703 29.762 -0.140 0.000 1.373 219 H HN 0.301 nan 8.280 nan 0.000 0.584 220 H N -1.106 118.013 119.070 0.082 0.000 2.776 220 H HA -0.165 4.391 4.556 0.000 0.000 0.300 220 H C 0.550 175.931 175.328 0.088 0.000 1.161 220 H CA 0.839 56.930 56.048 0.072 0.000 1.147 220 H CB -2.649 27.143 29.762 0.050 0.000 1.366 220 H HN 0.480 nan 8.280 nan 0.000 0.397 221 I N -2.675 117.987 120.570 0.154 0.000 2.519 221 I HA 0.279 4.449 4.170 0.001 0.000 0.287 221 I C 0.488 176.710 176.117 0.175 0.000 1.047 221 I CA -0.794 60.584 61.300 0.130 0.000 1.381 221 I CB 0.621 38.644 38.000 0.039 0.000 1.417 221 I HN 0.042 nan 8.210 nan 0.000 0.540 222 Y N 6.881 127.205 120.300 0.040 0.000 2.613 222 Y HA 0.315 4.865 4.550 0.001 0.000 0.354 222 Y C 0.480 176.404 175.900 0.040 0.000 1.063 222 Y CA -0.470 57.654 58.100 0.042 0.000 1.384 222 Y CB 0.607 39.086 38.460 0.032 0.000 1.199 222 Y HN 0.728 nan 8.280 nan 0.000 0.517 223 L N 4.147 125.273 121.223 -0.162 0.000 2.079 223 L HA -0.210 4.131 4.340 0.001 0.000 0.210 223 L C 1.896 178.565 176.870 -0.335 0.000 1.081 223 L CA 1.621 56.359 54.840 -0.169 0.000 0.752 223 L CB -0.698 41.321 42.059 -0.067 0.000 0.896 223 L HN 0.594 nan 8.230 nan 0.000 0.433 224 E N -0.865 118.915 120.200 -0.699 0.000 2.333 224 E HA -0.071 4.280 4.350 0.001 0.000 0.198 224 E C 1.761 178.135 176.600 -0.377 0.000 1.007 224 E CA 0.970 57.040 56.400 -0.550 0.000 0.845 224 E CB -0.331 29.011 29.700 -0.596 0.000 0.766 224 E HN 0.407 nan 8.360 nan 0.000 0.507 225 G N 0.572 109.120 108.800 -0.420 0.000 3.959 225 G HA2 0.172 4.132 3.960 0.001 0.000 0.298 225 G HA3 0.172 4.132 3.960 0.001 0.000 0.298 225 G C -0.104 174.780 174.900 -0.027 0.000 1.211 225 G CA 0.157 45.254 45.100 -0.005 0.000 1.001 225 G HN 0.199 nan 8.290 nan 0.000 0.561 226 T N -2.820 111.676 114.554 -0.097 0.000 2.865 226 T HA 0.783 5.133 4.350 0.001 0.000 0.294 226 T C -1.350 173.282 174.700 -0.112 0.000 1.119 226 T CA -0.846 61.206 62.100 -0.080 0.000 1.007 226 T CB 2.630 71.463 68.868 -0.059 0.000 1.225 226 T HN -0.068 nan 8.240 nan 0.000 0.515 227 L N 0.398 121.557 121.223 -0.107 0.000 2.376 227 L HA 0.810 5.150 4.340 0.001 0.000 0.258 227 L C -1.554 175.244 176.870 -0.121 0.000 1.013 227 L CA -0.895 53.852 54.840 -0.155 0.000 0.822 227 L CB 2.164 44.099 42.059 -0.207 0.000 1.388 227 L HN 0.869 nan 8.230 nan 0.000 0.413 228 L N 2.345 123.466 121.223 -0.170 0.000 2.349 228 L HA 0.547 4.887 4.340 0.001 0.000 0.278 228 L C -0.644 176.109 176.870 -0.195 0.000 0.996 228 L CA -0.238 54.513 54.840 -0.149 0.000 0.825 228 L CB 1.177 43.152 42.059 -0.140 0.000 1.243 228 L HN 0.605 nan 8.230 nan 0.000 0.412 229 K N 7.604 127.938 120.400 -0.110 0.000 2.423 229 K HA 0.518 4.838 4.320 0.001 0.000 0.234 229 K C -2.696 173.884 176.600 -0.033 0.000 1.051 229 K CA -1.623 54.614 56.287 -0.085 0.000 1.021 229 K CB 0.798 33.289 32.500 -0.015 0.000 1.474 229 K HN 0.426 nan 8.250 nan 0.000 0.474 230 P HA 0.171 nan 4.420 nan 0.000 0.286 230 P C -1.243 176.154 177.300 0.160 0.000 1.292 230 P CA -0.709 62.412 63.100 0.036 0.000 0.842 230 P CB 0.978 32.680 31.700 0.003 0.000 1.207 231 N N 0.359 119.145 118.700 0.144 0.000 2.515 231 N HA 0.224 4.964 4.740 0.001 0.000 0.279 231 N C 0.092 175.719 175.510 0.195 0.000 1.164 231 N CA -0.424 52.718 53.050 0.154 0.000 0.982 231 N CB 0.679 39.212 38.487 0.076 0.000 1.170 231 N HN 0.370 nan 8.380 nan 0.000 0.474 232 M N 0.555 120.233 119.600 0.129 0.000 2.202 232 M HA 0.154 4.634 4.480 0.001 0.000 0.316 232 M C -0.066 176.239 176.300 0.008 0.000 1.138 232 M CA -0.755 54.545 55.300 -0.000 0.000 1.151 232 M CB 1.060 33.556 32.600 -0.172 0.000 1.422 232 M HN 0.221 nan 8.290 nan 0.000 0.471 233 V N 1.663 121.569 119.914 -0.013 0.000 2.389 233 V HA 0.336 4.457 4.120 0.001 0.000 0.264 233 V C 0.322 176.378 176.094 -0.063 0.000 1.049 233 V CA -0.153 62.138 62.300 -0.015 0.000 0.932 233 V CB 0.130 31.950 31.823 -0.004 0.000 1.011 233 V HN 1.001 nan 8.190 nan 0.000 0.475 234 T N 4.160 118.676 114.554 -0.063 0.000 2.864 234 T HA 0.646 4.996 4.350 0.001 0.000 0.299 234 T C -3.090 171.523 174.700 -0.144 0.000 1.166 234 T CA -1.997 60.031 62.100 -0.121 0.000 1.007 234 T CB 2.678 71.504 68.868 -0.069 0.000 1.219 234 T HN 0.377 nan 8.240 nan 0.000 0.506 235 P HA 0.331 nan 4.420 nan 0.000 0.274 235 P C 0.583 177.705 177.300 -0.297 0.000 1.246 235 P CA -0.024 62.919 