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 2cwn_1_A DATA FIRST_RESID 11 DATA SEQUENCE SGSALDQLKQ FTTVVADTGD FNAIDEYKPQ DATTNPSLIL AAAQMPAYQE DATA SEQUENCE LVEEAIAYGK KLGGPQEEQI KNAIDKLFVL FGAEILKKIP GRVSTEVDAR DATA SEQUENCE LSFDKDAMVA RARRLIELYK EAGVGKDRIL IKLSSTWEGI QAGKELEEQH DATA SEQUENCE GIHCNMTLLF SFAQAVACAE AGVTLISPFV GRILDWHVAN TDKKSYEPQG DATA SEQUENCE DPGVKSVTKI YNYYKKFGYK TIVMGASFRN TGEIKALAGC DFLTISPKLL DATA SEQUENCE GELLKDNSKL APALSVKAAQ TSDSEKIHLD EKAFRWLHNE DQMAVEKLSD DATA SEQUENCE GIRKFAADAI KLERMLTERM F 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.594 174.600 -0.009 0.000 1.055 11 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 11 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 12 G N 2.937 111.733 108.800 -0.007 0.000 3.356 12 G HA2 0.286 4.246 3.960 0.001 0.000 0.239 12 G HA3 0.286 4.246 3.960 0.001 0.000 0.239 12 G C 0.473 175.372 174.900 -0.001 0.000 1.252 12 G CA 0.310 45.407 45.100 -0.005 0.000 1.611 12 G HN 0.576 nan 8.290 nan 0.000 0.580 13 S N -0.843 114.856 115.700 -0.002 0.000 2.600 13 S HA 0.491 4.961 4.470 0.001 0.000 0.265 13 S C 1.797 176.396 174.600 -0.002 0.000 1.325 13 S CA 0.097 58.297 58.200 0.001 0.000 1.002 13 S CB 1.580 64.785 63.200 0.007 0.000 0.921 13 S HN 0.529 nan 8.310 nan 0.000 0.554 14 A N 0.760 123.578 122.820 -0.004 0.000 1.972 14 A HA -0.029 4.292 4.320 0.001 0.000 0.219 14 A C 1.989 179.563 177.584 -0.017 0.000 1.169 14 A CA 1.477 53.511 52.037 -0.006 0.000 0.635 14 A CB -0.939 18.050 19.000 -0.018 0.000 0.810 14 A HN 0.900 nan 8.150 nan 0.000 0.446 15 L N 0.220 121.428 121.223 -0.024 0.000 2.005 15 L HA -0.139 4.202 4.340 0.001 0.000 0.207 15 L C 1.692 178.540 176.870 -0.037 0.000 1.072 15 L CA 2.461 57.281 54.840 -0.034 0.000 0.744 15 L CB -0.724 41.329 42.059 -0.010 0.000 0.895 15 L HN 0.370 nan 8.230 nan 0.000 0.433 16 D N -0.927 119.455 120.400 -0.029 0.000 2.144 16 D HA -0.209 4.431 4.640 0.001 0.000 0.199 16 D C 2.102 178.351 176.300 -0.086 0.000 0.984 16 D CA 1.266 55.235 54.000 -0.051 0.000 0.834 16 D CB 0.039 40.817 40.800 -0.037 0.000 0.955 16 D HN 0.560 nan 8.370 nan 0.000 0.465 17 Q N 0.054 119.823 119.800 -0.052 0.000 2.079 17 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 17 Q C 2.278 178.237 176.000 -0.068 0.000 0.974 17 Q CA 0.550 56.328 55.803 -0.042 0.000 0.840 17 Q CB -0.096 28.678 28.738 0.061 0.000 0.898 17 Q HN 0.151 nan 8.270 nan 0.000 0.430 18 L N 1.456 122.675 121.223 -0.006 0.000 2.042 18 L HA -0.202 4.138 4.340 0.001 0.000 0.210 18 L C 1.654 178.472 176.870 -0.086 0.000 1.076 18 L CA 1.855 56.714 54.840 0.032 0.000 0.749 18 L CB -0.238 41.809 42.059 -0.019 0.000 0.893 18 L HN -0.002 nan 8.230 nan 0.000 0.432 19 K N -0.728 119.582 120.400 -0.151 0.000 2.442 19 K HA -0.188 4.133 4.320 0.001 0.000 0.199 19 K C 1.893 178.316 176.600 -0.295 0.000 1.044 19 K CA 1.348 57.523 56.287 -0.188 0.000 0.941 19 K CB -0.148 32.264 32.500 -0.146 0.000 0.759 19 K HN 0.612 nan 8.250 nan 0.000 0.472 20 Q N -0.798 118.679 119.800 -0.537 0.000 2.311 20 Q HA -0.046 4.295 4.340 0.001 0.000 0.203 20 Q C 0.988 176.511 176.000 -0.795 0.000 0.954 20 Q CA 1.025 56.357 55.803 -0.784 0.000 0.885 20 Q CB 0.193 28.191 28.738 -1.233 0.000 0.963 20 Q HN 0.382 nan 8.270 nan 0.000 0.471 21 F N -1.189 118.731 119.950 -0.049 0.000 2.752 21 F HA 0.284 4.811 4.527 0.001 0.000 0.310 21 F C 0.508 176.277 175.800 -0.052 0.000 1.097 21 F CA -0.213 57.762 58.000 -0.041 0.000 1.238 21 F CB 1.044 40.018 39.000 -0.043 0.000 1.061 21 F HN -0.290 nan 8.300 nan 0.000 0.591 22 T N -0.184 114.387 114.554 0.028 0.000 2.912 22 T HA 0.312 4.663 4.350 0.001 0.000 0.299 22 T C -0.385 174.211 174.700 -0.174 0.000 1.052 22 T CA -0.578 61.501 62.100 -0.035 0.000 0.996 22 T CB 2.091 70.955 68.868 -0.006 0.000 1.070 22 T HN -0.262 nan 8.240 nan 0.000 0.465 23 T N 2.625 116.968 114.554 -0.351 0.000 2.737 23 T HA 0.360 4.711 4.350 0.001 0.000 0.296 23 T C 0.374 174.814 174.700 -0.433 0.000 0.922 23 T CA -0.321 61.431 62.100 -0.579 0.000 1.079 23 T CB 0.311 68.375 68.868 -1.340 0.000 0.892 23 T HN 0.327 nan 8.240 nan 0.000 0.514 24 V N 5.151 124.917 119.914 -0.247 0.000 2.583 24 V HA 0.319 4.439 4.120 0.001 0.000 0.287 24 V C 0.229 176.283 176.094 -0.067 0.000 1.051 24 V CA -0.359 61.864 62.300 -0.128 0.000 1.010 24 V CB 1.287 33.056 31.823 -0.090 0.000 0.988 24 V HN 0.632 nan 8.190 nan 0.000 0.478 25 V N 3.708 123.625 119.914 0.005 0.000 2.656 25 V HA 0.726 4.846 4.120 0.001 0.000 0.307 25 V C 0.229 176.354 176.094 0.052 0.000 1.051 25 V CA -0.788 61.553 62.300 0.068 0.000 0.893 25 V CB 1.897 33.815 31.823 0.158 0.000 0.999 25 V HN 0.970 nan 8.190 nan 0.000 0.426 26 A N 2.184 125.041 122.820 0.062 0.000 2.289 26 A HA 0.585 4.906 4.320 0.001 0.000 0.298 26 A C -0.310 177.305 177.584 0.053 0.000 1.208 26 A CA -0.199 51.872 52.037 0.057 0.000 0.845 26 A CB 0.317 19.375 19.000 0.098 0.000 1.125 26 A HN 0.816 nan 8.150 nan 0.000 0.517 27 D N 1.807 122.228 120.400 0.035 0.000 2.499 27 D HA 0.503 5.143 4.640 0.001 0.000 0.225 27 D C -0.241 176.069 176.300 0.016 0.000 1.124 27 D CA 0.574 54.589 54.000 0.026 0.000 0.938 27 D CB 0.381 41.194 40.800 0.022 0.000 1.014 27 D HN 0.520 nan 8.370 nan 0.000 0.517 28 T N 0.149 114.710 114.554 0.012 0.000 2.775 28 T HA 0.525 4.875 4.350 0.001 0.000 0.320 28 T C 0.659 175.338 174.700 -0.034 0.000 1.597 28 T CA -0.226 61.871 62.100 -0.004 0.000 1.022 28 T CB 0.923 69.810 68.868 0.032 0.000 1.485 28 T HN 0.093 nan 8.240 nan 0.000 0.494 29 G N 0.539 109.278 108.800 -0.102 0.000 2.921 29 G HA2 0.165 4.126 3.960 0.001 0.000 0.213 29 G HA3 0.165 4.126 3.960 0.001 0.000 0.213 29 G C 0.321 175.152 174.900 -0.115 0.000 1.143 29 G CA 0.026 44.997 45.100 -0.215 0.000 0.764 29 G HN 0.681 nan 8.290 nan 0.000 0.542 30 D N 1.438 121.820 120.400 -0.031 0.000 2.455 30 D HA 0.072 4.712 4.640 0.001 0.000 0.234 30 D C 1.415 177.739 176.300 0.040 0.000 1.224 30 D CA -0.839 53.177 54.000 0.028 0.000 0.999 30 D CB -0.161 40.702 40.800 0.104 0.000 1.072 30 D HN 0.270 nan 8.370 nan 0.000 0.514 31 F N 1.851 121.848 119.950 0.078 0.000 2.641 31 F HA 0.056 4.583 4.527 0.000 0.000 0.298 31 F C 1.283 177.161 175.800 0.130 0.000 1.146 31 F CA 0.055 58.105 58.000 0.084 0.000 1.464 31 F CB -0.502 38.517 39.000 0.032 0.000 1.101 31 F HN 0.098 nan 8.300 nan 0.000 0.585 32 N N 0.840 119.565 118.700 0.042 0.000 2.398 32 N HA 0.166 4.906 4.740 0.001 0.000 0.188 32 N C 1.002 176.562 175.510 0.082 0.000 1.122 32 N CA 0.866 53.980 53.050 0.105 0.000 0.866 32 N CB 0.314 38.813 38.487 0.020 0.000 0.970 32 N HN 0.450 nan 8.380 nan 0.000 0.462 33 A N -0.204 122.674 122.820 0.096 0.000 2.701 33 A HA 0.392 4.713 4.320 0.001 0.000 0.297 33 A C 1.299 178.967 177.584 0.140 0.000 1.197 33 A CA -0.342 51.751 52.037 0.093 0.000 0.963 33 A CB 0.027 19.095 19.000 0.113 0.000 1.175 33 A HN 0.049 nan 8.150 nan 0.000 0.531 34 I N -0.504 120.139 120.570 0.123 0.000 2.962 34 I HA -0.006 4.165 4.170 0.001 0.000 0.246 34 I C 1.958 178.117 176.117 0.071 0.000 1.091 34 I CA 0.863 62.254 61.300 0.152 0.000 1.469 34 I CB -0.187 37.904 38.000 0.153 0.000 1.324 34 I HN 0.445 nan 8.210 nan 0.000 0.461 35 D N 1.559 121.977 120.400 0.031 0.000 2.362 35 D HA -0.253 4.388 4.640 0.001 0.000 0.215 35 D C 1.461 177.699 176.300 -0.103 0.000 0.978 35 D CA 1.161 55.153 54.000 -0.012 0.000 0.921 35 D CB -0.597 40.204 40.800 0.002 0.000 0.895 35 D HN 0.505 nan 8.370 nan 0.000 0.494 36 E N -0.465 119.583 120.200 -0.253 0.000 2.153 36 E HA -0.204 4.146 4.350 0.001 0.000 0.194 36 E C 0.939 177.244 176.600 -0.491 0.000 0.988 36 E CA 0.919 57.046 56.400 -0.455 0.000 0.811 36 E CB -0.440 28.804 29.700 -0.761 0.000 0.746 36 E HN 0.484 nan 8.360 nan 0.000 0.466 37 Y N 0.399 120.699 120.300 0.001 0.000 2.457 37 Y HA 0.190 4.740 4.550 0.001 0.000 0.263 37 Y C 0.032 175.922 175.900 -0.017 0.000 1.164 37 Y CA -0.425 57.669 58.100 -0.011 0.000 1.274 37 Y CB 0.302 38.756 38.460 -0.010 0.000 1.097 37 Y HN -0.251 nan 8.280 nan 0.000 0.523 38 K N 0.542 120.978 120.400 0.059 0.000 3.490 38 K HA -0.173 4.148 4.320 0.001 0.000 0.273 38 K C -2.843 173.780 176.600 0.038 0.000 0.916 38 K CA 0.309 56.616 56.287 0.033 0.000 0.718 38 K CB -1.607 30.897 32.500 0.006 0.000 1.477 38 K HN 0.355 nan 8.250 nan 0.000 0.452 39 P HA 0.105 nan 4.420 nan 0.000 0.279 39 P C 0.679 177.989 177.300 0.016 0.000 1.252 39 P CA -0.302 62.819 63.100 0.035 0.000 0.811 39 P CB 1.174 32.914 31.700 0.066 0.000 1.035 40 Q N 1.141 120.934 119.800 -0.012 0.000 2.033 40 Q HA -0.018 4.323 4.340 0.001 0.000 0.196 40 Q C 0.053 176.083 176.000 0.050 0.000 0.970 40 Q CA 1.924 57.725 55.803 -0.004 0.000 0.828 40 Q CB -0.158 28.543 28.738 -0.063 0.000 0.895 40 Q HN 0.429 nan 8.270 nan 0.000 0.440 41 D N -1.502 118.949 120.400 0.085 0.000 2.654 41 D HA 0.740 5.381 4.640 0.001 0.000 0.255 41 D C -1.321 175.035 176.300 0.093 0.000 1.101 41 D CA -0.108 53.959 54.000 0.112 0.000 1.116 41 D CB 1.645 42.561 40.800 0.193 0.000 1.348 41 D HN 0.209 nan 8.370 nan 0.000 0.609 42 A N -0.323 122.547 122.820 0.083 0.000 2.574 42 A HA 0.697 5.017 4.320 0.001 0.000 0.297 42 A C -0.919 176.699 177.584 0.058 0.000 1.062 42 A CA -0.647 51.433 52.037 0.073 0.000 0.686 42 A CB 1.554 20.598 19.000 0.072 0.000 1.285 42 A HN 0.490 nan 8.150 nan 0.000 0.403 43 T N -0.904 113.678 114.554 0.047 0.000 2.893 43 T HA 0.838 5.188 4.350 0.001 0.000 0.293 43 T C -0.151 174.547 174.700 -0.003 0.000 1.027 43 T CA 0.009 62.126 62.100 0.028 0.000 0.988 43 T CB 1.515 70.405 68.868 0.036 0.000 1.043 43 T HN 1.737 nan 8.240 nan 0.000 0.461 44 T N -0.125 114.408 114.554 -0.034 0.000 2.907 44 T HA 0.850 5.201 4.350 0.001 0.000 0.290 44 T C -0.840 173.778 174.700 -0.136 0.000 1.066 44 T CA -0.871 61.163 62.100 -0.111 0.000 1.012 44 T CB 1.723 70.479 68.868 -0.186 0.000 1.184 44 T HN 1.072 nan 8.240 nan 0.000 0.522 45 N N -1.066 117.498 118.700 -0.225 0.000 2.825 45 N HA 0.509 5.249 4.740 0.001 0.000 0.253 45 N C -2.809 172.472 175.510 -0.383 0.000 1.426 45 N CA -1.852 51.005 53.050 -0.321 0.000 0.851 45 N CB 0.728 39.022 38.487 -0.321 0.000 1.470 45 N HN 0.237 nan 8.380 nan 0.000 0.517 46 P HA -0.131 nan 4.420 nan 0.000 0.216 46 P C 0.752 178.018 177.300 -0.057 0.000 1.153 46 P CA 1.780 64.812 63.100 -0.113 0.000 0.858 46 P CB 0.121 31.795 31.700 -0.044 0.000 0.789 47 S N -0.905 114.821 115.700 0.043 0.000 2.383 47 S HA -0.074 4.396 4.470 0.001 0.000 0.227 47 S C 1.841 176.438 174.600 -0.006 0.000 1.026 47 S CA 1.033 59.307 58.200 0.122 0.000 0.981 47 S CB -1.028 62.343 63.200 0.284 0.000 0.818 47 S HN 0.121 nan 8.310 nan 0.000 0.472 48 L N 0.956 122.132 121.223 -0.079 0.000 2.109 48 L HA -0.048 4.292 4.340 0.001 0.000 0.207 48 L C 2.117 178.806 176.870 -0.303 0.000 1.086 48 L CA 0.688 55.438 54.840 -0.150 0.000 0.760 48 L CB -0.507 41.464 42.059 -0.147 0.000 0.910 48 L HN 0.284 nan 8.230 nan 0.000 0.437 49 I N -0.204 120.097 120.570 -0.448 0.000 2.252 49 I HA -0.254 3.917 4.170 0.001 0.000 0.245 49 I C 2.528 178.417 176.117 -0.381 0.000 1.102 49 I CA 1.275 62.171 61.300 -0.673 0.000 1.385 49 I CB -0.996 36.424 38.000 -0.966 0.000 1.064 49 I HN 0.257 nan 8.210 nan 0.000 0.414 50 L N 1.692 122.808 121.223 -0.178 0.000 2.042 50 L HA -0.145 4.195 4.340 0.001 0.000 0.210 50 L C 2.569 179.417 176.870 -0.037 0.000 1.076 50 