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 3gwp_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXLESTKQFL KKYNINDRVL KLYETAXNDI QNQFKILDDI REFNQLKVLN DATA SEQUENCE AFQEERISEA HFTNSSGYGY GDIGRDSLDA VYARVFNTES ALVRPHFVNG DATA SEQUENCE THALGAALFG NLRPGNTXLS VCGEPYDTLH DVIGITENSN XGSLKEFGIN DATA SEQUENCE YKQVDLKEDG KPNLEEIEKV LKEDESITLV HIQRSTGYGW RRALLIEDIK DATA SEQUENCE SIVDCVKNIR KDIICFVDNC YGEFXDTKEP TDVGADLIAG SLIXNIGGGI DATA SEQUENCE APTGGYLAGT KDCIEKTSYR LTVPGIGGEC GSTFGVVRSX YQGLFLAPHI DATA SEQUENCE SXEALKGAIL CSRIXELAGF EVXPKYDEKR SDIIQSIKFN DKDKLIEFCK DATA SEQUENCE GIQTGSPIDS FVSCEPWDXX XXTDQVIXAA GAFIQGSSIE LSADAPIREP DATA SEQUENCE YIAYLQGGLT FDHAKIGILI ALSRIVK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 0 G C 0.000 174.943 174.900 0.072 0.000 0.946 0 G CA 0.000 45.133 45.100 0.055 0.000 0.502 3 E N 0.203 120.435 120.200 0.053 0.000 2.118 3 E HA -0.119 4.247 4.350 0.027 0.000 0.195 3 E C 1.718 178.359 176.600 0.069 0.000 0.992 3 E CA 1.833 58.266 56.400 0.054 0.000 0.804 3 E CB 0.065 29.791 29.700 0.044 0.000 0.741 3 E HN 0.581 nan 8.360 nan 0.000 0.458 4 S N -0.251 115.495 115.700 0.077 0.000 2.356 4 S HA -0.154 4.332 4.470 0.027 0.000 0.223 4 S C 2.044 176.736 174.600 0.153 0.000 1.032 4 S CA 1.589 59.855 58.200 0.109 0.000 1.005 4 S CB -0.616 62.647 63.200 0.104 0.000 0.867 4 S HN 0.327 nan 8.310 nan 0.000 0.449 5 T N 3.302 117.921 114.554 0.109 0.000 2.652 5 T HA -0.179 4.187 4.350 0.027 0.000 0.267 5 T C 1.901 176.671 174.700 0.118 0.000 1.039 5 T CA 1.742 63.896 62.100 0.090 0.000 1.153 5 T CB -0.386 68.502 68.868 0.033 0.000 0.863 5 T HN 0.664 nan 8.240 nan 0.000 0.428 6 K N 1.034 121.488 120.400 0.089 0.000 2.217 6 K HA -0.058 4.278 4.320 0.027 0.000 0.202 6 K C 2.302 178.964 176.600 0.103 0.000 1.051 6 K CA 1.123 57.458 56.287 0.081 0.000 0.952 6 K CB -0.177 32.359 32.500 0.060 0.000 0.736 6 K HN 0.184 nan 8.250 nan 0.000 0.453 7 Q N 0.643 120.508 119.800 0.109 0.000 2.172 7 Q HA -0.069 4.287 4.340 0.027 0.000 0.200 7 Q C 1.603 177.668 176.000 0.110 0.000 0.964 7 Q CA 1.171 57.024 55.803 0.084 0.000 0.855 7 Q CB -0.236 28.539 28.738 0.061 0.000 0.918 7 Q HN 0.395 nan 8.270 nan 0.000 0.444 8 F N -0.207 119.773 119.950 0.050 0.000 2.128 8 F HA -0.018 4.526 4.527 0.028 0.000 0.295 8 F C 1.556 177.443 175.800 0.146 0.000 1.100 8 F CA 1.027 59.076 58.000 0.082 0.000 1.260 8 F CB -0.126 38.926 39.000 0.087 0.000 1.009 8 F HN 0.069 nan 8.300 nan 0.000 0.476 9 L N -0.058 121.397 121.223 0.387 0.000 2.187 9 L HA -0.257 4.099 4.340 0.027 0.000 0.213 9 L C 2.223 179.235 176.870 0.237 0.000 1.100 9 L CA 1.331 56.349 54.840 0.297 0.000 0.765 9 L CB -0.640 41.481 42.059 0.105 0.000 0.904 9 L HN 0.092 nan 8.230 nan 0.000 0.437 10 K N 0.380 120.866 120.400 0.143 0.000 2.283 10 K HA -0.162 4.174 4.320 0.027 0.000 0.202 10 K C 2.463 179.083 176.600 0.034 0.000 1.048 10 K CA 1.366 57.698 56.287 0.074 0.000 0.948 10 K CB -0.156 32.367 32.500 0.038 0.000 0.742 10 K HN 0.322 nan 8.250 nan 0.000 0.458 11 K N 0.470 120.870 120.400 0.000 0.000 2.283 11 K HA -0.118 4.218 4.320 0.027 0.000 0.202 11 K C 1.290 177.763 176.600 -0.211 0.000 1.048 11 K CA 1.213 57.404 56.287 -0.159 0.000 0.948 11 K CB -0.766 31.536 32.500 -0.330 0.000 0.742 11 K HN 0.258 nan 8.250 nan 0.000 0.458 12 Y N 0.389 120.705 120.300 0.028 0.000 2.495 12 Y HA 0.188 4.755 4.550 0.028 0.000 0.293 12 Y C 0.925 176.830 175.900 0.008 0.000 1.186 12 Y CA -0.280 57.835 58.100 0.025 0.000 1.266 12 Y CB 0.032 38.516 38.460 0.040 0.000 1.101 12 Y HN 0.465 nan 8.280 nan 0.000 0.517 13 N N 0.780 119.538 118.700 0.096 0.000 2.747 13 N HA -0.228 4.528 4.740 0.027 0.000 0.249 13 N C -0.865 174.688 175.510 0.071 0.000 1.107 13 N CA 0.386 53.473 53.050 0.062 0.000 0.707 13 N CB -1.470 37.044 38.487 0.044 0.000 1.054 13 N HN 0.416 nan 8.380 nan 0.000 0.555 14 I N 1.635 122.257 120.570 0.086 0.000 2.322 14 I HA 0.083 4.269 4.170 0.027 0.000 0.292 14 I C 0.862 177.011 176.117 0.053 0.000 1.060 14 I CA -0.717 60.621 61.300 0.064 0.000 1.309 14 I CB 0.283 38.315 38.000 0.053 0.000 1.415 14 I HN 0.277 nan 8.210 nan 0.000 0.492 15 N N 4.238 122.969 118.700 0.050 0.000 2.408 15 N HA 0.078 4.834 4.740 0.027 0.000 0.260 15 N C 0.363 175.903 175.510 0.050 0.000 1.242 15 N CA -0.468 52.610 53.050 0.047 0.000 0.959 15 N CB 0.686 39.201 38.487 0.047 0.000 1.201 15 N HN 0.320 nan 8.380 nan 0.000 0.511 16 D N -0.581 119.846 120.400 0.045 0.000 2.178 16 D HA -0.142 4.514 4.640 0.027 0.000 0.201 16 D C 2.241 178.573 176.300 0.053 0.000 0.980 16 D CA 1.762 55.791 54.000 0.047 0.000 0.842 16 D CB -0.459 40.364 40.800 0.038 0.000 0.948 16 D HN 0.698 nan 8.370 nan 0.000 0.472 17 R N 0.982 121.513 120.500 0.052 0.000 2.070 17 R HA -0.078 4.278 4.340 0.027 0.000 0.233 17 R C 2.540 178.884 176.300 0.073 0.000 1.137 17 R CA 1.503 57.636 56.100 0.055 0.000 0.945 17 R CB -1.469 28.863 30.300 0.052 0.000 0.845 17 R HN 0.196 nan 8.270 nan 0.000 0.430 18 V N 0.679 120.642 119.914 0.081 0.000 2.343 18 V HA -0.189 3.947 4.120 0.027 0.000 0.247 18 V C 2.546 178.711 176.094 0.117 0.000 1.051 18 V CA 1.781 64.141 62.300 0.100 0.000 1.036 18 V CB -0.519 31.357 31.823 0.087 0.000 0.654 18 V HN 0.495 nan 8.190 nan 0.000 0.451 19 L N 0.824 122.105 121.223 0.098 0.000 2.093 19 L HA -0.113 4.243 4.340 0.027 0.000 0.208 19 L C 2.559 179.530 176.870 0.169 0.000 1.085 19 L CA 2.337 57.251 54.840 0.123 0.000 0.755 19 L CB -0.809 41.296 42.059 0.077 0.000 0.904 19 L HN 0.272 nan 8.230 nan 0.000 0.435 20 K N -0.884 119.581 120.400 0.109 0.000 2.155 20 K HA -0.062 4.275 4.320 0.027 0.000 0.203 20 K C 2.145 178.786 176.600 0.069 0.000 1.052 20 K CA 1.213 57.548 56.287 0.080 0.000 0.948 20 K CB -0.706 31.825 32.500 0.051 0.000 0.728 20 K HN 0.441 nan 8.250 nan 0.000 0.448 21 L N 0.249 121.524 121.223 0.086 0.000 2.093 21 L HA 0.076 4.432 4.340 0.027 0.000 0.208 21 L C 2.179 179.097 176.870 0.080 0.000 1.085 21 L CA 1.998 56.880 54.840 0.071 0.000 0.755 21 L CB -0.741 41.371 42.059 0.089 0.000 0.904 21 L HN 0.564 nan 8.230 nan 0.000 0.435 22 Y N 0.108 120.418 120.300 0.017 0.000 2.145 22 Y HA -0.211 4.354 4.550 0.026 0.000 0.286 22 Y C 2.366 178.266 175.900 -0.000 0.000 1.145 22 Y CA 1.865 59.974 58.100 0.014 0.000 1.148 22 Y CB -0.166 38.304 38.460 0.016 0.000 0.981 22 Y HN 0.213 nan 8.280 nan 0.000 0.507 23 E N -0.118 119.994 120.200 -0.147 0.000 2.097 23 E HA -0.190 4.176 4.350 0.027 0.000 0.196 23 E C 2.155 178.613 176.600 -0.236 0.000 1.000 23 E CA 1.963 58.222 56.400 -0.234 0.000 0.804 23 E CB -0.609 29.074 29.700 -0.029 0.000 0.740 23 E HN 0.544 nan 8.360 nan 0.000 0.454 24 T N 1.624 116.088 114.554 -0.151 0.000 2.737 24 T HA -0.015 4.351 4.350 0.027 0.000 0.265 24 T C 1.143 175.726 174.700 -0.195 0.000 1.038 24 T CA 0.980 62.996 62.100 -0.140 0.000 1.144 24 T CB -0.231 68.584 68.868 -0.089 0.000 0.866 24 T HN 0.282 nan 8.240 nan 0.000 0.434 28 D N 1.329 121.606 120.400 -0.205 0.000 2.117 28 D HA 0.030 4.686 4.640 0.027 0.000 0.198 28 D C 1.704 177.935 176.300 -0.116 0.000 0.982 28 D CA 1.503 55.393 54.000 -0.183 0.000 0.828 28 D CB -0.211 40.398 40.800 -0.319 0.000 0.967 28 D HN 0.727 nan 8.370 nan 0.000 0.464 29 I N -2.143 118.318 120.570 -0.182 0.000 3.646 29 I HA 0.038 4.224 4.170 0.027 0.000 0.301 29 I C 2.108 178.088 176.117 -0.229 0.000 1.276 29 I CA 0.287 61.541 61.300 -0.076 0.000 1.254 29 I CB -0.860 37.099 38.000 -0.069 0.000 1.020 29 I HN -0.165 nan 8.210 nan 0.000 0.473 30 Q N 2.398 122.048 119.800 -0.249 0.000 2.045 30 Q HA -0.252 4.104 4.340 0.027 0.000 0.206 30 Q C 1.901 177.869 176.000 -0.053 0.000 0.991 30 Q CA 2.503 58.172 55.803 -0.224 0.000 0.851 30 Q CB -1.318 27.329 28.738 -0.153 0.000 0.911 30 Q HN 0.675 nan 8.270 nan 0.000 0.418 31 N N -0.205 118.493 118.700 -0.004 0.000 2.149 31 N HA -0.159 4.597 4.740 0.027 0.000 0.188 31 N C 1.936 177.489 175.510 0.070 0.000 1.019 31 N CA 1.656 54.724 53.050 0.031 0.000 0.857 31 N CB -0.186 38.316 38.487 0.026 0.000 0.997 31 N HN 0.626 nan 8.380 nan 0.000 0.426 32 Q N 0.059 119.930 119.800 0.119 0.000 2.079 32 Q HA 0.015 4.371 4.340 0.027 0.000 0.200 32 Q C 1.551 177.678 176.000 0.211 0.000 0.974 32 Q CA 1.166 57.059 55.803 0.150 0.000 0.840 32 Q CB -0.313 28.547 28.738 0.202 0.000 0.898 32 Q HN 0.208 nan 8.270 nan 0.000 0.430 33 F N 0.650 120.566 119.950 -0.057 0.000 2.171 33 F HA -0.104 4.442 4.527 0.032 0.000 0.300 33 F C 1.904 177.658 175.800 -0.077 0.000 1.090 33 F CA 1.207 59.148 58.000 -0.098 0.000 1.293 33 F CB -0.279 38.633 39.000 -0.147 0.000 1.013 33 F HN 0.114 nan 8.300 nan 0.000 0.486 34 K N -0.037 120.444 120.400 0.134 0.000 2.148 34 K HA -0.117 4.219 4.320 0.027 0.000 0.204 34 K C 2.387 179.002 176.600 0.024 0.000 1.050 34 K CA 1.506 57.827 56.287 0.057 0.000 0.942 34 K CB -0.676 31.847 32.500 0.038 0.000 0.724 34 K HN 0.310 nan 8.250 nan 0.000 0.446 35 I N 0.450 121.034 120.570 0.022 0.000 2.394 35 I HA -0.128 4.058 4.170 0.027 0.000 0.251 35 I C 2.099 178.202 176.117 -0.024 0.000 1.136 35 I CA 1.520 62.817 61.300 -0.005 0.000 1.425 35 I CB -0.897 37.098 38.000 -0.009 0.000 1.079 35 I HN 0.002 nan 8.210 nan 0.000 0.425 36 L N 0.229 121.428 121.223 -0.041 0.000 2.109 36 L HA -0.087 4.269 4.340 0.027 0.000 0.207 36 L C 2.274 179.103 176.870 -0.068 0.000 1.086 36 L CA 1.748 56.539 54.840 -0.082 0.000 0.760 36 L CB -0.952 41.001 42.059 -0.175 0.000 0.910 36 L HN 0.424 nan 8.230 nan 0.000 0.437 37 D N -0.025 120.345 120.400 -0.051 0.000 2.144 37 D HA -0.180 4.476 4.640 0.027 0.000 0.199 37 D C 1.563 177.859 176.300 -0.007 0.000 0.984 37 D CA 1.484 55.466 54.000 -0.031 0.000 0.834 37 D CB -0.191 40.603 40.800 -0.009 0.000 0.955 37 D HN 0.547 nan 8.370 nan 0.000 0.465 38 D N -0.356 120.044 120.400 -0.001 0.000 2.347 38 D HA -0.027 4.629 4.640 0.027 0.000 0.213 38 D C 1.915 178.232 176.300 0.027 0.000 0.985 38 D CA 0.222 54.231 54.000 0.014 0.000 0.879 38 D CB -0.330 40.475 40.800 0.009 0.000 0.919 38 D HN 0.246 nan 8.370 nan 0.000 0.526 39 I N -0.220 120.357 120.570 0.012 0.000 2.494 39 I HA -0.023 4.163 4.170 0.027 0.000 0.250 39 I C 2.624 178.786 176.117 0.076 0.000 1.112 39 I CA 0.118 61.434 61.300 0.027 0.000 1.438 39 I CB -0.132 37.864 38.000 -0.006 0.000 1.111 39 I HN -0.058 nan 8.210 nan 0.000 0.431 40 R N 1.418 121.934 120.500 0.027 0.000 2.091 40 R HA -0.251 4.105 4.340 0.027 0.000 0.238 40 R C 2.159 178.462 176.300 0.005 0.000 1.136 40 R CA 1.962 58.064 56.100 0.002 0.000 0.959 40 R CB -0.214 30.061 30.300 -0.042 0.000 0.856 40 R HN 0.343 nan 8.270 nan 0.000 0.437 41 E N -0.424 119.792 120.200 0.026 0.000 2.049 41 E HA -0.264 4.102 4.350 0.027 0.000 0.198 41 E C 1.733 178.354 176.600 0.035 0.000 1.007 41 E CA 1.725 58.136 56.400 0.018 0.000 0.809 41 E CB -0.288 29.434 29.700 0.037 0.000 0.749 41 E HN 0.424 nan 8.360 nan 0.000 0.450 42 F N 1.661 121.587 119.950 -0.041 0.000 2.134 42 F HA -0.199 4.273 4.527 -0.092 0.000 0.299 42 F C 1.961 177.740 175.800 -0.036 0.000 1.097 42 F CA 1.650 59.631 58.000 -0.031 0.000 1.264 42 F CB -0.159 38.831 39.000 -0.017 0.000 1.001 42 F HN 0.050 nan 8.300 nan 0.000 0.479 43 N N 0.336 119.129 118.700 0.154 0.000 2.188 43 N HA -0.200 4.556 4.740 0.027 0.000 0.184 43 N C 1.779 177.178 175.510 -0.185 0.000 1.018 43 N CA 1.266 54.349 53.050 0.055 0.000 0.858 43 N CB -0.604 37.974 38.487 0.152 0.000 0.989 43 N HN 0.390 nan 8.380 nan 0.000 0.426 44 Q N 0.675 120.339 119.800 -0.226 0.000 2.079 44 Q HA -0.009 4.347 4.340 0.027 0.000 0.200 44 Q C 1.899 177.732 176.000 -0.278 0.000 0.974 44 Q CA 0.860 56.460 55.803 -0.339 0.000 0.840 44 Q CB -0.381 28.172 28.738 -0.307 0.000 0.898 44 Q HN 0.277 nan 8.270 nan 0.000 0.430 45 L N 0.539 121.617 121.223 -0.241 0.000 2.093 45 L HA -0.084 4.273 4.340 0.027 0.000 0.208 45 L C 2.112 178.825 176.870 -0.261 0.000 1.085 45 L CA 1.998 56.699 54.840 -0.232 0.000 0.755 45 L CB -0.626 41.276 42.059 -0.262 0.000 0.904 45 L HN 0.216 nan 8.230 nan 0.000 0.435 46 K N -1.092 119.087 120.400 -0.368 0.000 2.026 46 K HA -0.140 4.196 4.320 0.027 0.000 0.208 46 K C 1.858 178.387 176.600 -0.118 0.000 1.048 46 K CA 1.983 58.091 56.287 -0.298 0.000 0.929 46 K CB -0.147 32.179 32.500 -0.289 0.000 0.713 46 K HN 0.267 nan 8.250 nan 0.000 0.439 47 V N 1.568 121.427 119.914 -0.092 0.000 2.307 47 V HA -0.231 3.905 4.120 0.027 0.000 0.245 47 V C 2.307 178.528 176.094 0.212 0.000 1.045 47 V CA 1.525 63.850 62.300 0.041 0.000 1.024 47 V CB -0.525 31.257 31.823 -0.068 0.000 0.651 47 V HN 0.384 nan 8.190 nan 0.000 0.449 48 L N 1.139 122.421 121.223 0.098 0.000 2.043 48 L HA -0.250 4.106 4.340 0.027 0.000 0.212 48 L C 2.215 179.177 176.870 0.153 0.000 1.075 48 L CA 2.373 57.325 54.840 0.187 0.000 0.752 48 L CB -1.221 40.900 42.059 0.103 0.000 0.891 48 L HN 0.465 nan 8.230 nan 0.000 0.432 49 N N -0.657 118.080 118.700 0.061 0.000 2.120 49 N HA -0.215 4.541 4.740 0.027 0.000 0.188 49 N C 1.818 177.374 175.510 0.076 0.000 1.024 49 N CA 1.387 54.459 53.050 0.036 0.000 0.852 49 N CB -0.012 38.457 38.487 -0.031 0.000 1.003 49 N HN 0.515 nan 8.380 nan 0.000 0.424 50 A N 0.736 123.614 122.820 0.096 0.000 1.892 50 A HA -0.161 4.175 4.320 0.027 0.000 0.218 50 A C 1.966 179.597 177.584 0.078 0.000 1.188 50 A CA 1.264 53.342 52.037 0.068 0.000 0.631 50 A CB -1.101 17.925 19.000 0.043 0.000 0.822 50 A HN 0.367 nan 8.150 nan 0.000 0.447 51 F N -0.001 119.958 119.950 0.015 0.000 2.095 51 F HA -0.223 4.307 4.527 0.005 0.000 0.298 51 F C 2.826 178.587 175.800 -0.065 0.000 1.104 51 F CA 2.103 60.091 58.000 -0.020 0.000 1.232 51 F CB -0.596 38.390 39.000 -0.024 0.000 0.987 51 F HN 0.301 nan 8.300 nan 0.000 0.475 52 Q N -0.282 119.614 119.800 0.160 0.000 2.079 52 Q HA -0.174 4.182 4.340 