63.100 -0.262 0.000 0.795 235 P CB 0.163 31.752 31.700 -0.186 0.000 1.006 236 G N -0.182 108.211 108.800 -0.678 0.000 2.554 236 G HA2 -0.039 3.921 3.960 0.001 0.000 0.238 236 G HA3 -0.039 3.921 3.960 0.001 0.000 0.238 236 G C 0.825 175.616 174.900 -0.182 0.000 1.259 236 G CA -0.135 44.559 45.100 -0.677 0.000 0.843 236 G HN 0.599 nan 8.290 nan 0.000 0.582 237 H N 1.253 120.251 119.070 -0.119 0.000 2.426 237 H HA -0.165 4.391 4.556 0.001 0.000 0.298 237 H C 2.434 177.729 175.328 -0.055 0.000 1.107 237 H CA 1.082 57.094 56.048 -0.060 0.000 1.298 237 H CB 0.353 30.098 29.762 -0.027 0.000 1.377 237 H HN 0.505 nan 8.280 nan 0.000 0.519 238 A N 0.621 123.480 122.820 0.064 0.000 2.460 238 A HA 0.496 4.816 4.320 0.001 0.000 0.258 238 A C 0.782 178.361 177.584 -0.008 0.000 1.300 238 A CA 0.119 52.170 52.037 0.023 0.000 0.913 238 A CB -0.048 18.967 19.000 0.025 0.000 1.031 238 A HN 0.330 nan 8.150 nan 0.000 0.512 239 A N -0.540 122.261 122.820 -0.031 0.000 2.477 239 A HA 0.426 4.746 4.320 0.001 0.000 0.246 239 A C 1.338 178.931 177.584 0.014 0.000 1.078 239 A CA 0.579 52.603 52.037 -0.022 0.000 0.770 239 A CB 0.007 18.990 19.000 -0.028 0.000 1.011 239 A HN 0.293 nan 8.150 nan 0.000 0.494 240 T N 1.415 115.977 114.554 0.013 0.000 2.732 240 T HA -0.068 4.283 4.350 0.001 0.000 0.261 240 T C 1.241 175.936 174.700 -0.009 0.000 1.040 240 T CA 1.114 63.215 62.100 0.001 0.000 1.145 240 T CB -0.185 68.680 68.868 -0.005 0.000 0.866 240 T HN 0.742 nan 8.240 nan 0.000 0.427 241 Q N 1.076 120.873 119.800 -0.005 0.000 2.479 241 Q HA 0.113 4.453 4.340 0.001 0.000 0.267 241 Q C -0.731 175.199 176.000 -0.117 0.000 1.071 241 Q CA 0.688 56.427 55.803 -0.106 0.000 0.935 241 Q CB 0.429 29.071 28.738 -0.159 0.000 1.295 241 Q HN 0.056 nan 8.270 nan 0.000 0.476 242 K N 1.173 121.385 120.400 -0.314 0.000 2.318 242 K HA 0.485 4.806 4.320 0.001 0.000 0.249 242 K C -1.637 174.694 176.600 -0.448 0.000 0.942 242 K CA -0.342 55.826 56.287 -0.198 0.000 0.808 242 K CB 1.278 33.702 32.500 -0.126 0.000 1.189 242 K HN 0.342 nan 8.250 nan 0.000 0.428 243 Y N -0.923 119.337 120.300 -0.068 0.000 2.553 243 Y HA 0.398 4.948 4.550 0.000 0.000 0.347 243 Y C 0.324 176.150 175.900 -0.124 0.000 1.019 243 Y CA -1.077 56.980 58.100 -0.072 0.000 1.032 243 Y CB 1.924 40.351 38.460 -0.054 0.000 1.284 243 Y HN 0.610 nan 8.280 nan 0.000 0.466 244 S N 0.135 115.864 115.700 0.050 0.000 2.645 244 S HA 0.202 4.672 4.470 0.001 0.000 0.266 244 S C 0.607 175.167 174.600 -0.067 0.000 1.258 244 S CA -0.508 57.660 58.200 -0.053 0.000 0.990 244 S CB 0.587 63.795 63.200 0.012 0.000 0.967 244 S HN 0.768 nan 8.310 nan 0.000 0.556 245 H N 0.867 119.970 119.070 0.056 0.000 2.387 245 H HA -0.043 4.513 4.556 0.001 0.000 0.299 245 H C 1.768 177.118 175.328 0.036 0.000 1.090 245 H CA 1.954 58.025 56.048 0.039 0.000 1.332 245 H CB -0.285 29.498 29.762 0.035 0.000 1.386 245 H HN 0.697 nan 8.280 nan 0.000 0.516 246 E N 1.034 121.324 120.200 0.151 0.000 2.085 246 E HA -0.134 4.217 4.350 0.001 0.000 0.194 246 E C 2.235 178.883 176.600 0.081 0.000 0.994 246 E CA 0.946 57.407 56.400 0.102 0.000 0.801 246 E CB -0.119 29.631 29.700 0.083 0.000 0.743 246 E HN 0.590 nan 8.360 nan 0.000 0.453 247 E N -0.076 120.175 120.200 0.085 0.000 2.051 247 E HA -0.167 4.183 4.350 0.001 0.000 0.192 247 E C 2.234 178.865 176.600 0.052 0.000 0.991 247 E CA 1.301 57.756 56.400 0.092 0.000 0.799 247 E CB -0.317 29.483 29.700 0.166 0.000 0.748 247 E HN 0.420 nan 8.360 nan 0.000 0.449 248 I N -1.096 119.490 120.570 0.027 0.000 2.676 248 I HA -0.017 4.153 4.170 0.001 0.000 0.259 248 I C 2.157 178.268 176.117 -0.011 0.000 1.194 248 I CA 1.229 62.514 61.300 -0.026 0.000 1.473 248 I CB 0.012 37.984 38.000 -0.046 0.000 1.096 248 I HN -0.090 nan 8.210 nan 0.000 0.443 249 A N 0.710 123.543 122.820 0.022 0.000 1.929 249 A HA -0.068 4.252 4.320 0.001 0.000 0.216 249 A C 2.283 179.891 177.584 0.040 0.000 1.176 249 A CA 1.914 53.962 52.037 0.019 0.000 0.628 249 A CB -0.647 18.381 19.000 0.047 0.000 0.816 249 A HN 0.547 nan 8.150 nan 0.000 0.444 250 M N 0.120 119.749 119.600 0.049 0.000 2.123 250 M HA 0.080 4.561 4.480 0.001 0.000 0.263 250 M C 2.152 178.486 176.300 0.056 0.000 1.069 250 M CA 1.661 56.996 55.300 0.058 0.000 1.133 250 M CB -0.546 32.089 32.600 0.059 0.000 1.356 250 M HN 0.345 nan 8.290 nan 0.000 0.415 251 A N -1.319 121.524 