L CA 2.297 57.112 54.840 -0.042 0.000 0.749 50 L CB -0.929 41.145 42.059 0.026 0.000 0.893 50 L HN 0.172 nan 8.230 nan 0.000 0.432 51 A N -0.367 122.418 122.820 -0.059 0.000 1.877 51 A HA -0.084 4.237 4.320 0.001 0.000 0.216 51 A C 2.464 180.040 177.584 -0.013 0.000 1.186 51 A CA 2.041 54.064 52.037 -0.024 0.000 0.620 51 A CB -1.304 17.683 19.000 -0.023 0.000 0.822 51 A HN 0.613 nan 8.150 nan 0.000 0.443 52 A N -0.254 122.507 122.820 -0.097 0.000 1.930 52 A HA 0.210 4.530 4.320 0.001 0.000 0.217 52 A C 2.413 180.126 177.584 0.214 0.000 1.175 52 A CA 1.867 53.908 52.037 0.006 0.000 0.627 52 A CB -0.957 17.823 19.000 -0.366 0.000 0.815 52 A HN 1.142 nan 8.150 nan 0.000 0.443 53 A N -0.980 121.889 122.820 0.082 0.000 2.178 53 A HA -0.134 4.186 4.320 0.001 0.000 0.218 53 A C 1.910 179.611 177.584 0.196 0.000 1.157 53 A CA 1.424 53.615 52.037 0.257 0.000 0.689 53 A CB -0.394 18.712 19.000 0.177 0.000 0.787 53 A HN 0.679 nan 8.150 nan 0.000 0.465 54 Q N -1.174 118.705 119.800 0.132 0.000 2.356 54 Q HA 0.264 4.605 4.340 0.001 0.000 0.205 54 Q C -0.060 175.988 176.000 0.079 0.000 0.901 54 Q CA -0.177 55.682 55.803 0.093 0.000 0.938 54 Q CB 0.180 28.955 28.738 0.062 0.000 1.081 54 Q HN 0.647 nan 8.270 nan 0.000 0.517 55 M N 1.141 120.807 119.600 0.109 0.000 2.185 55 M HA 0.100 4.580 4.480 0.001 0.000 0.357 55 M C -1.805 174.478 176.300 -0.029 0.000 1.260 55 M CA -1.821 53.490 55.300 0.019 0.000 1.124 55 M CB 0.821 33.409 32.600 -0.021 0.000 1.600 55 M HN -0.174 nan 8.290 nan 0.000 0.467 56 P HA -0.178 nan 4.420 nan 0.000 0.216 56 P C 0.869 178.096 177.300 -0.123 0.000 1.150 56 P CA 1.379 64.439 63.100 -0.066 0.000 0.843 56 P CB 0.076 31.737 31.700 -0.064 0.000 0.787 57 A N -2.222 120.427 122.820 -0.285 0.000 2.178 57 A HA -0.139 4.182 4.320 0.001 0.000 0.218 57 A C 1.182 178.527 177.584 -0.399 0.000 1.157 57 A CA 1.127 52.908 52.037 -0.426 0.000 0.689 57 A CB -1.423 17.167 19.000 -0.684 0.000 0.787 57 A HN 0.317 nan 8.150 nan 0.000 0.465 58 Y N -1.759 118.549 120.300 0.012 0.000 2.660 58 Y HA 0.108 4.658 4.550 0.000 0.000 0.254 58 Y C 1.790 177.711 175.900 0.035 0.000 1.176 58 Y CA -0.605 57.512 58.100 0.029 0.000 1.195 58 Y CB 0.540 39.076 38.460 0.126 0.000 1.190 58 Y HN 0.163 nan 8.280 nan 0.000 0.535 59 Q N 0.998 120.877 119.800 0.131 0.000 2.291 59 Q HA -0.173 4.167 4.340 0.001 0.000 0.206 59 Q C 1.338 177.380 176.000 0.070 0.000 0.976 59 Q CA 1.258 57.118 55.803 0.095 0.000 0.875 59 Q CB 0.019 28.788 28.738 0.053 0.000 0.927 59 Q HN 0.678 nan 8.270 nan 0.000 0.450 60 E N 0.074 120.311 120.200 0.063 0.000 2.150 60 E HA -0.089 4.261 4.350 0.001 0.000 0.193 60 E C 2.055 178.663 176.600 0.013 0.000 0.985 60 E CA 0.497 56.919 56.400 0.036 0.000 0.814 60 E CB 0.003 29.725 29.700 0.037 0.000 0.752 60 E HN 0.304 nan 8.360 nan 0.000 0.466 61 L N 0.421 121.643 121.223 -0.003 0.000 2.056 61 L HA -0.138 4.202 4.340 0.001 0.000 0.207 61 L C 2.467 179.327 176.870 -0.018 0.000 1.078 61 L CA 0.663 55.450 54.840 -0.089 0.000 0.749 61 L CB -0.496 41.373 42.059 -0.317 0.000 0.901 61 L HN 0.050 nan 8.230 nan 0.000 0.433 62 V N -0.238 119.706 119.914 0.051 0.000 2.343 62 V HA -0.225 3.895 4.120 0.001 0.000 0.247 62 V C 2.576 178.701 176.094 0.052 0.000 1.051 62 V CA 1.581 63.934 62.300 0.087 0.000 1.036 62 V CB -0.447 31.446 31.823 0.116 0.000 0.654 62 V HN 0.416 nan 8.190 nan 0.000 0.451 63 E N -0.105 120.116 120.200 0.035 0.000 2.110 63 E HA -0.232 4.118 4.350 0.001 0.000 0.193 63 E C 2.207 178.817 176.600 0.016 0.000 0.988 63 E CA 1.312 57.724 56.400 0.020 0.000 0.804 63 E CB -0.173 29.537 29.700 0.015 0.000 0.745 63 E HN 0.653 nan 8.360 nan 0.000 0.458 64 E N 0.978 121.185 120.200 0.011 0.000 2.106 64 E HA -0.059 4.291 4.350 0.001 0.000 0.192 64 E C 1.857 178.479 176.600 0.037 0.000 0.984 64 E CA 1.268 57.674 56.400 0.011 0.000 0.806 64 E CB -0.240 29.448 29.700 -0.020 0.000 0.750 64 E HN 0.166 nan 8.360 nan 0.000 0.458 65 A N 0.513 123.354 122.820 0.035 0.000 1.933 65 A HA -0.116 4.205 4.320 0.001 0.000 0.218 65 A C 2.334 179.976 177.584 0.096 0.000 1.175 65 A CA 1.411 53.490 52.037 0.071 0.000 0.628 65 A CB -0.653 18.394 19.000 0.078 0.000 0.814 65 A HN 0.354 nan 8.150 nan 0.000 0.444 66 I N -0.331 120.267 120.570 0.048 0.000 2.252 66 I HA -0.266 3.905 4.170 0.001 0.000 0.245 66 I C 2.971 179.085 176.117 -0.005 0.000 1.102 66 I CA 0.973 62.273 61.300 0.001 0.000 1.385 66 I CB -0.346 37.632 38.000 -0.036 0.000 1.064 66 I HN 0.362 nan 8.210 nan 0.000 0.414 67 A N 0.213 123.045 122.820 0.020 0.000 1.908 67 A HA -0.295 4.025 4.320 0.001 0.000 0.218 67 A C 2.289 179.900 177.584 0.045 0.000 1.181 67 A CA 1.658 53.706 52.037 0.019 0.000 0.627 67 A CB -1.026 17.992 19.000 0.030 0.000 0.818 67 A HN 0.510 nan 8.150 nan 0.000 0.445 68 Y N 0.730 121.012 120.300 -0.031 0.000 2.145 68 Y HA -0.053 4.498 4.550 0.001 0.000 0.286 68 Y C 2.518 178.405 175.900 -0.021 0.000 1.145 68 Y CA 1.481 59.566 58.100 -0.026 0.000 1.148 68 Y CB -0.856 37.588 38.460 -0.027 0.000 0.981 68 Y HN 0.233 nan 8.280 nan 0.000 0.507 69 G N 0.090 108.899 108.800 0.015 0.000 2.440 69 G HA2 -0.291 3.669 3.960 0.001 0.000 0.218 69 G HA3 -0.291 3.669 3.960 0.001 0.000 0.218 69 G C 1.701 176.542 174.900 -0.098 0.000 1.154 69 G CA 1.160 46.229 45.100 -0.052 0.000 0.767 69 G HN 0.394 nan 8.290 nan 0.000 0.552 70 K N 0.220 120.567 120.400 -0.089 0.000 2.057 70 K HA -0.034 4.286 4.320 0.001 0.000 0.207 70 K C 2.446 178.994 176.600 -0.086 0.000 1.049 70 K CA 1.077 57.318 56.287 -0.077 0.000 0.931 70 K CB -0.144 32.305 32.500 -0.085 0.000 0.714 70 K HN 0.224 nan 8.250 nan 0.000 0.440 71 K N 1.462 121.785 120.400 -0.128 0.000 2.032 71 K HA -0.147 4.173 4.320 0.001 0.000 0.209 71 K C 1.857 178.357 176.600 -0.167 0.000 1.048 71 K CA 1.310 57.512 56.287 -0.141 0.000 0.927 71 K CB -0.076 32.324 32.500 -0.167 0.000 0.712 71 K HN 0.133 nan 8.250 nan 0.000 0.441 72 L N 0.463 121.531 121.223 -0.258 0.000 2.478 72 L HA 0.029 4.369 4.340 0.001 0.000 0.223 72 L C 1.372 178.179 176.870 -0.106 0.000 1.140 72 L CA 0.396 55.112 54.840 -0.208 0.000 0.842 72 L CB -0.991 40.892 42.059 -0.292 0.000 0.953 72 L HN 0.520 nan 8.230 nan 0.000 0.452 73 G N 0.172 108.928 108.800 -0.072 0.000 2.633 73 G HA2 0.007 3.967 3.960 0.001 0.000 0.263 73 G HA3 0.007 3.967 3.960 0.001 0.000 0.263 73 G C 0.367 175.267 174.900 0.000 0.000 1.310 73 G CA -0.112 44.978 45.100 -0.016 0.000 0.914 73 G HN 0.896 nan 8.290 nan 0.000 0.569 74 G N -1.703 107.103 108.800 0.010 0.000 2.610 74 G HA2 0.356 4.317 3.960 0.001 0.000 0.304 74 G HA3 0.356 4.317 3.960 0.001 0.000 0.304 74 G C -1.866 173.042 174.900 0.014 0.000 1.309 74 G CA 0.622 45.726 45.100 0.006 0.000 0.906 74 G HN 1.521 nan 8.290 nan 0.000 0.521 75 P HA 0.171 nan 4.420 nan 0.000 0.273 75 P C 0.774 178.051 177.300 -0.039 0.000 1.250 75 P CA 0.047 63.123 63.100 -0.041 0.000 0.793 75 P CB 0.477 32.150 31.700 -0.045 0.000 1.011 76 Q N 0.104 119.802 119.800 -0.171 0.000 2.112 76 Q HA -0.229 4.112 4.340 0.001 0.000 0.206 76 Q C 1.830 177.837 176.000 0.012 0.000 0.987 76 Q CA 1.893 57.555 55.803 -0.235 0.000 0.858 76 Q CB -0.246 28.085 28.738 -0.679 0.000 0.905 76 Q HN 0.505 nan 8.270 nan 0.000 0.420 77 E N 0.747 120.933 120.200 -0.023 0.000 2.118 77 E HA -0.209 4.142 4.350 0.001 0.000 0.195 77 E C 1.668 178.290 176.600 0.036 0.000 0.992 77 E CA 1.167 57.576 56.400 0.014 0.000 0.804 77 E CB -0.078 29.619 29.700 -0.005 0.000 0.741 77 E HN 0.369 nan 8.360 nan 0.000 0.458 78 E N 0.417 120.635 120.200 0.029 0.000 2.046 78 E HA -0.203 4.147 4.350 0.001 0.000 0.190 78 E C 2.012 178.643 176.600 0.051 0.000 0.982 78 E CA 0.891 57.307 56.400 0.028 0.000 0.800 78 E CB 0.045 29.752 29.700 0.012 0.000 0.756 78 E HN 0.296 nan 8.360 nan 0.000 0.449 79 Q N 0.010 119.870 119.800 0.099 0.000 2.124 79 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 79 Q C 2.240 178.314 176.000 0.125 0.000 0.977 79 Q CA 1.027 56.904 55.803 0.123 0.000 0.850 79 Q CB 0.024 28.920 28.738 0.263 0.000 0.901 79 Q HN 0.385 nan 8.270 nan 0.000 0.429 80 I N 1.045 121.716 120.570 0.168 0.000 2.315 80 I HA -0.235 3.935 4.170 0.001 0.000 0.248 80 I C 2.328 178.492 176.117 0.078 0.000 1.117 80 I CA 1.317 62.700 61.300 0.139 0.000 1.404 80 I CB -0.860 37.237 38.000 0.161 0.000 1.071 80 I HN 0.240 nan 8.210 nan 0.000 0.419 81 K N 1.133 121.565 120.400 0.054 0.000 2.026 81 K HA -0.196 4.125 4.320 0.001 0.000 0.208 81 K C 1.817 178.430 176.600 0.022 0.000 1.048 81 K CA 1.518 57.814 56.287 0.014 0.000 0.929 81 K CB 0.008 32.510 32.500 0.004 0.000 0.713 81 K HN 0.254 nan 8.250 nan 0.000 0.439 82 N N 0.684 119.418 118.700 0.058 0.000 2.188 82 N HA -0.124 4.617 4.740 0.001 0.000 0.184 82 N C 1.713 177.342 175.510 0.197 0.000 1.018 82 N CA 1.279 54.406 53.050 0.128 0.000 0.858 82 N CB -0.269 38.263 38.487 0.076 0.000 0.989 82 N HN 0.323 nan 8.380 nan 0.000 0.426 83 A N 1.405 124.310 122.820 0.142 0.000 1.898 83 A HA -0.055 4.265 4.320 0.001 0.000 0.216 83 A C 2.295 179.945 177.584 0.109 0.000 1.181 83 A CA 0.772 52.894 52.037 0.141 0.000 0.620 83 A CB -0.641 18.414 19.000 0.092 0.000 0.819 83 A HN 0.276 nan 8.150 nan 0.000 0.442 84 I N -0.526 120.086 120.570 0.070 0.000 2.286 84 I HA -0.228 3.943 4.170 0.001 0.000 0.248 84 I C 1.625 177.723 176.117 -0.031 0.000 1.115 84 I CA 1.816 63.146 61.300 0.049 0.000 1.392 84 I CB -0.156 37.823 38.000 -0.035 0.000 1.065 84 I HN 0.251 nan 8.210 nan 0.000 0.418 85 D N 0.719 121.061 120.400 -0.096 0.000 2.117 85 D HA -0.223 4.417 4.640 0.001 0.000 0.198 85 D C 2.039 178.301 176.300 -0.063 0.000 0.982 85 D CA 1.090 55.007 54.000 -0.138 0.000 0.828 85 D CB -0.155 40.584 40.800 -0.102 0.000 0.967 85 D HN 0.171 nan 8.370 nan 0.000 0.464 86 K N 0.728 121.096 120.400 -0.052 0.000 2.057 86 K HA -0.115 4.206 4.320 0.001 0.000 0.207 86 K C 1.931 178.501 176.600 -0.050 0.000 1.049 86 K CA 0.610 56.795 56.287 -0.170 0.000 0.931 86 K CB -0.597 31.781 32.500 -0.204 0.000 0.714 86 K HN 0.039 nan 8.250 nan 0.000 0.440 87 L N -0.129 121.155 121.223 0.103 0.000 2.046 87 L HA -0.008 4.332 4.340 0.001 0.000 0.208 87 L C 1.853 178.948 176.870 0.374 0.000 1.077 87 L CA 1.651 56.626 54.840 0.226 0.000 0.747 87 L CB -0.676 41.574 42.059 0.318 0.000 0.896 87 L HN 0.138 nan 8.230 nan 0.000 0.432 88 F N -1.021 118.971 119.950 0.071 0.000 2.134 88 F HA -0.168 4.359 4.527 0.001 0.000 0.299 88 F C 2.437 178.245 175.800 0.014 0.000 1.097 88 F CA 1.484 59.526 58.000 0.069 0.000 1.264 88 F CB -1.011 37.990 39.000 0.001 0.000 1.001 88 F HN -0.106 nan 8.300 nan 0.000 0.479 89 V N -0.273 119.650 119.914 0.015 0.000 2.453 89 V HA -0.239 3.882 4.120 0.001 0.000 0.247 89 V C 2.402 178.360 176.094 -0.225 0.000 1.048 89 V CA 1.191 63.261 62.300 -0.383 0.000 1.049 89 V CB -0.662 30.753 31.823 -0.681 0.000 0.672 89 V HN 0.271 nan 8.190 nan 0.000 0.457 90 L N -1.345 119.795 121.223 -0.140 0.000 2.046 90 L HA -0.154 4.186 4.340 0.001 0.000 0.208 90 L C 2.406 179.158 176.870 -0.197 0.000 1.077 90 L CA 1.809 56.536 54.840 -0.189 0.000 0.747 90 L CB -0.539 41.386 42.059 -0.223 0.000 0.896 90 L HN 0.236 nan 8.230 nan 0.000 0.432 91 F N -0.076 119.824 119.950 -0.083 0.000 2.134 91 F HA -0.145 4.382 4.527 0.001 0.000 0.299 91 F C 2.510 178.268 175.800 -0.069 0.000 1.097 91 F CA 1.427 59.380 58.000 -0.078 0.000 1.264 91 F CB -0.921 38.031 