0.027 0.000 0.200 52 Q C 2.176 178.188 176.000 0.021 0.000 0.974 52 Q CA 1.359 57.197 55.803 0.059 0.000 0.840 52 Q CB -0.227 28.537 28.738 0.043 0.000 0.898 52 Q HN 0.366 nan 8.270 nan 0.000 0.430 53 E N 0.760 120.973 120.200 0.021 0.000 2.077 53 E HA -0.167 4.199 4.350 0.027 0.000 0.193 53 E C 1.715 178.308 176.600 -0.012 0.000 0.989 53 E CA 0.859 57.262 56.400 0.004 0.000 0.800 53 E CB 0.012 29.715 29.700 0.006 0.000 0.746 53 E HN 0.316 nan 8.360 nan 0.000 0.452 54 E N 0.436 120.616 120.200 -0.033 0.000 2.482 54 E HA -0.050 4.316 4.350 0.027 0.000 0.196 54 E C 0.318 176.856 176.600 -0.103 0.000 1.047 54 E CA -0.036 56.321 56.400 -0.071 0.000 0.869 54 E CB -0.138 29.495 29.700 -0.113 0.000 0.836 54 E HN 0.169 nan 8.360 nan 0.000 0.520 55 R N 0.669 121.124 120.500 -0.075 0.000 3.423 55 R HA -0.157 4.199 4.340 0.027 0.000 0.271 55 R C -0.257 175.962 176.300 -0.136 0.000 1.093 55 R CA -0.043 56.021 56.100 -0.060 0.000 0.730 55 R CB -1.382 28.910 30.300 -0.014 0.000 1.190 55 R HN 0.028 nan 8.270 nan 0.000 0.437 56 I N 1.001 121.418 120.570 -0.255 0.000 2.754 56 I HA 0.059 4.245 4.170 0.027 0.000 0.285 56 I C 1.281 177.267 176.117 -0.218 0.000 1.166 56 I CA 0.899 61.902 61.300 -0.495 0.000 1.417 56 I CB 1.126 38.870 38.000 -0.427 0.000 1.382 56 I HN 0.495 nan 8.210 nan 0.000 0.588 57 S N 3.528 119.154 115.700 -0.125 0.000 2.688 57 S HA 0.390 4.876 4.470 0.027 0.000 0.275 57 S C 0.405 174.842 174.600 -0.272 0.000 1.175 57 S CA -0.678 57.472 58.200 -0.082 0.000 0.818 57 S CB 1.493 64.708 63.200 0.024 0.000 1.157 57 S HN 0.484 nan 8.310 nan 0.000 0.482 58 E N 1.174 121.302 120.200 -0.120 0.000 2.267 58 E HA 0.024 4.390 4.350 0.027 0.000 0.197 58 E C 1.670 178.217 176.600 -0.088 0.000 0.998 58 E CA 1.594 57.986 56.400 -0.014 0.000 0.830 58 E CB -1.048 28.718 29.700 0.112 0.000 0.751 58 E HN 0.781 nan 8.360 nan 0.000 0.491 59 A N 0.551 123.277 122.820 -0.156 0.000 2.119 59 A HA -0.091 4.245 4.320 0.027 0.000 0.217 59 A C 1.247 178.642 177.584 -0.314 0.000 1.153 59 A CA 1.090 53.007 52.037 -0.200 0.000 0.692 59 A CB -0.714 18.145 19.000 -0.236 0.000 0.799 59 A HN 0.378 nan 8.150 nan 0.000 0.458 60 H N -2.030 116.822 119.070 -0.363 0.000 2.547 60 H HA 0.143 4.718 4.556 0.033 0.000 0.266 60 H C -0.411 174.778 175.328 -0.232 0.000 0.988 60 H CA 0.375 56.217 56.048 -0.344 0.000 1.147 60 H CB -0.076 29.371 29.762 -0.524 0.000 1.365 60 H HN 0.472 nan 8.280 nan 0.000 0.589 61 F N 2.006 122.017 119.950 0.100 0.000 2.606 61 F HA 0.148 4.689 4.527 0.023 0.000 0.347 61 F C 0.867 176.721 175.800 0.089 0.000 1.207 61 F CA -1.022 57.052 58.000 0.123 0.000 1.306 61 F CB -0.978 38.069 39.000 0.077 0.000 1.657 61 F HN -0.058 nan 8.300 nan 0.000 0.606 62 T N -2.230 112.455 114.554 0.219 0.000 2.828 62 T HA 0.214 4.580 4.350 0.027 0.000 0.290 62 T C 0.189 174.960 174.700 0.119 0.000 1.019 62 T CA -0.698 61.477 62.100 0.125 0.000 1.031 62 T CB 1.361 70.275 68.868 0.078 0.000 1.001 62 T HN 0.259 nan 8.240 nan 0.000 0.531 63 N N 1.141 119.885 118.700 0.073 0.000 2.790 63 N HA 0.226 4.982 4.740 0.027 0.000 0.256 63 N C -0.334 175.185 175.510 0.017 0.000 1.409 63 N CA -0.514 52.568 53.050 0.053 0.000 0.799 63 N CB 0.558 39.079 38.487 0.056 0.000 1.170 63 N HN 0.830 nan 8.380 nan 0.000 0.507 64 S N 0.334 116.029 115.700 -0.009 0.000 2.634 64 S HA 0.769 5.256 4.470 0.027 0.000 0.261 64 S C 0.315 174.864 174.600 -0.084 0.000 1.271 64 S CA -0.391 57.784 58.200 -0.041 0.000 0.985 64 S CB 1.063 64.230 63.200 -0.054 0.000 0.968 64 S HN 0.535 nan 8.310 nan 0.000 0.568 65 S N -1.092 114.554 115.700 -0.090 0.000 2.625 65 S HA 0.812 5.298 4.470 0.027 0.000 0.271 65 S C 0.569 175.088 174.600 -0.136 0.000 1.161 65 S CA -0.373 57.759 58.200 -0.115 0.000 0.820 65 S CB 0.548 63.710 63.200 -0.065 0.000 1.137 65 S HN 2.315 nan 8.310 nan 0.000 0.470 66 G N 1.078 109.774 108.800 -0.173 0.000 2.629 66 G HA2 -0.356 3.620 3.960 0.027 0.000 0.313 66 G HA3 -0.356 3.620 3.960 0.027 0.000 0.313 66 G C 0.446 175.158 174.900 -0.313 0.000 1.217 66 G CA 1.053 45.989 45.100 -0.273 0.000 0.994 66 G HN 1.075 nan 8.290 nan 0.000 0.549 67 Y N 1.321 121.489 120.300 -0.220 0.000 2.133 67 Y HA 0.278 4.843 4.550 0.026 0.000 0.287 67 Y C 2.725 178.350 175.900 -0.459 0.000 1.134 67 Y CA 2.103 59.945 58.100 -0.430 0.000 1.133 67 Y CB -0.626 37.367 38.460 -0.780 0.000 0.987 67 Y HN 1.976 nan 8.280 nan 0.000 0.502 68 G N -1.291 107.396 108.800 -0.189 0.000 2.203 68 G HA2 -0.268 3.708 3.960 0.027 0.000 0.231 68 G HA3 -0.268 3.708 3.960 0.027 0.000 0.231 68 G C -0.657 174.178 174.900 -0.108 0.000 1.058 68 G CA -0.535 44.484 45.100 -0.134 0.000 0.781 68 G HN 0.227 nan 8.290 nan 0.000 0.496 69 Y N -0.229 120.103 120.300 0.053 0.000 2.497 69 Y HA 0.356 4.922 4.550 0.026 0.000 0.334 69 Y C 1.783 177.687 175.900 0.007 0.000 1.199 69 Y CA 1.130 59.239 58.100 0.015 0.000 1.425 69 Y CB 0.968 39.426 38.460 -0.004 0.000 1.291 69 Y HN 1.193 nan 8.280 nan 0.000 0.562 70 G N 1.826 110.726 108.800 0.166 0.000 2.198 70 G HA2 -0.316 3.661 3.960 0.027 0.000 0.260 70 G HA3 -0.316 3.661 3.960 0.027 0.000 0.260 70 G C -0.215 174.717 174.900 0.054 0.000 1.025 70 G CA 0.156 45.308 45.100 0.087 0.000 0.769 70 G HN 0.740 nan 8.290 nan 0.000 0.507 71 D N 0.794 121.222 120.400 0.048 0.000 2.455 71 D HA 0.243 4.899 4.640 0.027 0.000 0.234 71 D C 2.184 178.512 176.300 0.047 0.000 1.224 71 D CA -0.080 53.939 54.000 0.033 0.000 0.999 71 D CB -0.553 40.256 40.800 0.016 0.000 1.072 71 D HN 0.570 nan 8.370 nan 0.000 0.514 72 I N 0.681 121.271 120.570 0.033 0.000 2.335 72 I HA -0.101 4.085 4.170 0.027 0.000 0.251 72 I C 1.882 178.099 176.117 0.167 0.000 1.129 72 I CA 1.255 62.587 61.300 0.054 0.000 1.402 72 I CB -0.489 37.475 38.000 -0.061 0.000 1.069 72 I HN 0.281 nan 8.210 nan 0.000 0.424 73 G N 1.200 110.096 108.800 0.160 0.000 2.418 73 G HA2 -0.254 3.722 3.960 0.027 0.000 0.217 73 G HA3 -0.254 3.722 3.960 0.027 0.000 0.217 73 G C 1.887 176.926 174.900 0.233 0.000 1.158 73 G CA 0.867 46.150 45.100 0.305 0.000 0.771 73 G HN 0.466 nan 8.290 nan 0.000 0.545 74 R N 0.257 120.826 120.500 0.116 0.000 2.092 74 R HA -0.053 4.303 4.340 0.027 0.000 0.231 74 R C 1.844 178.161 176.300 0.028 0.000 1.119 74 R CA 1.638 57.763 56.100 0.041 0.000 0.970 74 R CB -0.148 30.169 30.300 0.028 0.000 0.864 74 R HN 0.201 nan 8.270 nan 0.000 0.440 75 D N -0.321 120.116 120.400 0.061 0.000 2.137 75 D HA -0.047 4.610 4.640 0.027 0.000 0.202 75 D C 1.851 178.190 176.300 0.064 0.000 0.970 75 D CA 1.218 55.249 54.000 0.052 0.000 0.837 75 D CB -0.180 40.655 40.800 0.058 0.000 0.981 75 D HN 0.102 nan 8.370 nan 0.000 0.475 76 S N 0.552 116.325 115.700 0.122 0.000 2.428 76 S HA -0.063 4.423 4.470 0.027 0.000 0.230 76 S C 1.766 176.412 174.600 0.077 0.000 1.014 76 S CA 0.086 58.347 58.200 0.101 0.000 0.957 76 S CB -0.063 63.198 63.200 0.102 0.000 0.784 76 S HN 0.134 nan 8.310 nan 0.000 0.499 77 L N 2.431 123.670 121.223 0.027 0.000 2.056 77 L HA -0.088 4.268 4.340 0.027 0.000 0.207 77 L C 1.492 178.319 176.870 -0.071 0.000 1.078 77 L CA 1.887 56.599 54.840 -0.213 0.000 0.749 77 L CB -0.815 40.947 42.059 -0.495 0.000 0.901 77 L HN 0.074 nan 8.230 nan 0.000 0.433 78 D N 0.115 120.481 120.400 -0.057 0.000 2.097 78 D HA -0.165 4.491 4.640 0.027 0.000 0.195 78 D C 2.196 178.540 176.300 0.072 0.000 0.989 78 D CA 1.643 55.636 54.000 -0.012 0.000 0.827 78 D CB -0.310 40.486 40.800 -0.007 0.000 0.966 78 D HN 0.489 nan 8.370 nan 0.000 0.456 79 A N 0.691 123.541 122.820 0.050 0.000 1.972 79 A HA -0.129 4.208 4.320 0.027 0.000 0.219 79 A C 2.537 180.153 177.584 0.052 0.000 1.169 79 A CA 1.115 53.183 52.037 0.051 0.000 0.635 79 A CB -0.658 18.360 19.000 0.029 0.000 0.810 79 A HN 0.149 nan 8.150 nan 0.000 0.446 80 V N -1.636 118.300 119.914 0.037 0.000 2.307 80 V HA -0.252 3.884 4.120 0.027 0.000 0.245 80 V C 2.332 178.466 176.094 0.066 0.000 1.045 80 V CA 1.886 64.178 62.300 -0.014 0.000 1.024 80 V CB -0.999 30.725 31.823 -0.165 0.000 0.651 80 V HN 0.633 nan 8.190 nan 0.000 0.449 81 Y N 0.763 121.045 120.300 -0.029 0.000 2.165 81 Y HA -0.225 4.364 4.550 0.065 0.000 0.286 81 Y C 2.528 178.514 175.900 0.143 0.000 1.155 81 Y CA 1.366 59.502 58.100 0.060 0.000 1.164 81 Y CB -1.007 37.532 38.460 0.132 0.000 0.978 81 Y HN 0.196 nan 8.280 nan 0.000 0.513 82 A N 0.143 123.124 122.820 0.269 0.000 1.908 82 A HA -0.239 4.097 4.320 0.027 0.000 0.218 82 A C 2.302 179.966 177.584 0.133 0.000 1.181 82 A CA 1.956 54.113 52.037 0.201 0.000 0.627 82 A CB -0.579 18.500 19.000 0.132 0.000 0.818 82 A HN 0.437 nan 8.150 nan 0.000 0.445 83 R N -0.832 119.711 120.500 0.072 0.000 2.115 83 R HA -0.035 4.321 4.340 0.027 0.000 0.230 83 R C 2.019 178.307 176.300 -0.019 0.000 1.111 83 R CA 1.238 57.354 56.100 0.027 0.000 0.976 83 R CB -0.449 29.857 30.300 0.010 0.000 0.870 83 R HN 0.413 nan 8.270 nan 0.000 0.445 84 V N 0.268 120.125 119.914 -0.095 0.000 2.270 84 V HA -0.205 3.931 4.120 0.027 0.000 0.245 84 V C 1.539 177.437 176.094 -0.326 0.000 1.043 84 V CA 1.698 63.831 62.300 -0.278 0.000 1.014 84 V CB -0.368 31.128 31.823 -0.545 0.000 0.645 84 V HN 0.170 nan 8.190 nan 0.000 0.447 85 F N 0.324 120.257 119.950 -0.028 0.000 2.773 85 F HA 0.263 4.893 4.527 0.171 0.000 0.304 85 F C 1.099 176.906 175.800 0.011 0.000 1.129 85 F CA -0.342 57.645 58.000 -0.023 0.000 1.378 85 F CB -0.873 38.118 39.000 -0.015 0.000 1.095 85 F HN 0.190 nan 8.300 nan 0.000 0.565 86 N N 0.998 119.780 118.700 0.138 0.000 2.714 86 N HA -0.180 4.576 4.740 0.027 0.000 0.252 86 N C 0.052 175.628 175.510 0.111 0.000 1.014 86 N CA 1.285 54.397 53.050 0.102 0.000 0.735 86 N CB -1.736 36.801 38.487 0.083 0.000 0.924 86 N HN 0.456 nan 8.380 nan 0.000 0.540 87 T N -4.449 110.184 114.554 0.131 0.000 2.942 87 T HA 0.479 4.845 4.350 0.027 0.000 0.289 87 T C 1.240 175.992 174.700 0.087 0.000 1.044 87 T CA -0.834 61.331 62.100 0.108 0.000 1.023 87 T CB 2.285 71.228 68.868 0.125 0.000 1.123 87 T HN 0.044 nan 8.240 nan 0.000 0.512 88 E N 0.475 120.716 120.200 0.068 0.000 2.028 88 E HA 0.023 4.389 4.350 0.027 0.000 0.191 88 E C 0.913 177.548 176.600 0.057 0.000 0.988 88 E CA 0.915 57.348 56.400 0.055 0.000 0.799 88 E CB 0.024 29.750 29.700 0.044 0.000 0.755 88 E HN 0.562 nan 8.360 nan 0.000 0.447 89 S N -1.362 114.374 115.700 0.060 0.000 2.709 89 S HA 0.745 5.232 4.470 0.027 0.000 0.302 89 S C -1.577 173.069 174.600 0.078 0.000 1.127 89 S CA -0.261 57.973 58.200 0.057 0.000 0.905 89 S CB 1.825 65.045 63.200 0.034 0.000 1.151 89 S HN 0.221 nan 8.310 nan 0.000 0.510 90 A N 0.607 123.469 122.820 0.069 0.000 2.612 90 A HA 0.769 5.105 4.320 0.027 0.000 0.293 90 A C -2.085 175.524 177.584 0.041 0.000 1.075 90 A CA -0.526 51.562 52.037 0.086 0.000 0.680 90 A CB 1.542 20.632 19.000 0.151 0.000 1.279 90 A HN 1.082 nan 8.150 nan 0.000 0.411 91 L N 1.511 122.760 121.223 0.043 0.000 2.514 91 L HA 0.568 4.924 4.340 0.027 0.000 0.257 91 L C -1.604 175.312 176.870 0.076 0.000 1.101 91 L CA -0.119 54.751 54.840 0.050 0.000 0.911 91 L CB 1.426 43.531 42.059 0.076 0.000 1.162 91 L HN 0.446 nan 8.230 nan 0.000 0.477 92 V N 4.934 124.826 119.914 -0.037 0.000 2.311 92 V HA 0.674 4.810 4.120 0.027 0.000 0.275 92 V C 0.033 176.148 176.094 0.035 0.000 1.022 92 V CA -0.536 61.700 62.300 -0.106 0.000 0.830 92 V CB 1.007 32.472 31.823 -0.597 0.000 1.012 92 V HN 0.539 nan 8.190 nan 0.000 0.452 93 R N 5.804 126.450 120.500 0.243 0.000 2.750 93 R HA 0.463 4.819 4.340 0.027 0.000 0.281 93 R C -2.188 174.277 176.300 0.275 0.000 0.972 93 R CA -2.053 54.196 56.100 0.248 0.000 0.912 93 R CB 2.542 32.943 30.300 0.169 0.000 1.187 93 R HN 0.270 nan 8.270 nan 0.000 0.464 94 P HA -0.010 nan 4.420 nan 0.000 0.231 94 P C 0.426 177.757 177.300 0.051 0.000 1.168 94 P CA 0.928 64.089 63.100 0.101 0.000 0.779 94 P CB 0.256 31.997 31.700 0.068 0.000 0.844 95 H N -0.766 118.362 119.070 0.096 0.000 2.489 95 H HA 0.009 4.580 4.556 0.025 0.000 0.293 95 H C 0.394 175.727 175.328 0.009 0.000 1.066 95 H CA 0.414 56.469 56.048 0.013 0.000 1.305 95 H CB -1.075 28.622 29.762 -0.109 0.000 1.386 95 H HN 0.106 nan 8.280 nan 0.000 0.551 96 F N 1.094 121.192 119.950 0.246 0.000 2.533 96 F HA -0.037 4.508 4.527 0.029 0.000 0.378 96 F C 1.633 177.570 175.800 0.229 0.000 1.070 96 F CA -0.384 57.790 58.000 0.289 0.000 1.172 96 F CB 0.509 39.567 39.000 0.097 0.000 1.085 96 F HN -0.037 nan 8.300 nan 0.000 0.552 97 V N 0.624 120.789 119.914 0.419 0.000 2.407 97 V HA -0.143 3.993 4.120 0.027 0.000 0.248 97 V C 0.547 176.746 176.094 0.174 0.000 1.055 97 V CA 1.824 64.229 62.300 0.175 0.000 1.049 97 V CB -0.991 30.851 31.823 0.032 0.000 0.662 97 V HN 0.879 nan 8.190 nan 0.000 0.455 98 N N -1.820 117.018 118.700 0.231 0.000 3.308 98 N HA 0.386 5.142 4.740 0.027 0.000 0.276 98 N C 0.685 176.243 175.510 0.080 0.000 1.533 98 N CA -0.042 53.089 53.050 0.136 0.000 0.878 98 N CB 0.627 39.177 38.487 0.105 0.000 1.566 98 N HN 0.107 nan 8.380 nan 0.000 0.546 99 G N -0.719 108.071 108.800 -0.018 0.000 2.422 99 G HA2 -0.202 3.774 3.960 0.027 0.000 0.218 99 G HA3 -0.202 3.774 3.960 0.027 0.000 0.218 99 G C 0.819 175.667 174.900 -0.087 0.000 1.146 99 G CA 1.698 46.720 45.100 -0.130 0.000 0.769 99 G HN 0.636 nan 8.290 nan 0.000 0.547 100 T N -0.418 114.145 114.554 0.016 0.000 2.746 100 T HA -0.136 4.230 4.350 0.027 0.000 0.267 100 T C 1.963 176.751 174.700 0.147 0.000 1.039 100 T CA 1.278 63.433 62.100 0.091 0.000 1.142 100 T CB -0.409 68.557 68.868 0.163 0.000 0.866 100 T HN 0.556 nan 8.240 nan 0.000 0.444 101 H N 0.528 119.641 119.070 0.072 0.000 2.423 101 H HA 0.044 4.617 4.556 0.028 0.000 0.297 101 H C 2.333 177.737 175.328 0.126 0.000 1.075 101 H CA 0.992 57.123 56.048 0.138 0.000 1.342 101 H CB 0.003 29.890 