122.820 0.038 0.000 1.933 251 A HA -0.133 4.187 4.320 0.001 0.000 0.218 251 A C 2.185 179.795 177.584 0.042 0.000 1.175 251 A CA 2.230 54.286 52.037 0.032 0.000 0.628 251 A CB -1.303 17.693 19.000 -0.007 0.000 0.814 251 A HN 0.555 nan 8.150 nan 0.000 0.444 252 T N -0.568 114.006 114.554 0.033 0.000 2.732 252 T HA -0.086 4.264 4.350 0.001 0.000 0.261 252 T C 1.878 176.651 174.700 0.123 0.000 1.040 252 T CA 1.576 63.708 62.100 0.054 0.000 1.145 252 T CB -0.364 68.487 68.868 -0.027 0.000 0.866 252 T HN 0.133 nan 8.240 nan 0.000 0.427 253 V N 1.625 121.621 119.914 0.137 0.000 2.515 253 V HA -0.161 3.960 4.120 0.001 0.000 0.250 253 V C 2.723 178.936 176.094 0.198 0.000 1.058 253 V CA 1.805 64.233 62.300 0.214 0.000 1.064 253 V CB -1.039 30.904 31.823 0.200 0.000 0.675 253 V HN 0.546 nan 8.190 nan 0.000 0.461 254 T N 0.493 115.126 114.554 0.132 0.000 2.701 254 T HA -0.139 4.212 4.350 0.001 0.000 0.263 254 T C 2.124 176.890 174.700 0.111 0.000 1.040 254 T CA 1.614 63.781 62.100 0.111 0.000 1.147 254 T CB -0.449 68.467 68.868 0.081 0.000 0.865 254 T HN 0.562 nan 8.240 nan 0.000 0.426 255 A N 1.154 124.030 122.820 0.094 0.000 1.948 255 A HA -0.048 4.272 4.320 0.001 0.000 0.220 255 A C 2.292 179.926 177.584 0.083 0.000 1.177 255 A CA 1.357 53.439 52.037 0.074 0.000 0.636 255 A CB -0.877 18.159 19.000 0.060 0.000 0.815 255 A HN 0.491 nan 8.150 nan 0.000 0.449 256 L N -1.371 119.919 121.223 0.112 0.000 2.109 256 L HA -0.106 4.235 4.340 0.001 0.000 0.207 256 L C 2.701 179.728 176.870 0.262 0.000 1.086 256 L CA 1.003 55.890 54.840 0.078 0.000 0.760 256 L CB -0.416 41.609 42.059 -0.055 0.000 0.910 256 L HN 0.334 nan 8.230 nan 0.000 0.437 257 R N 0.635 121.341 120.500 0.343 0.000 2.241 257 R HA -0.095 4.245 4.340 0.001 0.000 0.224 257 R C 1.267 177.667 176.300 0.166 0.000 1.101 257 R CA 0.806 57.089 56.100 0.303 0.000 0.995 257 R CB -0.161 30.240 30.300 0.169 0.000 0.870 257 R HN 0.479 nan 8.270 nan 0.000 0.463 258 R N -0.044 120.528 120.500 0.120 0.000 2.586 258 R HA 0.162 4.503 4.340 0.001 0.000 0.336 258 R C 0.445 176.773 176.300 0.047 0.000 1.060 258 R CA 0.458 56.598 56.100 0.067 0.000 1.079 258 R CB 0.542 30.871 30.300 0.048 0.000 1.317 258 R HN 0.104 nan 8.270 nan 0.000 0.568 259 T N -4.212 110.372 114.554 0.050 0.000 3.304 259 T HA 0.122 4.472 4.350 0.001 0.000 0.269 259 T C 0.372 175.020 174.700 -0.086 0.000 0.895 259 T CA -0.106 62.008 62.100 0.024 0.000 0.948 259 T CB 0.152 69.054 68.868 0.056 0.000 1.242 259 T HN -0.052 nan 8.240 nan 0.000 0.522 260 V N 4.761 124.604 119.914 -0.117 0.000 2.353 260 V HA 0.397 4.518 4.120 0.001 0.000 0.264 260 V C -2.529 173.504 176.094 -0.101 0.000 1.049 260 V CA -1.898 60.170 62.300 -0.388 0.000 0.896 260 V CB 0.463 32.014 31.823 -0.454 0.000 1.025 260 V HN 0.264 nan 8.190 nan 0.000 0.475 261 P HA 0.064 nan 4.420 nan 0.000 0.265 261 P C -1.714 175.649 177.300 0.106 0.000 1.187 261 P CA -1.006 62.039 63.100 -0.092 0.000 0.766 261 P CB 0.165 31.762 31.700 -0.172 0.000 0.820 262 P HA -0.177 nan 4.420 nan 0.000 0.226 262 P C 0.860 178.187 177.300 0.046 0.000 1.146 262 P CA 1.214 64.302 63.100 -0.019 0.000 0.773 262 P CB -0.214 31.383 31.700 -0.171 0.000 0.772 263 A N -0.011 122.819 122.820 0.017 0.000 2.066 263 A HA 0.020 4.341 4.320 0.001 0.000 0.218 263 A C 1.253 178.820 177.584 -0.028 0.000 1.157 263 A CA 0.379 52.405 52.037 -0.019 0.000 0.670 263 A CB -0.995 17.974 19.000 -0.051 0.000 0.804 263 A HN 0.075 nan 8.150 nan 0.000 0.453 264 V N 1.729 121.652 119.914 0.014 0.000 2.458 264 V HA -0.025 4.095 4.120 0.001 0.000 0.287 264 V C 1.640 177.724 176.094 -0.017 0.000 1.009 264 V CA 0.892 63.170 62.300 -0.037 0.000 1.091 264 V CB 0.212 31.969 31.823 -0.109 0.000 0.960 264 V HN 0.572 nan 8.190 nan 0.000 0.476 265 T N 3.807 118.280 114.554 -0.136 0.000 2.778 265 T HA 0.025 4.375 4.350 0.001 0.000 0.269 265 T C 0.799 175.384 174.700 -0.192 0.000 1.050 265 T CA 1.521 63.470 62.100 -0.252 0.000 1.137 265 T CB -0.078 68.517 68.868 -0.455 0.000 0.860 265 T HN 1.019 nan 8.240 nan 0.000 0.468 266 G N -0.787 107.906 108.800 -0.179 0.000 2.489 266 G HA2 0.472 4.432 3.960 0.001 0.000 0.291 266 G HA3 0.472 4.432 3.960 0.001 0.000 0.291 266 G C -2.073 172.646 174.900 -0.302 0.000 1.487 266 G CA -0.814 44.173 45.100 -0.188 0.000 0.795 266 G HN 0.070 nan 8.290 nan 0.000 0.513 267 V N 1.140 120.829 