39.000 -0.080 0.000 1.001 91 F HN 0.043 nan 8.300 nan 0.000 0.479 92 G N -0.419 108.506 108.800 0.208 0.000 2.446 92 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 92 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 92 G C 1.862 176.870 174.900 0.179 0.000 1.168 92 G CA 0.892 46.145 45.100 0.255 0.000 0.771 92 G HN 0.460 nan 8.290 nan 0.000 0.551 93 A N 0.397 123.304 122.820 0.145 0.000 1.933 93 A HA -0.006 4.314 4.320 0.001 0.000 0.218 93 A C 2.256 179.763 177.584 -0.128 0.000 1.175 93 A CA 1.925 53.990 52.037 0.045 0.000 0.628 93 A CB -0.256 18.736 19.000 -0.013 0.000 0.814 93 A HN 0.297 nan 8.150 nan 0.000 0.444 94 E N -0.135 119.882 120.200 -0.304 0.000 2.107 94 E HA -0.082 4.268 4.350 0.001 0.000 0.191 94 E C 1.947 178.279 176.600 -0.448 0.000 0.982 94 E CA 0.775 56.800 56.400 -0.625 0.000 0.809 94 E CB -0.338 28.473 29.700 -1.481 0.000 0.756 94 E HN 0.731 nan 8.360 nan 0.000 0.459 95 I N 0.898 121.344 120.570 -0.207 0.000 2.226 95 I HA -0.256 3.914 4.170 0.001 0.000 0.245 95 I C 2.314 178.423 176.117 -0.013 0.000 1.100 95 I CA 0.777 62.070 61.300 -0.011 0.000 1.374 95 I CB -0.199 37.847 38.000 0.078 0.000 1.057 95 I HN 0.045 nan 8.210 nan 0.000 0.413 96 L N 0.422 121.628 121.223 -0.027 0.000 2.265 96 L HA -0.204 4.136 4.340 0.001 0.000 0.215 96 L C 2.110 178.963 176.870 -0.029 0.000 1.117 96 L CA 1.261 56.088 54.840 -0.021 0.000 0.782 96 L CB -0.483 41.563 42.059 -0.022 0.000 0.914 96 L HN 0.218 nan 8.230 nan 0.000 0.441 97 K N -0.492 119.874 120.400 -0.057 0.000 2.459 97 K HA -0.023 4.297 4.320 0.001 0.000 0.193 97 K C 1.419 178.010 176.600 -0.015 0.000 1.030 97 K CA 0.368 56.626 56.287 -0.048 0.000 1.026 97 K CB 0.268 32.717 32.500 -0.085 0.000 0.809 97 K HN 0.105 nan 8.250 nan 0.000 0.504 98 K N 0.506 120.909 120.400 0.005 0.000 2.355 98 K HA 0.211 4.531 4.320 0.001 0.000 0.198 98 K C 0.763 177.385 176.600 0.036 0.000 1.039 98 K CA 0.198 56.509 56.287 0.039 0.000 1.075 98 K CB 0.555 33.109 32.500 0.091 0.000 0.870 98 K HN 0.235 nan 8.250 nan 0.000 0.540 99 I N -2.595 117.991 120.570 0.026 0.000 2.934 99 I HA 0.432 4.603 4.170 0.001 0.000 0.306 99 I C -2.213 173.912 176.117 0.014 0.000 1.110 99 I CA -2.173 59.143 61.300 0.026 0.000 1.019 99 I CB 2.700 40.723 38.000 0.038 0.000 1.227 99 I HN -0.317 nan 8.210 nan 0.000 0.434 100 P HA 0.197 nan 4.420 nan 0.000 0.252 100 P C 0.608 177.915 177.300 0.012 0.000 1.218 100 P CA 0.508 63.612 63.100 0.008 0.000 0.807 100 P CB 0.825 32.527 31.700 0.004 0.000 1.072 101 G N 0.560 109.374 108.800 0.023 0.000 3.227 101 G HA2 0.385 4.346 3.960 0.001 0.000 0.171 101 G HA3 0.385 4.346 3.960 0.001 0.000 0.171 101 G C -0.303 174.608 174.900 0.019 0.000 1.463 101 G CA -0.518 44.602 45.100 0.034 0.000 1.016 101 G HN 0.015 nan 8.290 nan 0.000 0.594 102 R N -1.482 119.037 120.500 0.032 0.000 2.668 102 R HA 0.621 4.961 4.340 0.001 0.000 0.279 102 R C -1.257 175.047 176.300 0.007 0.000 0.976 102 R CA -0.585 55.515 56.100 -0.000 0.000 0.978 102 R CB 2.258 32.556 30.300 -0.004 0.000 1.133 102 R HN 0.280 nan 8.270 nan 0.000 0.484 103 V N 1.052 120.948 119.914 -0.030 0.000 2.555 103 V HA 0.416 4.536 4.120 0.001 0.000 0.302 103 V C -0.775 175.310 176.094 -0.015 0.000 1.038 103 V CA -0.402 61.895 62.300 -0.006 0.000 0.887 103 V CB 2.192 34.018 31.823 0.005 0.000 0.991 103 V HN 0.782 nan 8.190 nan 0.000 0.434 104 S N 4.021 119.731 115.700 0.015 0.000 2.480 104 S HA 0.620 5.091 4.470 0.001 0.000 0.286 104 S C -0.278 174.352 174.600 0.050 0.000 1.180 104 S CA -0.330 57.883 58.200 0.021 0.000 1.075 104 S CB 1.295 64.508 63.200 0.021 0.000 0.996 104 S HN 0.889 nan 8.310 nan 0.000 0.487 105 T N 2.726 117.334 114.554 0.090 0.000 2.840 105 T HA 0.298 4.649 4.350 0.001 0.000 0.287 105 T C -0.536 174.254 174.700 0.152 0.000 0.991 105 T CA -0.588 61.617 62.100 0.174 0.000 0.964 105 T CB 1.295 70.360 68.868 0.328 0.000 0.954 105 T HN 0.637 nan 8.240 nan 0.000 0.438 106 E N 2.920 123.218 120.200 0.164 0.000 2.227 106 E HA 0.449 4.799 4.350 0.001 0.000 0.282 106 E C 0.289 176.933 176.600 0.075 0.000 1.015 106 E CA -0.839 55.612 56.400 0.086 0.000 0.823 106 E CB 0.865 30.549 29.700 -0.026 0.000 1.081 106 E HN 0.528 nan 8.360 nan 0.000 0.396 107 V N 2.508 122.414 119.914 -0.012 0.000 2.775 107 V HA 0.127 4.248 4.120 0.001 0.000 0.299 107 V C 0.455 176.494 176.094 -0.092 0.000 1.062 107 V CA -0.784 61.470 62.300 -0.078 0.000 1.063 107 V CB 1.374 33.156 31.823 -0.068 0.000 0.994 107 V HN 0.805 nan 8.190 nan 0.000 0.483 108 D N 3.234 123.548 120.400 -0.143 0.000 2.658 108 D HA -0.033 4.607 4.640 0.001 0.000 0.230 108 D C 1.203 177.480 176.300 -0.039 0.000 1.118 108 D CA 0.952 54.892 54.000 -0.099 0.000 0.848 108 D CB 1.541 42.277 40.800 -0.106 0.000 1.160 108 D HN 0.980 nan 8.370 nan 0.000 0.497 109 A N 5.323 128.151 122.820 0.013 0.000 2.125 109 A HA -0.169 4.151 4.320 0.001 0.000 0.219 109 A C 2.082 179.678 177.584 0.020 0.000 1.156 109 A CA 0.895 52.960 52.037 0.047 0.000 0.671 109 A CB -0.072 19.041 19.000 0.189 0.000 0.794 109 A HN 0.672 nan 8.150 nan 0.000 0.459 110 R N -0.647 119.872 120.500 0.033 0.000 2.285 110 R HA 0.069 4.409 4.340 0.001 0.000 0.213 110 R C 0.827 177.149 176.300 0.036 0.000 1.068 110 R CA 0.699 56.829 56.100 0.050 0.000 1.004 110 R CB -0.246 30.084 30.300 0.051 0.000 0.873 110 R HN 0.525 nan 8.270 nan 0.000 0.467 111 L N -0.372 120.844 121.223 -0.010 0.000 2.628 111 L HA 0.134 4.474 4.340 0.001 0.000 0.229 111 L C 1.426 178.248 176.870 -0.079 0.000 1.137 111 L CA -0.031 54.798 54.840 -0.019 0.000 0.909 111 L CB 0.306 42.346 42.059 -0.033 0.000 1.137 111 L HN 0.025 nan 8.230 nan 0.000 0.470 112 S N 0.469 116.056 115.700 -0.188 0.000 2.440 112 S HA -0.122 4.348 4.470 0.001 0.000 0.240 112 S C 1.212 175.460 174.600 -0.588 0.000 1.014 112 S CA 1.632 59.573 58.200 -0.430 0.000 0.980 112 S CB -0.239 62.586 63.200 -0.625 0.000 0.775 112 S HN 0.439 nan 8.310 nan 0.000 0.499 113 F N 0.341 120.311 119.950 0.034 0.000 2.654 113 F HA 0.329 4.856 4.527 0.000 0.000 0.303 113 F C 0.465 176.285 175.800 0.034 0.000 1.099 113 F CA -0.524 57.502 58.000 0.043 0.000 1.270 113 F CB 0.632 39.661 39.000 0.049 0.000 1.024 113 F HN -0.026 nan 8.300 nan 0.000 0.548 114 D N 1.253 121.716 120.400 0.105 0.000 2.438 114 D HA 0.074 4.715 4.640 0.001 0.000 0.257 114 D C 1.170 177.480 176.300 0.017 0.000 1.148 114 D CA 0.016 54.059 54.000 0.071 0.000 0.902 114 D CB 0.880 41.714 40.800 0.058 0.000 1.062 114 D HN -0.109 nan 8.370 nan 0.000 0.518 115 K N 2.704 123.113 120.400 0.016 0.000 2.020 115 K HA -0.173 4.148 4.320 0.001 0.000 0.212 115 K C 0.549 177.133 176.600 -0.027 0.000 1.050 115 K CA 1.364 57.636 56.287 -0.025 0.000 0.929 115 K CB 0.161 32.645 32.500 -0.027 0.000 0.714 115 K HN 0.394 nan 8.250 nan 0.000 0.443 116 D N 0.224 120.620 120.400 -0.007 0.000 2.123 116 D HA -0.141 4.500 4.640 0.001 0.000 0.196 116 D C 1.759 178.046 176.300 -0.020 0.000 0.992 116 D CA 1.437 55.431 54.000 -0.010 0.000 0.833 116 D CB -0.199 40.603 40.800 0.004 0.000 0.954 116 D HN 0.365 nan 8.370 nan 0.000 0.455 117 A N 0.389 123.201 122.820 -0.014 0.000 1.969 117 A HA -0.111 4.209 4.320 0.001 0.000 0.218 117 A C 2.251 179.811 177.584 -0.040 0.000 1.169 117 A CA 1.041 53.065 52.037 -0.021 0.000 0.635 117 A CB -0.435 18.560 19.000 -0.008 0.000 0.810 117 A HN 0.146 nan 8.150 nan 0.000 0.445 118 M N -0.847 118.725 119.600 -0.047 0.000 2.200 118 M HA -0.101 4.380 4.480 0.001 0.000 0.265 118 M C 2.063 178.319 176.300 -0.074 0.000 1.066 118 M CA 1.138 56.400 55.300 -0.063 0.000 1.127 118 M CB -0.286 32.270 32.600 -0.073 0.000 1.379 118 M HN 0.264 nan 8.290 nan 0.000 0.420 119 V N 0.311 120.180 119.914 -0.076 0.000 2.358 119 V HA -0.235 3.885 4.120 0.001 0.000 0.246 119 V C 2.596 178.614 176.094 -0.127 0.000 1.047 119 V CA 1.988 64.227 62.300 -0.102 0.000 1.035 119 V CB -1.191 30.585 31.823 -0.079 0.000 0.658 119 V HN 0.497 nan 8.190 nan 0.000 0.452 120 A N 0.145 122.910 122.820 -0.091 0.000 1.873 120 A HA -0.232 4.089 4.320 0.001 0.000 0.215 120 A C 2.314 179.851 177.584 -0.079 0.000 1.186 120 A CA 2.039 54.025 52.037 -0.084 0.000 0.616 120 A CB -0.514 18.455 19.000 -0.051 0.000 0.823 120 A HN 0.424 nan 8.150 nan 0.000 0.442 121 R N 0.006 120.464 120.500 -0.069 0.000 2.092 121 R HA 0.021 4.361 4.340 0.001 0.000 0.231 121 R C 2.155 178.415 176.300 -0.066 0.000 1.119 121 R CA 1.640 57.700 56.100 -0.066 0.000 0.970 121 R CB -0.773 29.485 30.300 -0.070 0.000 0.864 121 R HN 0.431 nan 8.270 nan 0.000 0.440 122 A N 0.449 123.224 122.820 -0.075 0.000 1.877 122 A HA -0.149 4.172 4.320 0.001 0.000 0.216 122 A C 2.105 179.647 177.584 -0.070 0.000 1.186 122 A CA 1.554 53.552 52.037 -0.065 0.000 0.620 122 A CB -0.402 18.548 19.000 -0.083 0.000 0.822 122 A HN 0.342 nan 8.150 nan 0.000 0.443 123 R N -1.119 119.309 120.500 -0.120 0.000 2.115 123 R HA -0.111 4.229 4.340 0.001 0.000 0.230 123 R C 2.392 178.656 176.300 -0.059 0.000 1.111 123 R CA 1.400 57.424 56.100 -0.127 0.000 0.976 123 R CB -0.264 29.909 30.300 -0.211 0.000 0.870 123 R HN 0.465 nan 8.270 nan 0.000 0.445 124 R N 1.599 122.069 120.500 -0.051 0.000 2.073 124 R HA -0.068 4.273 4.340 0.001 0.000 0.234 124 R C 1.960 178.249 176.300 -0.018 0.000 1.134 124 R CA 1.510 57.593 56.100 -0.028 0.000 0.952 124 R CB -0.758 29.524 30.300 -0.031 0.000 0.850 124 R HN 0.183 nan 8.270 nan 0.000 0.433 125 L N 0.019 121.235 121.223 -0.013 0.000 2.017 125 L HA -0.178 4.162 4.340 0.001 0.000 0.208 125 L C 2.298 179.229 176.870 0.102 0.000 1.073 125 L CA 0.967 55.814 54.840 0.012 0.000 0.745 125 L CB -0.559 41.536 42.059 0.060 0.000 0.894 125 L HN 0.186 nan 8.230 nan 0.000 0.432 126 I N 0.124 120.764 120.570 0.118 0.000 2.163 126 I HA -0.292 3.878 4.170 0.001 0.000 0.243 126 I C 2.609 178.792 176.117 0.110 0.000 1.085 126 I CA 1.545 62.932 61.300 0.144 0.000 1.347 126 I CB -1.017 37.008 38.000 0.042 0.000 1.044 126 I HN 0.324 nan 8.210 nan 0.000 0.408 127 E N 1.153 121.380 120.200 0.045 0.000 2.110 127 E HA -0.176 4.174 4.350 0.001 0.000 0.193 127 E C 2.298 178.906 176.600 0.014 0.000 0.988 127 E CA 1.167 57.584 56.400 0.028 0.000 0.804 127 E CB -0.335 29.373 29.700 0.013 0.000 0.745 127 E HN 0.458 nan 8.360 nan 0.000 0.458 128 L N -0.682 120.525 121.223 -0.026 0.000 2.093 128 L HA -0.173 4.167 4.340 0.001 0.000 0.208 128 L C 2.067 178.858 176.870 -0.132 0.000 1.085 128 L CA 1.054 55.820 54.840 -0.123 0.000 0.755 128 L CB -0.405 41.521 42.059 -0.221 0.000 0.904 128 L HN 0.227 nan 8.230 nan 0.000 0.435 129 Y N 0.257 120.531 120.300 -0.045 0.000 2.200 129 Y HA -0.263 4.288 4.550 0.001 0.000 0.290 129 Y C 2.682 178.561 175.900 -0.034 0.000 1.137 129 Y CA 1.477 59.554 58.100 -0.038 0.000 1.163 129 Y CB -0.270 38.176 38.460 -0.023 0.000 0.988 129 Y HN 0.078 nan 8.280 nan 0.000 0.518 130 K N 0.632 121.112 120.400 0.134 0.000 2.063 130 K HA -0.233 4.087 4.320 0.001 0.000 0.208 130 K C 1.711 178.333 176.600 0.037 0.000 1.048 130 K CA 2.006 58.335 56.287 0.071 0.000 0.928 130 K CB -0.175 32.355 32.500 0.049 0.000 0.713 130 K HN 0.356 nan 8.250 nan 0.000 0.442 131 E N -0.563 119.645 120.200 0.013 0.000 2.333 131 E HA -0.137 4.213 4.350 0.001 0.000 0.198 131 E C 1.354 177.940 176.600 -0.023 0.000 1.007 131 E CA 0.745 57.140 56.400 -0.009 0.000 0.845 131 E CB 0.061 29.746 29.700 -0.025 0.000 0.766 131 E HN 0.423 