29.762 0.207 0.000 1.395 101 H HN 0.374 nan 8.280 nan 0.000 0.530 102 A N 1.113 123.814 122.820 -0.199 0.000 1.873 102 A HA -0.079 4.257 4.320 0.027 0.000 0.215 102 A C 2.605 180.038 177.584 -0.251 0.000 1.186 102 A CA 0.910 52.588 52.037 -0.598 0.000 0.616 102 A CB -0.718 17.802 19.000 -0.799 0.000 0.823 102 A HN 0.389 nan 8.150 nan 0.000 0.442 103 L N -0.624 120.553 121.223 -0.077 0.000 2.017 103 L HA -0.116 4.240 4.340 0.027 0.000 0.208 103 L C 2.866 179.752 176.870 0.025 0.000 1.073 103 L CA 1.165 56.064 54.840 0.098 0.000 0.745 103 L CB -0.914 41.246 42.059 0.168 0.000 0.894 103 L HN 0.483 nan 8.230 nan 0.000 0.432 104 G N -0.365 108.488 108.800 0.088 0.000 2.440 104 G HA2 -0.267 3.710 3.960 0.027 0.000 0.218 104 G HA3 -0.267 3.710 3.960 0.027 0.000 0.218 104 G C 1.772 176.793 174.900 0.202 0.000 1.154 104 G CA 0.853 46.068 45.100 0.192 0.000 0.767 104 G HN 0.471 nan 8.290 nan 0.000 0.552 105 A N 1.115 123.983 122.820 0.080 0.000 1.933 105 A HA 0.253 4.589 4.320 0.027 0.000 0.218 105 A C 2.806 180.380 177.584 -0.016 0.000 1.175 105 A CA 2.257 54.325 52.037 0.052 0.000 0.628 105 A CB -0.724 18.305 19.000 0.049 0.000 0.814 105 A HN 0.790 nan 8.150 nan 0.000 0.444 106 A N -0.331 122.396 122.820 -0.156 0.000 1.898 106 A HA 0.018 4.354 4.320 0.027 0.000 0.216 106 A C 2.175 179.532 177.584 -0.379 0.000 1.181 106 A CA 1.439 53.264 52.037 -0.353 0.000 0.620 106 A CB -0.507 18.047 19.000 -0.744 0.000 0.819 106 A HN 0.474 nan 8.150 nan 0.000 0.442 107 L N -2.331 118.697 121.223 -0.325 0.000 2.023 107 L HA -0.087 4.269 4.340 0.027 0.000 0.205 107 L C 2.478 179.235 176.870 -0.188 0.000 1.073 107 L CA 1.267 55.940 54.840 -0.279 0.000 0.745 107 L CB -0.722 41.181 42.059 -0.260 0.000 0.900 107 L HN 0.345 nan 8.230 nan 0.000 0.435 108 F N 0.534 120.415 119.950 -0.115 0.000 2.202 108 F HA -0.140 4.402 4.527 0.026 0.000 0.301 108 F C 2.471 178.213 175.800 -0.097 0.000 1.082 108 F CA 1.432 59.371 58.000 -0.102 0.000 1.313 108 F CB -0.907 38.029 39.000 -0.106 0.000 1.024 108 F HN 0.046 nan 8.300 nan 0.000 0.495 109 G N -0.687 108.164 108.800 0.084 0.000 2.408 109 G HA2 -0.218 3.758 3.960 0.027 0.000 0.217 109 G HA3 -0.218 3.758 3.960 0.027 0.000 0.217 109 G C 1.434 176.337 174.900 0.006 0.000 1.150 109 G CA 0.828 45.952 45.100 0.041 0.000 0.776 109 G HN 0.352 nan 8.290 nan 0.000 0.542 110 N N -0.489 118.182 118.700 -0.049 0.000 2.282 110 N HA 0.192 4.948 4.740 0.027 0.000 0.185 110 N C -0.074 175.408 175.510 -0.046 0.000 1.099 110 N CA -0.060 52.961 53.050 -0.049 0.000 0.878 110 N CB 0.677 39.116 38.487 -0.080 0.000 0.993 110 N HN 0.215 nan 8.380 nan 0.000 0.481 111 L N 1.480 122.665 121.223 -0.063 0.000 2.325 111 L HA 0.467 4.823 4.340 0.027 0.000 0.278 111 L C 0.125 176.975 176.870 -0.034 0.000 1.023 111 L CA -0.705 54.099 54.840 -0.060 0.000 0.811 111 L CB 1.531 43.527 42.059 -0.104 0.000 1.249 111 L HN -0.124 nan 8.230 nan 0.000 0.431 112 R N 1.742 122.234 120.500 -0.013 0.000 2.919 112 R HA 0.525 4.881 4.340 0.027 0.000 0.260 112 R C -2.624 173.692 176.300 0.027 0.000 1.067 112 R CA -2.451 53.656 56.100 0.011 0.000 1.003 112 R CB 1.235 31.541 30.300 0.011 0.000 1.192 112 R HN 0.212 nan 8.270 nan 0.000 0.488 113 P HA 0.045 nan 4.420 nan 0.000 0.264 113 P C 0.656 177.977 177.300 0.035 0.000 1.193 113 P CA 1.074 64.210 63.100 0.061 0.000 0.763 113 P CB 0.363 32.110 31.700 0.079 0.000 0.810 114 G N 2.320 111.137 108.800 0.028 0.000 2.279 114 G HA2 -0.207 3.769 3.960 0.027 0.000 0.223 114 G HA3 -0.207 3.769 3.960 0.027 0.000 0.223 114 G C 0.288 175.194 174.900 0.009 0.000 1.015 114 G CA -0.457 44.654 45.100 0.017 0.000 0.621 114 G HN 0.526 nan 8.290 nan 0.000 0.506 115 N N 1.546 120.249 118.700 0.007 0.000 2.525 115 N HA 0.572 5.328 4.740 0.027 0.000 0.271 115 N C 0.421 175.928 175.510 -0.004 0.000 1.194 115 N CA 0.754 53.803 53.050 -0.002 0.000 0.964 115 N CB 1.012 39.495 38.487 -0.008 0.000 1.126 115 N HN 0.345 nan 8.380 nan 0.000 0.452 119 S N 2.938 118.620 115.700 -0.030 0.000 2.422 119 S HA 0.454 4.940 4.470 0.027 0.000 0.298 119 S C 0.953 175.595 174.600 0.071 0.000 1.118 119 S CA -0.077 58.221 58.200 0.163 0.000 1.083 119 S CB 1.305 64.689 63.200 0.308 0.000 0.971 119 S HN 0.735 nan 8.310 nan 0.000 0.478 120 V N -0.305 119.643 119.914 0.057 0.000 3.608 120 V HA 0.129 4.265 4.120 0.027 0.000 0.269 120 V C 0.754 176.865 176.094 0.029 0.000 1.245 120 V CA 0.266 62.578 62.300 0.021 0.000 1.138 120 V CB -0.697 31.125 31.823 -0.002 0.000 0.841 120 V HN 0.866 nan 8.190 nan 0.000 0.451 121 C N 2.148 121.480 119.300 0.053 0.000 2.404 121 C HA 0.755 5.231 4.460 0.027 0.000 0.325 121 C C 1.630 176.679 174.990 0.097 0.000 1.363 121 C CA -0.069 58.983 59.018 0.055 0.000 1.775 121 C CB -1.921 25.837 27.740 0.030 0.000 2.254 121 C HN 1.046 nan 8.230 nan 0.000 0.568 122 G N 1.397 110.258 108.800 0.101 0.000 2.525 122 G HA2 -0.233 3.743 3.960 0.027 0.000 0.248 122 G HA3 -0.233 3.743 3.960 0.027 0.000 0.248 122 G C -0.315 174.685 174.900 0.167 0.000 1.238 122 G CA -0.185 44.986 45.100 0.118 0.000 0.926 122 G HN 0.557 nan 8.290 nan 0.000 0.574 123 E N 2.195 122.498 120.200 0.172 0.000 2.351 123 E HA 0.374 4.740 4.350 0.027 0.000 0.266 123 E C -1.253 175.478 176.600 0.218 0.000 1.031 123 E CA -1.024 55.496 56.400 0.199 0.000 0.911 123 E CB 0.552 30.381 29.700 0.216 0.000 0.986 123 E HN 0.371 nan 8.360 nan 0.000 0.446 124 P HA -0.079 nan 4.420 nan 0.000 0.277 124 P C -0.759 176.727 177.300 0.310 0.000 1.276 124 P CA -0.274 62.960 63.100 0.224 0.000 0.788 124 P CB 0.269 31.995 31.700 0.044 0.000 1.114 125 Y N 1.915 122.334 120.300 0.198 0.000 2.834 125 Y HA -0.143 4.426 4.550 0.031 0.000 0.355 125 Y C 1.810 177.850 175.900 0.234 0.000 1.287 125 Y CA 0.645 58.869 58.100 0.207 0.000 1.647 125 Y CB -0.661 37.903 38.460 0.173 0.000 1.221 125 Y HN 0.419 nan 8.280 nan 0.000 0.519 126 D N 1.526 121.877 120.400 -0.082 0.000 3.111 126 D HA -0.420 4.236 4.640 0.027 0.000 0.190 126 D C 1.583 177.865 176.300 -0.029 0.000 1.141 126 D CA 2.616 56.519 54.000 -0.161 0.000 0.888 126 D CB -1.062 39.527 40.800 -0.352 0.000 0.905 126 D HN 0.665 nan 8.370 nan 0.000 0.497 127 T N -1.752 112.774 114.554 -0.047 0.000 3.035 127 T HA -0.010 4.357 4.350 0.027 0.000 0.268 127 T C 1.984 176.798 174.700 0.191 0.000 1.109 127 T CA 0.552 62.711 62.100 0.099 0.000 1.119 127 T CB -0.321 68.647 68.868 0.165 0.000 0.900 127 T HN 0.124 nan 8.240 nan 0.000 0.503 128 L N 0.632 122.006 121.223 0.252 0.000 2.478 128 L HA 0.148 4.504 4.340 0.027 0.000 0.223 128 L C 2.303 179.192 176.870 0.031 0.000 1.140 128 L CA 1.068 55.998 54.840 0.150 0.000 0.842 128 L CB -0.747 41.388 42.059 0.127 0.000 0.953 128 L HN 0.374 nan 8.230 nan 0.000 0.452 129 H N -0.728 118.316 119.070 -0.043 0.000 2.321 129 H HA -0.120 4.452 4.556 0.027 0.000 0.300 129 H C 1.322 176.605 175.328 -0.074 0.000 1.087 129 H CA 1.647 57.634 56.048 -0.102 0.000 1.319 129 H CB 0.172 29.881 29.762 -0.089 0.000 1.379 129 H HN 0.385 nan 8.280 nan 0.000 0.501 130 D N 0.449 120.915 120.400 0.110 0.000 2.178 130 D HA -0.098 4.558 4.640 0.027 0.000 0.201 130 D C 2.346 178.701 176.300 0.091 0.000 0.980 130 D CA 0.411 54.458 54.000 0.078 0.000 0.842 130 D CB -0.169 40.676 40.800 0.075 0.000 0.948 130 D HN 0.133 nan 8.370 nan 0.000 0.472 131 V N 1.174 121.150 119.914 0.103 0.000 2.295 131 V HA -0.203 3.933 4.120 0.027 0.000 0.246 131 V C 2.512 178.648 176.094 0.069 0.000 1.049 131 V CA 1.177 63.578 62.300 0.168 0.000 1.024 131 V CB -0.293 31.632 31.823 0.171 0.000 0.648 131 V HN 0.173 nan 8.190 nan 0.000 0.447 132 I N 0.200 120.725 120.570 -0.075 0.000 2.286 132 I HA 0.085 4.271 4.170 0.027 0.000 0.245 132 I C 1.620 177.660 176.117 -0.128 0.000 1.104 132 I CA 1.242 62.431 61.300 -0.185 0.000 1.397 132 I CB -0.485 37.294 38.000 -0.368 0.000 1.072 132 I HN 0.545 nan 8.210 nan 0.000 0.417 133 G N 0.982 109.725 108.800 -0.096 0.000 2.325 133 G HA2 -0.201 3.775 3.960 0.027 0.000 0.248 133 G HA3 -0.201 3.775 3.960 0.027 0.000 0.248 133 G C 0.495 175.344 174.900 -0.085 0.000 1.108 133 G CA 0.024 45.097 45.100 -0.045 0.000 0.881 133 G HN 0.303 nan 8.290 nan 0.000 0.494 134 I N -0.442 120.034 120.570 -0.157 0.000 2.110 134 I HA -0.101 4.085 4.170 0.027 0.000 0.236 134 I C 2.674 178.777 176.117 -0.024 0.000 1.068 134 I CA 2.178 63.375 61.300 -0.172 0.000 1.333 134 I CB -0.469 37.344 38.000 -0.312 0.000 1.054 134 I HN 0.349 nan 8.210 nan 0.000 0.402 135 T N -0.351 114.217 114.554 0.024 0.000 3.246 135 T HA 0.102 4.468 4.350 0.027 0.000 0.231 135 T C 0.769 175.479 174.700 0.016 0.000 0.986 135 T CA 0.613 62.731 62.100 0.031 0.000 1.340 135 T CB -0.387 68.505 68.868 0.040 0.000 1.063 135 T HN 0.377 nan 8.240 nan 0.000 0.427 136 E N 2.127 122.336 120.200 0.015 0.000 2.289 136 E HA 0.355 4.721 4.350 0.027 0.000 0.278 136 E C -0.514 176.093 176.600 0.012 0.000 1.032 136 E CA -0.417 55.988 56.400 0.009 0.000 0.854 136 E CB -0.377 29.325 29.700 0.004 0.000 1.046 136 E HN 0.530 nan 8.360 nan 0.000 0.409 137 N N 1.737 120.442 118.700 0.008 0.000 2.844 137 N HA 0.384 5.140 4.740 0.027 0.000 0.268 137 N C -0.315 175.198 175.510 0.005 0.000 1.574 137 N CA -0.068 52.987 53.050 0.009 0.000 0.838 137 N CB 1.253 39.742 38.487 0.003 0.000 1.177 137 N HN 0.733 nan 8.380 nan 0.000 0.495 138 S N 1.145 116.850 115.700 0.010 0.000 2.585 138 S HA 0.133 4.619 4.470 0.027 0.000 0.273 138 S C 0.661 175.265 174.600 0.006 0.000 1.339 138 S CA -0.220 57.983 58.200 0.006 0.000 1.028 138 S CB 0.674 63.879 63.200 0.009 0.000 0.906 138 S HN 0.444 nan 8.310 nan 0.000 0.528 142 S N -0.397 115.505 115.700 0.338 0.000 2.624 142 S HA 0.514 5.001 4.470 0.027 0.000 0.263 142 S C 1.717 176.532 174.600 0.358 0.000 1.287 142 S CA -0.659 57.754 58.200 0.356 0.000 0.990 142 S CB 1.214 64.502 63.200 0.147 0.000 0.950 142 S HN 0.181 nan 8.310 nan 0.000 0.561 143 L N 0.558 121.810 121.223 0.049 0.000 2.042 143 L HA -0.140 4.216 4.340 0.027 0.000 0.210 143 L C 2.851 179.741 176.870 0.033 0.000 1.076 143 L CA 1.882 56.634 54.840 -0.147 0.000 0.749 143 L CB -0.635 41.205 42.059 -0.365 0.000 0.893 143 L HN 0.843 nan 8.230 nan 0.000 0.432 144 K N 0.524 120.937 120.400 0.022 0.000 2.097 144 K HA -0.205 4.131 4.320 0.027 0.000 0.206 144 K C 1.851 178.468 176.600 0.028 0.000 1.049 144 K CA 1.494 57.797 56.287 0.027 0.000 0.933 144 K CB 0.030 32.539 32.500 0.014 0.000 0.717 144 K HN 0.354 nan 8.250 nan 0.000 0.442 145 E N -0.805 119.409 120.200 0.024 0.000 2.338 145 E HA -0.133 4.233 4.350 0.027 0.000 0.197 145 E C 0.410 176.867 176.600 -0.238 0.000 1.007 145 E CA 0.588 56.927 56.400 -0.101 0.000 0.849 145 E CB 0.085 29.701 29.700 -0.139 0.000 0.774 145 E HN 0.268 nan 8.360 nan 0.000 0.506 146 F N -0.124 119.864 119.950 0.063 0.000 2.750 146 F HA 0.283 4.827 4.527 0.028 0.000 0.297 146 F C 1.305 177.122 175.800 0.029 0.000 1.138 146 F CA 0.069 58.109 58.000 0.067 0.000 1.346 146 F CB 0.919 39.999 39.000 0.132 0.000 0.965 146 F HN -0.031 nan 8.300 nan 0.000 0.514 147 G N 1.039 109.904 108.800 0.108 0.000 2.168 147 G HA2 -0.323 3.653 3.960 0.027 0.000 0.257 147 G HA3 -0.323 3.653 3.960 0.027 0.000 0.257 147 G C 0.221 175.155 174.900 0.057 0.000 0.997 147 G CA -0.031 45.110 45.100 0.068 0.000 0.708 147 G HN 0.382 nan 8.290 nan 0.000 0.520 148 I N 1.391 121.994 120.570 0.055 0.000 2.304 148 I HA 0.239 4.425 4.170 0.027 0.000 0.291 148 I C 0.200 176.327 176.117 0.018 0.000 1.018 148 I CA -0.958 60.350 61.300 0.014 0.000 1.260 148 I CB 0.690 38.664 38.000 -0.043 0.000 1.390 148 I HN 0.001 nan 8.210 nan 0.000 0.475 149 N N 5.297 124.012 118.700 0.025 0.000 2.445 149 N HA 0.273 5.029 4.740 0.027 0.000 0.264 149 N C -1.018 174.546 175.510 0.090 0.000 1.227 149 N CA -0.117 52.962 53.050 0.048 0.000 0.963 149 N CB 1.378 39.880 38.487 0.025 0.000 1.188 149 N HN 0.479 nan 8.380 nan 0.000 0.491 150 Y N -0.494 119.784 120.300 -0.037 0.000 2.492 150 Y HA 0.415 4.981 4.550 0.026 0.000 0.346 150 Y C -1.010 174.875 175.900 -0.026 0.000 0.997 150 Y CA -0.653 57.422 58.100 -0.042 0.000 1.025 150 Y CB 1.364 39.787 38.460 -0.062 0.000 1.263 150 Y HN 0.345 nan 8.280 nan 0.000 0.454 151 K N 3.644 123.544 120.400 -0.833 0.000 2.480 151 K HA 0.450 4.787 4.320 0.027 0.000 0.258 151 K C -1.798 174.276 176.600 -0.876 0.000 0.990 151 K CA -1.223 54.694 56.287 -0.617 0.000 0.857 151 K CB 2.880 35.213 32.500 -0.278 0.000 1.384 151 K HN 0.716 nan 8.250 nan 0.000 0.446 152 Q N 1.166 120.721 119.800 -0.408 0.000 2.340 152 Q HA 0.474 4.831 4.340 0.027 0.000 0.276 152 Q C -1.990 173.962 176.000 -0.081 0.000 1.048 152 Q CA -0.756 54.914 55.803 -0.223 0.000 0.832 152 Q CB 2.442 31.156 28.738 -0.040 0.000 1.373 152 Q HN 0.357 nan 8.270 nan 0.000 0.409 153 V N 3.319 123.211 119.914 -0.036 0.000 2.447 153 V HA 0.283 4.419 4.120 0.027 0.000 0.292 153 V C -0.935 175.172 176.094 0.021 0.000 1.021 153 V CA -0.850 61.445 62.300 -0.009 0.000 0.850 153 V CB 1.717 33.529 31.823 -0.017 0.000 1.005 153 V HN 0.808 nan 8.190 nan 0.000 0.426 154 D N 3.120 123.539 120.400 0.031 0.000 2.358 154 D HA 0.454 5.110 4.640 0.027 0.000 0.244 154 D C 0.340 176.661 176.300 0.035 0.000 1.163 154 D CA -0.127 53.900 54.000 0.045 0.000 0.945 154 D CB 0.893 41.723 40.800 0.050 0.000 1.152 154 D HN 0.307 nan 8.370 nan 0.000 0.451 155 L N 0.583 121.831 121.223 0.041 0.000 2.472 155 L HA 0.197 4.553 4.340 0.027 0.000 0.260 155 L C 1.262 178.149 176.870 0.030 0.000 1.209 155 L CA -0.378 54.481 54.840 0.031 0.000 0.817 155 L CB 0.292 42.371 42.059 0.034 0.000 1.106 155 L HN 0.114 nan 8.230 nan 0.000 0.479 156 K N 0.392 120.805 120.400 0.022 0.000 2.118 156 K HA 0.132 4.468 4.320 0.027 0.000 0.240 156 K C 1.274 177.891 176.600 0.029 0.000 1.035 156 K CA 0.333 56.633 