119.914 -0.375 0.000 2.409 267 V HA 0.656 4.776 4.120 0.001 0.000 0.291 267 V C 0.254 175.998 176.094 -0.584 0.000 1.020 267 V CA -0.304 61.656 62.300 -0.568 0.000 0.848 267 V CB 1.485 32.813 31.823 -0.826 0.000 0.990 267 V HN 1.122 nan 8.190 nan 0.000 0.430 268 T N 1.854 116.113 114.554 -0.491 0.000 2.947 268 T HA 0.575 4.925 4.350 0.001 0.000 0.337 268 T C -0.483 174.058 174.700 -0.264 0.000 1.139 268 T CA -0.400 61.478 62.100 -0.369 0.000 0.992 268 T CB -0.229 68.457 68.868 -0.304 0.000 1.043 268 T HN 0.136 nan 8.240 nan 0.000 0.498 269 F N 3.731 123.666 119.950 -0.026 0.000 2.578 269 F HA 0.330 4.857 4.527 0.000 0.000 0.376 269 F C 0.755 176.694 175.800 0.232 0.000 1.085 269 F CA -1.268 56.788 58.000 0.094 0.000 1.260 269 F CB 0.211 39.306 39.000 0.158 0.000 1.095 269 F HN 0.552 nan 8.300 nan 0.000 0.573 270 L N 0.987 122.449 121.223 0.398 0.000 2.350 270 L HA 0.479 4.820 4.340 0.001 0.000 0.275 270 L C 0.894 177.957 176.870 0.321 0.000 1.099 270 L CA -0.178 54.869 54.840 0.344 0.000 0.808 270 L CB 0.965 43.141 42.059 0.194 0.000 1.149 270 L HN 0.590 nan 8.230 nan 0.000 0.442 271 S N 1.094 116.912 115.700 0.196 0.000 2.496 271 S HA 0.119 4.589 4.470 0.001 0.000 0.224 271 S C 1.288 175.882 174.600 -0.010 0.000 0.996 271 S CA 0.074 58.227 58.200 -0.079 0.000 0.927 271 S CB -1.146 61.753 63.200 -0.501 0.000 0.774 271 S HN 1.532 nan 8.310 nan 0.000 0.524 272 G N 1.215 110.042 108.800 0.046 0.000 2.089 272 G HA2 0.140 4.101 3.960 0.001 0.000 0.250 272 G HA3 0.140 4.101 3.960 0.001 0.000 0.250 272 G C 1.091 176.036 174.900 0.075 0.000 0.772 272 G CA 0.238 45.369 45.100 0.051 0.000 1.141 272 G HN 1.743 nan 8.290 nan 0.000 0.356 273 G N 0.064 108.910 108.800 0.076 0.000 2.268 273 G HA2 -0.271 3.689 3.960 0.001 0.000 0.240 273 G HA3 -0.271 3.689 3.960 0.001 0.000 0.240 273 G C 0.606 175.548 174.900 0.070 0.000 1.010 273 G CA 0.723 45.901 45.100 0.130 0.000 0.618 273 G HN 1.043 nan 8.290 nan 0.000 0.516 274 Q N 1.281 121.103 119.800 0.036 0.000 2.454 274 Q HA 0.482 4.823 4.340 0.001 0.000 0.247 274 Q C 1.068 177.032 176.000 -0.061 0.000 1.028 274 Q CA 0.441 56.237 55.803 -0.011 0.000 0.910 274 Q CB 0.799 29.508 28.738 -0.048 0.000 1.276 274 Q HN 0.725 nan 8.270 nan 0.000 0.489 275 S N 0.248 115.918 115.700 -0.051 0.000 2.614 275 S HA 0.063 4.533 4.470 0.001 0.000 0.265 275 S C 0.660 175.207 174.600 -0.089 0.000 1.303 275 S CA -0.574 57.594 58.200 -0.054 0.000 1.000 275 S CB 0.984 64.168 63.200 -0.027 0.000 0.935 275 S HN 0.663 nan 8.310 nan 0.000 0.551 276 E N 0.467 120.622 120.200 -0.075 0.000 2.058 276 E HA -0.217 4.134 4.350 0.001 0.000 0.194 276 E C 1.822 178.362 176.600 -0.100 0.000 0.997 276 E CA 1.592 57.933 56.400 -0.098 0.000 0.801 276 E CB -0.180 29.493 29.700 -0.045 0.000 0.746 276 E HN 0.801 nan 8.360 nan 0.000 0.450 277 E N 1.071 121.245 120.200 -0.044 0.000 2.072 277 E HA -0.194 4.156 4.350 0.001 0.000 0.191 277 E C 1.835 178.421 176.600 -0.023 0.000 0.985 277 E CA 1.215 57.609 56.400 -0.010 0.000 0.801 277 E CB -0.014 29.707 29.700 0.035 0.000 0.750 277 E HN 0.247 nan 8.360 nan 0.000 0.452 278 E N -0.465 119.724 120.200 -0.017 0.000 2.038 278 E HA -0.229 4.122 4.350 0.001 0.000 0.195 278 E C 1.956 178.534 176.600 -0.037 0.000 1.000 278 E CA 1.165 57.572 56.400 0.013 0.000 0.803 278 E CB -0.259 29.461 29.700 0.034 0.000 0.750 278 E HN 0.310 nan 8.360 nan 0.000 0.448 279 A N 0.402 123.150 122.820 -0.119 0.000 1.948 279 A HA -0.204 4.117 4.320 0.001 0.000 0.220 279 A C 2.332 179.874 177.584 -0.071 0.000 1.177 279 A CA 2.024 53.950 52.037 -0.184 0.000 0.636 279 A CB -0.502 18.157 19.000 -0.569 0.000 0.815 279 A HN 0.268 nan 8.150 nan 0.000 0.449 280 S N -0.299 115.323 115.700 -0.132 0.000 2.357 280 S HA -0.038 4.433 4.470 0.001 0.000 0.221 280 S C 1.808 176.312 174.600 -0.160 0.000 1.031 280 S CA 1.286 59.347 58.200 -0.233 0.000 0.982 280 S CB -0.438 62.443 63.200 -0.532 0.000 0.853 280 S HN 0.562 nan 8.310 nan 0.000 0.458 281 I N 2.286 122.807 120.570 -0.082 0.000 2.226 281 I HA -0.201 3.970 4.170 0.001 0.000 0.245 281 I C 2.104 178.156 176.117 -0.108 0.000 1.100 281 I CA 0.919 62.164 61.300 -0.092 0.000 1.374 281 I CB -0.502 37.285 38.000 -0.354 0.000 1.057 281 I HN 0.244 nan 8.210 nan 0.000 0.413 282 N N 1.013 119.682 118.700 -0.053 0.000 2.106 282 N HA -0.145 4.596 4.740 0.001 0.000 0.188 282 N C 1.991 177.482 