nan 8.360 nan 0.000 0.507 132 A N -0.038 122.770 122.820 -0.020 0.000 2.275 132 A HA 0.324 4.645 4.320 0.001 0.000 0.212 132 A C 1.569 179.158 177.584 0.008 0.000 1.201 132 A CA 0.625 52.646 52.037 -0.026 0.000 0.843 132 A CB 0.014 18.988 19.000 -0.043 0.000 0.873 132 A HN 0.281 nan 8.150 nan 0.000 0.492 133 G N -1.395 107.418 108.800 0.023 0.000 2.132 133 G HA2 -0.164 3.796 3.960 0.001 0.000 0.234 133 G HA3 -0.164 3.796 3.960 0.001 0.000 0.234 133 G C -0.008 174.912 174.900 0.034 0.000 0.989 133 G CA 0.106 45.218 45.100 0.021 0.000 0.676 133 G HN 0.843 nan 8.290 nan 0.000 0.522 134 V N 0.677 120.633 119.914 0.069 0.000 2.398 134 V HA 0.768 4.888 4.120 0.001 0.000 0.286 134 V C 1.135 177.250 176.094 0.034 0.000 1.026 134 V CA -0.182 62.154 62.300 0.059 0.000 0.868 134 V CB 1.521 33.419 31.823 0.124 0.000 0.982 134 V HN 0.705 nan 8.190 nan 0.000 0.443 135 G N 2.891 111.691 108.800 -0.001 0.000 2.476 135 G HA2 0.327 4.288 3.960 0.001 0.000 0.269 135 G HA3 0.327 4.288 3.960 0.001 0.000 0.269 135 G C 0.730 175.611 174.900 -0.032 0.000 1.195 135 G CA -0.481 44.617 45.100 -0.003 0.000 0.843 135 G HN 0.926 nan 8.290 nan 0.000 0.545 136 K N -0.082 120.308 120.400 -0.017 0.000 2.515 136 K HA -0.075 4.246 4.320 0.001 0.000 0.196 136 K C 1.072 177.680 176.600 0.013 0.000 1.038 136 K CA 1.349 57.615 56.287 -0.034 0.000 0.967 136 K CB 0.105 32.586 32.500 -0.033 0.000 0.780 136 K HN 0.562 nan 8.250 nan 0.000 0.483 137 D N 1.595 122.013 120.400 0.031 0.000 2.264 137 D HA -0.179 4.461 4.640 0.001 0.000 0.208 137 D C 1.288 177.596 176.300 0.014 0.000 0.966 137 D CA 0.698 54.737 54.000 0.065 0.000 0.864 137 D CB -0.095 40.729 40.800 0.039 0.000 0.933 137 D HN 0.322 nan 8.370 nan 0.000 0.499 138 R N -0.135 120.341 120.500 -0.039 0.000 2.393 138 R HA 0.249 4.589 4.340 0.001 0.000 0.244 138 R C 0.040 176.258 176.300 -0.137 0.000 0.920 138 R CA -0.233 55.823 56.100 -0.073 0.000 1.076 138 R CB 0.870 31.122 30.300 -0.081 0.000 1.119 138 R HN 0.157 nan 8.270 nan 0.000 0.524 139 I N 1.400 121.882 120.570 -0.146 0.000 2.530 139 I HA 0.355 4.525 4.170 0.001 0.000 0.297 139 I C -0.220 175.856 176.117 -0.069 0.000 1.011 139 I CA -0.983 60.190 61.300 -0.211 0.000 1.107 139 I CB 1.903 39.688 38.000 -0.359 0.000 1.285 139 I HN -0.053 nan 8.210 nan 0.000 0.436 140 L N 5.797 126.986 121.223 -0.057 0.000 2.372 140 L HA 0.453 4.794 4.340 0.001 0.000 0.273 140 L C -0.498 176.373 176.870 0.001 0.000 0.989 140 L CA -0.676 54.161 54.840 -0.005 0.000 0.841 140 L CB 2.071 44.125 42.059 -0.009 0.000 1.225 140 L HN 0.311 nan 8.230 nan 0.000 0.414 141 I N 3.713 124.287 120.570 0.006 0.000 2.396 141 I HA 0.140 4.311 4.170 0.001 0.000 0.289 141 I C 0.418 176.539 176.117 0.005 0.000 1.056 141 I CA 0.005 61.314 61.300 0.015 0.000 1.365 141 I CB 1.164 39.162 38.000 -0.003 0.000 1.407 141 I HN 0.585 nan 8.210 nan 0.000 0.509 142 K N 7.603 128.013 120.400 0.015 0.000 2.201 142 K HA 0.646 4.966 4.320 0.001 0.000 0.278 142 K C -1.371 175.222 176.600 -0.011 0.000 1.027 142 K CA -0.458 55.833 56.287 0.006 0.000 0.909 142 K CB 0.928 33.438 32.500 0.016 0.000 1.062 142 K HN 0.520 nan 8.250 nan 0.000 0.465 143 L N 2.300 123.509 121.223 -0.024 0.000 2.388 143 L HA 0.325 4.666 4.340 0.001 0.000 0.264 143 L C -0.299 176.544 176.870 -0.045 0.000 0.998 143 L CA -1.110 53.702 54.840 -0.046 0.000 0.817 143 L CB 2.260 44.275 42.059 -0.074 0.000 1.338 143 L HN 0.624 nan 8.230 nan 0.000 0.414 144 S N 0.259 115.926 115.700 -0.054 0.000 2.549 144 S HA 0.034 4.504 4.470 0.001 0.000 0.286 144 S C 0.667 175.207 174.600 -0.101 0.000 1.314 144 S CA -0.370 57.795 58.200 -0.058 0.000 1.062 144 S CB 0.822 63.965 63.200 -0.096 0.000 0.865 144 S HN 0.589 nan 8.310 nan 0.000 0.498 145 S N 2.756 118.403 115.700 -0.089 0.000 3.122 145 S HA 0.095 4.565 4.470 0.001 0.000 0.249 145 S C 1.039 175.591 174.600 -0.081 0.000 1.334 145 S CA -0.527 57.613 58.200 -0.100 0.000 1.251 145 S CB -0.843 62.307 63.200 -0.083 0.000 1.034 145 S HN 0.874 nan 8.310 nan 0.000 0.478 146 T N -1.732 112.762 114.554 -0.101 0.000 2.788 146 T HA 0.164 4.514 4.350 0.001 0.000 0.280 146 T C 1.020 175.681 174.700 -0.064 0.000 0.984 146 T CA -0.867 61.223 62.100 -0.017 0.000 0.972 146 T CB 0.662 69.486 68.868 -0.072 0.000 1.039 146 T HN 0.545 nan 8.240 nan 0.000 0.530 147 W N 1.659 122.870 121.300 -0.148 0.000 2.338 147 W HA -0.173 4.487 4.660 0.001 0.000 0.304 147 W C 1.764 178.169 176.519 -0.191 0.000 1.212 147 W CA 1.950 59.092 57.345 -0.338 0.000 1.264 147 W CB -0.056 29.308 29.460 -0.159 0.000 1.142 147 W HN 0.902 nan 8.180 nan 0.000 0.512 148 E N -0.063 120.117 120.200 -0.033 0.000 2.150 148 E HA -0.104 4.247 4.350 0.001 0.000 0.193 148 E C 2.313 178.788 176.600 -0.209 0.000 0.985 148 E CA 1.460 57.789 56.400 -0.118 0.000 0.814 148 E CB -1.458 28.272 29.700 0.051 0.000 0.752 148 E HN 0.326 nan 8.360 nan 0.000 0.466 149 G N 1.808 110.487 108.800 -0.202 0.000 2.408 149 G HA2 -0.138 3.822 3.960 0.001 0.000 0.217 149 G HA3 -0.138 3.822 3.960 0.001 0.000 0.217 149 G C 1.772 176.525 174.900 -0.245 0.000 1.150 149 G CA 0.669 45.651 45.100 -0.196 0.000 0.776 149 G HN 0.216 nan 8.290 nan 0.000 0.542 150 I N 0.274 120.635 120.570 -0.349 0.000 2.252 150 I HA -0.142 4.028 4.170 0.001 0.000 0.245 150 I C 2.843 178.690 176.117 -0.451 0.000 1.102 150 I CA 0.803 61.856 61.300 -0.411 0.000 1.385 150 I CB -0.081 37.581 38.000 -0.564 0.000 1.064 150 I HN 0.098 nan 8.210 nan 0.000 0.414 151 Q N 0.583 120.039 119.800 -0.573 0.000 2.172 151 Q HA -0.044 4.297 4.340 0.001 0.000 0.200 151 Q C 2.405 178.250 176.000 -0.257 0.000 0.964 151 Q CA 1.521 57.044 55.803 -0.467 0.000 0.855 151 Q CB -0.419 28.007 28.738 -0.521 0.000 0.918 151 Q HN 0.544 nan 8.270 nan 0.000 0.444 152 A N 0.590 123.279 122.820 -0.217 0.000 1.930 152 A HA -0.023 4.297 4.320 0.001 0.000 0.217 152 A C 2.319 179.831 177.584 -0.120 0.000 1.175 152 A CA 1.609 53.564 52.037 -0.137 0.000 0.627 152 A CB -0.935 17.993 19.000 -0.121 0.000 0.815 152 A HN 0.421 nan 8.150 nan 0.000 0.443 153 G N -0.194 108.519 108.800 -0.145 0.000 2.418 153 G HA2 -0.265 3.695 3.960 0.001 0.000 0.217 153 G HA3 -0.265 3.695 3.960 0.001 0.000 0.217 153 G C 1.641 176.483 174.900 -0.097 0.000 1.158 153 G CA 1.204 46.237 45.100 -0.112 0.000 0.771 153 G HN 0.587 nan 8.290 nan 0.000 0.545 154 K N 0.549 120.870 120.400 -0.132 0.000 2.032 154 K HA -0.149 4.171 4.320 0.001 0.000 0.209 154 K C 2.333 178.893 176.600 -0.066 0.000 1.048 154 K CA 1.788 58.011 56.287 -0.107 0.000 0.927 154 K CB -0.243 32.169 32.500 -0.148 0.000 0.712 154 K HN 0.454 nan 8.250 nan 0.000 0.441 155 E N 0.526 120.688 120.200 -0.063 0.000 2.072 155 E HA -0.181 4.169 4.350 0.001 0.000 0.191 155 E C 2.141 178.772 176.600 0.051 0.000 0.985 155 E CA 0.960 57.352 56.400 -0.013 0.000 0.801 155 E CB -0.050 29.645 29.700 -0.008 0.000 0.750 155 E HN 0.339 nan 8.360 nan 0.000 0.452 156 L N 0.935 122.174 121.223 0.027 0.000 2.046 156 L HA -0.193 4.147 4.340 0.001 0.000 0.208 156 L C 2.660 179.545 176.870 0.025 0.000 1.077 156 L CA 1.113 55.983 54.840 0.051 0.000 0.747 156 L CB -0.373 41.663 42.059 -0.039 0.000 0.896 156 L HN 0.173 nan 8.230 nan 0.000 0.432 157 E N 0.252 120.440 120.200 -0.019 0.000 2.017 157 E HA -0.211 4.139 4.350 0.001 0.000 0.193 157 E C 2.058 178.641 176.600 -0.029 0.000 0.997 157 E CA 1.422 57.803 56.400 -0.031 0.000 0.804 157 E CB -0.177 29.520 29.700 -0.004 0.000 0.757 157 E HN 0.588 nan 8.360 nan 0.000 0.448 158 E N 0.534 120.718 120.200 -0.027 0.000 2.072 158 E HA -0.140 4.210 4.350 0.001 0.000 0.191 158 E C 2.129 178.682 176.600 -0.079 0.000 0.985 158 E CA 0.695 57.070 56.400 -0.040 0.000 0.801 158 E CB 0.010 29.687 29.700 -0.038 0.000 0.750 158 E HN 0.164 nan 8.360 nan 0.000 0.452 159 Q N -0.223 119.515 119.800 -0.102 0.000 2.269 159 Q HA -0.029 4.311 4.340 0.001 0.000 0.201 159 Q C 0.875 176.550 176.000 -0.542 0.000 0.946 159 Q CA 1.159 56.789 55.803 -0.289 0.000 0.877 159 Q CB 0.238 28.795 28.738 -0.303 0.000 0.963 159 Q HN 0.508 nan 8.270 nan 0.000 0.472 160 H N -1.923 117.106 119.070 -0.068 0.000 3.233 160 H HA 0.307 4.863 4.556 0.001 0.000 0.263 160 H C 0.853 176.111 175.328 -0.116 0.000 1.168 160 H CA 0.348 56.350 56.048 -0.077 0.000 1.159 160 H CB 1.119 30.837 29.762 -0.073 0.000 1.593 160 H HN 0.310 nan 8.280 nan 0.000 0.580 161 G N 1.356 110.117 108.800 -0.066 0.000 2.168 161 G HA2 -0.310 3.650 3.960 0.001 0.000 0.257 161 G HA3 -0.310 3.650 3.960 0.001 0.000 0.257 161 G C 0.048 174.688 174.900 -0.432 0.000 0.997 161 G CA 0.303 45.288 45.100 -0.191 0.000 0.708 161 G HN 0.385 nan 8.290 nan 0.000 0.520 162 I N 1.445 121.850 120.570 -0.276 0.000 2.301 162 I HA 0.264 4.434 4.170 0.001 0.000 0.292 162 I C 0.686 176.614 176.117 -0.315 0.000 1.046 162 I CA -0.841 60.285 61.300 -0.289 0.000 1.282 162 I CB 0.451 38.380 38.000 -0.119 0.000 1.409 162 I HN 0.156 nan 8.210 nan 0.000 0.484 163 H N 4.605 123.661 119.070 -0.023 0.000 2.683 163 H HA 0.299 4.856 4.556 0.001 0.000 0.339 163 H C -0.442 174.861 175.328 -0.042 0.000 1.081 163 H CA -0.374 55.653 56.048 -0.034 0.000 1.432 163 H CB 0.764 30.502 29.762 -0.040 0.000 1.462 163 H HN 0.537 nan 8.280 nan 0.000 0.557 164 C N 2.626 121.965 119.300 0.066 0.000 2.529 164 C HA 0.356 4.816 4.460 0.001 0.000 0.329 164 C C 0.235 175.224 174.990 -0.001 0.000 1.194 164 C CA -0.932 58.092 59.018 0.011 0.000 1.779 164 C CB 1.191 28.917 27.740 -0.023 0.000 2.322 164 C HN 0.831 nan 8.230 nan 0.000 0.500 165 N N 2.227 120.922 118.700 -0.009 0.000 2.518 165 N HA 0.336 5.076 4.740 0.001 0.000 0.254 165 N C -1.005 174.498 175.510 -0.012 0.000 0.979 165 N CA -0.282 52.761 53.050 -0.012 0.000 0.930 165 N CB 0.604 39.090 38.487 -0.001 0.000 1.152 165 N HN 0.522 nan 8.380 nan 0.000 0.505 166 M N 2.021 121.608 119.600 -0.023 0.000 2.156 166 M HA 0.181 4.662 4.480 0.001 0.000 0.345 166 M C 0.777 177.063 176.300 -0.022 0.000 1.398 166 M CA -0.087 55.190 55.300 -0.038 0.000 1.148 166 M CB -0.203 32.361 32.600 -0.061 0.000 1.663 166 M HN 0.388 nan 8.290 nan 0.000 0.464 167 T N 2.480 117.028 114.554 -0.009 0.000 2.922 167 T HA 0.687 5.038 4.350 0.001 0.000 0.281 167 T C 0.769 175.372 174.700 -0.162 0.000 1.005 167 T CA -0.528 61.581 62.100 0.015 0.000 0.982 167 T CB 0.631 69.594 68.868 0.159 0.000 1.158 167 T HN 0.761 nan 8.240 nan 0.000 0.566 168 L N 0.397 121.322 121.223 -0.496 0.000 3.634 168 L HA -0.102 4.239 4.340 0.001 0.000 0.423 168 L C -0.322 176.127 176.870 -0.702 0.000 1.253 168 L CA -0.256 54.068 54.840 -0.861 0.000 0.885 168 L CB -1.150 40.762 42.059 -0.245 0.000 1.789 168 L HN 0.394 nan 8.230 nan 0.000 0.904 169 L N 0.128 120.912 121.223 -0.731 0.000 2.295 169 L HA 0.283 4.623 4.340 0.001 0.000 0.288 169 L C 0.473 176.998 176.870 -0.575 0.000 1.079 169 L CA 0.619 55.218 54.840 -0.401 0.000 0.830 169 L CB 0.641 42.576 42.059 -0.206 0.000 1.200 169 L HN 0.109 nan 8.230 nan 0.000 0.438 170 F N 1.149 121.077 119.950 -0.036 0.000 2.619 170 F HA 0.154 4.682 4.527 0.000 0.000 0.281 170 F C 1.502 177.302 175.800 0.001 0.000 1.065 170 F CA 0.014 57.995 58.000 -0.032 0.000 1.304 170 F CB -0.094 38.854 39.000 -0.087 0.000 1.059 170 F HN 0.511 nan 8.300 nan 0.000 0.648 171 S N -0.305 115.538 115.700 0.238 0.000 2.654 171 S HA 0.211 4.682 4.470 0.001 0.000 0.283 171 S C 0.642 175.350 174.600 0.179 0.000 1.180 171 