56.287 0.022 0.000 0.899 156 K CB 0.359 32.868 32.500 0.014 0.000 1.085 156 K HN 0.668 nan 8.250 nan 0.000 0.498 157 E N 1.401 121.619 120.200 0.029 0.000 2.118 157 E HA -0.226 4.140 4.350 0.027 0.000 0.195 157 E C 1.327 177.949 176.600 0.037 0.000 0.992 157 E CA 2.128 58.550 56.400 0.036 0.000 0.804 157 E CB -0.950 28.769 29.700 0.031 0.000 0.741 157 E HN 0.788 nan 8.360 nan 0.000 0.458 158 D N -2.299 118.117 120.400 0.026 0.000 2.348 158 D HA 0.217 4.873 4.640 0.027 0.000 0.216 158 D C 1.594 177.903 176.300 0.016 0.000 0.970 158 D CA 1.414 55.426 54.000 0.020 0.000 0.889 158 D CB 0.037 40.843 40.800 0.011 0.000 0.912 158 D HN 0.903 nan 8.370 nan 0.000 0.524 159 G N -1.175 107.637 108.800 0.020 0.000 2.238 159 G HA2 -0.157 3.819 3.960 0.027 0.000 0.217 159 G HA3 -0.157 3.819 3.960 0.027 0.000 0.217 159 G C 0.660 175.564 174.900 0.006 0.000 0.996 159 G CA 0.341 45.451 45.100 0.016 0.000 0.632 159 G HN 0.806 nan 8.290 nan 0.000 0.503 160 K N 1.867 122.268 120.400 0.002 0.000 2.168 160 K HA 0.741 5.077 4.320 0.027 0.000 0.258 160 K C -1.992 174.609 176.600 0.000 0.000 1.010 160 K CA -0.811 55.474 56.287 -0.004 0.000 0.929 160 K CB -0.302 32.193 32.500 -0.007 0.000 0.998 160 K HN 0.321 nan 8.250 nan 0.000 0.479 161 P HA 0.057 nan 4.420 nan 0.000 0.276 161 P C -0.929 176.370 177.300 -0.001 0.000 1.230 161 P CA -0.393 62.705 63.100 -0.003 0.000 0.776 161 P CB 0.559 32.252 31.700 -0.011 0.000 0.888 162 N N 3.349 122.050 118.700 0.002 0.000 2.605 162 N HA 0.053 4.809 4.740 0.027 0.000 0.258 162 N C 1.143 176.651 175.510 -0.003 0.000 1.156 162 N CA 0.020 53.071 53.050 0.001 0.000 1.008 162 N CB -0.630 37.860 38.487 0.005 0.000 1.354 162 N HN 0.336 nan 8.380 nan 0.000 0.509 163 L N 1.435 122.656 121.223 -0.005 0.000 2.093 163 L HA -0.127 4.229 4.340 0.027 0.000 0.208 163 L C 1.681 178.547 176.870 -0.006 0.000 1.085 163 L CA 0.965 55.801 54.840 -0.007 0.000 0.755 163 L CB -0.120 41.934 42.059 -0.008 0.000 0.904 163 L HN 0.356 nan 8.230 nan 0.000 0.435 164 E N 0.092 120.289 120.200 -0.005 0.000 2.051 164 E HA -0.197 4.169 4.350 0.027 0.000 0.192 164 E C 2.223 178.820 176.600 -0.005 0.000 0.991 164 E CA 0.993 57.390 56.400 -0.004 0.000 0.799 164 E CB -0.081 29.617 29.700 -0.003 0.000 0.748 164 E HN 0.301 nan 8.360 nan 0.000 0.449 165 E N 0.140 120.337 120.200 -0.005 0.000 2.072 165 E HA -0.126 4.241 4.350 0.027 0.000 0.191 165 E C 2.274 178.867 176.600 -0.011 0.000 0.985 165 E CA 0.621 57.016 56.400 -0.007 0.000 0.801 165 E CB -0.231 29.466 29.700 -0.006 0.000 0.750 165 E HN 0.332 nan 8.360 nan 0.000 0.452 166 I N 1.290 121.854 120.570 -0.011 0.000 2.194 166 I HA -0.315 3.871 4.170 0.027 0.000 0.246 166 I C 2.292 178.400 176.117 -0.014 0.000 1.093 166 I CA 1.383 62.675 61.300 -0.014 0.000 1.355 166 I CB -0.249 37.744 38.000 -0.012 0.000 1.046 166 I HN 0.125 nan 8.210 nan 0.000 0.413 167 E N 0.632 120.826 120.200 -0.011 0.000 2.031 167 E HA -0.289 4.078 4.350 0.027 0.000 0.193 167 E C 2.188 178.782 176.600 -0.010 0.000 0.994 167 E CA 1.369 57.764 56.400 -0.009 0.000 0.800 167 E CB -0.142 29.554 29.700 -0.007 0.000 0.752 167 E HN 0.348 nan 8.360 nan 0.000 0.447 168 K N 0.873 121.267 120.400 -0.010 0.000 2.032 168 K HA -0.174 4.162 4.320 0.027 0.000 0.209 168 K C 2.127 178.719 176.600 -0.013 0.000 1.048 168 K CA 1.356 57.637 56.287 -0.010 0.000 0.927 168 K CB -0.073 32.422 32.500 -0.009 0.000 0.712 168 K HN -0.039 nan 8.250 nan 0.000 0.441 169 V N 1.682 121.585 119.914 -0.018 0.000 2.332 169 V HA -0.268 3.868 4.120 0.027 0.000 0.248 169 V C 2.312 178.391 176.094 -0.025 0.000 1.055 169 V CA 1.696 63.981 62.300 -0.025 0.000 1.038 169 V CB -0.367 31.436 31.823 -0.035 0.000 0.651 169 V HN 0.332 nan 8.190 nan 0.000 0.450 170 L N -0.725 120.486 121.223 -0.021 0.000 2.056 170 L HA -0.168 4.189 4.340 0.027 0.000 0.207 170 L C 2.596 179.458 176.870 -0.013 0.000 1.078 170 L CA 1.650 56.479 54.840 -0.018 0.000 0.749 170 L CB -0.560 41.491 42.059 -0.014 0.000 0.901 170 L HN 0.266 nan 8.230 nan 0.000 0.433 171 K N 0.084 120.477 120.400 -0.011 0.000 2.057 171 K HA -0.182 4.155 4.320 0.027 0.000 0.207 171 K C 1.963 178.558 176.600 -0.009 0.000 1.049 171 K CA 1.443 57.724 56.287 -0.009 0.000 0.931 171 K CB -0.103 32.393 32.500 -0.007 0.000 0.714 171 K HN 0.345 nan 8.250 nan 0.000 0.440 172 E N 0.409 120.602 120.200 -0.011 0.000 2.204 172 E HA -0.120 4.246 4.350 0.027 0.000 0.194 172 E C 0.104 176.697 176.600 -0.011 0.000 0.989 172 E CA 0.594 56.988 56.400 -0.010 0.000 0.824 172 E CB 0.150 29.844 29.700 -0.011 0.000 0.756 172 E HN 0.130 nan 8.360 nan 0.000 0.477 173 D N 0.038 120.429 120.400 -0.015 0.000 2.420 173 D HA 0.074 4.730 4.640 0.027 0.000 0.255 173 D C -0.169 176.123 176.300 -0.014 0.000 1.185 173 D CA -0.152 53.839 54.000 -0.015 0.000 0.904 173 D CB 0.839 41.626 40.800 -0.022 0.000 1.102 173 D HN -0.106 nan 8.370 nan 0.000 0.534 174 E N 1.058 121.252 120.200 -0.009 0.000 2.478 174 E HA -0.081 4.285 4.350 0.027 0.000 0.198 174 E C 1.316 177.912 176.600 -0.007 0.000 1.046 174 E CA 0.153 56.548 56.400 -0.007 0.000 0.870 174 E CB 0.365 30.062 29.700 -0.005 0.000 0.818 174 E HN 0.239 nan 8.360 nan 0.000 0.527 175 S N 0.501 116.196 115.700 -0.008 0.000 2.481 175 S HA 0.001 4.487 4.470 0.027 0.000 0.231 175 S C 0.880 175.474 174.600 -0.010 0.000 0.996 175 S CA -0.041 58.155 58.200 -0.007 0.000 0.942 175 S CB -0.085 63.111 63.200 -0.006 0.000 0.768 175 S HN 0.135 nan 8.310 nan 0.000 0.520 176 I N 3.020 123.581 120.570 -0.015 0.000 2.576 176 I HA 0.018 4.204 4.170 0.027 0.000 0.288 176 I C 1.407 177.519 176.117 -0.009 0.000 1.126 176 I CA 0.206 61.496 61.300 -0.017 0.000 1.362 176 I CB 0.780 38.766 38.000 -0.025 0.000 1.419 176 I HN 0.310 nan 8.210 nan 0.000 0.533 177 T N 3.455 118.005 114.554 -0.006 0.000 3.010 177 T HA 0.284 4.651 4.350 0.027 0.000 0.257 177 T C 0.006 174.710 174.700 0.006 0.000 1.020 177 T CA -0.167 61.932 62.100 -0.001 0.000 0.938 177 T CB 0.307 69.173 68.868 -0.003 0.000 1.049 177 T HN 0.304 nan 8.240 nan 0.000 0.522 178 L N 1.399 122.628 121.223 0.010 0.000 2.422 178 L HA 0.743 5.099 4.340 0.027 0.000 0.264 178 L C -1.608 175.295 176.870 0.055 0.000 0.984 178 L CA -0.995 53.865 54.840 0.033 0.000 0.819 178 L CB 2.518 44.589 42.059 0.020 0.000 1.330 178 L HN -0.028 nan 8.230 nan 0.000 0.410 179 V N 4.465 124.430 119.914 0.086 0.000 2.349 179 V HA 0.329 4.465 4.120 0.027 0.000 0.284 179 V C -0.268 175.919 176.094 0.155 0.000 1.014 179 V CA -0.616 61.737 62.300 0.088 0.000 0.826 179 V CB 0.951 32.798 31.823 0.040 0.000 1.009 179 V HN 0.766 nan 8.190 nan 0.000 0.431 180 H N 6.364 125.496 119.070 0.104 0.000 2.683 180 H HA 0.525 5.099 4.556 0.029 0.000 0.339 180 H C -1.095 174.262 175.328 0.048 0.000 1.081 180 H CA -0.110 56.028 56.048 0.150 0.000 1.432 180 H CB 1.155 31.032 29.762 0.191 0.000 1.462 180 H HN 0.544 nan 8.280 nan 0.000 0.557 181 I N 5.351 125.543 120.570 -0.630 0.000 2.503 181 I HA 0.064 4.250 4.170 0.027 0.000 0.282 181 I C -0.332 175.427 176.117 -0.596 0.000 1.059 181 I CA -0.471 60.547 61.300 -0.469 0.000 1.081 181 I CB 2.005 39.848 38.000 -0.262 0.000 1.210 181 I HN 0.497 nan 8.210 nan 0.000 0.450 182 Q N 5.849 125.394 119.800 -0.426 0.000 2.288 182 Q HA 0.265 4.621 4.340 0.027 0.000 0.258 182 Q C 0.853 176.771 176.000 -0.138 0.000 0.957 182 Q CA -0.172 55.495 55.803 -0.226 0.000 0.919 182 Q CB 1.585 30.330 28.738 0.012 0.000 1.185 182 Q HN 0.640 nan 8.270 nan 0.000 0.408 183 R N 2.340 122.759 120.500 -0.134 0.000 2.066 183 R HA 0.044 4.400 4.340 0.027 0.000 0.224 183 R C 0.626 176.908 176.300 -0.031 0.000 1.122 183 R CA 0.616 56.664 56.100 -0.087 0.000 0.974 183 R CB 0.080 30.323 30.300 -0.095 0.000 0.871 183 R HN 0.597 nan 8.270 nan 0.000 0.435 184 S N -0.124 115.579 115.700 0.004 0.000 2.560 184 S HA -0.011 4.475 4.470 0.027 0.000 0.284 184 S C 0.804 175.422 174.600 0.029 0.000 1.327 184 S CA -0.119 58.109 58.200 0.046 0.000 1.055 184 S CB 1.392 64.682 63.200 0.151 0.000 0.868 184 S HN 0.398 nan 8.310 nan 0.000 0.506 185 T N 4.406 118.959 114.554 -0.001 0.000 2.867 185 T HA 0.202 4.568 4.350 0.027 0.000 0.268 185 T C 1.438 176.155 174.700 0.029 0.000 1.057 185 T CA 1.040 63.143 62.100 0.005 0.000 1.136 185 T CB -1.043 67.810 68.868 -0.026 0.000 0.874 185 T HN 1.242 nan 8.240 nan 0.000 0.466 186 G N 0.919 109.705 108.800 -0.023 0.000 2.588 186 G HA2 -0.280 3.697 3.960 0.027 0.000 0.273 186 G HA3 -0.280 3.697 3.960 0.027 0.000 0.273 186 G C 0.232 174.899 174.900 -0.388 0.000 1.211 186 G CA 0.239 45.288 45.100 -0.085 0.000 0.958 186 G HN 0.474 nan 8.290 nan 0.000 0.543 187 Y N 2.411 122.707 120.300 -0.005 0.000 2.641 187 Y HA 0.509 5.076 4.550 0.029 0.000 0.248 187 Y C 1.704 177.710 175.900 0.175 0.000 1.170 187 Y CA 0.099 58.149 58.100 -0.084 0.000 1.201 187 Y CB 0.804 39.089 38.460 -0.293 0.000 1.232 187 Y HN 0.719 nan 8.280 nan 0.000 0.537 188 G N -0.231 108.726 108.800 0.261 0.000 2.372 188 G HA2 0.026 4.002 3.960 0.027 0.000 0.283 188 G HA3 0.026 4.002 3.960 0.027 0.000 0.283 188 G C -0.751 174.317 174.900 0.280 0.000 1.177 188 G CA -0.449 44.805 45.100 0.256 0.000 0.842 188 G HN 0.414 nan 8.290 nan 0.000 0.503 189 W N 3.439 124.809 121.300 0.117 0.000 1.836 189 W HA 0.537 5.215 4.660 0.030 0.000 0.449 189 W C 0.195 176.745 176.519 0.051 0.000 0.787 189 W CA -0.223 57.169 57.345 0.078 0.000 1.729 189 W CB -0.180 29.317 29.460 0.060 0.000 1.802 189 W HN 0.797 nan 8.180 nan 0.000 0.257 190 R N 1.264 121.750 120.500 -0.024 0.000 2.734 190 R HA 0.717 5.073 4.340 0.027 0.000 0.271 190 R C -0.243 175.996 176.300 -0.101 0.000 1.021 190 R CA -0.222 55.861 56.100 -0.029 0.000 0.893 190 R CB 0.337 30.664 30.300 0.045 0.000 1.244 190 R HN 0.504 nan 8.270 nan 0.000 0.464 191 R N 0.426 120.880 120.500 -0.076 0.000 2.679 191 R HA 0.721 5.077 4.340 0.027 0.000 0.268 191 R C 0.958 177.219 176.300 -0.065 0.000 1.044 191 R CA 0.303 56.352 56.100 -0.085 0.000 1.105 191 R CB -0.342 nan 30.300 nan 0.000 0.989 191 R HN 2.285 nan 8.270 nan 0.000 0.447 192 A N 0.957 123.733 122.820 -0.073 0.000 2.425 192 A HA 0.501 4.838 4.320 0.027 0.000 0.242 192 A C 0.120 177.677 177.584 -0.045 0.000 1.077 192 A CA -0.309 51.693 52.037 -0.058 0.000 0.781 192 A CB 0.388 19.349 19.000 -0.065 0.000 1.020 192 A HN 1.018 nan 8.150 nan 0.000 0.494 193 L N 2.916 124.116 121.223 -0.038 0.000 2.268 193 L HA 0.406 4.762 4.340 0.027 0.000 0.289 193 L C -0.265 176.579 176.870 -0.043 0.000 1.064 193 L CA 0.176 54.993 54.840 -0.038 0.000 0.824 193 L CB -0.174 41.863 42.059 -0.037 0.000 1.202 193 L HN 0.595 nan 8.230 nan 0.000 0.433 194 L N 4.613 125.810 121.223 -0.043 0.000 2.456 194 L HA 0.221 4.577 4.340 0.027 0.000 0.257 194 L C 1.477 178.320 176.870 -0.044 0.000 1.162 194 L CA -0.880 53.934 54.840 -0.044 0.000 0.808 194 L CB 0.489 42.521 42.059 -0.044 0.000 1.136 194 L HN 0.517 nan 8.230 nan 0.000 0.466 195 I N 0.487 121.031 120.570 -0.044 0.000 2.335 195 I HA -0.249 3.938 4.170 0.027 0.000 0.251 195 I C 2.371 178.464 176.117 -0.040 0.000 1.129 195 I CA 1.386 62.661 61.300 -0.042 0.000 1.402 195 I CB -0.818 37.158 38.000 -0.040 0.000 1.069 195 I HN 0.831 nan 8.210 nan 0.000 0.424 196 E N 1.060 121.237 120.200 -0.040 0.000 2.058 196 E HA -0.254 4.112 4.350 0.027 0.000 0.194 196 E C 1.586 178.165 176.600 -0.033 0.000 0.997 196 E CA 1.714 58.092 56.400 -0.036 0.000 0.801 196 E CB 0.147 29.825 29.700 -0.037 0.000 0.746 196 E HN 0.421 nan 8.360 nan 0.000 0.450 197 D N 0.255 120.634 120.400 -0.035 0.000 2.149 197 D HA -0.101 4.555 4.640 0.027 0.000 0.201 197 D C 2.050 178.328 176.300 -0.036 0.000 0.972 197 D CA 0.725 54.705 54.000 -0.033 0.000 0.835 197 D CB -0.148 40.632 40.800 -0.033 0.000 0.966 197 D HN 0.332 nan 8.370 nan 0.000 0.476 198 I N 0.856 121.400 120.570 -0.043 0.000 2.286 198 I HA -0.228 3.958 4.170 0.027 0.000 0.248 198 I C 2.448 178.540 176.117 -0.041 0.000 1.115 198 I CA 0.904 62.173 61.300 -0.051 0.000 1.392 198 I CB -0.120 37.842 38.000 -0.063 0.000 1.065 198 I HN -0.059 nan 8.210 nan 0.000 0.418 199 K N 0.941 121.320 120.400 -0.034 0.000 2.057 199 K HA -0.168 4.168 4.320 0.027 0.000 0.207 199 K C 2.255 178.841 176.600 -0.023 0.000 1.049 199 K CA 1.782 58.053 56.287 -0.027 0.000 0.931 199 K CB 0.025 32.511 32.500 -0.024 0.000 0.714 199 K HN 0.158 nan 8.250 nan 0.000 0.440 200 S N 1.077 116.763 115.700 -0.024 0.000 2.383 200 S HA -0.126 4.360 4.470 0.027 0.000 0.229 200 S C 1.864 176.452 174.600 -0.019 0.000 1.030 200 S CA 1.324 59.512 58.200 -0.020 0.000 1.002 200 S CB -0.232 62.956 63.200 -0.020 0.000 0.829 200 S HN 0.289 nan 8.310 nan 0.000 0.467 201 I N 0.857 121.412 120.570 -0.024 0.000 2.252 201 I HA -0.124 4.063 4.170 0.027 0.000 0.245 201 I C 2.186 178.291 176.117 -0.020 0.000 1.102 201 I CA 0.814 62.100 61.300 -0.024 0.000 1.385 201 I CB -0.471 37.509 38.000 -0.034 0.000 1.064 201 I HN 0.152 nan 8.210 nan 0.000 0.414 202 V N 0.946 120.847 119.914 -0.022 0.000 2.237 202 V HA -0.299 3.837 4.120 0.027 0.000 0.245 202 V C 2.116 178.204 176.094 -0.010 0.000 1.046 202 V CA 2.097 64.388 62.300 -0.016 0.000 1.007 202 V CB -0.696 31.117 31.823 -0.017 0.000 0.638 202 V HN 0.385 nan 8.190 nan 0.000 0.445 203 D N -0.692 119.702 120.400 -0.011 0.000 2.158 203 D HA -0.209 4.447 4.640 0.027 0.000 0.197 203 D C 2.147 178.443 176.300 -0.007 0.000 0.995 203 D CA 1.751 55.746 54.000 -0.008 0.000 0.846 203 D CB -0.659 40.135 40.800 -0.009 0.000 0.941 203 D HN 0.546 nan 8.370 nan 0.000 0.456 204 C N 0.722 120.017 119.300 -0.009 0.000 2.473 204 C HA -0.118 4.358 4.460 0.027 0.000 0.279 204 C C 2.981 177.967 174.990 -0.007 0.000 1.250 204 C CA 1.485 60.498 59.018 -0.008 0.000 1.713 204 C CB -0.973 26.761 27.740 -0.010 0.000 2.066 204 