175.510 -0.031 0.000 1.029 282 N CA 1.096 54.149 53.050 0.006 0.000 0.848 282 N CB -0.432 38.066 38.487 0.018 0.000 1.007 282 N HN 0.325 nan 8.380 nan 0.000 0.423 283 L N 1.083 122.299 121.223 -0.012 0.000 2.079 283 L HA -0.220 4.121 4.340 0.001 0.000 0.210 283 L C 2.016 178.913 176.870 0.046 0.000 1.081 283 L CA 1.396 56.252 54.840 0.026 0.000 0.752 283 L CB -0.263 41.874 42.059 0.129 0.000 0.896 283 L HN 0.164 nan 8.230 nan 0.000 0.433 284 N N -0.130 118.593 118.700 0.038 0.000 2.142 284 N HA -0.160 4.580 4.740 0.001 0.000 0.186 284 N C 1.772 177.319 175.510 0.061 0.000 1.023 284 N CA 1.600 54.693 53.050 0.071 0.000 0.852 284 N CB -0.095 38.465 38.487 0.122 0.000 0.998 284 N HN 0.377 nan 8.380 nan 0.000 0.424 285 A N 0.479 123.323 122.820 0.041 0.000 1.933 285 A HA -0.060 4.260 4.320 0.001 0.000 0.218 285 A C 2.269 179.885 177.584 0.054 0.000 1.175 285 A CA 1.062 53.131 52.037 0.053 0.000 0.628 285 A CB -0.768 18.276 19.000 0.073 0.000 0.814 285 A HN 0.413 nan 8.150 nan 0.000 0.444 286 I N 0.081 120.672 120.570 0.034 0.000 2.226 286 I HA -0.248 3.922 4.170 0.001 0.000 0.245 286 I C 1.708 177.890 176.117 0.108 0.000 1.100 286 I CA 1.157 62.487 61.300 0.051 0.000 1.374 286 I CB -0.379 37.610 38.000 -0.017 0.000 1.057 286 I HN 0.331 nan 8.210 nan 0.000 0.413 287 N N 0.749 119.514 118.700 0.110 0.000 2.521 287 N HA -0.061 4.680 4.740 0.001 0.000 0.188 287 N C 1.144 176.705 175.510 0.085 0.000 1.146 287 N CA 0.699 53.818 53.050 0.114 0.000 0.893 287 N CB 0.188 38.743 38.487 0.113 0.000 0.975 287 N HN 0.412 nan 8.380 nan 0.000 0.451 288 K N 0.212 120.657 120.400 0.074 0.000 2.358 288 K HA 0.217 4.537 4.320 0.001 0.000 0.200 288 K C 0.211 176.845 176.600 0.057 0.000 1.030 288 K CA -0.185 56.137 56.287 0.059 0.000 1.097 288 K CB 0.933 33.465 32.500 0.054 0.000 0.862 288 K HN -0.038 nan 8.250 nan 0.000 0.534 289 A N 4.108 126.968 122.820 0.067 0.000 2.524 289 A HA 0.097 4.418 4.320 0.001 0.000 0.250 289 A C -1.737 175.879 177.584 0.054 0.000 1.078 289 A CA -0.781 51.295 52.037 0.065 0.000 0.761 289 A CB -0.242 18.806 19.000 0.082 0.000 1.012 289 A HN -0.012 nan 8.150 nan 0.000 0.500 290 P HA 0.151 nan 4.420 nan 0.000 0.246 290 P C -0.848 176.468 177.300 0.028 0.000 1.675 290 P CA 0.755 63.874 63.100 0.032 0.000 0.908 290 P CB -0.539 31.179 31.700 0.030 0.000 1.890 291 L N -0.491 120.750 121.223 0.029 0.000 2.424 291 L HA 0.422 4.762 4.340 0.001 0.000 0.258 291 L C 0.101 176.967 176.870 -0.006 0.000 0.995 291 L CA -1.369 53.481 54.840 0.017 0.000 0.821 291 L CB 2.543 44.625 42.059 0.039 0.000 1.383 291 L HN -0.107 nan 8.230 nan 0.000 0.410 292 L N 2.098 123.295 121.223 -0.043 0.000 2.418 292 L HA 0.203 4.544 4.340 0.001 0.000 0.274 292 L C -0.661 176.103 176.870 -0.177 0.000 1.135 292 L CA -0.127 54.655 54.840 -0.097 0.000 0.870 292 L CB 0.298 42.288 42.059 -0.116 0.000 1.154 292 L HN 0.502 nan 8.230 nan 0.000 0.462 293 K N 7.066 127.357 120.400 -0.183 0.000 2.334 293 K HA 0.325 4.646 4.320 0.001 0.000 0.265 293 K C -1.703 174.607 176.600 -0.483 0.000 1.039 293 K CA -1.320 54.783 56.287 -0.307 0.000 0.920 293 K CB 1.042 33.564 32.500 0.036 0.000 1.160 293 K HN 0.377 nan 8.250 nan 0.000 0.451 294 P HA -0.014 nan 4.420 nan 0.000 0.249 294 P C -0.855 176.088 177.300 -0.595 0.000 1.229 294 P CA 0.221 62.843 63.100 -0.798 0.000 0.788 294 P CB 0.270 31.430 31.700 -0.901 0.000 1.072 295 W N -0.704 120.561 121.300 -0.058 0.000 3.031 295 W HA 0.691 5.352 4.660 0.002 0.000 0.337 295 W C -0.682 175.790 176.519 -0.078 0.000 1.187 295 W CA -1.767 55.525 57.345 -0.088 0.000 1.166 295 W CB 0.891 30.277 29.460 -0.122 0.000 1.437 295 W HN -0.230 nan 8.180 nan 0.000 0.551 296 A N 1.982 124.909 122.820 0.179 0.000 2.511 296 A HA 0.410 4.730 4.320 0.001 0.000 0.242 296 A C -0.819 176.807 177.584 0.071 0.000 1.069 296 A CA 0.062 52.145 52.037 0.077 0.000 0.763 296 A CB 0.168 19.151 19.000 -0.029 0.000 1.001 296 A HN 0.451 nan 8.150 nan 0.000 0.498 297 L N 3.130 124.417 121.223 0.107 0.000 2.366 297 L HA 0.520 4.860 4.340 0.001 0.000 0.266 297 L C 0.583 177.542 176.870 0.149 0.000 1.010 297 L CA 0.552 55.477 54.840 0.142 0.000 0.879 297 L CB 0.822 43.074 42.059 0.322 0.000 1.228 297 L HN 0.981 nan 8.230 nan 0.000 0.439 298 T N 2.350 116.924 114.554 0.033 0.000 2.573 298 T HA 0.692 5.042 4.350 0.001 0.000 0.259 298 T C -1.106 173.627 174.700 