S CA -0.598 57.705 58.200 0.172 0.000 1.021 171 S CB 0.902 64.203 63.200 0.169 0.000 1.018 171 S HN 0.250 nan 8.310 nan 0.000 0.532 172 F N 1.582 121.538 119.950 0.010 0.000 2.216 172 F HA 0.029 4.556 4.527 0.001 0.000 0.300 172 F C 2.418 178.226 175.800 0.014 0.000 1.085 172 F CA 1.412 59.400 58.000 -0.020 0.000 1.326 172 F CB -0.616 38.350 39.000 -0.057 0.000 1.027 172 F HN 0.797 nan 8.300 nan 0.000 0.497 173 A N 0.092 122.986 122.820 0.122 0.000 1.883 173 A HA -0.270 4.050 4.320 0.001 0.000 0.217 173 A C 2.097 179.852 177.584 0.286 0.000 1.186 173 A CA 1.984 54.099 52.037 0.129 0.000 0.624 173 A CB -0.894 18.120 19.000 0.023 0.000 0.822 173 A HN 0.566 nan 8.150 nan 0.000 0.444 174 Q N -0.763 119.237 119.800 0.333 0.000 2.084 174 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 174 Q C 2.453 178.483 176.000 0.050 0.000 0.978 174 Q CA 1.442 57.420 55.803 0.293 0.000 0.844 174 Q CB -0.409 28.452 28.738 0.205 0.000 0.898 174 Q HN 0.696 nan 8.270 nan 0.000 0.426 175 A N 0.245 123.038 122.820 -0.044 0.000 1.902 175 A HA -0.158 4.162 4.320 0.001 0.000 0.217 175 A C 2.324 179.847 177.584 -0.102 0.000 1.181 175 A CA 1.478 53.467 52.037 -0.080 0.000 0.623 175 A CB -0.746 18.139 19.000 -0.191 0.000 0.818 175 A HN 0.223 nan 8.150 nan 0.000 0.443 176 V N -0.206 119.495 119.914 -0.354 0.000 2.307 176 V HA -0.231 3.890 4.120 0.001 0.000 0.245 176 V C 3.069 179.042 176.094 -0.202 0.000 1.045 176 V CA 1.909 63.986 62.300 -0.371 0.000 1.024 176 V CB -1.241 30.317 31.823 -0.441 0.000 0.651 176 V HN 0.622 nan 8.190 nan 0.000 0.449 177 A N -1.049 121.720 122.820 -0.084 0.000 1.908 177 A HA -0.277 4.043 4.320 0.001 0.000 0.218 177 A C 2.351 179.817 177.584 -0.196 0.000 1.181 177 A CA 2.320 54.296 52.037 -0.100 0.000 0.627 177 A CB -1.141 17.769 19.000 -0.150 0.000 0.818 177 A HN 0.597 nan 8.150 nan 0.000 0.445 178 C N -1.219 117.984 119.300 -0.162 0.000 2.446 178 C HA 0.094 4.554 4.460 0.001 0.000 0.277 178 C C 3.324 178.207 174.990 -0.178 0.000 1.275 178 C CA 0.678 59.612 59.018 -0.141 0.000 1.727 178 C CB -1.323 26.393 27.740 -0.038 0.000 2.010 178 C HN 0.710 nan 8.230 nan 0.000 0.486 179 A N 0.671 123.307 122.820 -0.307 0.000 1.877 179 A HA -0.206 4.114 4.320 0.001 0.000 0.216 179 A C 2.018 179.342 177.584 -0.435 0.000 1.186 179 A CA 1.644 53.278 52.037 -0.671 0.000 0.620 179 A CB -0.617 17.518 19.000 -1.443 0.000 0.822 179 A HN 0.704 nan 8.150 nan 0.000 0.443 180 E N -0.380 119.633 120.200 -0.312 0.000 2.268 180 E HA -0.064 4.286 4.350 0.001 0.000 0.195 180 E C 1.996 178.565 176.600 -0.052 0.000 0.995 180 E CA 0.728 57.086 56.400 -0.070 0.000 0.836 180 E CB -0.212 29.492 29.700 0.006 0.000 0.763 180 E HN 0.624 nan 8.360 nan 0.000 0.491 181 A N 0.520 123.264 122.820 -0.125 0.000 2.169 181 A HA 0.179 4.500 4.320 0.001 0.000 0.212 181 A C 1.773 179.308 177.584 -0.082 0.000 1.153 181 A CA 0.804 52.763 52.037 -0.130 0.000 0.756 181 A CB -0.305 18.567 19.000 -0.213 0.000 0.813 181 A HN 0.303 nan 8.150 nan 0.000 0.471 182 G N -0.181 108.580 108.800 -0.064 0.000 2.221 182 G HA2 -0.135 3.825 3.960 0.001 0.000 0.265 182 G HA3 -0.135 3.825 3.960 0.001 0.000 0.265 182 G C 0.399 175.286 174.900 -0.022 0.000 1.041 182 G CA 0.564 45.650 45.100 -0.024 0.000 0.807 182 G HN 1.731 nan 8.290 nan 0.000 0.502 183 V N -2.823 117.066 119.914 -0.041 0.000 3.096 183 V HA 0.616 4.737 4.120 0.001 0.000 0.306 183 V C 1.613 177.709 176.094 0.003 0.000 1.088 183 V CA 1.022 63.309 62.300 -0.023 0.000 1.129 183 V CB 0.736 32.533 31.823 -0.044 0.000 1.014 183 V HN 0.281 nan 8.190 nan 0.000 0.486 184 T N 2.961 117.525 114.554 0.017 0.000 2.746 184 T HA 0.056 4.407 4.350 0.001 0.000 0.267 184 T C 0.439 175.116 174.700 -0.038 0.000 1.039 184 T CA 2.219 64.314 62.100 -0.008 0.000 1.142 184 T CB -0.353 68.516 68.868 0.001 0.000 0.866 184 T HN 0.707 nan 8.240 nan 0.000 0.444 185 L N 0.243 121.446 121.223 -0.033 0.000 2.518 185 L HA 0.615 4.956 4.340 0.001 0.000 0.257 185 L C -1.876 174.986 176.870 -0.013 0.000 0.980 185 L CA -1.248 53.563 54.840 -0.048 0.000 0.837 185 L CB 1.884 43.862 42.059 -0.135 0.000 1.410 185 L HN 0.199 nan 8.230 nan 0.000 0.410 186 I N -0.309 120.263 120.570 0.003 0.000 2.646 186 I HA 0.598 4.769 4.170 0.001 0.000 0.299 186 I C -0.720 175.392 176.117 -0.008 0.000 1.036 186 I CA -0.489 60.810 61.300 -0.001 0.000 1.074 186 I CB 2.256 40.258 38.000 0.004 0.000 1.258 186 I HN 0.458 nan 8.210 nan 0.000 0.430 187 S N 5.552 121.258 115.700 0.010 0.000 2.217 187 S HA 0.371 4.841 4.470 0.001 0.000 0.168 187 S C -2.441 172.207 174.600 0.080 0.000 1.526 187 S CA -1.095 57.138 58.200 0.055 0.000 1.150 187 S CB 0.131 63.404 63.200 0.122 0.000 1.158 187 S HN 0.546 nan 8.310 nan 0.000 0.473 188 P HA 0.170 nan 4.420 nan 0.000 0.271 188 P C -0.561 176.749 177.300 0.016 0.000 1.226 188 P CA -0.305 62.770 63.100 -0.042 0.000 0.765 188 P CB 0.340 31.998 31.700 -0.069 0.000 0.835 189 F N 2.458 122.146 119.950 -0.437 0.000 2.418 189 F HA 0.068 4.596 4.527 0.000 0.000 0.341 189 F C 1.676 177.316 175.800 -0.267 0.000 1.120 189 F CA -0.212 57.551 58.000 -0.396 0.000 1.232 189 F CB 0.529 39.231 39.000 -0.497 0.000 1.175 189 F HN 0.108 nan 8.300 nan 0.000 0.569 190 V N 1.206 120.983 119.914 -0.229 0.000 2.950 190 V HA 0.117 4.237 4.120 0.001 0.000 0.231 190 V C 2.064 178.094 176.094 -0.107 0.000 1.205 190 V CA 1.131 63.311 62.300 -0.200 0.000 1.239 190 V CB -0.665 30.920 31.823 -0.396 0.000 1.050 190 V HN 0.904 nan 8.190 nan 0.000 0.498 191 G N 0.756 109.431 108.800 -0.207 0.000 2.476 191 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 191 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 191 G C 1.619 176.563 174.900 0.073 0.000 1.164 191 G CA 1.019 46.084 45.100 -0.059 0.000 0.768 191 G HN 0.420 nan 8.290 nan 0.000 0.560 192 R N -0.197 120.420 120.500 0.196 0.000 2.148 192 R HA 0.109 4.450 4.340 0.001 0.000 0.227 192 R C 2.501 178.962 176.300 0.268 0.000 1.103 192 R CA 0.680 56.953 56.100 0.288 0.000 0.983 192 R CB -0.291 30.312 30.300 0.504 0.000 0.874 192 R HN 0.414 nan 8.270 nan 0.000 0.451 193 I N 0.514 121.249 120.570 0.275 0.000 2.353 193 I HA -0.241 3.930 4.170 0.001 0.000 0.248 193 I C 2.274 178.512 176.117 0.201 0.000 1.119 193 I CA 0.663 62.106 61.300 0.238 0.000 1.417 193 I CB -0.179 37.921 38.000 0.167 0.000 1.078 193 I HN 0.128 nan 8.210 nan 0.000 0.421 194 L N 1.024 122.282 121.223 0.057 0.000 2.046 194 L HA -0.230 4.110 4.340 0.001 0.000 0.208 194 L C 1.981 178.911 176.870 0.099 0.000 1.077 194 L CA 2.017 56.833 54.840 -0.039 0.000 0.747 194 L CB -0.809 41.216 42.059 -0.056 0.000 0.896 194 L HN 0.166 nan 8.230 nan 0.000 0.432 195 D N -1.011 119.468 120.400 0.132 0.000 2.116 195 D HA -0.292 4.348 4.640 0.001 0.000 0.193 195 D C 1.800 178.192 176.300 0.154 0.000 0.998 195 D CA 1.827 55.904 54.000 0.128 0.000 0.836 195 D CB -0.582 40.289 40.800 0.119 0.000 0.951 195 D HN 0.603 nan 8.370 nan 0.000 0.449 196 W N 0.955 122.277 121.300 0.037 0.000 2.358 196 W HA -0.202 4.459 4.660 0.000 0.000 0.303 196 W C 2.371 178.883 176.519 -0.011 0.000 1.208 196 W CA 1.673 59.012 57.345 -0.009 0.000 1.274 196 W CB -0.393 29.039 29.460 -0.047 0.000 1.138 196 W HN 0.123 nan 8.180 nan 0.000 0.515 197 H N -1.310 117.885 119.070 0.208 0.000 2.389 197 H HA -0.140 4.416 4.556 0.001 0.000 0.299 197 H C 2.246 177.591 175.328 0.030 0.000 1.081 197 H CA 2.348 58.459 56.048 0.105 0.000 1.345 197 H CB -0.764 29.050 29.762 0.086 0.000 1.393 197 H HN -0.001 nan 8.280 nan 0.000 0.520 198 V N 0.405 120.419 119.914 0.167 0.000 2.261 198 V HA -0.239 3.881 4.120 0.001 0.000 0.246 198 V C 2.449 178.527 176.094 -0.026 0.000 1.047 198 V CA 1.837 64.212 62.300 0.125 0.000 1.015 198 V CB -0.961 30.933 31.823 0.118 0.000 0.642 198 V HN 0.558 nan 8.190 nan 0.000 0.446 199 A N -0.554 122.199 122.820 -0.112 0.000 2.209 199 A HA -0.049 4.271 4.320 0.001 0.000 0.212 199 A C 1.680 179.057 177.584 -0.346 0.000 1.158 199 A CA 1.149 53.069 52.037 -0.193 0.000 0.742 199 A CB -0.334 18.558 19.000 -0.180 0.000 0.790 199 A HN 0.618 nan 8.150 nan 0.000 0.472 200 N N -0.712 117.686 118.700 -0.504 0.000 2.143 200 N HA 0.052 4.792 4.740 0.001 0.000 0.222 200 N C 0.125 175.372 175.510 -0.438 0.000 1.264 200 N CA 0.935 53.580 53.050 -0.674 0.000 0.897 200 N CB 1.078 38.641 38.487 -1.539 0.000 1.092 200 N HN 0.602 nan 8.380 nan 0.000 0.516 201 T N -1.851 112.562 114.554 -0.234 0.000 2.831 201 T HA 0.293 4.644 4.350 0.001 0.000 0.287 201 T C -0.458 174.216 174.700 -0.043 0.000 1.070 201 T CA -0.645 61.397 62.100 -0.097 0.000 1.010 201 T CB 1.592 70.475 68.868 0.027 0.000 1.264 201 T HN -0.053 nan 8.240 nan 0.000 0.532 202 D N -0.758 119.630 120.400 -0.020 0.000 2.538 202 D HA 0.246 4.886 4.640 0.001 0.000 0.234 202 D C 0.018 176.295 176.300 -0.038 0.000 1.191 202 D CA -0.395 53.588 54.000 -0.029 0.000 0.828 202 D CB -0.087 40.697 40.800 -0.027 0.000 0.981 202 D HN 0.586 nan 8.370 nan 0.000 0.490 203 K N 0.621 121.004 120.400 -0.029 0.000 2.652 203 K HA 0.181 4.501 4.320 0.001 0.000 0.249 203 K C -0.052 176.511 176.600 -0.062 0.000 0.986 203 K CA -0.707 55.499 56.287 -0.136 0.000 0.867 203 K CB 0.943 33.269 32.500 -0.290 0.000 1.201 203 K HN -0.266 nan 8.250 nan 0.000 0.450 204 K N 0.844 121.209 120.400 -0.058 0.000 2.367 204 K HA 0.186 4.506 4.320 0.001 0.000 0.194 204 K C -0.201 176.449 176.600 0.083 0.000 1.027 204 K CA -0.019 56.303 56.287 0.060 0.000 1.075 204 K CB 1.059 33.575 32.500 0.026 0.000 0.845 204 K HN 0.314 nan 8.250 nan 0.000 0.529 205 S N 0.575 116.212 115.700 -0.105 0.000 2.526 205 S HA 0.648 5.118 4.470 0.001 0.000 0.293 205 S C -1.259 173.177 174.600 -0.274 0.000 1.092 205 S CA -0.667 57.509 58.200 -0.041 0.000 0.980 205 S CB 1.093 64.267 63.200 -0.043 0.000 1.048 205 S HN 0.064 nan 8.310 nan 0.000 0.483 206 Y N 0.803 121.115 120.300 0.021 0.000 2.534 206 Y HA 0.376 4.927 4.550 0.001 0.000 0.345 206 Y C 0.138 176.046 175.900 0.013 0.000 1.031 206 Y CA -1.355 56.754 58.100 0.016 0.000 1.022 206 Y CB 1.197 39.664 38.460 0.011 0.000 1.292 206 Y HN 0.734 nan 8.280 nan 0.000 0.459 207 E N 2.454 122.744 120.200 0.150 0.000 2.319 207 E HA 0.371 4.721 4.350 0.001 0.000 0.268 207 E C -2.341 174.316 176.600 0.094 0.000 1.050 207 E CA -1.822 54.632 56.400 0.090 0.000 0.878 207 E CB 1.367 31.098 29.700 0.053 0.000 1.066 207 E HN 0.225 nan 8.360 nan 0.000 0.406 208 P HA -0.300 nan 4.420 nan 0.000 0.216 208 P C 0.900 178.225 177.300 0.043 0.000 1.167 208 P CA 1.864 64.993 63.100 0.048 0.000 0.933 208 P CB 0.021 31.736 31.700 0.025 0.000 0.793 209 Q N -1.303 118.517 119.800 0.034 0.000 2.226 209 Q HA -0.031 4.310 4.340 0.001 0.000 0.204 209 Q C 2.251 178.276 176.000 0.042 0.000 0.975 209 Q CA 1.817 57.637 55.803 0.028 0.000 0.866 209 Q CB -1.516 27.234 28.738 0.020 0.000 0.915 209 Q HN 0.324 nan 8.270 nan 0.000 0.440 210 G N 0.178 109.020 108.800 0.069 0.000 2.880 210 G HA2 -0.103 3.857 3.960 0.001 0.000 0.209 210 G HA3 -0.103 3.857 3.960 0.001 0.000 0.209 210 G C -0.028 174.939 174.900 0.112 0.000 1.157 210 G CA -0.274 44.888 45.100 0.104 0.000 0.779 210 G HN 0.247 nan 8.290 nan 0.000 0.539 211 D N 1.157 121.592 120.400 0.059 0.000 2.472 211 D HA 0.037 4.678 4.640 0.001 0.000 0.248 211 D C -1.204 174.988 176.300 -0.180 0.000 1.174 211 D CA -1.264 52.691 54.000 -0.075 0.000 0.883 211 D CB 1.807 42.593 