C HN 0.287 nan 8.230 nan 0.000 0.474 205 V N -0.319 119.591 119.914 -0.007 0.000 2.515 205 V HA -0.057 4.079 4.120 0.027 0.000 0.250 205 V C 2.413 178.506 176.094 -0.002 0.000 1.058 205 V CA 2.431 64.728 62.300 -0.004 0.000 1.064 205 V CB -1.006 30.815 31.823 -0.003 0.000 0.675 205 V HN 0.463 nan 8.190 nan 0.000 0.461 206 K N 1.326 121.725 120.400 -0.001 0.000 2.155 206 K HA -0.034 4.302 4.320 0.027 0.000 0.203 206 K C 2.088 178.688 176.600 0.000 0.000 1.052 206 K CA 1.389 57.677 56.287 0.001 0.000 0.948 206 K CB -0.597 31.904 32.500 0.002 0.000 0.728 206 K HN 0.595 nan 8.250 nan 0.000 0.448 207 N N 0.485 119.184 118.700 -0.001 0.000 2.188 207 N HA -0.074 4.682 4.740 0.027 0.000 0.184 207 N C 1.433 176.942 175.510 -0.002 0.000 1.018 207 N CA 1.300 54.349 53.050 -0.002 0.000 0.858 207 N CB 0.005 38.491 38.487 -0.003 0.000 0.989 207 N HN 0.190 nan 8.380 nan 0.000 0.426 208 I N -0.975 119.594 120.570 -0.002 0.000 2.233 208 I HA -0.080 4.106 4.170 0.027 0.000 0.243 208 I C 0.755 176.871 176.117 -0.002 0.000 1.093 208 I CA 0.638 61.936 61.300 -0.003 0.000 1.380 208 I CB 0.082 38.080 38.000 -0.004 0.000 1.067 208 I HN 0.066 nan 8.210 nan 0.000 0.413 209 R N 0.147 120.647 120.500 -0.001 0.000 2.912 209 R HA 0.234 4.590 4.340 0.027 0.000 0.278 209 R C 0.672 176.974 176.300 0.003 0.000 1.533 209 R CA 0.057 56.157 56.100 0.001 0.000 1.061 209 R CB 0.824 31.124 30.300 -0.000 0.000 1.313 209 R HN -0.077 nan 8.270 nan 0.000 0.443 210 K N 1.684 122.086 120.400 0.004 0.000 2.281 210 K HA -0.186 4.151 4.320 0.027 0.000 0.203 210 K C 1.173 177.778 176.600 0.008 0.000 1.046 210 K CA 1.984 58.274 56.287 0.006 0.000 0.938 210 K CB -0.459 32.045 32.500 0.006 0.000 0.737 210 K HN 0.658 nan 8.250 nan 0.000 0.458 211 D N -0.231 120.174 120.400 0.007 0.000 2.263 211 D HA -0.020 4.636 4.640 0.027 0.000 0.208 211 D C 0.346 176.652 176.300 0.010 0.000 0.971 211 D CA 0.076 54.081 54.000 0.008 0.000 0.867 211 D CB -0.283 40.521 40.800 0.006 0.000 0.929 211 D HN 0.603 nan 8.370 nan 0.000 0.492 212 I N 1.545 122.121 120.570 0.010 0.000 2.598 212 I HA -0.017 4.169 4.170 0.027 0.000 0.284 212 I C 0.491 176.621 176.117 0.021 0.000 1.140 212 I CA -0.117 61.191 61.300 0.013 0.000 1.420 212 I CB 0.843 38.849 38.000 0.010 0.000 1.387 212 I HN -0.091 nan 8.210 nan 0.000 0.553 213 I N 6.337 126.923 120.570 0.028 0.000 2.322 213 I HA 0.080 4.266 4.170 0.027 0.000 0.292 213 I C -0.112 176.046 176.117 0.069 0.000 1.060 213 I CA -0.196 61.130 61.300 0.043 0.000 1.309 213 I CB 0.482 38.504 38.000 0.037 0.000 1.415 213 I HN 0.595 nan 8.210 nan 0.000 0.492 214 C N 7.349 126.687 119.300 0.063 0.000 2.383 214 C HA 0.197 4.673 4.460 0.027 0.000 0.350 214 C C 0.186 175.239 174.990 0.106 0.000 1.173 214 C CA -0.474 58.581 59.018 0.061 0.000 1.645 214 C CB -1.549 26.201 27.740 0.017 0.000 2.221 214 C HN 0.478 nan 8.230 nan 0.000 0.528 215 F N 4.068 123.998 119.950 -0.034 0.000 2.420 215 F HA 0.655 5.199 4.527 0.029 0.000 0.342 215 F C -0.363 175.376 175.800 -0.102 0.000 1.113 215 F CA -0.682 57.290 58.000 -0.046 0.000 1.059 215 F CB 0.941 39.941 39.000 -0.001 0.000 1.128 215 F HN 0.299 nan 8.300 nan 0.000 0.475 216 V N 5.539 124.936 119.914 -0.861 0.000 2.409 216 V HA 0.162 4.298 4.120 0.027 0.000 0.290 216 V C -0.803 174.717 176.094 -0.956 0.000 1.017 216 V CA -0.946 60.892 62.300 -0.770 0.000 0.841 216 V CB 1.356 32.938 31.823 -0.402 0.000 1.003 216 V HN 0.665 nan 8.190 nan 0.000 0.426 217 D N 4.002 123.900 120.400 -0.837 0.000 2.346 217 D HA -0.008 4.649 4.640 0.027 0.000 0.267 217 D C 0.835 176.919 176.300 -0.360 0.000 1.320 217 D CA 0.384 54.067 54.000 -0.528 0.000 0.951 217 D CB 0.422 41.078 40.800 -0.240 0.000 1.079 217 D HN 0.483 nan 8.370 nan 0.000 0.509 218 N N 2.881 121.376 118.700 -0.342 0.000 2.362 218 N HA -0.011 4.745 4.740 0.027 0.000 0.204 218 N C -0.655 174.782 175.510 -0.123 0.000 1.166 218 N CA -0.361 52.568 53.050 -0.202 0.000 0.831 218 N CB -0.360 38.025 38.487 -0.169 0.000 1.008 218 N HN 0.337 nan 8.380 nan 0.000 0.472 219 C N 0.889 120.074 119.300 -0.192 0.000 2.596 219 C HA -0.029 4.447 4.460 0.027 0.000 0.414 219 C C 0.800 175.731 174.990 -0.099 0.000 1.396 219 C CA 0.150 59.021 59.018 -0.245 0.000 1.698 219 C CB -1.789 25.702 27.740 -0.415 0.000 2.572 219 C HN 0.711 nan 8.230 nan 0.000 0.604 220 Y N 0.097 120.397 120.300 -0.000 0.000 4.784 220 Y HA -0.269 4.295 4.550 0.024 0.000 0.278 220 Y C 1.894 177.801 175.900 0.011 0.000 0.980 220 Y CA 1.495 59.603 58.100 0.013 0.000 1.845 220 Y CB -1.965 36.489 38.460 -0.010 0.000 1.177 220 Y HN 0.825 nan 8.280 nan 0.000 0.460 221 G N -0.241 108.631 108.800 0.120 0.000 3.042 221 G HA2 0.228 4.205 3.960 0.027 0.000 0.212 221 G HA3 0.228 4.205 3.960 0.027 0.000 0.212 221 G C 0.098 175.013 174.900 0.024 0.000 1.166 221 G CA -0.031 45.103 45.100 0.057 0.000 0.767 221 G HN 0.315 nan 8.290 nan 0.000 0.546 222 E N 0.587 120.807 120.200 0.033 0.000 2.324 222 E HA 0.413 4.779 4.350 0.027 0.000 0.271 222 E C -0.071 176.489 176.600 -0.067 0.000 1.028 222 E CA -0.230 56.085 56.400 -0.142 0.000 0.890 222 E CB 0.156 29.804 29.700 -0.087 0.000 1.004 222 E HN 0.237 nan 8.360 nan 0.000 0.431 226 T N -1.640 112.879 114.554 -0.059 0.000 2.777 226 T HA 0.206 4.572 4.350 0.027 0.000 0.266 226 T C 1.093 175.766 174.700 -0.045 0.000 1.040 226 T CA 1.694 63.725 62.100 -0.114 0.000 1.141 226 T CB -0.416 68.148 68.868 -0.507 0.000 0.868 226 T HN 0.545 nan 8.240 nan 0.000 0.444 227 K N 1.400 121.759 120.400 -0.069 0.000 2.110 227 K HA 0.585 4.921 4.320 0.027 0.000 0.263 227 K C -0.093 176.508 176.600 0.001 0.000 0.975 227 K CA -0.815 55.460 56.287 -0.020 0.000 0.895 227 K CB 0.516 32.991 32.500 -0.042 0.000 1.060 227 K HN 0.388 nan 8.250 nan 0.000 0.448 228 E N 1.161 121.382 120.200 0.036 0.000 2.264 228 E HA 0.327 4.693 4.350 0.027 0.000 0.260 228 E C -1.818 174.806 176.600 0.040 0.000 0.961 228 E CA -2.167 54.270 56.400 0.061 0.000 0.834 228 E CB 1.555 31.374 29.700 0.199 0.000 1.230 228 E HN 0.325 nan 8.360 nan 0.000 0.412 229 P HA -0.168 nan 4.420 nan 0.000 0.217 229 P C 1.243 178.534 177.300 -0.015 0.000 1.148 229 P CA 2.049 65.129 63.100 -0.034 0.000 0.828 229 P CB -0.000 31.644 31.700 -0.094 0.000 0.783 230 T N -4.009 110.555 114.554 0.018 0.000 2.915 230 T HA -0.125 4.241 4.350 0.027 0.000 0.269 230 T C 1.356 176.085 174.700 0.049 0.000 1.071 230 T CA 1.198 63.321 62.100 0.038 0.000 1.132 230 T CB -0.890 68.028 68.868 0.083 0.000 0.878 230 T HN 0.064 nan 8.240 nan 0.000 0.479 231 D N 1.614 122.047 120.400 0.055 0.000 2.312 231 D HA 0.004 4.660 4.640 0.027 0.000 0.211 231 D C 1.775 178.086 176.300 0.019 0.000 0.964 231 D CA 0.883 54.908 54.000 0.042 0.000 0.877 231 D CB 0.168 40.995 40.800 0.044 0.000 0.924 231 D HN 0.590 nan 8.370 nan 0.000 0.515 232 V N -3.411 116.507 119.914 0.007 0.000 3.177 232 V HA 0.621 4.758 4.120 0.027 0.000 0.342 232 V C 1.152 177.243 176.094 -0.006 0.000 1.379 232 V CA 0.178 62.475 62.300 -0.005 0.000 1.191 232 V CB 0.153 31.966 31.823 -0.017 0.000 1.167 232 V HN 0.142 nan 8.190 nan 0.000 0.471 233 G N -0.267 108.535 108.800 0.003 0.000 2.148 233 G HA2 -0.007 3.969 3.960 0.027 0.000 0.203 233 G HA3 -0.007 3.969 3.960 0.027 0.000 0.203 233 G C 0.326 175.227 174.900 0.001 0.000 0.993 233 G CA -0.021 45.081 45.100 0.004 0.000 0.661 233 G HN 1.672 nan 8.290 nan 0.000 0.518 234 A N 0.347 123.164 122.820 -0.006 0.000 2.451 234 A HA 0.556 4.892 4.320 0.027 0.000 0.266 234 A C 1.150 178.740 177.584 0.010 0.000 1.119 234 A CA 0.758 52.788 52.037 -0.013 0.000 0.786 234 A CB 0.276 19.247 19.000 -0.049 0.000 1.061 234 A HN 0.160 nan 8.150 nan 0.000 0.503 235 D N 0.512 120.929 120.400 0.028 0.000 2.224 235 D HA 0.118 4.774 4.640 0.027 0.000 0.205 235 D C 0.129 176.465 176.300 0.060 0.000 0.965 235 D CA 1.329 55.355 54.000 0.044 0.000 0.852 235 D CB -0.020 40.809 40.800 0.048 0.000 0.947 235 D HN 0.393 nan 8.370 nan 0.000 0.494 236 L N -0.156 121.119 121.223 0.087 0.000 2.556 236 L HA 0.426 4.782 4.340 0.027 0.000 0.257 236 L C -1.736 175.199 176.870 0.108 0.000 0.955 236 L CA -0.940 53.982 54.840 0.136 0.000 0.850 236 L CB 1.875 44.065 42.059 0.218 0.000 1.398 236 L HN -0.003 nan 8.230 nan 0.000 0.412 237 I N 0.720 121.300 120.570 0.016 0.000 3.095 237 I HA 1.044 5.230 4.170 0.027 0.000 0.310 237 I C -1.192 174.829 176.117 -0.159 0.000 1.196 237 I CA -0.722 60.452 61.300 -0.210 0.000 0.985 237 I CB 2.254 40.076 38.000 -0.297 0.000 1.250 237 I HN 0.839 nan 8.210 nan 0.000 0.446 238 A N 1.829 124.431 122.820 -0.365 0.000 2.549 238 A HA 0.991 5.327 4.320 0.027 0.000 0.297 238 A C -0.611 176.521 177.584 -0.753 0.000 1.061 238 A CA -0.055 51.679 52.037 -0.505 0.000 0.690 238 A CB 1.558 20.491 19.000 -0.112 0.000 1.287 238 A HN 1.454 nan 8.150 nan 0.000 0.402 239 G N -0.708 107.373 108.800 -1.198 0.000 2.663 239 G HA2 0.624 4.600 3.960 0.027 0.000 0.299 239 G HA3 0.624 4.600 3.960 0.027 0.000 0.299 239 G C -1.073 173.506 174.900 -0.535 0.000 1.372 239 G CA 0.293 44.906 45.100 -0.811 0.000 0.781 239 G HN 1.435 nan 8.290 nan 0.000 0.491 240 S N -0.957 114.632 115.700 -0.184 0.000 2.454 240 S HA 0.461 4.948 4.470 0.027 0.000 0.306 240 S C 1.150 175.826 174.600 0.127 0.000 1.100 240 S CA -0.764 57.404 58.200 -0.053 0.000 1.087 240 S CB 1.116 64.258 63.200 -0.097 0.000 1.019 240 S HN 0.463 nan 8.310 nan 0.000 0.480 241 L N 4.726 126.050 121.223 0.169 0.000 2.376 241 L HA 0.159 4.515 4.340 0.027 0.000 0.219 241 L C 1.121 178.088 176.870 0.161 0.000 1.133 241 L CA 0.459 55.429 54.840 0.217 0.000 0.816 241 L CB -0.521 41.667 42.059 0.215 0.000 0.933 241 L HN 0.687 nan 8.230 nan 0.000 0.449 245 I N 1.469 122.199 120.570 0.267 0.000 2.916 245 I HA 0.015 4.201 4.170 0.027 0.000 0.267 245 I C 1.347 177.617 176.117 0.256 0.000 1.263 245 I CA 1.291 62.771 61.300 0.301 0.000 1.471 245 I CB 0.004 38.137 38.000 0.221 0.000 1.089 245 I HN 0.341 nan 8.210 nan 0.000 0.468 246 G N -0.482 108.451 108.800 0.222 0.000 3.042 246 G HA2 0.124 4.100 3.960 0.027 0.000 0.212 246 G HA3 0.124 4.100 3.960 0.027 0.000 0.212 246 G C 1.257 176.249 174.900 0.154 0.000 1.166 246 G CA 0.328 45.545 45.100 0.196 0.000 0.767 246 G HN 0.531 nan 8.290 nan 0.000 0.546 247 G N -0.163 108.718 108.800 0.136 0.000 2.296 247 G HA2 0.127 4.103 3.960 0.027 0.000 0.282 247 G HA3 0.127 4.103 3.960 0.027 0.000 0.282 247 G C 1.334 176.294 174.900 0.099 0.000 1.014 247 G CA 1.051 46.211 45.100 0.100 0.000 0.812 247 G HN 1.781 nan 8.290 nan 0.000 0.508 248 G N -1.640 107.230 108.800 0.116 0.000 2.168 248 G HA2 -0.342 3.634 3.960 0.027 0.000 0.263 248 G HA3 -0.342 3.634 3.960 0.027 0.000 0.263 248 G C 1.089 176.041 174.900 0.086 0.000 0.977 248 G CA 1.054 46.222 45.100 0.113 0.000 0.659 248 G HN 1.098 nan 8.290 nan 0.000 0.533 249 I N 0.332 120.953 120.570 0.085 0.000 3.565 249 I HA 0.325 4.511 4.170 0.027 0.000 0.287 249 I C 1.961 178.129 176.117 0.086 0.000 1.193 249 I CA 0.399 61.738 61.300 0.065 0.000 1.402 249 I CB -0.138 37.900 38.000 0.064 0.000 1.284 249 I HN 0.306 nan 8.210 nan 0.000 0.454 250 A N 3.703 126.591 122.820 0.115 0.000 2.561 250 A HA 0.047 4.383 4.320 0.027 0.000 0.251 250 A C -1.354 176.291 177.584 0.103 0.000 1.062 250 A CA -0.629 51.481 52.037 0.122 0.000 0.761 250 A CB -0.487 18.605 19.000 0.153 0.000 0.986 250 A HN 0.156 nan 8.150 nan 0.000 0.510 251 P HA -0.002 nan 4.420 nan 0.000 0.218 251 P C 0.684 178.021 177.300 0.062 0.000 1.152 251 P CA 1.571 64.711 63.100 0.066 0.000 0.826 251 P CB 0.286 32.012 31.700 0.043 0.000 0.790 252 T N -3.419 111.176 114.554 0.068 0.000 2.661 252 T HA 0.550 4.916 4.350 0.027 0.000 0.305 252 T C -0.942 173.822 174.700 0.108 0.000 1.441 252 T CA 0.315 62.458 62.100 0.072 0.000 0.999 252 T CB 1.011 69.896 68.868 0.028 0.000 1.650 252 T HN 0.360 nan 8.240 nan 0.000 0.489 253 G N -0.668 108.217 108.800 0.142 0.000 2.409 253 G HA2 0.480 4.457 3.960 0.027 0.000 0.421 253 G HA3 0.480 4.457 3.960 0.027 0.000 0.421 253 G C -0.140 174.893 174.900 0.222 0.000 1.259 253 G CA -0.059 45.174 45.100 0.222 0.000 1.011 253 G HN 1.934 nan 8.290 nan 0.000 0.497 254 G N -1.698 107.249 108.800 0.246 0.000 2.601 254 G HA2 0.905 4.881 3.960 0.027 0.000 0.291 254 G HA3 0.905 4.881 3.960 0.027 0.000 0.291 254 G C -1.114 173.743 174.900 -0.072 0.000 1.456 254 G CA 0.461 45.535 45.100 -0.044 0.000 0.804 254 G HN 2.130 nan 8.290 nan 0.000 0.499 255 Y N -1.175 118.977 120.300 -0.247 0.000 2.602 255 Y HA 0.895 5.474 4.550 0.048 0.000 0.342 255 Y C -1.274 174.479 175.900 -0.244 0.000 1.029 255 Y CA -1.782 56.202 58.100 -0.194 0.000 1.080 255 Y CB 2.055 40.503 38.460 -0.020 0.000 1.284 255 Y HN 0.509 nan 8.280 nan 0.000 0.485 256 L N 2.444 123.673 121.223 0.010 0.000 2.493 256 L HA 0.848 5.205 4.340 0.027 0.000 0.265 256 L C -1.133 175.796 176.870 0.098 0.000 0.954 256 L CA -1.065 53.749 54.840 -0.044 0.000 0.844 256 L CB 2.368 44.377 42.059 -0.083 0.000 1.302 256 L HN 1.003 nan 8.230 nan 0.000 0.405 257 A N 2.147 124.997 122.820 0.049 0.000 2.393 257 A HA 1.016 5.352 4.320 0.027 0.000 0.306 257 A C -0.240 177.354 177.584 0.018 0.000 1.050 257 A CA 0.152 52.217 52.037 0.047 0.000 0.724 257 A CB 1.886 20.861 19.000 -0.042 0.000 1.248 257 A HN 0.897 nan 8.150 nan 0.000 0.424 258 G N -0.139 108.693 108.800 0.053 0.000 2.336 258 G HA2 0.574 4.550 3.960 0.027 0.000 0.286 258 G HA3 0.574 4.550 3.960 0.027 0.000 0.286 258 G C -0.133 174.798 174.900 0.051 0.000 1.269 258 G CA 0.296 45.425 45.100 0.049 0.000 0.873 258 G HN 1.690 nan 8.290 nan 0.000 0.494 259 T N -0.954 113.626 114.554 0.044 0.000 2.900 259 T HA 0.276 4.642 4.350 0.027 0.000 0.307 259 T C 1.377 176.097 174.700 0.033 0.000 1.065 259 T CA 0.822 62.945 62.100 0.039 0.000 1.105 