0.055 0.000 0.886 298 T CA -0.311 61.822 62.100 0.055 0.000 1.110 298 T CB 0.800 69.587 68.868 -0.134 0.000 1.421 298 T HN 0.103 nan 8.240 nan 0.000 0.523 299 F N 0.106 119.899 119.950 -0.261 0.000 2.538 299 F HA 0.844 5.372 4.527 0.001 0.000 0.325 299 F C -0.083 175.456 175.800 -0.435 0.000 1.066 299 F CA -1.181 56.471 58.000 -0.578 0.000 0.946 299 F CB 1.810 40.021 39.000 -1.315 0.000 1.199 299 F HN 0.351 nan 8.300 nan 0.000 0.473 300 S N 2.220 117.757 115.700 -0.271 0.000 2.317 300 S HA 0.415 4.886 4.470 0.001 0.000 0.144 300 S C -1.772 172.970 174.600 0.237 0.000 1.660 300 S CA -0.395 57.759 58.200 -0.077 0.000 1.273 300 S CB -0.664 62.504 63.200 -0.055 0.000 1.330 300 S HN 0.502 nan 8.310 nan 0.000 0.395 301 Y N 0.891 121.370 120.300 0.299 0.000 2.310 301 Y HA 0.640 5.191 4.550 0.001 0.000 0.326 301 Y C 1.296 177.291 175.900 0.159 0.000 1.151 301 Y CA -0.597 57.637 58.100 0.223 0.000 1.195 301 Y CB 1.047 39.638 38.460 0.218 0.000 1.210 301 Y HN 0.462 nan 8.280 nan 0.000 0.483 302 G N 2.227 111.193 108.800 0.277 0.000 2.534 302 G HA2 0.014 3.974 3.960 0.001 0.000 0.224 302 G HA3 0.014 3.974 3.960 0.001 0.000 0.224 302 G C 1.148 176.127 174.900 0.133 0.000 1.822 302 G CA -0.219 44.979 45.100 0.164 0.000 0.805 302 G HN 0.495 nan 8.290 nan 0.000 0.649 303 R N 1.288 121.838 120.500 0.084 0.000 2.096 303 R HA 0.137 4.477 4.340 0.001 0.000 0.235 303 R C 2.563 178.883 176.300 0.033 0.000 1.127 303 R CA 1.333 57.467 56.100 0.057 0.000 0.968 303 R CB -0.837 29.480 30.300 0.027 0.000 0.861 303 R HN 0.325 nan 8.270 nan 0.000 0.440 304 A N 0.068 122.868 122.820 -0.033 0.000 2.225 304 A HA -0.055 4.265 4.320 0.001 0.000 0.215 304 A C 1.567 179.159 177.584 0.014 0.000 1.164 304 A CA 1.048 53.005 52.037 -0.134 0.000 0.710 304 A CB -0.105 18.557 19.000 -0.563 0.000 0.780 304 A HN 0.187 nan 8.150 nan 0.000 0.473 305 L N -2.461 118.845 121.223 0.138 0.000 2.803 305 L HA 0.205 4.545 4.340 0.001 0.000 0.246 305 L C 1.901 178.908 176.870 0.229 0.000 1.100 305 L CA 1.120 56.091 54.840 0.218 0.000 0.919 305 L CB -0.002 42.259 42.059 0.336 0.000 1.285 305 L HN 0.403 nan 8.230 nan 0.000 0.522 306 Q N -1.415 118.480 119.800 0.159 0.000 2.281 306 Q HA 0.280 4.620 4.340 0.001 0.000 0.215 306 Q C 2.016 178.110 176.000 0.158 0.000 0.867 306 Q CA 0.518 56.415 55.803 0.157 0.000 0.940 306 Q CB 0.473 29.309 28.738 0.164 0.000 1.111 306 Q HN 0.381 nan 8.270 nan 0.000 0.513 307 A N 1.202 124.088 122.820 0.110 0.000 1.852 307 A HA -0.272 4.049 4.320 0.001 0.000 0.217 307 A C 2.221 179.863 177.584 0.097 0.000 1.215 307 A CA 2.250 54.337 52.037 0.083 0.000 0.641 307 A CB -0.925 18.102 19.000 0.044 0.000 0.838 307 A HN 0.272 nan 8.150 nan 0.000 0.450 308 S N -0.368 115.387 115.700 0.092 0.000 2.368 308 S HA -0.035 4.436 4.470 0.001 0.000 0.225 308 S C 2.308 176.990 174.600 0.136 0.000 1.030 308 S CA 1.302 59.560 58.200 0.096 0.000 0.999 308 S CB -0.607 62.641 63.200 0.080 0.000 0.844 308 S HN 0.847 nan 8.310 nan 0.000 0.459 309 A N 1.470 124.391 122.820 0.167 0.000 1.865 309 A HA -0.112 4.208 4.320 0.001 0.000 0.217 309 A C 2.146 179.902 177.584 0.285 0.000 1.191 309 A CA 1.646 53.808 52.037 0.209 0.000 0.623 309 A CB -0.907 18.210 19.000 0.196 0.000 0.826 309 A HN 0.420 nan 8.150 nan 0.000 0.444 310 L N -0.124 121.274 121.223 0.291 0.000 2.042 310 L HA -0.182 4.158 4.340 0.001 0.000 0.210 310 L C 2.403 179.415 176.870 0.237 0.000 1.076 310 L CA 2.677 57.692 54.840 0.292 0.000 0.749 310 L CB -0.414 41.725 42.059 0.134 0.000 0.893 310 L HN 0.492 nan 8.230 nan 0.000 0.432 311 K N -0.879 119.613 120.400 0.152 0.000 2.097 311 K HA -0.116 4.204 4.320 0.001 0.000 0.205 311 K C 1.832 178.500 176.600 0.113 0.000 1.050 311 K CA 1.201 57.545 56.287 0.095 0.000 0.938 311 K CB -0.190 32.350 32.500 0.066 0.000 0.718 311 K HN 0.427 nan 8.250 nan 0.000 0.442 312 A N -0.153 122.764 122.820 0.161 0.000 2.167 312 A HA -0.099 4.221 4.320 0.001 0.000 0.214 312 A C 1.583 179.316 177.584 0.249 0.000 1.151 312 A CA 0.553 52.688 52.037 0.165 0.000 0.735 312 A CB -0.560 18.533 19.000 0.155 0.000 0.802 312 A HN 0.699 nan 8.150 nan 0.000 0.467 313 W N 0.055 121.406 121.300 0.084 0.000 2.525 313 W HA 0.247 4.908 4.660 0.001 0.000 0.288 313 W C 1.585 178.147 176.519 0.071 0.000 1.200 313 W CA 1.108 58.520 57.345 0.112 0.000 1.349 313 W CB -0.428 29.130 29.460 0.164 0.000 1.102 313 