40.800 -0.023 0.000 1.149 211 D HN 0.023 nan 8.370 nan 0.000 0.488 212 P HA -0.105 nan 4.420 nan 0.000 0.216 212 P C 1.241 178.410 177.300 -0.218 0.000 1.150 212 P CA 1.279 64.122 63.100 -0.427 0.000 0.843 212 P CB 0.138 31.225 31.700 -1.021 0.000 0.787 213 G N -0.523 108.175 108.800 -0.171 0.000 2.402 213 G HA2 -0.196 3.764 3.960 0.001 0.000 0.216 213 G HA3 -0.196 3.764 3.960 0.001 0.000 0.216 213 G C 1.612 176.495 174.900 -0.029 0.000 1.162 213 G CA 0.548 45.610 45.100 -0.064 0.000 0.777 213 G HN 0.146 nan 8.290 nan 0.000 0.539 214 V N 0.896 120.799 119.914 -0.019 0.000 2.343 214 V HA -0.193 3.928 4.120 0.001 0.000 0.247 214 V C 2.785 178.888 176.094 0.015 0.000 1.051 214 V CA 2.223 64.535 62.300 0.020 0.000 1.036 214 V CB -0.441 31.398 31.823 0.026 0.000 0.654 214 V HN 0.352 nan 8.190 nan 0.000 0.451 215 K N -0.086 120.311 120.400 -0.005 0.000 2.097 215 K HA -0.178 4.142 4.320 0.001 0.000 0.206 215 K C 2.516 179.134 176.600 0.029 0.000 1.049 215 K CA 1.653 57.945 56.287 0.009 0.000 0.933 215 K CB -0.362 32.132 32.500 -0.009 0.000 0.717 215 K HN 0.423 nan 8.250 nan 0.000 0.442 216 S N 0.628 116.340 115.700 0.020 0.000 2.348 216 S HA -0.114 4.356 4.470 0.001 0.000 0.221 216 S C 2.043 176.685 174.600 0.069 0.000 1.033 216 S CA 1.172 59.402 58.200 0.050 0.000 1.010 216 S CB -0.175 63.053 63.200 0.046 0.000 0.891 216 S HN 0.079 nan 8.310 nan 0.000 0.442 217 V N 1.610 121.554 119.914 0.049 0.000 2.407 217 V HA -0.139 3.981 4.120 0.001 0.000 0.248 217 V C 2.648 178.805 176.094 0.106 0.000 1.055 217 V CA 2.263 64.597 62.300 0.057 0.000 1.049 217 V CB -1.397 30.454 31.823 0.046 0.000 0.662 217 V HN 0.572 nan 8.190 nan 0.000 0.455 218 T N -0.447 114.163 114.554 0.094 0.000 2.746 218 T HA -0.262 4.088 4.350 0.001 0.000 0.267 218 T C 1.955 176.769 174.700 0.191 0.000 1.039 218 T CA 1.905 64.079 62.100 0.124 0.000 1.142 218 T CB -0.195 68.718 68.868 0.075 0.000 0.866 218 T HN 0.471 nan 8.240 nan 0.000 0.444 219 K N 0.638 121.134 120.400 0.160 0.000 2.057 219 K HA -0.005 4.315 4.320 0.001 0.000 0.206 219 K C 2.252 179.046 176.600 0.323 0.000 1.050 219 K CA 1.104 57.510 56.287 0.199 0.000 0.935 219 K CB -0.256 32.317 32.500 0.121 0.000 0.715 219 K HN 0.308 nan 8.250 nan 0.000 0.439 220 I N 0.222 120.948 120.570 0.260 0.000 2.202 220 I HA -0.284 3.886 4.170 0.001 0.000 0.242 220 I C 2.319 178.519 176.117 0.138 0.000 1.091 220 I CA 1.233 62.636 61.300 0.172 0.000 1.368 220 I CB -0.424 37.542 38.000 -0.056 0.000 1.058 220 I HN 0.232 nan 8.210 nan 0.000 0.410 221 Y N 2.472 122.790 120.300 0.030 0.000 2.081 221 Y HA -0.344 4.207 4.550 0.001 0.000 0.280 221 Y C 2.475 178.490 175.900 0.191 0.000 1.163 221 Y CA 1.973 60.114 58.100 0.069 0.000 1.135 221 Y CB -0.438 38.060 38.460 0.063 0.000 0.970 221 Y HN 0.182 nan 8.280 nan 0.000 0.498 222 N N -0.589 118.279 118.700 0.279 0.000 2.104 222 N HA -0.260 4.480 4.740 0.001 0.000 0.190 222 N C 1.745 177.359 175.510 0.174 0.000 1.024 222 N CA 1.809 54.964 53.050 0.174 0.000 0.853 222 N CB -1.028 37.591 38.487 0.220 0.000 1.008 222 N HN 0.588 nan 8.380 nan 0.000 0.424 223 Y N 0.513 120.965 120.300 0.253 0.000 2.133 223 Y HA -0.252 4.298 4.550 0.001 0.000 0.287 223 Y C 2.045 178.237 175.900 0.487 0.000 1.134 223 Y CA 1.499 59.856 58.100 0.428 0.000 1.133 223 Y CB -0.508 38.338 38.460 0.643 0.000 0.987 223 Y HN -0.046 nan 8.280 nan 0.000 0.502 224 Y N 0.994 121.513 120.300 0.365 0.000 2.114 224 Y HA -0.279 4.271 4.550 0.001 0.000 0.282 224 Y C 2.355 178.307 175.900 0.086 0.000 1.165 224 Y CA 1.783 60.050 58.100 0.278 0.000 1.148 224 Y CB -0.596 37.950 38.460 0.144 0.000 0.972 224 Y HN 0.088 nan 8.280 nan 0.000 0.504 225 K N 0.251 120.668 120.400 0.029 0.000 2.062 225 K HA -0.142 4.179 4.320 0.001 0.000 0.205 225 K C 2.081 178.591 176.600 -0.149 0.000 1.051 225 K CA 1.123 57.332 56.287 -0.129 0.000 0.941 225 K CB -0.563 31.735 32.500 -0.338 0.000 0.719 225 K HN 0.297 nan 8.250 nan 0.000 0.440 226 K N 0.199 120.463 120.400 -0.228 0.000 2.063 226 K HA -0.101 4.219 4.320 0.001 0.000 0.208 226 K C 1.346 177.604 176.600 -0.569 0.000 1.048 226 K CA 1.382 57.400 56.287 -0.449 0.000 0.928 226 K CB -0.086 32.003 32.500 -0.684 0.000 0.713 226 K HN 0.057 nan 8.250 nan 0.000 0.442 227 F N -0.123 119.720 119.950 -0.179 0.000 2.660 227 F HA 0.249 4.777 4.527 0.001 0.000 0.302 227 F C 1.232 176.803 175.800 -0.381 0.000 1.103 227 F CA 0.173 58.005 58.000 -0.281 0.000 1.340 227 F CB 0.935 39.722 39.000 -0.356 0.000 1.048 227 F HN 0.299 nan 8.300 nan 0.000 0.551 228 G N -0.137 108.583 108.800 -0.132 0.000 2.153 228 G HA2 -0.352 3.608 3.960 0.001 0.000 0.252 228 G HA3 -0.352 3.608 3.960 0.001 0.000 0.252 228 G C 0.007 174.798 174.900 -0.182 0.000 0.994 228 G CA -0.368 44.642 45.100 -0.151 0.000 0.698 228 G HN 0.384 nan 8.290 nan 0.000 0.521 229 Y N -0.093 120.166 120.300 -0.070 0.000 2.497 229 Y HA 0.311 4.862 4.550 0.001 0.000 0.334 229 Y C 1.740 177.591 175.900 -0.081 0.000 1.199 229 Y CA 0.204 58.219 58.100 -0.141 0.000 1.425 229 Y CB 0.682 38.918 38.460 -0.373 0.000 1.291 229 Y HN -0.089 nan 8.280 nan 0.000 0.562 230 K N 0.879 121.331 120.400 0.086 0.000 2.404 230 K HA 0.079 4.399 4.320 0.001 0.000 0.194 230 K C 0.190 176.838 176.600 0.081 0.000 1.023 230 K CA 0.185 56.511 56.287 0.066 0.000 1.094 230 K CB -0.070 32.449 32.500 0.031 0.000 0.841 230 K HN 0.627 nan 8.250 nan 0.000 0.523 231 T N 2.597 117.205 114.554 0.091 0.000 2.908 231 T HA 0.097 4.447 4.350 0.001 0.000 0.301 231 T C 0.851 175.669 174.700 0.196 0.000 1.019 231 T CA 0.110 62.281 62.100 0.118 0.000 1.152 231 T CB 0.488 69.438 68.868 0.136 0.000 0.966 231 T HN 0.016 nan 8.240 nan 0.000 0.540 232 I N 3.086 123.698 120.570 0.069 0.000 2.588 232 I HA 0.117 4.287 4.170 0.001 0.000 0.283 232 I C 0.209 176.357 176.117 0.052 0.000 1.119 232 I CA -0.437 60.870 61.300 0.013 0.000 1.419 232 I CB 0.646 38.493 38.000 -0.255 0.000 1.394 232 I HN 0.251 nan 8.210 nan 0.000 0.562 233 V N 7.819 127.803 119.914 0.117 0.000 2.333 233 V HA 0.286 4.406 4.120 0.001 0.000 0.274 233 V C 0.041 176.214 176.094 0.131 0.000 1.028 233 V CA -0.387 61.967 62.300 0.090 0.000 0.851 233 V CB 1.132 33.045 31.823 0.150 0.000 1.000 233 V HN 0.687 nan 8.190 nan 0.000 0.456 234 M N 5.083 124.729 119.600 0.077 0.000 2.006 234 M HA 0.592 5.072 4.480 0.001 0.000 0.314 234 M C 0.497 176.861 176.300 0.107 0.000 0.926 234 M CA -0.358 55.024 55.300 0.138 0.000 0.906 234 M CB 0.815 33.478 32.600 0.105 0.000 1.422 234 M HN 0.739 nan 8.290 nan 0.000 0.397 235 G N 3.255 112.143 108.800 0.148 0.000 2.353 235 G HA2 0.498 4.458 3.960 0.001 0.000 0.239 235 G HA3 0.498 4.458 3.960 0.001 0.000 0.239 235 G C -0.642 174.296 174.900 0.065 0.000 1.295 235 G CA -0.006 45.164 45.100 0.116 0.000 0.884 235 G HN 0.882 nan 8.290 nan 0.000 0.537 236 A N 1.446 124.084 122.820 -0.304 0.000 2.527 236 A HA 0.871 5.192 4.320 0.001 0.000 0.293 236 A C 0.348 177.282 177.584 -1.083 0.000 1.117 236 A CA 0.178 51.908 52.037 -0.512 0.000 0.723 236 A CB 1.291 20.044 19.000 -0.412 0.000 1.313 236 A HN 2.517 nan 8.150 nan 0.000 0.411 237 S N -1.082 114.076 115.700 -0.904 0.000 3.232 237 S HA -0.075 4.396 4.470 0.001 0.000 0.706 237 S C -0.874 173.216 174.600 -0.850 0.000 0.765 237 S CA 0.620 58.350 58.200 -0.784 0.000 1.402 237 S CB -1.509 61.089 63.200 -1.004 0.000 1.062 237 S HN 1.323 nan 8.310 nan 0.000 0.744 238 F N 4.800 124.673 119.950 -0.128 0.000 2.551 238 F HA 0.645 5.172 4.527 0.001 0.000 0.316 238 F C 1.304 177.078 175.800 -0.043 0.000 1.089 238 F CA -1.113 56.842 58.000 -0.075 0.000 0.915 238 F CB 1.454 40.410 39.000 -0.074 0.000 1.186 238 F HN 0.355 nan 8.300 nan 0.000 0.456 239 R N 1.008 121.604 120.500 0.161 0.000 2.254 239 R HA 0.207 4.547 4.340 0.001 0.000 0.193 239 R C -0.567 175.786 176.300 0.089 0.000 0.929 239 R CA 0.240 56.398 56.100 0.097 0.000 1.038 239 R CB -0.285 30.060 30.300 0.074 0.000 1.009 239 R HN 0.874 nan 8.270 nan 0.000 0.512 240 N N -2.522 116.241 118.700 0.105 0.000 2.927 240 N HA -0.007 4.733 4.740 0.001 0.000 0.248 240 N C 0.288 175.807 175.510 0.015 0.000 1.443 240 N CA -0.305 52.776 53.050 0.052 0.000 0.870 240 N CB 0.535 39.051 38.487 0.048 0.000 1.444 240 N HN -0.186 nan 8.380 nan 0.000 0.519 241 T N -4.187 110.350 114.554 -0.029 0.000 2.995 241 T HA 0.098 4.448 4.350 0.001 0.000 0.269 241 T C 1.721 176.380 174.700 -0.069 0.000 1.091 241 T CA 1.068 63.118 62.100 -0.083 0.000 1.128 241 T CB -0.982 67.840 68.868 -0.076 0.000 0.891 241 T HN 0.669 nan 8.240 nan 0.000 0.492 242 G N 1.527 110.315 108.800 -0.020 0.000 2.421 242 G HA2 -0.176 3.784 3.960 0.001 0.000 0.216 242 G HA3 -0.176 3.784 3.960 0.001 0.000 0.216 242 G C 1.476 176.375 174.900 -0.001 0.000 1.171 242 G CA 0.731 45.827 45.100 -0.007 0.000 0.775 242 G HN 0.594 nan 8.290 nan 0.000 0.543 243 E N -0.002 120.222 120.200 0.040 0.000 2.085 243 E HA -0.120 4.231 4.350 0.001 0.000 0.194 243 E C 2.522 179.143 176.600 0.034 0.000 0.994 243 E CA 0.875 57.338 56.400 0.106 0.000 0.801 243 E CB -0.180 29.684 29.700 0.273 0.000 0.743 243 E HN 0.525 nan 8.360 nan 0.000 0.453 244 I N 0.995 121.456 120.570 -0.182 0.000 2.179 244 I HA -0.285 3.886 4.170 0.001 0.000 0.242 244 I C 2.242 178.239 176.117 -0.200 0.000 1.088 244 I CA 1.232 62.279 61.300 -0.422 0.000 1.357 244 I CB -0.226 37.407 38.000 -0.611 0.000 1.051 244 I HN 0.009 nan 8.210 nan 0.000 0.409 245 K N 1.017 121.339 120.400 -0.130 0.000 2.097 245 K HA -0.091 4.230 4.320 0.001 0.000 0.206 245 K C 2.154 178.715 176.600 -0.066 0.000 1.049 245 K CA 1.389 57.626 56.287 -0.083 0.000 0.933 245 K CB -0.255 32.209 32.500 -0.059 0.000 0.717 245 K HN 0.302 nan 8.250 nan 0.000 0.442 246 A N 0.816 123.608 122.820 -0.046 0.000 2.172 246 A HA -0.044 4.277 4.320 0.001 0.000 0.216 246 A C 1.633 179.192 177.584 -0.042 0.000 1.154 246 A CA 0.998 53.016 52.037 -0.032 0.000 0.701 246 A CB -0.244 18.756 19.000 -0.000 0.000 0.789 246 A HN 0.186 nan 8.150 nan 0.000 0.465 247 L N -0.572 120.623 121.223 -0.046 0.000 2.857 247 L HA 0.291 4.632 4.340 0.001 0.000 0.249 247 L C 0.979 177.792 176.870 -0.095 0.000 1.172 247 L CA -0.377 54.428 54.840 -0.057 0.000 0.980 247 L CB 0.051 42.123 42.059 0.021 0.000 1.299 247 L HN 0.311 nan 8.230 nan 0.000 0.535 248 A N 0.334 123.100 122.820 -0.091 0.000 2.548 248 A HA 0.391 4.712 4.320 0.001 0.000 0.247 248 A C 1.365 178.886 177.584 -0.105 0.000 1.067 248 A CA 1.086 53.086 52.037 -0.062 0.000 0.757 248 A CB -0.169 18.794 19.000 -0.061 0.000 0.996 248 A HN 0.624 nan 8.150 nan 0.000 0.504 249 G N 0.555 109.339 108.800 -0.027 0.000 2.253 249 G HA2 -0.196 3.764 3.960 0.001 0.000 0.209 249 G HA3 -0.196 3.764 3.960 0.001 0.000 0.209 249 G C 0.677 175.490 174.900 -0.145 0.000 0.997 249 G CA 0.074 45.142 45.100 -0.054 0.000 0.640 249 G HN 1.527 nan 8.290 nan 0.000 0.496 250 C N 2.070 121.248 119.300 -0.203 0.000 2.657 250 C HA 0.431 4.892 4.460 0.001 0.000 0.420 250 C C 2.102 177.158 174.990 0.110 0.000 1.323 250 C CA 0.628 59.540 59.018 -0.177 0.000 1.894 250 C CB -0.153 27.547 27.740 -0.068 0.000 2.681 250 C HN 0.527 nan 8.230 nan 0.000 0.613 251 D N 2.225 122.812 120.400 0.311 0.000 2.177 251 D HA -0.124 4.516 4.640 0.001 0.000 0.189 251 D C 0.306 176.888 176.300 0.470 0.000 1.002 251 D CA 1.924 56.180 54.000 0.426 0.000 0.845 251 D CB -0.169 40.928 40.800 0.494 0.000 0.960 