259 T CB 1.589 70.478 68.868 0.034 0.000 0.979 259 T HN 0.823 nan 8.240 nan 0.000 0.544 260 K N 0.568 120.987 120.400 0.032 0.000 2.103 260 K HA -0.205 4.131 4.320 0.027 0.000 0.207 260 K C 1.768 178.384 176.600 0.026 0.000 1.048 260 K CA 1.807 58.110 56.287 0.026 0.000 0.930 260 K CB -0.295 32.221 32.500 0.027 0.000 0.716 260 K HN 0.774 nan 8.250 nan 0.000 0.444 261 D N 0.051 120.470 120.400 0.031 0.000 2.144 261 D HA -0.123 4.533 4.640 0.027 0.000 0.200 261 D C 1.661 177.981 176.300 0.033 0.000 0.978 261 D CA 0.993 55.015 54.000 0.037 0.000 0.833 261 D CB -0.205 40.615 40.800 0.033 0.000 0.961 261 D HN 0.287 nan 8.370 nan 0.000 0.470 262 C N 0.331 119.645 119.300 0.023 0.000 2.476 262 C HA 0.001 4.477 4.460 0.027 0.000 0.278 262 C C 2.696 177.685 174.990 -0.001 0.000 1.274 262 C CA -0.086 58.939 59.018 0.012 0.000 1.713 262 C CB -0.798 26.954 27.740 0.020 0.000 2.039 262 C HN 0.399 nan 8.230 nan 0.000 0.484 263 I N 1.179 121.750 120.570 0.001 0.000 2.286 263 I HA -0.142 4.044 4.170 0.027 0.000 0.248 263 I C 2.443 178.522 176.117 -0.063 0.000 1.115 263 I CA 1.634 62.924 61.300 -0.016 0.000 1.392 263 I CB -1.476 36.525 38.000 0.001 0.000 1.065 263 I HN 0.523 nan 8.210 nan 0.000 0.418 264 E N 0.862 121.025 120.200 -0.062 0.000 2.047 264 E HA -0.209 4.157 4.350 0.027 0.000 0.191 264 E C 2.169 178.674 176.600 -0.158 0.000 0.987 264 E CA 1.056 57.365 56.400 -0.151 0.000 0.799 264 E CB -0.047 29.641 29.700 -0.021 0.000 0.752 264 E HN 0.429 nan 8.360 nan 0.000 0.449 265 K N 0.117 120.550 120.400 0.055 0.000 2.103 265 K HA -0.123 4.213 4.320 0.027 0.000 0.207 265 K C 2.220 178.869 176.600 0.080 0.000 1.048 265 K CA 1.643 58.027 56.287 0.162 0.000 0.930 265 K CB -0.114 32.442 32.500 0.094 0.000 0.716 265 K HN 0.086 nan 8.250 nan 0.000 0.444 266 T N 0.566 115.114 114.554 -0.010 0.000 2.777 266 T HA -0.124 4.243 4.350 0.027 0.000 0.266 266 T C 2.087 176.765 174.700 -0.037 0.000 1.040 266 T CA 1.575 63.664 62.100 -0.018 0.000 1.141 266 T CB -0.226 68.624 68.868 -0.030 0.000 0.868 266 T HN 0.363 nan 8.240 nan 0.000 0.444 267 S N 1.036 116.652 115.700 -0.140 0.000 2.419 267 S HA -0.146 4.340 4.470 0.027 0.000 0.233 267 S C 1.757 176.231 174.600 -0.210 0.000 1.016 267 S CA 0.870 58.940 58.200 -0.216 0.000 0.974 267 S CB -0.869 62.130 63.200 -0.335 0.000 0.786 267 S HN 0.521 nan 8.310 nan 0.000 0.492 268 Y N 1.959 122.240 120.300 -0.031 0.000 2.373 268 Y HA 0.180 4.747 4.550 0.029 0.000 0.293 268 Y C 2.723 178.594 175.900 -0.049 0.000 1.129 268 Y CA 0.733 58.810 58.100 -0.039 0.000 1.226 268 Y CB -0.505 37.937 38.460 -0.029 0.000 1.000 268 Y HN 0.259 nan 8.280 nan 0.000 0.549 269 R N 0.612 121.161 120.500 0.081 0.000 2.062 269 R HA -0.073 4.283 4.340 0.027 0.000 0.226 269 R C 2.000 178.292 176.300 -0.014 0.000 1.125 269 R CA 1.004 57.115 56.100 0.017 0.000 0.966 269 R CB -1.093 29.226 30.300 0.032 0.000 0.861 269 R HN 0.294 nan 8.270 nan 0.000 0.433 270 L N 0.212 121.413 121.223 -0.037 0.000 2.013 270 L HA -0.128 4.228 4.340 0.027 0.000 0.212 270 L C 1.132 177.945 176.870 -0.095 0.000 1.073 270 L CA 2.275 57.050 54.840 -0.108 0.000 0.753 270 L CB -0.836 41.072 42.059 -0.252 0.000 0.890 270 L HN 0.343 nan 8.230 nan 0.000 0.432 271 T N -1.451 113.052 114.554 -0.085 0.000 2.757 271 T HA 0.520 4.886 4.350 0.027 0.000 0.179 271 T C -0.218 174.482 174.700 0.000 0.000 0.705 271 T CA 0.603 62.667 62.100 -0.059 0.000 1.952 271 T CB 0.383 69.203 68.868 -0.079 0.000 2.670 271 T HN 0.162 nan 8.240 nan 0.000 0.404 272 V N -1.488 118.461 119.914 0.058 0.000 3.204 272 V HA 0.583 4.719 4.120 0.027 0.000 0.298 272 V C -3.342 172.840 176.094 0.147 0.000 1.328 272 V CA -2.838 59.501 62.300 0.066 0.000 1.035 272 V CB 1.272 33.111 31.823 0.026 0.000 1.095 272 V HN 0.255 nan 8.190 nan 0.000 0.442 273 P HA 0.430 nan 4.420 nan 0.000 0.266 273 P C 1.018 178.261 177.300 -0.095 0.000 1.195 273 P CA 2.035 65.031 63.100 -0.173 0.000 0.768 273 P CB 0.888 32.444 31.700 -0.239 0.000 0.838 274 G N 1.955 110.671 108.800 -0.139 0.000 2.399 274 G HA2 -0.278 3.698 3.960 0.027 0.000 0.216 274 G HA3 -0.278 3.698 3.960 0.027 0.000 0.216 274 G C 0.895 175.884 174.900 0.150 0.000 1.096 274 G CA 0.276 45.379 45.100 0.004 0.000 0.650 274 G HN 0.469 nan 8.290 nan 0.000 0.512 275 I N 1.079 121.764 120.570 0.192 0.000 2.522 275 I HA 0.399 4.585 4.170 0.027 0.000 0.240 275 I C 2.342 178.548 176.117 0.148 0.000 1.078 275 I CA 1.350 62.738 61.300 0.147 0.000 1.422 275 I CB -0.630 37.418 38.000 0.080 0.000 1.188 275 I HN 1.041 nan 8.210 nan 0.000 0.442 276 G N 0.930 109.813 108.800 0.138 0.000 2.550 276 G HA2 -0.314 3.662 3.960 0.027 0.000 0.277 276 G HA3 -0.314 3.662 3.960 0.027 0.000 0.277 276 G C 0.840 175.627 174.900 -0.188 0.000 1.190 276 G CA 0.082 45.047 45.100 -0.225 0.000 0.971 276 G HN 0.530 nan 8.290 nan 0.000 0.559 277 G N -0.028 108.637 108.800 -0.224 0.000 2.985 277 G HA2 0.322 4.298 3.960 0.027 0.000 0.209 277 G HA3 0.322 4.298 3.960 0.027 0.000 0.209 277 G C 1.171 176.011 174.900 -0.100 0.000 1.165 277 G CA 1.385 46.388 45.100 -0.162 0.000 0.776 277 G HN 0.907 nan 8.290 nan 0.000 0.541 278 E N -0.752 119.416 120.200 -0.052 0.000 2.209 278 E HA -0.107 4.259 4.350 0.027 0.000 0.196 278 E C 0.148 176.740 176.600 -0.013 0.000 0.993 278 E CA 0.502 56.916 56.400 0.025 0.000 0.819 278 E CB -0.037 29.718 29.700 0.092 0.000 0.745 278 E HN 0.354 nan 8.360 nan 0.000 0.477 279 C N -0.532 118.709 119.300 -0.098 0.000 2.529 279 C HA 0.830 5.306 4.460 0.027 0.000 0.329 279 C C 0.089 174.952 174.990 -0.211 0.000 1.194 279 C CA -0.008 58.885 59.018 -0.207 0.000 1.779 279 C CB 1.185 28.833 27.740 -0.153 0.000 2.322 279 C HN 0.487 nan 8.230 nan 0.000 0.500 280 G N 2.009 110.681 108.800 -0.214 0.000 2.400 280 G HA2 0.220 4.196 3.960 0.027 0.000 0.199 280 G HA3 0.220 4.196 3.960 0.027 0.000 0.199 280 G C -0.865 173.973 174.900 -0.102 0.000 1.383 280 G CA -0.663 44.308 45.100 -0.215 0.000 1.117 280 G HN 0.745 nan 8.290 nan 0.000 0.621 281 S N 0.922 116.515 115.700 -0.178 0.000 2.565 281 S HA 0.524 5.011 4.470 0.027 0.000 0.274 281 S C 1.600 175.882 174.600 -0.530 0.000 1.309 281 S CA 0.191 58.184 58.200 -0.344 0.000 1.043 281 S CB 1.435 64.350 63.200 -0.474 0.000 0.939 281 S HN 1.363 nan 8.310 nan 0.000 0.504 282 T N -0.801 113.560 114.554 -0.321 0.000 3.144 282 T HA 0.180 4.546 4.350 0.027 0.000 0.249 282 T C 0.357 175.043 174.700 -0.022 0.000 1.089 282 T CA -0.288 61.720 62.100 -0.153 0.000 0.989 282 T CB -0.961 67.915 68.868 0.013 0.000 0.992 282 T HN 0.560 nan 8.240 nan 0.000 0.540 283 F N 1.172 121.110 119.950 -0.020 0.000 3.093 283 F HA -0.179 4.363 4.527 0.025 0.000 0.283 283 F C 1.525 177.329 175.800 0.007 0.000 0.848 283 F CA 0.662 58.650 58.000 -0.019 0.000 1.059 283 F CB -2.400 36.569 39.000 -0.052 0.000 1.191 283 F HN 0.565 nan 8.300 nan 0.000 0.514 284 G N -0.478 108.402 108.800 0.134 0.000 2.179 284 G HA2 -0.136 3.840 3.960 0.027 0.000 0.257 284 G HA3 -0.136 3.840 3.960 0.027 0.000 0.257 284 G C 0.498 175.480 174.900 0.137 0.000 1.010 284 G CA 0.723 45.898 45.100 0.124 0.000 0.736 284 G HN 1.702 nan 8.290 nan 0.000 0.513 285 V N -2.555 117.455 119.914 0.159 0.000 3.214 285 V HA 0.537 4.673 4.120 0.027 0.000 0.330 285 V C 1.847 178.036 176.094 0.158 0.000 1.403 285 V CA 0.861 63.245 62.300 0.140 0.000 1.143 285 V CB 0.467 32.365 31.823 0.125 0.000 1.098 285 V HN 0.538 nan 8.190 nan 0.000 0.463 286 V N 1.129 121.159 119.914 0.194 0.000 2.626 286 V HA -0.129 4.007 4.120 0.027 0.000 0.252 286 V C 2.683 179.016 176.094 0.397 0.000 1.067 286 V CA 2.526 64.966 62.300 0.232 0.000 1.081 286 V CB -0.279 31.703 31.823 0.264 0.000 0.686 286 V HN 0.744 nan 8.190 nan 0.000 0.468 287 R N 0.873 121.606 120.500 0.390 0.000 2.073 287 R HA -0.077 4.279 4.340 0.027 0.000 0.234 287 R C 1.603 178.041 176.300 0.230 0.000 1.134 287 R CA 1.303 57.597 56.100 0.323 0.000 0.952 287 R CB -0.332 29.886 30.300 -0.138 0.000 0.850 287 R HN 0.726 nan 8.270 nan 0.000 0.433 291 Q N 1.021 121.113 119.800 0.487 0.000 2.135 291 Q HA -0.105 4.251 4.340 0.027 0.000 0.204 291 Q C 2.135 178.289 176.000 0.257 0.000 0.981 291 Q CA 2.092 58.063 55.803 0.280 0.000 0.856 291 Q CB -0.375 28.440 28.738 0.127 0.000 0.902 291 Q HN 0.611 nan 8.270 nan 0.000 0.425 292 G N 0.913 109.858 108.800 0.242 0.000 2.402 292 G HA2 -0.255 3.721 3.960 0.027 0.000 0.216 292 G HA3 -0.255 3.721 3.960 0.027 0.000 0.216 292 G C 1.301 176.317 174.900 0.192 0.000 1.162 292 G CA 0.791 46.007 45.100 0.192 0.000 0.777 292 G HN 0.393 nan 8.290 nan 0.000 0.539 293 L N -0.365 121.020 121.223 0.271 0.000 2.046 293 L HA 0.149 4.505 4.340 0.027 0.000 0.208 293 L C 2.376 179.322 176.870 0.127 0.000 1.077 293 L CA 1.527 56.492 54.840 0.207 0.000 0.747 293 L CB -0.727 41.492 42.059 0.268 0.000 0.896 293 L HN 0.195 nan 8.230 nan 0.000 0.432 294 F N -0.607 119.387 119.950 0.073 0.000 2.234 294 F HA -0.109 4.436 4.527 0.031 0.000 0.299 294 F C 1.947 177.647 175.800 -0.166 0.000 1.087 294 F CA 1.413 59.337 58.000 -0.126 0.000 1.340 294 F CB -0.020 38.809 39.000 -0.285 0.000 1.031 294 F HN 0.053 nan 8.300 nan 0.000 0.500 295 L N -0.968 120.232 121.223 -0.039 0.000 2.446 295 L HA 0.097 4.453 4.340 0.027 0.000 0.219 295 L C 2.566 179.356 176.870 -0.133 0.000 1.116 295 L CA 0.551 55.334 54.840 -0.096 0.000 0.844 295 L CB -0.874 41.200 42.059 0.024 0.000 0.970 295 L HN 0.141 nan 8.230 nan 0.000 0.457 296 A N 1.504 124.214 122.820 -0.184 0.000 1.873 296 A HA -0.165 4.171 4.320 0.027 0.000 0.218 296 A C -0.123 177.221 177.584 -0.399 0.000 1.193 296 A CA 1.849 53.761 52.037 -0.209 0.000 0.629 296 A CB -1.785 17.136 19.000 -0.132 0.000 0.826 296 A HN 0.247 nan 8.150 nan 0.000 0.447 297 P HA -0.180 nan 4.420 nan 0.000 0.216 297 P C 1.344 178.507 177.300 -0.228 0.000 1.150 297 P CA 1.841 64.571 63.100 -0.617 0.000 0.843 297 P CB -0.143 31.156 31.700 -0.668 0.000 0.787 298 H N -0.833 118.068 119.070 -0.283 0.000 2.317 298 H HA -0.013 4.556 4.556 0.022 0.000 0.304 298 H C 1.878 177.148 175.328 -0.097 0.000 1.067 298 H CA 1.261 57.205 56.048 -0.173 0.000 1.352 298 H CB -0.625 29.031 29.762 -0.177 0.000 1.398 298 H HN -0.163 nan 8.280 nan 0.000 0.510 299 I N 0.821 121.386 120.570 -0.008 0.000 2.286 299 I HA -0.175 4.011 4.170 0.027 0.000 0.248 299 I C 1.146 177.254 176.117 -0.015 0.000 1.115 299 I CA 0.649 61.948 61.300 -0.001 0.000 1.392 299 I CB -1.244 36.796 38.000 0.067 0.000 1.065 299 I HN 0.180 nan 8.210 nan 0.000 0.418 303 A N 1.675 124.515 122.820 0.034 0.000 1.873 303 A HA -0.064 4.272 4.320 0.027 0.000 0.215 303 A C 2.207 179.814 177.584 0.038 0.000 1.186 303 A CA 1.605 53.681 52.037 0.065 0.000 0.616 303 A CB -0.457 18.589 19.000 0.078 0.000 0.823 303 A HN 0.129 nan 8.150 nan 0.000 0.442 304 L N -0.017 121.195 121.223 -0.020 0.000 2.042 304 L HA -0.153 4.203 4.340 0.027 0.000 0.210 304 L C 2.238 179.048 176.870 -0.099 0.000 1.076 304 L CA 2.210 57.016 54.840 -0.057 0.000 0.749 304 L CB -0.483 41.522 42.059 -0.090 0.000 0.893 304 L HN 0.345 nan 8.230 nan 0.000 0.432 305 K N -0.917 119.344 120.400 -0.231 0.000 2.103 305 K HA -0.112 4.224 4.320 0.027 0.000 0.207 305 K C 1.977 178.704 176.600 0.211 0.000 1.048 305 K CA 1.190 57.193 56.287 -0.474 0.000 0.930 305 K CB -0.665 31.188 32.500 -1.078 0.000 0.716 305 K HN 0.552 nan 8.250 nan 0.000 0.444 306 G N 0.859 109.887 108.800 0.381 0.000 2.422 306 G HA2 -0.238 3.739 3.960 0.027 0.000 0.218 306 G HA3 -0.238 3.739 3.960 0.027 0.000 0.218 306 G C 1.564 176.602 174.900 0.230 0.000 1.140 306 G CA 0.888 46.210 45.100 0.370 0.000 0.775 306 G HN 0.352 nan 8.290 nan 0.000 0.545 307 A N 0.737 123.643 122.820 0.143 0.000 1.898 307 A HA 0.123 4.459 4.320 0.027 0.000 0.216 307 A C 2.375 180.034 177.584 0.125 0.000 1.181 307 A CA 1.065 53.158 52.037 0.095 0.000 0.620 307 A CB -0.303 18.716 19.000 0.032 0.000 0.819 307 A HN 0.354 nan 8.150 nan 0.000 0.442 308 I N -0.705 119.959 120.570 0.156 0.000 2.179 308 I HA -0.227 3.959 4.170 0.027 0.000 0.242 308 I C 2.437 178.728 176.117 0.291 0.000 1.088 308 I CA 1.244 62.680 61.300 0.227 0.000 1.357 308 I CB -0.274 37.895 38.000 0.283 0.000 1.051 308 I HN 0.398 nan 8.210 nan 0.000 0.409 309 L N 0.472 121.928 121.223 0.388 0.000 2.046 309 L HA -0.239 4.117 4.340 0.027 0.000 0.208 309 L C 2.561 179.568 176.870 0.227 0.000 1.077 309 L CA 1.735 56.788 54.840 0.354 0.000 0.747 309 L CB -0.820 41.572 42.059 0.556 0.000 0.896 309 L HN 0.386 nan 8.230 nan 0.000 0.432 310 C N -0.539 118.883 119.300 0.202 0.000 2.432 310 C HA -0.108 4.369 4.460 0.027 0.000 0.277 310 C C 3.197 178.249 174.990 0.104 0.000 1.249 310 C CA 1.351 60.459 59.018 0.151 0.000 1.725 310 C CB -1.332 26.492 27.740 0.139 0.000 2.028 310 C HN 0.769 nan 8.230 nan 0.000 0.477 311 S N 0.068 115.825 115.700 0.095 0.000 2.383 311 S HA -0.228 4.258 4.470 0.027 0.000 0.229 311 S C 2.011 176.661 174.600 0.084 0.000 1.030 311 S CA 2.036 60.279 58.200 0.071 0.000 1.002 311 S CB -0.520 62.732 63.200 0.086 0.000 0.829 311 S HN 0.620 nan 8.310 nan 0.000 0.467 312 R N 0.535 121.084 120.500 0.083 0.000 2.066 312 R HA 0.317 4.673 4.340 0.027 0.000 0.224 312 R C 1.023 177.313 176.300 -0.016 0.000 1.122 312 R CA 0.183 56.266 56.100 -0.028 0.000 0.974 312 R CB -0.702 29.496 30.300 -0.170 0.000 0.871 312 R HN 0.606 nan 8.270 nan 0.000 0.435 316 L N 1.468 122.704 121.223 0.022 0.000 2.201 316 L HA 0.084 4.441 4.340 0.027 0.000 0.212 316 L C 2.394 179.273 176.870 0.015 0.000 1.105 316 L CA 1.289 56.130 54.840 0.002 0.000 0.775 316 L CB -0.249 41.801 42.059 -0.015 0.000 0.913 316 L HN 0.248 nan 8.230 nan 0.000 0.440 317 A N -0.338 122.527 122.820 0.074 0.000 2.239 317 A HA 0.218 4.554 4.320 0.027 0.000 0.209 317 A C 1.776 179.261 177.584 -0.166 0.000 1.171 317 A CA 0.920 53.008 52.037 0.085 0.000 0.768 317 A CB -0.454 18.746 19.000 0.334 0.000 0.790 317 A HN 0.542 nan 8.150 nan 0.000 0.478 318 G N -2.557 106.133 108.800 -0.184 0.000 2.159 318 G HA2 -0.199 3.777 3.960 0.027 0.000 0.227 318 G HA3 -0.199 3.777 3.960 0.027 0.000 0.227 318 G C -0.110 174.526 174.900 -0.439 0.000 0.986 318 G CA -0.000 44.901 45.100 -0.331 0.000 0.651 318 G HN 0.336 nan 8.290 nan 0.000 0.523 319 F N 1.524 121.447 119.950 -0.045 0.000 2.422 319 F HA 0.591 5.134 4.527 0.027 0.000 0.333 319 F C 0.853 176.611 175.800 -0.069 0.000 1.095 319 F CA -0.966 56.972 58.000 -0.103 0.000 1.038 319 F CB 1.003 39.856 39.000 -0.246 0.000 1.156 319 F HN 0.032 nan 8.300 nan 0.000 0.483 320 E N 1.641 121.927 120.200 0.143 0.000 2.354 320 E HA 0.455 4.821 4.350 0.027 0.000 0.269 320 E C -0.492 176.262 176.600 0.257 0.000 1.036 320 E CA -0.454 56.061 56.400 0.191 0.000 0.876 320 E CB 1.382 31.202 29.700 0.200 0.000 1.009 320 E HN 0.476 nan 8.360 nan 0.000 0.416 324 K N -0.368 119.963 120.400 -0.117 0.000 2.120 324 K HA 0.397 4.733 4.320 0.027 0.000 0.245 324 K C 0.913 177.508 176.600 -0.008 0.000 1.024 324 K CA 0.497 56.764 56.287 -0.034 0.000 0.906 324 K CB -0.405 32.064 32.500 -0.052 0.000 1.051 324 K HN 0.746 nan 8.250 nan 0.000 0.491 325 Y N 0.168 120.457 120.300 -0.019 0.000 2.293 325 Y HA -0.082 4.484 4.550 0.027 0.000 0.291 325 Y C 1.252 177.156 175.900 0.008 0.000 1.137 325 Y CA 1.579 59.685 58.100 0.009 0.000 1.202 325 Y CB 0.004 38.478 38.460 0.023 0.000 0.990 325 Y HN 0.674 nan 8.280 nan 0.000 0.537 326 D N -0.282 119.558 120.400 -0.933 0.000 2.340 326 D HA 0.051 4.707 4.640 0.027 0.000 0.217 326 D C -0.301 175.799 176.300 -0.333 0.000 1.081 326 D CA -0.167 53.390 54.000 -0.738 0.000 0.842 326 D CB -0.470 39.741 40.800 -0.981 0.000 0.934 326 D HN 0.559 nan 8.370 nan 0.000 0.511 327 E N 0.235 120.295 120.200 -0.234 0.000 2.283 327 E HA 0.186 4.552 4.350 0.027 0.000 0.271 327 E C -0.454 176.078 176.600 -0.113 0.000 1.031 327 E CA -0.786 55.523 56.400 -0.151 0.000 0.868 327 E CB 1.489 31.110 29.700 -0.133 0.000 1.094 327 E HN -0.148 nan 8.360 nan 0.000 0.401 328 K N 2.590 122.934 120.400 -0.094 0.000 2.379 328 K HA 0.136 4.473 4.320 0.027 0.000 0.284 328 K C -0.477 176.080 176.600 -0.071 0.000 1.044 328 K CA 0.019 56.261 56.287 -0.076 0.000 0.974 328 K CB 0.222 32.682 32.500 -0.067 0.000 0.962 328 K HN 0.418 nan 8.250 nan 0.000 0.474 329 R N 2.119 122.580 120.500 -0.063 0.000 2.598 329 R HA 0.509 4.865 4.340 0.027 0.000 0.279 329 R C 1.204 177.476 176.300 -0.047 0.000 0.984 329 R CA 0.279 56.343 56.100 -0.060 0.000 0.999 329 R CB 1.580 31.846 30.300 -0.058 0.000 1.114 329 R HN 0.814 nan 8.270 nan 0.000 0.493 330 S N 0.892 116.565 115.700 -0.045 0.000 2.526 330 S HA 0.085 4.571 4.470 0.027 0.000 0.220 330 S C 0.121 174.716 174.600 -0.008 0.000 1.017 330 S CA 0.276 58.459 58.200 -0.029 0.000 0.930 330 S CB 0.018 63.198 63.200 -0.034 0.000 0.856 330 S HN 0.715 nan 8.310 nan 0.000 0.497 331 D N -1.358 119.029 120.400 -0.022 0.000 2.643 331 D HA 0.283 4.939 4.640 0.027 0.000 0.283 331 D C 0.278 176.543 176.300 -0.060 0.000 1.242 331 D CA -0.556 53.438 54.000 -0.010 0.000 0.863 331 D CB -0.020 40.757 40.800 -0.038 0.000 1.382 331 D HN 0.190 nan 8.370 nan 0.000 0.444 332 I N -1.748 118.770 120.570 -0.087 0.000 3.793 332 I HA 0.339 4.525 4.170 0.027 0.000 0.315 332 I C -0.192 175.824 176.117 -0.168 0.000 1.275 332 I CA -0.271 60.977 61.300 -0.087 0.000 1.214 332 I CB -0.245 37.759 38.000 0.006 0.000 1.018 332 I HN 0.163 nan 8.210 nan 0.000 0.439 333 I N 2.477 122.876 120.570 -0.286 0.000 2.474 333 I HA 0.211 4.397 4.170 0.027 0.000 0.287 333 I C -0.097 175.950 176.117 -0.116 0.000 1.048 333 I CA 0.018 61.172 61.300 -0.243 0.000 1.383 333 I CB 0.987 38.787 38.000 -0.334 0.000 1.412 333 I HN 0.229 nan 8.210 nan 0.000 0.531 334 Q N 5.807 125.572 119.800 -0.059 0.000 2.310 334 Q HA 0.357 4.713 4.340 0.027 0.000 0.270 334 Q C -0.922 175.020 176.000 -0.096 0.000 1.025 334 Q CA -0.656 55.106 55.803 -0.067 0.000 0.772 334 Q CB 1.784 30.506 28.738 -0.028 0.000 1.253 334 Q HN 0.715 nan 8.270 nan 0.000 0.450 335 S N 4.065 119.650 115.700 -0.191 0.000 2.525 335 S HA 0.825 5.311 4.470 0.027 0.000 0.290 335 S C -0.196 174.243 174.600 -0.267 0.000 1.152 335 S CA -0.700 57.283 58.200 -0.361 0.000 1.072 335 S CB 0.745 63.695 63.200 -0.415 0.000 1.027 335 S HN 0.623 nan 8.310 nan 0.000 0.500 336 I N 1.725 122.107 120.570 -0.313 0.000 2.478 336 I HA 0.382 4.568 4.170 0.027 0.000 0.287 336 I C -0.291 175.567 176.117 -0.432 0.000 1.042 336 I CA -0.615 60.444 61.300 -0.402 0.000 1.067 336 I CB 2.095 39.621 38.000 -0.790 0.000 1.233 336 I HN 0.663 nan 8.210 nan 0.000 0.431 337 K N 5.294 125.569 120.400 -0.207 0.000 2.285 337 K HA 0.338 4.674 4.320 0.027 0.000 0.286 337 K C -0.267 176.204 176.600 -0.215 0.000 1.072 337 K CA -0.163 56.014 56.287 -0.185 0.000 0.913 337 K CB 0.615 32.965 32.500 -0.249 0.000 1.067 337 K HN 0.458 nan 8.250 nan 0.000 0.479 338 F N 2.347 122.323 119.950 0.043 0.000 2.582 338 F HA 0.135 4.678 4.527 0.027 0.000 0.290 338 F C 0.598 176.510 175.800 0.187 0.000 1.115 338 F CA -0.125 57.943 58.000 0.113 0.000 1.445 338 F CB -0.131 38.839 39.000 -0.049 0.000 1.126 338 F HN 0.708 nan 8.300 nan 0.000 0.574 339 N N 0.685 119.588 118.700 0.338 0.000 2.708 339 N HA -0.250 4.506 4.740 0.027 0.000 0.249 339 N C -1.219 174.425 175.510 0.224 0.000 1.097 339 N CA 0.946 54.166 53.050 0.284 0.000 0.710 339 N CB -0.823 37.758 38.487 0.157 0.000 1.032 339 N HN 0.331 nan 8.380 nan 0.000 0.551 340 D N -1.458 119.009 120.400 0.112 0.000 2.878 340 D HA 0.187 4.843 4.640 0.027 0.000 0.211 340 D C 0.274 176.234 176.300 -0.566 0.000 1.271 340 D CA -0.713 53.172 54.000 -0.191 0.000 0.845 340 D CB 1.122 41.911 40.800 -0.018 0.000 1.679 340 D HN 0.015 nan 8.370 nan 0.000 0.536 341 K N 1.936 121.786 120.400 -0.916 0.000 2.026 341 K HA -0.145 4.191 4.320 0.027 0.000 0.208 341 K C 0.637 177.021 176.600 -0.360 0.000 1.048 341 K CA 1.546 57.344 56.287 -0.815 0.000 0.929 341 K CB 0.106 32.262 32.500 -0.574 0.000 0.713 341 K HN 0.402 nan 8.250 nan 0.000 0.439 342 D N 0.706 120.955 120.400 -0.252 0.000 2.092 342 D HA -0.143 4.513 4.640 0.027 0.000 0.193 342 D C 1.761 177.949 176.300 -0.187 0.000 0.994 342 D CA 1.372 55.274 54.000 -0.162 0.000 0.828 342 D CB -0.056 40.682 40.800 -0.102 0.000 0.963 342 D HN 0.226 nan 8.370 nan 0.000 0.450 343 K N -0.129 120.151 120.400 -0.200 0.000 2.103 343 K HA -0.139 4.197 4.320 0.027 0.000 0.207 343 K C 2.005 178.155 176.600 -0.749 0.000 1.048 343 K CA 0.499 56.607 56.287 -0.298 0.000 0.930 343 K CB -0.177 32.272 32.500 -0.085 0.000 0.716 343 K HN 0.067 nan 8.250 nan 0.000 0.444 344 L N 1.154 121.962 121.223 -0.692 0.000 2.027 344 L HA -0.136 4.220 4.340 0.027 0.000 0.206 344 L C 1.912 178.599 176.870 -0.305 0.000 1.074 344 L CA 1.490 55.917 54.840 -0.688 0.000 0.745 344 L CB -0.244 41.705 42.059 -0.184 0.000 0.898 344 L HN 0.088 nan 8.230 nan 0.000 0.433 345 I N -0.132 120.324 120.570 -0.190 0.000 2.179 345 I HA -0.213 3.973 4.170 0.027 0.000 0.242 345 I C 2.483 178.550 176.117 -0.083 0.000 1.088 345 I CA 1.182 62.427 61.300 -0.091 0.000 1.357 345 I CB -1.329 36.626 38.000 -0.074 0.000 1.051 345 I HN 0.351 nan 8.210 nan 0.000 0.409 346 E N 0.262 120.396 120.200 -0.109 0.000 2.160 346 E HA -0.240 4.126 4.350 0.027 0.000 0.195 346 E C 2.101 178.663 176.600 -0.063 0.000 0.991 346 E CA 1.074 57.429 56.400 -0.075 0.000 0.810 346 E CB -0.601 29.061 29.700 -0.064 0.000 0.742 346 E HN 0.461 nan 8.360 nan 0.000 0.466 347 F N 1.041 120.837 119.950 -0.257 0.000 2.102 347 F HA -0.220 4.322 4.527 0.026 0.000 0.298 347 F C 2.372 178.107 175.800 -0.108 0.000 1.105 347 F CA 1.282 59.158 58.000 -0.206 0.000 1.239 347 F CB -0.288 38.499 39.000 -0.356 0.000 0.991 347 F HN -0.009 nan 8.300 nan 0.000 0.474 348 C N 0.810 120.125 119.300 0.025 0.000 2.440 348 C HA -0.135 4.341 4.460 0.027 0.000 0.278 348 C C 2.648 177.586 174.990 -0.088 0.000 1.295 348 C CA 1.064 60.075 59.018 -0.011 0.000 1.738 348 C CB -1.121 26.657 27.740 0.064 0.000 1.987 348 C HN 0.433 nan 8.230 nan 0.000 0.492 349 K N 0.642 120.995 120.400 -0.078 0.000 2.097 349 K HA -0.088 4.248 4.320 0.027 0.000 0.206 349 K C 2.228 178.768 176.600 -0.100 0.000 1.049 349 K CA 1.648 57.892 56.287 -0.072 0.000 0.933 349 K CB -0.472 31.997 32.500 -0.051 0.000 0.717 349 K HN 0.605 nan 8.250 nan 0.000 0.442 350 G N 1.438 110.146 108.800 -0.152 0.000 2.408 350 G HA2 -0.186 3.790 3.960 0.027 0.000 0.217 350 G HA3 -0.186 3.790 3.960 0.027 0.000 0.217 350 G C 1.428 176.199 174.900 -0.216 0.000 1.150 350 G CA 0.352 45.348 45.100 -0.173 0.000 0.776 350 G HN 0.052 nan 8.290 nan 0.000 0.542 351 I N 0.722 121.112 120.570 -0.301 0.000 2.252 351 I HA -0.138 4.048 4.170 0.027 0.000 0.245 351 I C 2.691 178.723 176.117 -0.142 0.000 1.102 351 I CA 1.252 62.396 61.300 -0.261 0.000 1.385 351 I CB -0.986 36.852 38.000 -0.269 0.000 1.064 351 I HN 0.228 nan 8.210 nan 0.000 0.414 352 Q N 0.971 120.703 119.800 -0.113 0.000 2.124 352 Q HA -0.161 4.195 4.340 0.027 0.000 0.202 352 Q C 2.132 178.090 176.000 -0.072 0.000 0.977 352 Q CA 2.270 58.022 55.803 -0.085 0.000 0.850 352 Q CB -0.377 28.311 28.738 -0.082 0.000 0.901 352 Q HN 0.412 nan 8.270 nan 0.000 0.429 353 T N -0.978 113.542 114.554 -0.057 0.000 2.788 353 T HA -0.094 4.272 4.350 0.027 0.000 0.268 353 T C 1.431 176.139 174.700 0.015 0.000 1.044 353 T CA 1.282 63.379 62.100 -0.005 0.000 1.139 353 T CB -0.562 68.316 68.868 0.017 0.000 0.867 353 T HN 0.545 nan 8.240 nan 0.000 0.454 354 G N 1.113 109.888 108.800 -0.042 0.000 2.848 354 G HA2 0.103 4.079 3.960 0.027 0.000 0.208 354 G HA3 0.103 4.079 3.960 0.027 0.000 0.208 354 G C 0.489 175.429 174.900 0.066 0.000 1.152 354 G CA -0.183 44.886 45.100 -0.052 0.000 0.789 354 G HN 0.408 nan 8.290 nan 0.000 0.531 355 S N 1.153 116.879 115.700 0.044 0.000 2.580 355 S HA 0.286 4.772 4.470 0.027 0.000 0.274 355 S C -0.970 173.619 174.600 -0.017 0.000 1.329 355 S CA -0.914 57.321 58.200 0.058 0.000 1.036 355 S CB 2.030 65.207 63.200 -0.038 0.000 0.919 355 S HN 0.108 nan 8.310 nan 0.000 0.515 356 P HA 0.091 nan 4.420 nan 0.000 0.220 356 P C -0.045 177.141 177.300 -0.190 0.000 1.152 356 P CA 0.872 63.870 63.100 -0.170 0.000 0.812 356 P CB 0.123 31.651 31.700 -0.288 0.000 0.792 357 I N 0.708 121.104 120.570 -0.289 0.000 2.525 357 I HA 0.191 4.378 4.170 0.027 0.000 0.301 357 I C 0.340 176.332 176.117 -0.207 0.000 0.992 357 I CA -0.613 60.544 61.300 -0.239 0.000 1.162 357 I CB 0.552 38.346 38.000 -0.344 0.000 1.332 357 I HN -0.058 nan 8.210 nan 0.000 0.458 358 D N 2.550 122.808 120.400 -0.237 0.000 2.708 358 D HA -0.179 4.478 4.640 0.027 0.000 0.236 358 D C 1.422 177.426 176.300 -0.494 0.000 1.146 358 D CA 1.172 54.840 54.000 -0.554 0.000 0.662 358 D CB -0.880 39.679 40.800 -0.400 0.000 1.059 358 D HN 0.656 nan 8.370 nan 0.000 0.428 359 S N -0.980 114.560 115.700 -0.266 0.000 2.368 359 S HA -0.154 4.332 4.470 0.027 0.000 0.224 359 S C 1.799 176.346 174.600 -0.088 0.000 1.029 359 S CA 1.377 59.519 58.200 -0.097 0.000 0.988 359 S CB -0.159 63.074 63.200 0.055 0.000 0.838 359 S HN 0.453 nan 8.310 nan 0.000 0.462 360 F N 1.650 121.601 119.950 0.002 0.000 2.365 360 F HA 0.264 4.808 4.527 0.027 0.000 0.300 360 F C 0.684 176.483 175.800 -0.002 0.000 1.090 360 F CA -0.154 57.847 58.000 0.001 0.000 1.408 360 F CB -1.157 37.843 39.000 -0.000 0.000 1.060 360 F HN -0.143 nan 8.300 nan 0.000 0.534 361 V N 2.447 121.976 119.914 -0.640 0.000 2.416 361 V HA -0.052 4.084 4.120 0.027 0.000 0.267 361 V C 0.774 176.781 176.094 -0.146 0.000 1.007 361 V CA 0.099 62.180 62.300 -0.365 0.000 1.102 361 V CB -0.356 31.182 31.823 -0.475 0.000 1.035 361 V HN 0.431 nan 8.190 nan 0.000 0.473 362 S N 6.099 121.775 115.700 -0.040 0.000 2.414 362 S HA 0.142 4.628 4.470 0.027 0.000 0.290 362 S C 0.392 174.976 174.600 -0.027 0.000 1.160 362 S CA -0.909 57.278 58.200 -0.022 0.000 1.069 362 S CB -0.490 62.716 63.200 0.009 0.000 1.012 362 S HN 0.992 nan 8.310 nan 0.000 0.510 363 C N 4.755 124.034 119.300 -0.036 0.000 2.601 363 C HA 0.835 5.311 4.460 0.027 0.000 0.409 363 C C -0.013 174.970 174.990 -0.012 0.000 1.293 363 C CA -0.789 58.214 59.018 -0.024 0.000 2.101 363 C CB -0.758 26.967 27.740 -0.024 0.000 2.639 363 C HN 0.912 nan 8.230 nan 0.000 0.592 364 E N 2.108 122.306 120.200 -0.003 0.000 2.458 364 E HA 0.683 5.049 4.350 0.027 0.000 0.278 364 E C -3.204 173.401 176.600 0.009 0.000 1.004 364 E CA -1.833 54.567 56.400 0.001 0.000 0.823 364 E CB 0.567 30.268 29.700 0.001 0.000 1.396 364 E HN 0.397 nan 8.360 nan 0.000 0.463 365 P HA 0.137 nan 4.420 nan 0.000 0.267 365 P C -1.093 176.216 177.300 0.015 0.000 1.200 365 P CA 0.499 63.611 63.100 0.019 0.000 0.772 365 P CB 0.146 31.859 31.700 0.022 0.000 0.855 366 W N 1.042 122.351 121.300 0.015 0.000 3.479 366 W HA 0.460 5.136 4.660 0.027 0.000 0.304 366 W C -0.940 175.583 176.519 0.006 0.000 1.243 366 W CA -1.042 56.309 57.345 0.010 0.000 1.202 366 W CB 0.573 30.038 29.460 0.009 0.000 1.346 366 W HN 0.593 nan 8.180 nan 0.000 0.539 373 D N 0.246 120.620 120.400 -0.044 0.000 2.643 373 D HA 0.477 5.133 4.640 0.027 0.000 0.283 373 D C -0.980 175.308 176.300 -0.019 0.000 1.242 373 D CA -0.585 53.399 54.000 -0.026 0.000 0.863 373 D CB 0.326 41.111 40.800 -0.025 0.000 1.382 373 D HN 0.506 nan 8.370 nan 0.000 0.444 374 Q N -0.692 119.108 119.800 -0.001 0.000 2.432 374 Q HA 0.458 4.814 4.340 0.027 0.000 0.264 374 Q C -0.134 175.875 176.000 0.016 0.000 1.035 374 Q CA -0.290 55.518 55.803 0.009 0.000 0.908 374 Q CB 1.163 29.914 28.738 0.022 0.000 1.280 374 Q HN 0.486 nan 8.270 nan 