W HN 0.536 nan 8.180 nan 0.000 0.558 314 G N 0.544 109.246 108.800 -0.162 0.000 2.230 314 G HA2 -0.196 3.764 3.960 0.001 0.000 0.270 314 G HA3 -0.196 3.764 3.960 0.001 0.000 0.270 314 G C 1.420 175.854 174.900 -0.776 0.000 0.987 314 G CA 1.551 46.426 45.100 -0.376 0.000 0.664 314 G HN 1.573 nan 8.290 nan 0.000 0.539 315 G N -1.706 106.050 108.800 -1.740 0.000 2.194 315 G HA2 -0.220 3.741 3.960 0.001 0.000 0.236 315 G HA3 -0.220 3.741 3.960 0.001 0.000 0.236 315 G C 0.344 174.801 174.900 -0.737 0.000 0.987 315 G CA 0.742 44.814 45.100 -1.712 0.000 0.635 315 G HN 1.044 nan 8.290 nan 0.000 0.520 316 K N 1.362 121.493 120.400 -0.449 0.000 2.276 316 K HA 0.368 4.689 4.320 0.001 0.000 0.285 316 K C 1.193 177.887 176.600 0.157 0.000 1.062 316 K CA -0.536 55.693 56.287 -0.096 0.000 0.918 316 K CB 1.440 33.909 32.500 -0.052 0.000 1.055 316 K HN 0.210 nan 8.250 nan 0.000 0.477 317 K N 1.848 122.299 120.400 0.086 0.000 2.218 317 K HA -0.184 4.136 4.320 0.001 0.000 0.205 317 K C 1.300 178.038 176.600 0.230 0.000 1.046 317 K CA 1.353 57.723 56.287 0.138 0.000 0.933 317 K CB 0.275 32.745 32.500 -0.050 0.000 0.728 317 K HN 0.606 nan 8.250 nan 0.000 0.454 318 E N 0.471 120.759 120.200 0.146 0.000 2.516 318 E HA -0.122 4.228 4.350 0.001 0.000 0.199 318 E C 0.684 177.380 176.600 0.161 0.000 1.069 318 E CA 0.702 57.179 56.400 0.129 0.000 0.876 318 E CB -0.150 29.595 29.700 0.075 0.000 0.843 318 E HN 0.227 nan 8.360 nan 0.000 0.530 319 N N 0.567 119.410 118.700 0.239 0.000 2.236 319 N HA 0.041 4.782 4.740 0.001 0.000 0.196 319 N C 1.556 177.245 175.510 0.299 0.000 1.114 319 N CA -0.103 53.100 53.050 0.256 0.000 0.859 319 N CB 0.269 38.920 38.487 0.273 0.000 0.982 319 N HN 0.113 nan 8.380 nan 0.000 0.493 320 L N 1.879 123.295 121.223 0.323 0.000 1.976 320 L HA -0.277 4.064 4.340 0.001 0.000 0.223 320 L C 2.044 178.994 176.870 0.133 0.000 1.081 320 L CA 2.023 57.000 54.840 0.228 0.000 0.784 320 L CB -0.391 41.800 42.059 0.220 0.000 0.896 320 L HN -0.146 nan 8.230 nan 0.000 0.438 321 K N -0.208 120.265 120.400 0.122 0.000 2.001 321 K HA -0.122 4.198 4.320 0.001 0.000 0.214 321 K C 2.126 178.782 176.600 0.094 0.000 1.050 321 K CA 1.929 58.270 56.287 0.090 0.000 0.934 321 K CB -1.171 31.377 32.500 0.080 0.000 0.718 321 K HN 0.542 nan 8.250 nan 0.000 0.443 322 A N 0.507 123.392 122.820 0.109 0.000 1.917 322 A HA -0.182 4.138 4.320 0.001 0.000 0.219 322 A C 2.336 179.993 177.584 0.122 0.000 1.182 322 A CA 2.438 54.539 52.037 0.106 0.000 0.633 322 A CB -1.022 18.043 19.000 0.109 0.000 0.819 322 A HN 0.351 nan 8.150 nan 0.000 0.448 323 A N -0.877 122.037 122.820 0.156 0.000 1.873 323 A HA -0.207 4.114 4.320 0.001 0.000 0.215 323 A C 2.119 179.779 177.584 0.128 0.000 1.186 323 A CA 1.612 53.752 52.037 0.172 0.000 0.616 323 A CB -0.629 18.508 19.000 0.227 0.000 0.823 323 A HN 0.644 nan 8.150 nan 0.000 0.442 324 Q N -1.113 118.742 119.800 0.091 0.000 2.170 324 Q HA -0.230 4.110 4.340 0.001 0.000 0.203 324 Q C 2.032 178.105 176.000 0.122 0.000 0.976 324 Q CA 1.542 57.404 55.803 0.099 0.000 0.858 324 Q CB -0.138 28.633 28.738 0.055 0.000 0.907 324 Q HN 0.708 nan 8.270 nan 0.000 0.433 325 E N 0.898 121.151 120.200 0.089 0.000 2.110 325 E HA -0.188 4.162 4.350 0.001 0.000 0.193 325 E C 1.701 178.338 176.600 0.061 0.000 0.988 325 E CA 1.054 57.491 56.400 0.061 0.000 0.804 325 E CB 0.123 29.856 29.700 0.055 0.000 0.745 325 E HN 0.220 nan 8.360 nan 0.000 0.458 326 E N -0.496 119.760 120.200 0.093 0.000 2.051 326 E HA -0.197 4.154 4.350 0.001 0.000 0.192 326 E C 1.991 178.653 176.600 0.104 0.000 0.991 326 E CA 1.127 57.583 56.400 0.093 0.000 0.799 326 E CB -0.663 29.107 29.700 0.117 0.000 0.748 326 E HN 0.431 nan 8.360 nan 0.000 0.449 327 Y N 1.768 122.076 120.300 0.013 0.000 2.145 327 Y HA -0.201 4.349 4.550 0.001 0.000 0.286 327 Y C 2.232 178.126 175.900 -0.010 0.000 1.145 327 Y CA 1.169 59.267 58.100 -0.003 0.000 1.148 327 Y CB -0.519 37.923 38.460 -0.029 0.000 0.981 327 Y HN -0.198 nan 8.280 nan 0.000 0.507 328 V N 0.708 120.472 119.914 -0.250 0.000 2.594 328 V HA -0.279 3.841 4.120 0.001 0.000 0.253 328 V C 2.352 178.319 176.094 -0.212 0.000 1.069 328 V CA 2.206 64.313 62.300 -0.322 0.000 1.082 328 V CB -0.749 31.000 31.823 -0.123 0.000 0.680 328 V HN 0.262 nan 8.190 nan 0.000 0.469 329 K N -0.015 120.317 120.400 -0.113 0.000 2.001 329 K HA -0.108 