251 D HN 0.658 nan 8.370 nan 0.000 0.447 252 F N -1.263 118.739 119.950 0.085 0.000 2.603 252 F HA 0.547 5.074 4.527 0.001 0.000 0.317 252 F C -0.372 175.466 175.800 0.063 0.000 1.066 252 F CA -1.130 56.907 58.000 0.060 0.000 0.941 252 F CB 2.162 41.197 39.000 0.058 0.000 1.291 252 F HN -0.313 nan 8.300 nan 0.000 0.472 253 L N 1.703 123.055 121.223 0.215 0.000 2.528 253 L HA 0.306 4.646 4.340 0.001 0.000 0.267 253 L C -0.738 176.223 176.870 0.152 0.000 0.961 253 L CA -0.438 54.508 54.840 0.176 0.000 0.866 253 L CB 2.327 44.405 42.059 0.031 0.000 1.248 253 L HN 0.530 nan 8.230 nan 0.000 0.404 254 T N 4.699 119.380 114.554 0.213 0.000 2.744 254 T HA 0.706 5.057 4.350 0.001 0.000 0.291 254 T C -0.462 174.341 174.700 0.172 0.000 0.957 254 T CA -0.066 62.122 62.100 0.147 0.000 1.002 254 T CB 0.007 68.941 68.868 0.109 0.000 0.919 254 T HN 0.336 nan 8.240 nan 0.000 0.468 255 I N 4.180 124.788 120.570 0.063 0.000 2.509 255 I HA 0.365 4.536 4.170 0.001 0.000 0.293 255 I C 0.701 176.807 176.117 -0.017 0.000 1.020 255 I CA -1.062 60.250 61.300 0.020 0.000 1.088 255 I CB 2.324 40.243 38.000 -0.135 0.000 1.267 255 I HN 0.669 nan 8.210 nan 0.000 0.430 256 S N 4.441 120.140 115.700 -0.003 0.000 2.576 256 S HA 0.210 4.681 4.470 0.001 0.000 0.272 256 S C -1.980 172.563 174.600 -0.094 0.000 1.352 256 S CA -0.759 57.428 58.200 -0.022 0.000 1.021 256 S CB 0.698 63.897 63.200 -0.001 0.000 0.887 256 S HN 0.416 nan 8.310 nan 0.000 0.542 257 P HA -0.116 nan 4.420 nan 0.000 0.216 257 P C 1.472 178.675 177.300 -0.161 0.000 1.150 257 P CA 1.218 64.260 63.100 -0.097 0.000 0.837 257 P CB 0.059 31.819 31.700 0.100 0.000 0.786 258 K N 0.127 120.486 120.400 -0.070 0.000 2.009 258 K HA -0.144 4.176 4.320 0.001 0.000 0.210 258 K C 1.885 178.425 176.600 -0.099 0.000 1.049 258 K CA 1.456 57.713 56.287 -0.050 0.000 0.929 258 K CB -0.653 31.838 32.500 -0.016 0.000 0.714 258 K HN 0.093 nan 8.250 nan 0.000 0.440 259 L N 0.897 122.048 121.223 -0.120 0.000 2.217 259 L HA -0.092 4.248 4.340 0.001 0.000 0.211 259 L C 2.339 179.073 176.870 -0.228 0.000 1.107 259 L CA 0.419 55.177 54.840 -0.137 0.000 0.783 259 L CB -0.215 41.778 42.059 -0.110 0.000 0.919 259 L HN 0.236 nan 8.230 nan 0.000 0.442 260 L N -0.392 120.603 121.223 -0.380 0.000 2.093 260 L HA -0.094 4.246 4.340 0.001 0.000 0.208 260 L C 2.659 179.190 176.870 -0.564 0.000 1.085 260 L CA 1.280 55.762 54.840 -0.597 0.000 0.755 260 L CB -0.947 40.462 42.059 -1.083 0.000 0.904 260 L HN 0.297 nan 8.230 nan 0.000 0.435 261 G N -0.545 107.971 108.800 -0.473 0.000 2.418 261 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 261 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 261 G C 1.427 176.321 174.900 -0.009 0.000 1.158 261 G CA 0.519 45.605 45.100 -0.022 0.000 0.771 261 G HN 0.374 nan 8.290 nan 0.000 0.545 262 E N -0.111 120.051 120.200 -0.063 0.000 2.077 262 E HA -0.034 4.317 4.350 0.001 0.000 0.193 262 E C 2.581 179.155 176.600 -0.044 0.000 0.989 262 E CA 0.511 56.886 56.400 -0.040 0.000 0.800 262 E CB -0.170 29.501 29.700 -0.049 0.000 0.746 262 E HN 0.390 nan 8.360 nan 0.000 0.452 263 L N 0.474 121.649 121.223 -0.080 0.000 2.141 263 L HA -0.174 4.166 4.340 0.001 0.000 0.209 263 L C 2.441 179.296 176.870 -0.025 0.000 1.094 263 L CA 0.309 55.108 54.840 -0.068 0.000 0.763 263 L CB -0.223 41.771 42.059 -0.108 0.000 0.908 263 L HN 0.189 nan 8.230 nan 0.000 0.437 264 L N -0.160 121.066 121.223 0.005 0.000 2.275 264 L HA -0.158 4.183 4.340 0.001 0.000 0.215 264 L C 2.098 178.993 176.870 0.040 0.000 1.119 264 L CA 1.752 56.627 54.840 0.059 0.000 0.790 264 L CB -0.418 41.743 42.059 0.170 0.000 0.919 264 L HN 0.110 nan 8.230 nan 0.000 0.443 265 K N -1.120 119.297 120.400 0.027 0.000 2.367 265 K HA 0.061 4.381 4.320 0.001 0.000 0.194 265 K C 0.032 176.637 176.600 0.007 0.000 1.027 265 K CA -0.142 56.156 56.287 0.019 0.000 1.075 265 K CB 0.241 32.753 32.500 0.020 0.000 0.845 265 K HN 0.192 nan 8.250 nan 0.000 0.529 266 D N 0.721 121.121 120.400 -0.000 0.000 2.264 266 D HA 0.073 4.714 4.640 0.001 0.000 0.250 266 D C -0.187 176.112 176.300 -0.001 0.000 1.113 266 D CA 0.017 54.014 54.000 -0.005 0.000 0.871 266 D CB 1.039 41.830 40.800 -0.015 0.000 1.167 266 D HN -0.132 nan 8.370 nan 0.000 0.447 267 N N 0.618 119.318 118.700 0.000 0.000 2.187 267 N HA 0.038 4.778 4.740 0.001 0.000 0.212 267 N C -0.470 175.042 175.510 0.003 0.000 1.152 267 N CA -0.256 52.796 53.050 0.002 0.000 0.872 267 N CB 0.487 38.975 38.487 0.003 0.000 1.025 267 N HN 0.339 nan 8.380 nan 0.000 0.514 268 S N 0.615 116.316 115.700 0.001 0.000 2.572 268 S HA 0.093 4.563 4.470 0.001 0.000 0.279 268 S C 0.242 174.846 174.600 0.007 0.000 1.341 268 S CA -0.698 57.503 58.200 0.002 0.000 1.043 268 S CB 0.621 63.820 63.200 -0.003 0.000 0.887 268 S HN 0.260 nan 8.310 nan 0.000 0.516 269 K N 2.163 122.568 120.400 0.009 0.000 2.298 269 K HA 0.485 4.805 4.320 0.001 0.000 0.280 269 K C -0.665 175.944 176.600 0.016 0.000 1.032 269 K CA -0.742 55.556 56.287 0.018 0.000 0.958 269 K CB 0.546 33.056 32.500 0.016 0.000 0.978 269 K HN 0.694 nan 8.250 nan 0.000 0.472 270 L N 1.985 123.231 121.223 0.038 0.000 2.346 270 L HA 0.671 5.012 4.340 0.001 0.000 0.276 270 L C -1.282 175.586 176.870 -0.003 0.000 1.006 270 L CA -0.579 54.276 54.840 0.026 0.000 0.817 270 L CB 1.921 44.017 42.059 0.060 0.000 1.272 270 L HN 1.009 nan 8.230 nan 0.000 0.421 271 A N 4.952 127.708 122.820 -0.107 0.000 2.374 271 A HA 0.864 5.184 4.320 0.001 0.000 0.317 271 A C -2.702 174.643 177.584 -0.398 0.000 1.094 271 A CA -1.648 50.237 52.037 -0.253 0.000 0.765 271 A CB 1.145 20.048 19.000 -0.162 0.000 1.268 271 A HN 0.545 nan 8.150 nan 0.000 0.438 272 P HA 0.337 nan 4.420 nan 0.000 0.271 272 P C 0.372 177.492 177.300 -0.300 0.000 1.220 272 P CA 0.303 63.037 63.100 -0.609 0.000 0.768 272 P CB 1.335 32.575 31.700 -0.767 0.000 0.848 273 A N 3.803 126.494 122.820 -0.215 0.000 2.229 273 A HA 0.251 4.572 4.320 0.001 0.000 0.211 273 A C 0.387 177.896 177.584 -0.124 0.000 1.193 273 A CA 0.514 52.467 52.037 -0.140 0.000 0.879 273 A CB -0.068 18.866 19.000 -0.109 0.000 0.911 273 A HN 0.459 nan 8.150 nan 0.000 0.492 274 L N 0.552 121.669 121.223 -0.177 0.000 2.381 274 L HA 0.623 4.963 4.340 0.001 0.000 0.268 274 L C -0.489 176.337 176.870 -0.072 0.000 0.997 274 L CA -0.531 54.190 54.840 -0.199 0.000 0.818 274 L CB 2.462 44.139 42.059 -0.637 0.000 1.310 274 L HN 0.244 nan 8.230 nan 0.000 0.416 275 S N -0.135 115.669 115.700 0.173 0.000 2.547 275 S HA 0.352 4.822 4.470 0.001 0.000 0.270 275 S C 0.385 175.176 174.600 0.318 0.000 1.150 275 S CA -0.329 58.012 58.200 0.236 0.000 0.850 275 S CB 1.555 64.817 63.200 0.102 0.000 1.118 275 S HN 0.479 nan 8.310 nan 0.000 0.461 276 V N 0.301 120.354 119.914 0.232 0.000 2.343 276 V HA -0.060 4.060 4.120 0.001 0.000 0.247 276 V C 2.403 178.528 176.094 0.052 0.000 1.051 276 V CA 1.997 64.354 62.300 0.094 0.000 1.036 276 V CB -1.267 30.591 31.823 0.058 0.000 0.654 276 V HN 1.003 nan 8.190 nan 0.000 0.451 277 K N 1.038 121.473 120.400 0.059 0.000 2.032 277 K HA -0.160 4.160 4.320 0.001 0.000 0.209 277 K C 2.252 178.868 176.600 0.028 0.000 1.048 277 K CA 1.978 58.284 56.287 0.031 0.000 0.927 277 K CB -0.593 31.927 32.500 0.033 0.000 0.712 277 K HN 0.582 nan 8.250 nan 0.000 0.441 278 A N 0.693 123.544 122.820 0.051 0.000 1.969 278 A HA -0.040 4.281 4.320 0.001 0.000 0.218 278 A C 2.255 179.868 177.584 0.048 0.000 1.169 278 A CA 1.644 53.709 52.037 0.047 0.000 0.635 278 A CB -0.647 18.387 19.000 0.056 0.000 0.810 278 A HN 0.485 nan 8.150 nan 0.000 0.445 279 A N -0.344 122.518 122.820 0.070 0.000 1.933 279 A HA -0.223 4.098 4.320 0.001 0.000 0.218 279 A C 1.969 179.523 177.584 -0.049 0.000 1.175 279 A CA 1.557 53.616 52.037 0.036 0.000 0.628 279 A CB -0.598 18.401 19.000 -0.002 0.000 0.814 279 A HN 0.645 nan 8.150 nan 0.000 0.444 280 Q N -0.975 118.786 119.800 -0.065 0.000 2.561 280 Q HA -0.063 4.278 4.340 0.001 0.000 0.217 280 Q C 0.998 176.945 176.000 -0.088 0.000 0.980 280 Q CA 1.298 57.036 55.803 -0.109 0.000 0.927 280 Q CB -0.191 28.499 28.738 -0.080 0.000 0.980 280 Q HN 0.585 nan 8.270 nan 0.000 0.525 281 T N -0.392 114.133 114.554 -0.049 0.000 3.010 281 T HA 0.035 4.385 4.350 0.001 0.000 0.257 281 T C 0.549 175.238 174.700 -0.018 0.000 1.020 281 T CA 0.097 62.180 62.100 -0.028 0.000 0.938 281 T CB 0.376 69.240 68.868 -0.007 0.000 1.049 281 T HN 0.349 nan 8.240 nan 0.000 0.522 282 S N 1.399 117.087 115.700 -0.019 0.000 2.580 282 S HA 0.075 4.545 4.470 0.001 0.000 0.266 282 S C 0.344 174.952 174.600 0.013 0.000 1.354 282 S CA -0.217 57.991 58.200 0.013 0.000 1.008 282 S CB 0.626 63.851 63.200 0.042 0.000 0.898 282 S HN 0.170 nan 8.310 nan 0.000 0.555 283 D N 0.228 120.659 120.400 0.051 0.000 2.327 283 D HA 0.137 4.777 4.640 0.001 0.000 0.205 283 D C 0.212 176.591 176.300 0.131 0.000 0.989 283 D CA 0.307 54.349 54.000 0.070 0.000 0.873 283 D CB -0.051 40.784 40.800 0.058 0.000 0.955 283 D HN 0.447 nan 8.370 nan 0.000 0.515 284 S N 1.326 117.135 115.700 0.181 0.000 2.593 284 S HA -0.090 4.381 4.470 0.001 0.000 0.300 284 S C 0.282 175.174 174.600 0.487 0.000 1.267 284 S CA 0.250 58.640 58.200 0.317 0.000 1.065 284 S CB 0.433 63.923 63.200 0.483 0.000 0.807 284 S HN 0.210 nan 8.310 nan 0.000 0.499 285 E N 2.248 122.715 120.200 0.445 0.000 2.277 285 E HA 0.179 4.529 4.350 0.001 0.000 0.274 285 E C -0.049 176.832 176.600 0.468 0.000 1.022 285 E CA -0.698 55.970 56.400 0.447 0.000 0.853 285 E CB 0.648 30.502 29.700 0.257 0.000 1.086 285 E HN 0.494 nan 8.360 nan 0.000 0.397 286 K N 4.520 124.964 120.400 0.072 0.000 2.326 286 K HA 0.219 4.539 4.320 0.001 0.000 0.275 286 K C -0.242 176.392 176.600 0.056 0.000 1.018 286 K CA -0.137 55.933 56.287 -0.361 0.000 0.962 286 K CB 0.321 32.190 32.500 -1.052 0.000 0.953 286 K HN 0.507 nan 8.250 nan 0.000 0.475 287 I N 0.059 120.746 120.570 0.195 0.000 2.894 287 I HA 0.377 4.548 4.170 0.001 0.000 0.302 287 I C -1.077 175.159 176.117 0.199 0.000 1.188 287 I CA -1.058 60.356 61.300 0.190 0.000 1.014 287 I CB 2.033 40.164 38.000 0.217 0.000 1.242 287 I HN 0.636 nan 8.210 nan 0.000 0.430 288 H N 5.395 124.520 119.070 0.091 0.000 2.524 288 H HA 0.676 5.232 4.556 0.001 0.000 0.353 288 H C -2.037 173.353 175.328 0.104 0.000 1.136 288 H CA -0.865 55.235 56.048 0.088 0.000 1.193 288 H CB 2.319 32.122 29.762 0.069 0.000 1.558 288 H HN 0.654 nan 8.280 nan 0.000 0.515 289 L N 5.216 126.099 121.223 -0.567 0.000 2.406 289 L HA 0.183 4.524 4.340 0.001 0.000 0.272 289 L C -0.401 176.259 176.870 -0.350 0.000 0.980 289 L CA -0.999 53.647 54.840 -0.323 0.000 0.831 289 L CB 1.819 43.888 42.059 0.017 0.000 1.253 289 L HN 0.716 nan 8.230 nan 0.000 0.406 290 D N 0.903 121.154 120.400 -0.249 0.000 2.506 290 D HA 0.044 4.685 4.640 0.001 0.000 0.272 290 D C 0.816 176.918 176.300 -0.331 0.000 1.214 290 D CA -0.621 53.319 54.000 -0.100 0.000 1.067 290 D CB 0.830 41.624 40.800 -0.009 0.000 1.117 290 D HN 0.584 nan 8.370 nan 0.000 0.578 291 E N -0.104 119.733 120.200 -0.605 0.000 2.058 291 E HA -0.268 4.082 4.350 0.001 0.000 0.194 291 E C 1.594 177.862 176.600 -0.553 0.000 0.997 291 E CA 1.389 57.031 56.400 -1.263 0.000 0.801 291 E CB 0.063 29.151 29.700 -1.020 0.000 0.746 291 E HN 0.388 nan 8.360 nan 0.000 0.450 292 K N 0.226 120.457 120.400 -0.281 0.000 2.001 292 K HA -0.197 4.124 4.320 0.001 0.000 0.214 292 K C 2.275 178.844 176.600 -0.052 0.000 1.050 292 K CA 1.477 57.687 56.287 -0.129 0.000 0.934 292 K CB -0.331 32.120 32.500 -0.081 0.000 0.718 292 K HN 0.175 nan 8.250 nan 0.000 0.443 293 A N 1.297 124.093 122.820 -0.039 0.000 1.908 293 A HA -0.198 4.122 4.320 0.001 0.000 0.218 293 A C 2.063 179.690 177.584 0.071 0.000 1.181 293 A CA 1.476 53.540 52.037 0.044 0.000 0.627 293 A CB -0.783 18.232 19.000 0.025 0.000 0.818 293 A HN 0.411 nan 8.150 nan 0.000 0.445 294 F N 0.809 120.688 119.950 -0.117 0.000 2.069 294 F HA -0.198 4.329 4.527 0.001 0.000 0.298 294 F C 2.354 178.151 175.800 -0.004 0.000 1.113 294 F CA 2.079 60.041 58.000 -0.064 0.000 1.214 294 F CB -0.356 38.566 39.000 -0.130 0.000 0.978 294 F HN 0.118 nan 8.300 nan 0.000 0.474 295 R N -0.315 120.022 120.500 -0.271 0.000 2.105 295 R HA -0.237 4.104 4.340 0.001 0.000 0.239 295 R C 2.354 178.555 176.300 -0.165 0.000 1.135 295 R CA 1.737 57.673 56.100 -0.274 0.000 0.967 295 R CB -1.112 29.156 30.300 -0.054 0.000 0.861 295 R HN 0.639 nan 8.270 nan 0.000 0.442 296 W N 1.222 122.407 121.300 -0.191 0.000 2.407 296 W HA -0.168 4.492 4.660 0.001 0.000 0.305 296 W C 1.602 178.036 176.519 -0.143 0.000 1.196 296 W CA 0.776 58.040 57.345 -0.135 0.000 1.311 296 W CB -0.291 29.113 29.460 -0.094 0.000 1.135 296 W HN 0.072 nan 8.180 nan 0.000 0.514 297 L N 1.163 122.269 121.223 -0.195 0.000 2.083 297 L HA -0.206 4.134 4.340 0.001 0.000 0.209 297 L C 2.676 179.350 176.870 -0.326 0.000 1.083 297 L CA 2.652 57.347 54.840 -0.241 0.000 0.752 297 L CB -1.436 40.618 42.059 -0.008 0.000 0.899 297 L HN 0.079 nan 8.230 nan 0.000 0.433 298 H N -0.724 118.042 119.070 -0.506 0.000 2.357 298 H HA -0.155 4.401 4.556 0.001 0.000 0.301 298 H C 2.143 177.231 175.328 -0.401 0.000 1.082 298 H CA 2.041 57.800 56.048 -0.482 0.000 1.342 298 H CB -0.203 29.106 29.762 -0.756 0.000 1.389 298 H HN 0.410 nan 8.280 nan 0.000 0.511 299 N N 0.173 118.576 118.700 -0.494 0.000 2.364 299 N HA -0.139 4.601 4.740 0.001 0.000 0.183 299 N C 0.999 176.160 175.510 -0.581 0.000 1.022 299 N CA 0.854 53.596 53.050 -0.513 0.000 0.883 299 N CB 0.073 38.305 38.487 -0.425 0.000 0.965 299 N HN 0.482 nan 8.380 nan 0.000 0.438 300 E N 0.405 120.210 120.200 -0.657 0.000 2.347 300 E HA -0.096 4.254 4.350 0.001 0.000 0.196 300 E C -0.157 176.217 176.600 -0.376 0.000 1.008 300 E CA 0.493 56.567 56.400 -0.543 0.000 0.852 300 E CB -0.158 29.235 29.700 -0.512 0.000 0.783 300 E HN 0.294 nan 8.360 nan 0.000 0.505 301 D N 0.951 121.104 120.400 -0.411 0.000 2.499 301 D HA 0.013 4.653 4.640 0.001 0.000 0.225 301 D C 1.043 177.065 176.300 -0.464 0.000 1.124 301 D CA -0.169 53.606 54.000 -0.375 0.000 0.938 301 D CB 0.679 41.285 40.800 -0.324 0.000 1.014 301 D HN -0.045 nan 8.370 nan 0.000 0.517 302 Q N 3.907 123.462 119.800 -0.408 0.000 2.062 302 Q HA -0.244 4.096 4.340 0.001 0.000 0.209 302 Q C 1.771 177.380 176.000 -0.651 0.000 0.996 302 Q CA 1.499 57.060 55.803 -0.403 0.000 0.859 302 Q CB -0.016 28.594 28.738 -0.213 0.000 0.920 302 Q HN 0.493 nan 8.270 nan 0.000 0.415 303 M N 0.314 119.242 119.600 -1.120 0.000 2.082 303 M HA -0.202 4.278 4.480 0.001 0.000 0.258 303 M C 2.040 177.777 176.300 -0.939 0.000 1.069 303 M CA 2.337 56.616 55.300 -1.701 0.000 1.102 303 M CB -1.009 30.609 32.600 -1.637 0.000 1.336 303 M HN 0.378 nan 8.290 nan 0.000 0.404 304 A N -0.375 122.075 122.820 -0.617 0.000 1.902 304 A HA -0.099 4.221 4.320 0.001 0.000 0.217 304 A C 2.256 179.615 177.584 -0.375 0.000 1.181 304 A CA 1.967 53.772 52.037 -0.387 0.000 0.623 304 A CB -1.137 17.735 19.000 -0.212 0.000 0.818 304 A HN 0.420 nan 8.150 nan 0.000 0.443 305 V N 0.279 119.888 119.914 -0.508 0.000 2.287 305 V HA -0.293 3.827 4.120 0.001 0.000 0.248 305 V C 2.435 178.419 176.094 -0.184 0.000 1.053 305 V CA 2.429 64.541 62.300 -0.312 0.000 1.027 305 V CB -0.852 30.774 31.823 -0.329 0.000 0.646 305 V HN 0.671 nan 8.190 nan 0.000 0.447 306 E N -0.542 119.493 120.200 -0.275 0.000 2.107 306 E HA -0.159 4.191 4.350 0.001 0.000 0.191 306 E C 2.252 178.698 176.600 -0.258 0.000 0.982 306 E CA 0.676 56.964 56.400 -0.186 0.000 0.809 306 E CB -0.099 29.558 29.700 -0.073 0.000 0.756 306 E HN 0.381 nan 8.360 nan 0.000 0.459 307 K N 0.716 120.801 120.400 -0.525 0.000 2.167 307 K HA -0.056 4.265 4.320 0.001 0.000 0.203 307 K C 2.157 178.363 176.600 -0.656 0.000 1.052 307 K CA 0.383 56.193 56.287 -0.796 0.000 0.956 307 K CB -0.258 31.267 32.500 -1.626 0.000 0.735 307 K HN 0.109 nan 8.250 nan 0.000 0.451 308 L N 0.909 121.900 121.223 -0.385 0.000 2.056 308 L HA -0.056 4.284 4.340 0.001 0.000 0.207 308 L C 2.354 179.228 176.870 0.006 0.000 1.078 308 L CA 1.793 56.640 54.840 0.012 0.000 0.749 308 L CB -0.950 41.226 42.059 0.195 0.000 0.901 308 L HN 0.064 nan 8.230 nan 0.000 0.433 309 S N -0.831 114.873 115.700 0.008 0.000 2.348 309 S HA -0.257 4.213 4.470 0.001 0.000 0.221 309 S C 1.863 176.472 174.600 0.015 0.000 1.033 309 S CA 1.757 59.993 58.200 0.060 0.000 1.010 309 S CB -0.560 62.670 63.200 0.050 0.000 0.891 309 S HN 0.697 nan 8.310 nan 0.000 0.442 310 D N -0.174 120.197 120.400 -0.048 0.000 2.178 310 D HA 0.044 4.684 4.640 0.001 0.000 0.202 310 D C 1.992 178.236 176.300 -0.092 0.000 0.974 310 D CA 1.252 55.220 54.000 -0.053 0.000 0.841 310 D CB -0.731 40.031 40.800 -0.062 0.000 0.953 310 D HN 0.464 nan 8.370 nan 0.000 0.478 311 G N 0.319 109.036 108.800 -0.139 0.000 2.418 311 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 311 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 311 G C 1.730 176.482 174.900 -0.246 0.000 1.158 311 G CA 0.585 45.533 45.100 -0.254 0.000 0.771 311 G HN 0.337 nan 8.290 nan 0.000 0.545 312 I N -0.060 120.473 120.570 -0.062 0.000 2.226 312 I HA -0.133 4.037 4.170 0.001 0.000 0.245 312 I C 3.032 179.192 176.117 0.072 0.000 1.100 312 I CA 0.924 62.247 61.300 0.038 0.000 1.374 312 I CB -0.193 37.833 38.000 0.043 0.000 1.057 312 I HN 0.071 nan 8.210 nan 0.000 0.413 313 R N 0.763 121.292 120.500 0.049 0.000 2.096 313 R HA -0.145 4.196 4.340 0.001 0.000 0.235 313 R C 2.308 178.642 176.300 0.057 0.000 1.127 313 R CA 1.254 57.392 56.100 0.063 0.000 0.968 313 R CB -0.139 30.189 30.300 0.048 0.000 0.861 313 R HN 0.347 nan 8.270 nan 0.000 0.440 314 K N -0.426 119.973 120.400 -0.001 0.000 2.057 314 K HA -0.095 4.226 4.320 0.001 0.000 0.206 314 K C 1.849 178.531 176.600 0.137 0.000 1.050 314 K CA 1.141 57.433 56.287 0.007 0.000 0.935 314 K CB -0.096 32.345 32.500 -0.098 0.000 0.715 314 K HN 0.051 nan 8.250 nan 0.000 0.439 315 F N 1.120 121.113 119.950 0.071 0.000 2.186 315 F HA -0.071 4.457 4.527 0.001 0.000 0.299 315 F C 2.461 178.306 175.800 0.074 0.000 1.090 315 F CA 0.601 58.648 58.000 0.078 0.000 1.307 315 F CB -1.012 38.032 39.000 0.075 0.000 1.019 315 F HN 0.011 nan 8.300 nan 0.000 0.489 316 A N 0.007 122.979 122.820 0.253 0.000 1.873 316 A HA -0.022 4.299 4.320 0.001 0.000 0.215 316 A C 2.497 180.163 177.584 0.137 0.000 1.186 316 A CA 1.796 53.929 52.037 0.161 0.000 0.616 316 A CB -1.277 17.799 19.000 0.127 0.000 0.823 316 A HN 0.268 nan 8.150 nan 0.000 0.442 317 A N 0.083 122.980 122.820 0.129 0.000 1.883 317 A HA -0.226 4.094 4.320 0.001 0.000 0.217 317 A C 1.769 179.423 177.584 0.117 0.000 1.186 317 A CA 2.073 54.173 52.037 0.105 0.000 0.624 317 A CB -0.659 18.394 19.000 0.087 0.000 0.822 317 A HN 0.456 nan 8.150 nan 0.000 0.444 318 D N -0.251 120.241 120.400 0.154 0.000 2.178 318 D HA 0.031 4.671 4.640 0.001 0.000 0.202 318 D C 2.187 178.574 176.300 0.145 0.000 0.974 318 D CA 1.315 55.406 54.000 0.152 0.000 0.841 318 D CB -0.354 40.563 40.800 0.196 0.000 0.953 318 D HN 0.430 nan 8.370 nan 0.000 0.478 319 A N 0.611 123.524 122.820 0.154 0.000 1.898 319 A HA -0.102 4.218 4.320 0.001 0.000 0.216 319 A C 2.318 179.966 177.584 0.106 0.000 1.181 319 A CA 0.724 52.843 52.037 0.137 0.000 0.620 319 A CB -0.621 18.444 19.000 0.107 0.000 0.819 319 A HN 0.186 nan 8.150 nan 0.000 0.442 320 I N -0.649 119.979 120.570 0.096 0.000 2.286 320 I HA -0.262 3.908 4.170 0.001 0.000 0.248 320 I C 2.477 178.643 176.117 0.082 0.000 1.115 320 I CA 1.450 62.798 61.300 0.080 0.000 1.392 320 I CB -0.258 37.785 38.000 0.072 0.000 1.065 320 I HN 0.303 nan 8.210 nan 0.000 0.418 321 K N 0.322 120.774 120.400 0.087 0.000 2.057 321 K HA -0.202 4.118 4.320 0.001 0.000 0.207 321 K C 2.085 178.737 176.600 0.087 0.000 1.049 321 K CA 1.231 57.566 56.287 0.081 0.000 0.931 321 K CB -0.247 32.301 32.500 0.079 0.000 0.714 321 K HN 0.110 nan 8.250 nan 0.000 0.440 322 L N 2.127 123.411 121.223 0.102 0.000 2.046 322 L HA -0.179 4.162 4.340 0.001 0.000 0.208 322 L C 1.741 178.676 176.870 0.109 0.000 1.077 322 L CA 1.818 56.726 54.840 0.113 0.000 0.747 322 L CB -0.360 41.789 42.059 0.150 0.000 0.896 322 L HN 0.162 nan 8.230 nan 0.000 0.432 323 E N -0.706 119.555 120.200 0.102 0.000 2.077 323 E HA -0.224 4.126 4.350 0.001 0.000 0.193 323 E C 2.224 178.884 176.600 0.100 0.000 0.989 323 E CA 1.208 57.667 56.400 0.098 0.000 0.800 323 E CB -0.176 29.574 29.700 0.084 0.000 0.746 323 E HN 0.522 nan 8.360 nan 0.000 0.452 324 R N 0.386 120.939 120.500 0.088 0.000 2.096 324 R HA -0.105 4.236 4.340 0.001 0.000 0.235 324 R C 2.422 178.774 176.300 0.086 0.000 1.127 324 R CA 1.218 57.369 56.100 0.084 0.000 0.968 324 R CB -0.367 29.976 30.300 0.070 0.000 0.861 324 R HN 0.260 nan 8.270 nan 0.000 0.440 325 M N 0.975 120.625 119.600 0.083 0.000 2.086 325 M HA -0.180 4.300 4.480 0.001 0.000 0.261 325 M C 2.009 178.354 176.300 0.076 0.000 1.067 325 M CA 1.741 57.087 55.300 0.077 0.000 1.116 325 M CB -0.032 32.616 32.600 0.081 0.000 1.348 325 M HN 0.104 nan 8.290 nan 0.000 0.407 326 L N -0.231 121.042 121.223 0.084 0.000 2.017 326 L HA -0.196 4.144 4.340 0.001 0.000 0.208 326 L C 2.759 179.668 176.870 0.065 0.000 1.073 326 L CA 1.941 56.821 54.840 0.067 0.000 0.745 326 L CB -1.525 40.582 42.059 0.080 0.000 0.894 326 L HN 0.504 nan 8.230 nan 0.000 0.432 327 T N -2.581 112.058 114.554 0.143 0.000 2.665 327 T HA -0.288 4.062 4.350 0.001 0.000 0.268 327 T C 1.648 176.471 174.700 0.206 0.000 1.035 327 T CA 1.723 63.988 62.100 0.275 0.000 1.151 327 T CB -0.475 68.548 68.868 0.258 0.000 0.862 327 T HN 0.342 nan 8.240 nan 0.000 0.438 328 E N 0.660 120.935 120.200 0.125 0.000 2.160 328 E HA -0.094 4.256 4.350 0.001 0.000 0.195 328 E C 2.575 179.209 176.600 0.057 0.000 0.991 328 E CA 0.935 57.391 56.400 0.093 0.000 0.810 328 E CB -0.022 29.720 29.700 0.070 0.000 0.742 328 E HN 0.572 nan 8.360 nan 0.000 0.466 329 R N -0.364 120.150 120.500 0.023 0.000 2.189 329 R HA 0.102 4.442 4.340 0.001 0.000 0.203 329 R C 2.177 178.423 176.300 -0.090 0.000 1.012 329 R CA 0.828 56.919 56.100 -0.016 0.000 1.015 329 R CB 0.104 30.401 30.300 -0.006 0.000 0.938 329 R HN 0.250 nan 8.270 nan 0.000 0.472 330 M N -1.396 118.079 119.600 -0.208 0.000 2.428 330 M HA 0.359 4.840 4.480 0.001 0.000 0.239 330 M C -0.619 175.256 176.300 -0.708 0.000 1.121 330 M CA 0.614 55.633 55.300 -0.469 0.000 1.019 330 M CB 0.595 32.816 32.600 -0.632 0.000 1.485 330 M HN -0.216 nan 8.290 nan 0.000 0.484 331 F N 0.000 119.961 119.950 0.018 0.000 2.286 331 F HA 0.000 4.527 4.527 0.000 0.000 0.279 331 F CA 0.000 58.008 58.000 0.014 0.000 1.383 331 F CB 0.000 39.008 39.000 0.013 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574