0.000 0.455 375 V N -0.663 119.262 119.914 0.019 0.000 2.971 375 V HA 0.712 4.848 4.120 0.027 0.000 0.309 375 V C -0.834 175.286 176.094 0.043 0.000 1.130 375 V CA -0.947 61.373 62.300 0.032 0.000 0.964 375 V CB 1.709 33.539 31.823 0.011 0.000 1.029 375 V HN 0.835 nan 8.190 nan 0.000 0.427 379 A N 1.123 123.939 122.820 -0.006 0.000 2.402 379 A HA 0.900 5.237 4.320 0.027 0.000 0.291 379 A C -0.003 177.551 177.584 -0.049 0.000 1.051 379 A CA -0.006 52.029 52.037 -0.003 0.000 0.716 379 A CB 1.369 20.379 19.000 0.016 0.000 1.223 379 A HN 2.386 nan 8.150 nan 0.000 0.425 380 G N 0.953 109.720 108.800 -0.055 0.000 3.430 380 G HA2 0.695 4.671 3.960 0.027 0.000 0.298 380 G HA3 0.695 4.671 3.960 0.027 0.000 0.298 380 G C -0.502 174.311 174.900 -0.145 0.000 2.115 380 G CA 0.623 45.653 45.100 -0.116 0.000 0.686 380 G HN 1.525 nan 8.290 nan 0.000 0.404 381 A N 0.653 123.392 122.820 -0.135 0.000 2.430 381 A HA 0.884 5.220 4.320 0.027 0.000 0.300 381 A C 0.359 177.837 177.584 -0.176 0.000 1.124 381 A CA -0.786 51.169 52.037 -0.137 0.000 0.766 381 A CB 0.988 20.002 19.000 0.023 0.000 1.328 381 A HN 0.338 nan 8.150 nan 0.000 0.424 382 F N 0.433 120.395 119.950 0.019 0.000 2.128 382 F HA 0.094 4.637 4.527 0.027 0.000 0.295 382 F C 0.929 176.745 175.800 0.025 0.000 1.100 382 F CA 0.907 58.918 58.000 0.018 0.000 1.260 382 F CB 0.015 39.023 39.000 0.013 0.000 1.009 382 F HN 0.225 nan 8.300 nan 0.000 0.476 383 I N 1.703 122.410 120.570 0.229 0.000 2.325 383 I HA 0.077 4.263 4.170 0.027 0.000 0.291 383 I C 0.355 176.531 176.117 0.098 0.000 1.019 383 I CA -0.628 60.757 61.300 0.141 0.000 1.302 383 I CB 0.389 38.470 38.000 0.134 0.000 1.401 383 I HN 0.182 nan 8.210 nan 0.000 0.485 384 Q N 4.599 124.442 119.800 0.071 0.000 2.247 384 Q HA 0.145 4.501 4.340 0.027 0.000 0.288 384 Q C 1.055 177.092 176.000 0.062 0.000 1.079 384 Q CA 0.921 56.755 55.803 0.052 0.000 0.932 384 Q CB 0.376 29.137 28.738 0.038 0.000 1.133 384 Q HN 1.002 nan 8.270 nan 0.000 0.377 385 G N 3.141 111.979 108.800 0.062 0.000 2.179 385 G HA2 -0.300 3.676 3.960 0.027 0.000 0.257 385 G HA3 -0.300 3.676 3.960 0.027 0.000 0.257 385 G C 0.078 175.037 174.900 0.098 0.000 1.010 385 G CA 0.489 45.636 45.100 0.080 0.000 0.736 385 G HN 0.621 nan 8.290 nan 0.000 0.513 386 S N -0.119 115.643 115.700 0.103 0.000 2.465 386 S HA 0.498 4.984 4.470 0.027 0.000 0.280 386 S C 1.716 176.402 174.600 0.144 0.000 1.232 386 S CA 0.569 58.841 58.200 0.121 0.000 1.066 386 S CB 0.620 63.899 63.200 0.132 0.000 0.929 386 S HN 0.518 nan 8.310 nan 0.000 0.494 387 S N 4.802 120.601 115.700 0.165 0.000 2.481 387 S HA -0.032 4.454 4.470 0.027 0.000 0.231 387 S C 1.493 176.242 174.600 0.248 0.000 0.996 387 S CA 0.211 58.555 58.200 0.241 0.000 0.942 387 S CB -0.225 63.187 63.200 0.352 0.000 0.768 387 S HN 0.785 nan 8.310 nan 0.000 0.520 388 I N 1.934 122.628 120.570 0.206 0.000 2.761 388 I HA 0.028 4.214 4.170 0.027 0.000 0.261 388 I C 0.569 176.789 176.117 0.172 0.000 1.198 388 I CA 0.424 61.839 61.300 0.191 0.000 1.482 388 I CB -0.125 37.977 38.000 0.170 0.000 1.100 388 I HN 0.184 nan 8.210 nan 0.000 0.445 389 E N 0.423 120.727 120.200 0.173 0.000 2.319 389 E HA 0.173 4.539 4.350 0.027 0.000 0.268 389 E C -0.468 176.230 176.600 0.163 0.000 1.050 389 E CA -1.087 55.422 56.400 0.182 0.000 0.878 389 E CB 1.091 30.897 29.700 0.177 0.000 1.066 389 E HN -0.008 nan 8.360 nan 0.000 0.406 390 L N 2.720 124.055 121.223 0.186 0.000 2.628 390 L HA -0.043 4.314 4.340 0.027 0.000 0.274 390 L C -0.487 176.433 176.870 0.083 0.000 1.209 390 L CA 1.055 55.955 54.840 0.101 0.000 0.930 390 L CB -0.341 41.715 42.059 -0.004 0.000 1.183 390 L HN 0.635 nan 8.230 nan 0.000 0.492 391 S N 3.183 118.928 115.700 0.075 0.000 2.587 391 S HA 0.965 5.451 4.470 0.027 0.000 0.269 391 S C -1.028 173.637 174.600 0.109 0.000 1.154 391 S CA -0.443 57.806 58.200 0.082 0.000 0.824 391 S CB 1.328 64.591 63.200 0.105 0.000 1.118 391 S HN 1.242 nan 8.310 nan 0.000 0.462 392 A N 0.933 123.828 122.820 0.125 0.000 2.589 392 A HA 0.835 5.171 4.320 0.027 0.000 0.296 392 A C -2.056 175.647 177.584 0.199 0.000 1.062 392 A CA -0.570 51.581 52.037 0.189 0.000 0.686 392 A CB 1.476 20.609 19.000 0.223 0.000 1.282 392 A HN 1.164 nan 8.150 nan 0.000 0.404 393 D N -0.236 120.326 120.400 0.269 0.000 2.596 393 D HA 0.774 5.430 4.640 0.027 0.000 0.234 393 D C -0.739 175.771 176.300 0.349 0.000 1.181 393 D CA -0.071 54.083 54.000 0.258 0.000 0.856 393 D CB 2.001 42.945 40.800 0.241 0.000 1.498 393 D HN 1.584 nan 8.370 nan 0.000 0.446 394 A N 1.099 124.083 122.820 0.272 0.000 2.530 394 A HA 0.582 4.918 4.320 0.027 0.000 0.297 394 A C -3.091 174.603 177.584 0.184 0.000 1.059 394 A CA -1.085 51.139 52.037 0.311 0.000 0.782 394 A CB 1.830 21.009 19.000 0.297 0.000 1.301 394 A HN 0.459 nan 8.150 nan 0.000 0.394 395 P HA 0.376 nan 4.420 nan 0.000 0.280 395 P C -0.402 176.953 177.300 0.092 0.000 1.244 395 P CA -0.019 63.115 63.100 0.057 0.000 0.784 395 P CB 0.731 32.415 31.700 -0.025 0.000 0.913 396 I N 4.825 125.448 120.570 0.088 0.000 2.293 396 I HA 0.193 4.379 4.170 0.027 0.000 0.299 396 I C 1.072 177.227 176.117 0.065 0.000 1.153 396 I CA 0.113 61.506 61.300 0.156 0.000 1.302 396 I CB -0.630 37.463 38.000 0.156 0.000 1.460 396 I HN 0.386 nan 8.210 nan 0.000 0.552 397 R N 4.232 124.649 120.500 -0.139 0.000 2.709 397 R HA 0.346 4.702 4.340 0.027 0.000 0.270 397 R C -1.143 174.597 176.300 -0.933 0.000 1.038 397 R CA -1.074 54.794 56.100 -0.387 0.000 0.872 397 R CB 1.145 31.333 30.300 -0.187 0.000 1.259 397 R HN 0.383 nan 8.270 nan 0.000 0.473 398 E N 2.132 121.807 120.200 -0.874 0.000 2.415 398 E HA 0.139 4.505 4.350 0.027 0.000 0.262 398 E C -1.575 174.804 176.600 -0.368 0.000 1.038 398 E CA -1.567 54.390 56.400 -0.739 0.000 0.921 398 E CB 0.572 30.088 29.700 -0.307 0.000 0.950 398 E HN 0.500 nan 8.360 nan 0.000 0.438 399 P HA 0.037 nan 4.420 nan 0.000 0.249 399 P C -1.130 176.187 177.300 0.028 0.000 1.544 399 P CA -0.465 62.552 63.100 -0.138 0.000 0.932 399 P CB -0.502 31.121 31.700 -0.129 0.000 1.524 400 Y N -1.411 118.917 120.300 0.047 0.000 2.944 400 Y HA -0.194 4.372 4.550 0.027 0.000 0.136 400 Y C 0.337 176.324 175.900 0.144 0.000 1.830 400 Y CA -0.116 58.044 58.100 0.100 0.000 0.957 400 Y CB -2.545 35.977 38.460 0.104 0.000 1.558 400 Y HN 0.131 nan 8.280 nan 0.000 0.345 401 I N 1.679 122.366 120.570 0.196 0.000 2.336 401 I HA 0.680 4.866 4.170 0.027 0.000 0.292 401 I C 0.621 176.797 176.117 0.098 0.000 0.991 401 I CA -0.678 60.679 61.300 0.095 0.000 1.227 401 I CB 1.590 39.617 38.000 0.046 0.000 1.366 401 I HN 0.560 nan 8.210 nan 0.000 0.466 402 A N 6.169 128.996 122.820 0.010 0.000 2.306 402 A HA 0.719 5.055 4.320 0.027 0.000 0.330 402 A C -1.405 176.045 177.584 -0.224 0.000 1.146 402 A CA -0.287 51.807 52.037 0.094 0.000 0.827 402 A CB 0.542 19.690 19.000 0.247 0.000 1.178 402 A HN 0.611 nan 8.150 nan 0.000 0.490 403 Y N 1.310 121.731 120.300 0.202 0.000 2.526 403 Y HA 0.428 4.993 4.550 0.026 0.000 0.328 403 Y C -0.196 175.784 175.900 0.133 0.000 0.995 403 Y CA -0.281 57.902 58.100 0.137 0.000 1.304 403 Y CB 1.486 40.036 38.460 0.151 0.000 1.096 403 Y HN 0.689 nan 8.280 nan 0.000 0.499 404 L N 4.222 125.560 121.223 0.192 0.000 2.312 404 L HA 0.623 4.979 4.340 0.027 0.000 0.281 404 L C -1.202 175.726 176.870 0.097 0.000 1.070 404 L CA -0.319 54.631 54.840 0.183 0.000 0.805 404 L CB 1.015 43.212 42.059 0.230 0.000 1.174 404 L HN 0.632 nan 8.230 nan 0.000 0.434 405 Q N 3.171 123.023 119.800 0.085 0.000 2.511 405 Q HA 0.818 5.174 4.340 0.027 0.000 0.289 405 Q C -0.434 175.612 176.000 0.078 0.000 1.021 405 Q CA -0.106 55.720 55.803 0.039 0.000 0.785 405 Q CB 1.852 30.587 28.738 -0.005 0.000 1.472 405 Q HN 1.026 nan 8.270 nan 0.000 0.411 406 G N -0.689 108.162 108.800 0.085 0.000 2.846 406 G HA2 0.354 4.331 3.960 0.027 0.000 0.660 406 G HA3 0.354 4.331 3.960 0.027 0.000 0.660 406 G C -0.069 174.891 174.900 0.099 0.000 1.464 406 G CA -0.030 45.139 45.100 0.115 0.000 0.891 406 G HN 1.590 nan 8.290 nan 0.000 0.552 407 G N -1.227 107.653 108.800 0.133 0.000 2.040 407 G HA2 0.456 4.432 3.960 0.027 0.000 0.195 407 G HA3 0.456 4.432 3.960 0.027 0.000 0.195 407 G C 0.732 175.738 174.900 0.176 0.000 2.245 407 G CA 0.299 45.493 45.100 0.157 0.000 0.911 407 G HN 1.323 nan 8.290 nan 0.000 0.566 408 L N 0.348 121.699 121.223 0.213 0.000 2.051 408 L HA -0.041 4.315 4.340 0.027 0.000 0.214 408 L C 1.960 178.914 176.870 0.140 0.000 1.076 408 L CA 2.245 57.181 54.840 0.160 0.000 0.758 408 L CB -0.408 41.740 42.059 0.149 0.000 0.890 408 L HN 0.736 nan 8.230 nan 0.000 0.433 409 T N -5.360 109.294 114.554 0.166 0.000 2.876 409 T HA 0.253 4.619 4.350 0.027 0.000 0.289 409 T C 0.283 175.092 174.700 0.181 0.000 1.014 409 T CA -0.736 61.460 62.100 0.160 0.000 0.986 409 T CB 1.793 70.748 68.868 0.144 0.000 1.021 409 T HN 0.048 nan 8.240 nan 0.000 0.458 410 F N 2.035 122.013 119.950 0.047 0.000 2.161 410 F HA -0.080 4.463 4.527 0.028 0.000 0.300 410 F C 1.745 177.590 175.800 0.075 0.000 1.089 410 F CA 1.719 59.752 58.000 0.055 0.000 1.282 410 F CB -0.374 38.666 39.000 0.066 0.000 1.010 410 F HN 0.682 nan 8.300 nan 0.000 0.485 411 D N -0.898 119.490 120.400 -0.020 0.000 2.104 411 D HA -0.270 4.386 4.640 0.027 0.000 0.194 411 D C 2.240 178.448 176.300 -0.154 0.000 0.994 411 D CA 1.763 55.688 54.000 -0.127 0.000 0.830 411 D CB -0.770 40.036 40.800 0.011 0.000 0.959 411 D HN 0.537 nan 8.370 nan 0.000 0.452 412 H N 0.812 119.804 119.070 -0.130 0.000 2.353 412 H HA -0.042 4.529 4.556 0.026 0.000 0.300 412 H C 1.949 177.184 175.328 -0.156 0.000 1.090 412 H CA 1.429 57.404 56.048 -0.122 0.000 1.327 412 H CB 0.255 29.991 29.762 -0.044 0.000 1.383 412 H HN 0.041 nan 8.280 nan 0.000 0.508 413 A N 2.195 124.815 122.820 -0.334 0.000 1.865 413 A HA -0.244 4.092 4.320 0.027 0.000 0.217 413 A C 2.420 179.781 177.584 -0.371 0.000 1.191 413 A CA 2.344 54.169 52.037 -0.353 0.000 0.623 413 A CB -0.573 18.336 19.000 -0.151 0.000 0.826 413 A HN 0.704 nan 8.150 nan 0.000 0.444 414 K N -0.448 119.668 120.400 -0.473 0.000 2.211 414 K HA 0.029 4.366 4.320 0.027 0.000 0.203 414 K C 1.694 178.087 176.600 -0.346 0.000 1.050 414 K CA 1.548 57.595 56.287 -0.399 0.000 0.945 414 K CB -0.444 31.747 32.500 -0.515 0.000 0.732 414 K HN 0.455 nan 8.250 nan 0.000 0.451 415 I N 1.877 122.234 120.570 -0.355 0.000 2.315 415 I HA -0.127 4.059 4.170 0.027 0.000 0.248 415 I C 2.556 178.477 176.117 -0.327 0.000 1.117 415 I CA 1.283 62.384 61.300 -0.331 0.000 1.404 415 I CB -0.461 37.366 38.000 -0.288 0.000 1.071 415 I HN 0.456 nan 8.210 nan 0.000 0.419 416 G N 0.969 109.552 108.800 -0.361 0.000 2.403 416 G HA2 -0.126 3.850 3.960 0.027 0.000 0.216 416 G HA3 -0.126 3.850 3.960 0.027 0.000 0.216 416 G C 1.686 176.417 174.900 -0.281 0.000 1.154 416 G CA 0.369 45.272 45.100 -0.328 0.000 0.784 416 G HN 0.272 nan 8.290 nan 0.000 0.538 417 I N 0.095 120.531 120.570 -0.224 0.000 2.202 417 I HA -0.105 4.081 4.170 0.027 0.000 0.242 417 I C 2.505 178.573 176.117 -0.081 0.000 1.091 417 I CA 0.483 61.715 61.300 -0.114 0.000 1.368 417 I CB -0.176 37.821 38.000 -0.004 0.000 1.058 417 I HN 0.062 nan 8.210 nan 0.000 0.410 418 L N 0.340 121.491 121.223 -0.119 0.000 2.083 418 L HA -0.186 4.170 4.340 0.027 0.000 0.209 418 L C 2.327 179.150 176.870 -0.078 0.000 1.083 418 L CA 1.826 56.610 54.840 -0.093 0.000 0.752 418 L CB -0.657 41.294 42.059 -0.180 0.000 0.899 418 L HN 0.179 nan 8.230 nan 0.000 0.433 419 I N -1.056 119.435 120.570 -0.131 0.000 2.252 419 I HA -0.296 3.890 4.170 0.027 0.000 0.245 419 I C 2.535 178.595 176.117 -0.095 0.000 1.102 419 I CA 1.156 62.399 61.300 -0.094 0.000 1.385 419 I CB -0.421 37.500 38.000 -0.131 0.000 1.064 419 I HN 0.226 nan 8.210 nan 0.000 0.414 420 A N 0.532 123.238 122.820 -0.189 0.000 1.873 420 A HA -0.182 4.154 4.320 0.027 0.000 0.215 420 A C 2.203 179.767 177.584 -0.033 0.000 1.186 420 A CA 1.267 53.138 52.037 -0.277 0.000 0.616 420 A CB -0.809 17.690 19.000 -0.835 0.000 0.823 420 A HN 0.354 nan 8.150 nan 0.000 0.442 421 L N 0.160 121.432 121.223 0.082 0.000 2.191 421 L HA -0.050 4.306 4.340 0.027 0.000 0.212 421 L C 2.268 179.224 176.870 0.144 0.000 1.103 421 L CA 2.265 57.228 54.840 0.205 0.000 0.769 421 L CB -0.561 41.629 42.059 0.219 0.000 0.908 421 L HN 0.272 nan 8.230 nan 0.000 0.438 422 S N -0.612 115.137 115.700 0.081 0.000 2.447 422 S HA -0.063 4.423 4.470 0.027 0.000 0.233 422 S C 1.849 176.489 174.600 0.066 0.000 1.006 422 S CA 0.761 59.003 58.200 0.071 0.000 0.957 422 S CB -0.256 62.974 63.200 0.051 0.000 0.773 422 S HN 0.505 nan 8.310 nan 0.000 0.507 423 R N 0.202 120.735 120.500 0.055 0.000 2.275 423 R HA 0.263 4.619 4.340 0.027 0.000 0.199 423 R C 1.488 177.824 176.300 0.061 0.000 0.989 423 R CA 0.620 56.744 56.100 0.041 0.000 1.016 423 R CB -0.073 30.233 30.300 0.009 0.000 0.918 423 R HN 0.424 nan 8.270 nan 0.000 0.473 424 I N 0.028 120.663 120.570 0.108 0.000 3.039 424 I HA 0.021 4.207 4.170 0.027 0.000 0.270 424 I C 0.542 176.771 176.117 0.188 0.000 1.150 424 I CA 0.138 61.529 61.300 0.152 0.000 1.448 424 I CB 0.620 38.749 38.000 0.214 0.000 1.197 424 I HN -0.141 nan 8.210 nan 0.000 0.450 425 V N -0.576 119.452 119.914 0.191 0.000 2.459 425 V HA 0.508 4.644 4.120 0.027 0.000 0.295 425 V C -0.093 176.066 176.094 0.108 0.000 1.029 425 V CA -1.224 61.177 62.300 0.167 0.000 0.874 425 V CB 1.170 33.119 31.823 0.210 0.000 0.985 425 V HN 0.327 nan 8.190 nan 0.000 0.438 426 K N 0.000 120.448 120.400 0.081 0.000 2.780 426 K HA 0.000 4.336 4.320 0.027 0.000 0.191 426 K CA 0.000 56.322 56.287 0.058 0.000 0.838 426 K CB 0.000 32.531 32.500 0.052 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543