4.212 4.320 0.001 0.000 0.208 329 K C 2.396 178.941 176.600 -0.093 0.000 1.048 329 K CA 1.084 57.334 56.287 -0.063 0.000 0.932 329 K CB -0.098 32.397 32.500 -0.009 0.000 0.715 329 K HN 0.186 nan 8.250 nan 0.000 0.437 330 R N 0.124 120.558 120.500 -0.110 0.000 2.075 330 R HA 0.027 4.368 4.340 0.001 0.000 0.232 330 R C 2.216 178.367 176.300 -0.247 0.000 1.126 330 R CA 1.358 57.375 56.100 -0.139 0.000 0.963 330 R CB -1.156 29.107 30.300 -0.061 0.000 0.858 330 R HN 0.303 nan 8.270 nan 0.000 0.435 331 A N 1.237 123.864 122.820 -0.321 0.000 1.902 331 A HA -0.093 4.227 4.320 0.001 0.000 0.217 331 A C 2.366 179.797 177.584 -0.255 0.000 1.181 331 A CA 1.178 53.008 52.037 -0.345 0.000 0.623 331 A CB -0.561 18.131 19.000 -0.514 0.000 0.818 331 A HN 0.195 nan 8.150 nan 0.000 0.443 332 L N -1.018 120.087 121.223 -0.197 0.000 2.093 332 L HA -0.144 4.196 4.340 0.001 0.000 0.208 332 L C 3.107 179.919 176.870 -0.096 0.000 1.085 332 L CA 0.915 55.691 54.840 -0.107 0.000 0.755 332 L CB -0.599 41.420 42.059 -0.066 0.000 0.904 332 L HN 0.440 nan 8.230 nan 0.000 0.435 333 A N 0.405 123.145 122.820 -0.134 0.000 1.877 333 A HA -0.210 4.111 4.320 0.001 0.000 0.216 333 A C 2.058 179.377 177.584 -0.441 0.000 1.186 333 A CA 1.860 53.776 52.037 -0.203 0.000 0.620 333 A CB -0.564 18.266 19.000 -0.284 0.000 0.822 333 A HN 0.437 nan 8.150 nan 0.000 0.443 334 N N -0.196 118.209 118.700 -0.493 0.000 2.244 334 N HA -0.105 4.635 4.740 0.001 0.000 0.183 334 N C 1.977 177.270 175.510 -0.361 0.000 1.016 334 N CA 1.322 53.998 53.050 -0.624 0.000 0.866 334 N CB -0.283 37.470 38.487 -1.223 0.000 0.980 334 N HN 0.502 nan 8.380 nan 0.000 0.430 335 S N 0.906 116.495 115.700 -0.183 0.000 2.382 335 S HA 0.033 4.504 4.470 0.001 0.000 0.228 335 S C 1.998 176.628 174.600 0.050 0.000 1.027 335 S CA 0.559 58.798 58.200 0.065 0.000 0.991 335 S CB -0.076 63.156 63.200 0.054 0.000 0.823 335 S HN 0.214 nan 8.310 nan 0.000 0.469 336 L N 0.833 122.064 121.223 0.014 0.000 2.109 336 L HA 0.034 4.374 4.340 0.001 0.000 0.207 336 L C 2.930 179.850 176.870 0.084 0.000 1.086 336 L CA 1.041 55.926 54.840 0.076 0.000 0.760 336 L CB -0.625 41.529 42.059 0.159 0.000 0.910 336 L HN 0.412 nan 8.230 nan 0.000 0.437 337 A N 0.085 122.909 122.820 0.007 0.000 1.972 337 A HA -0.118 4.202 4.320 0.001 0.000 0.219 337 A C 2.416 180.046 177.584 0.077 0.000 1.169 337 A CA 1.470 53.520 52.037 0.022 0.000 0.635 337 A CB -0.557 18.372 19.000 -0.120 0.000 0.810 337 A HN 0.381 nan 8.150 nan 0.000 0.446 338 A N -0.858 122.023 122.820 0.102 0.000 2.172 338 A HA -0.065 4.255 4.320 0.001 0.000 0.216 338 A C 1.760 179.407 177.584 0.106 0.000 1.154 338 A CA 1.300 53.422 52.037 0.142 0.000 0.701 338 A CB -0.306 18.807 19.000 0.188 0.000 0.789 338 A HN 0.694 nan 8.150 nan 0.000 0.465 339 Q N -1.885 117.969 119.800 0.090 0.000 2.189 339 Q HA 0.324 4.665 4.340 0.001 0.000 0.223 339 Q C 0.856 176.900 176.000 0.074 0.000 0.828 339 Q CA 0.182 56.030 55.803 0.074 0.000 0.967 339 Q CB 0.603 29.379 28.738 0.063 0.000 1.139 339 Q HN 0.742 nan 8.270 nan 0.000 0.497 340 G N 2.405 111.257 108.800 0.086 0.000 2.198 340 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 340 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 340 G C 0.416 175.363 174.900 0.079 0.000 1.025 340 G CA 0.612 45.762 45.100 0.083 0.000 0.769 340 G HN 0.304 nan 8.290 nan 0.000 0.507 341 K N -0.857 119.598 120.400 0.092 0.000 2.455 341 K HA 0.219 4.539 4.320 0.001 0.000 0.206 341 K C 0.124 176.789 176.600 0.109 0.000 1.027 341 K CA -0.663 55.670 56.287 0.076 0.000 1.113 341 K CB 0.765 33.300 32.500 0.060 0.000 0.850 341 K HN 0.356 nan 8.250 nan 0.000 0.503 342 Y N 2.684 122.978 120.300 -0.010 0.000 2.393 342 Y HA 0.032 4.582 4.550 0.000 0.000 0.338 342 Y C -0.045 175.838 175.900 -0.029 0.000 1.029 342 Y CA -0.358 57.728 58.100 -0.024 0.000 1.239 342 Y CB 0.624 39.064 38.460 -0.033 0.000 1.170 342 Y HN -0.008 nan 8.280 nan 0.000 0.515 343 T N 6.363 120.597 114.554 -0.534 0.000 3.060 343 T HA 0.477 4.828 4.350 0.001 0.000 0.367 343 T C -2.098 172.190 174.700 -0.687 0.000 1.229 343 T CA -1.665 60.164 62.100 -0.451 0.000 1.104 343 T CB 0.408 69.143 68.868 -0.222 0.000 1.083 343 T HN 0.411 nan 8.240 nan 0.000 0.524 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 62.771 63.100 -0.548 0.000 0.800 344 P CB 0.000 31.551 31.700 -0.248 0.000 0.726