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 3h69_1_D DATA FIRST_RESID 176 DATA SEQUENCE YSGPKLEDGK VTISFMKELM QWYKDQKKLH RKCAYQILVQ VKEVLSKLST DATA SEQUENCE LVETTLKETE KITVCGDTHG QFYDLLNIFE LNGLPSETNP YIFNGDFVDR DATA SEQUENCE GSFSVEVILT LFGFKLLYPD HFHLLRGNHE TDNMNQIYGF EGEVKAKYTA DATA SEQUENCE QMYELFSEVF EWLPLAQCIN GKVLIMHGGL FSEDGVTLDD IRKIERNRQP DATA SEQUENCE PDSGPMCDLL WSDPQPQNGR SISKRGVSCQ FGPDVTKAFL EENNLDYIIR DATA SEQUENCE SHEVKAEGYE VAHGGRCVTV FSAPNYCDQM GNKASYIHLQ GSDLRPQFHQ DATA SEQUENCE FTAVPHPNVK PMAYA 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 176 Y HA 0.000 nan 4.550 nan 0.000 0.201 176 Y C 0.000 175.915 175.900 0.026 0.000 1.272 176 Y CA 0.000 58.161 58.100 0.102 0.000 1.940 176 Y CB 0.000 38.521 38.460 0.102 0.000 1.050 177 S N 1.979 117.479 115.700 -0.332 0.000 2.578 177 S HA 0.450 4.918 4.470 -0.003 0.000 0.231 177 S C 0.892 174.928 174.600 -0.941 0.000 0.994 177 S CA 0.007 57.936 58.200 -0.451 0.000 0.956 177 S CB 0.565 63.708 63.200 -0.095 0.000 0.870 177 S HN 0.926 nan 8.310 nan 0.000 0.494 178 G N 2.516 110.178 108.800 -1.897 0.000 2.529 178 G HA2 0.466 4.424 3.960 -0.003 0.000 0.277 178 G HA3 0.466 4.424 3.960 -0.003 0.000 0.277 178 G C -2.815 171.222 174.900 -1.438 0.000 1.383 178 G CA -1.316 42.211 45.100 -2.623 0.000 1.050 178 G HN 0.262 nan 8.290 nan 0.000 0.526 179 P HA 0.289 nan 4.420 nan 0.000 0.272 179 P C -0.628 176.660 177.300 -0.020 0.000 1.223 179 P CA -0.065 62.764 63.100 -0.451 0.000 0.784 179 P CB 0.786 32.135 31.700 -0.586 0.000 0.923 180 K N 1.532 122.014 120.400 0.137 0.000 2.464 180 K HA 0.440 4.759 4.320 -0.003 0.000 0.253 180 K C -0.416 176.212 176.600 0.047 0.000 0.933 180 K CA -0.818 55.537 56.287 0.114 0.000 0.801 180 K CB 1.981 34.477 32.500 -0.006 0.000 1.271 180 K HN 0.392 nan 8.250 nan 0.000 0.430 181 L N 1.977 123.069 121.223 -0.219 0.000 2.397 181 L HA 0.157 4.495 4.340 -0.003 0.000 0.271 181 L C 0.336 177.082 176.870 -0.207 0.000 1.148 181 L CA -0.032 54.561 54.840 -0.412 0.000 0.825 181 L CB 0.303 42.078 42.059 -0.474 0.000 1.117 181 L HN 0.435 nan 8.230 nan 0.000 0.456 182 E N 3.021 123.110 120.200 -0.185 0.000 1.993 182 E HA 0.135 4.483 4.350 -0.003 0.000 0.271 182 E C -0.972 175.553 176.600 -0.125 0.000 1.008 182 E CA -0.191 56.138 56.400 -0.120 0.000 0.814 182 E CB 0.359 30.007 29.700 -0.088 0.000 1.098 182 E HN 0.445 nan 8.360 nan 0.000 0.407 183 D N 2.507 122.839 120.400 -0.113 0.000 2.956 183 D HA -0.125 4.513 4.640 -0.003 0.000 0.223 183 D C 0.713 176.940 176.300 -0.122 0.000 1.102 183 D CA 1.003 54.941 54.000 -0.102 0.000 0.797 183 D CB -1.422 39.323 40.800 -0.092 0.000 1.094 183 D HN 0.870 nan 8.370 nan 0.000 0.438 184 G N 0.777 109.490 108.800 -0.144 0.000 2.439 184 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.305 184 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.305 184 G C 0.317 175.100 174.900 -0.195 0.000 0.966 184 G CA 1.370 46.367 45.100 -0.171 0.000 0.890 184 G HN 0.640 nan 8.290 nan 0.000 0.513 185 K N -0.375 119.899 120.400 -0.210 0.000 2.375 185 K HA 0.649 4.968 4.320 -0.003 0.000 0.249 185 K C -0.310 176.122 176.600 -0.280 0.000 0.942 185 K CA -0.925 55.232 56.287 -0.218 0.000 0.806 185 K CB 2.155 34.559 32.500 -0.160 0.000 1.227 185 K HN 0.081 nan 8.250 nan 0.000 0.430 186 V N 2.730 122.468 119.914 -0.292 0.000 2.686 186 V HA 0.260 4.378 4.120 -0.003 0.000 0.295 186 V C 0.451 176.422 176.094 -0.206 0.000 1.055 186 V CA 0.108 62.219 62.300 -0.315 0.000 1.050 186 V CB 1.105 32.769 31.823 -0.264 0.000 0.984 186 V HN 1.044 nan 8.190 nan 0.000 0.482 187 T N 1.847 116.329 114.554 -0.120 0.000 2.901 187 T HA 0.440 4.789 4.350 -0.003 0.000 0.293 187 T C 0.966 175.634 174.700 -0.053 0.000 1.084 187 T CA -0.657 61.389 62.100 -0.089 0.000 1.008 187 T CB 1.475 70.312 68.868 -0.051 0.000 1.170 187 T HN 0.298 nan 8.240 nan 0.000 0.509 188 I N 1.699 122.233 120.570 -0.059 0.000 2.335 188 I HA -0.158 4.010 4.170 -0.003 0.000 0.251 188 I C 2.286 178.397 176.117 -0.011 0.000 1.129 188 I CA 2.399 63.690 61.300 -0.014 0.000 1.402 188 I CB -0.662 37.370 38.000 0.054 0.000 1.069 188 I HN 0.925 nan 8.210 nan 0.000 0.424 189 S N -0.298 115.399 115.700 -0.004 0.000 2.470 189 S HA -0.149 4.319 4.470 -0.003 0.000 0.225 189 S C 2.029 176.612 174.600 -0.028 0.000 1.006 189 S CA 0.179 58.370 58.200 -0.015 0.000 0.934 189 S CB -0.921 62.273 63.200 -0.010 0.000 0.778 189 S HN 0.468 nan 8.310 nan 0.000 0.517 190 F N 2.406 122.273 119.950 -0.137 0.000 2.134 190 F HA 0.025 4.550 4.527 -0.003 0.000 0.299 190 F C 2.155 177.839 175.800 -0.195 0.000 1.097 190 F CA 1.395 59.296 58.000 -0.165 0.000 1.264 190 F CB -0.298 38.598 39.000 -0.173 0.000 1.001 190 F HN 0.104 nan 8.300 nan 0.000 0.479 191 M N 0.691 120.157 119.600 -0.222 0.000 2.117 191 M HA -0.172 4.306 4.480 -0.003 0.000 0.262 191 M C 2.076 178.191 176.300 -0.308 0.000 1.065 191 M CA 1.600 56.645 55.300 -0.425 0.000 1.114 191 M CB -1.222 31.019 32.600 -0.598 0.000 1.361 191 M HN 0.152 nan 8.290 nan 0.000 0.408 192 K N -0.228 120.074 120.400 -0.163 0.000 2.057 192 K HA -0.144 4.174 4.320 -0.003 0.000 0.206 192 K C 1.996 178.528 176.600 -0.113 0.000 1.050 192 K CA 1.147 57.388 56.287 -0.077 0.000 0.935 192 K CB -0.101 32.383 32.500 -0.025 0.000 0.715 192 K HN 0.429 nan 8.250 nan 0.000 0.439 193 E N 0.735 120.818 120.200 -0.195 0.000 2.077 193 E HA -0.205 4.144 4.350 -0.003 0.000 0.193 193 E C 1.991 178.425 176.600 -0.277 0.000 0.989 193 E CA 0.770 57.043 56.400 -0.211 0.000 0.800 193 E CB -0.061 29.480 29.700 -0.265 0.000 0.746 193 E HN 0.074 nan 8.360 nan 0.000 0.452 194 L N 0.843 121.731 121.223 -0.559 0.000 1.990 194 L HA -0.258 4.080 4.340 -0.003 0.000 0.213 194 L C 2.224 178.900 176.870 -0.323 0.000 1.072 194 L CA 1.864 56.316 54.840 -0.645 0.000 0.755 194 L CB -0.387 41.139 42.059 -0.888 0.000 0.889 194 L HN 0.193 nan 8.230 nan 0.000 0.432 195 M N -1.780 117.775 119.600 -0.074 0.000 2.086 195 M HA -0.246 4.232 4.480 -0.003 0.000 0.261 195 M C 2.324 178.777 176.300 0.255 0.000 1.067 195 M CA 1.892 57.343 55.300 0.251 0.000 1.116 195 M CB -0.456 32.282 32.600 0.231 0.000 1.348 195 M HN 0.299 nan 8.290 nan 0.000 0.407 196 Q N 0.242 120.124 119.800 0.137 0.000 2.061 196 Q HA -0.205 4.133 4.340 -0.003 0.000 0.204 196 Q C 1.771 177.883 176.000 0.187 0.000 0.984 196 Q CA 1.952 57.845 55.803 0.151 0.000 0.846 196 Q CB -0.572 28.231 28.738 0.109 0.000 0.902 196 Q HN 0.650 nan 8.270 nan 0.000 0.421 197 W N -0.515 120.738 121.300 -0.078 0.000 2.335 197 W HA -0.291 4.368 4.660 -0.003 0.000 0.311 197 W C 1.341 177.894 176.519 0.056 0.000 1.213 197 W CA 1.609 58.907 57.345 -0.078 0.000 1.274 197 W CB -0.257 29.064 29.460 -0.232 0.000 1.148 197 W HN 0.255 nan 8.180 nan 0.000 0.498 198 Y N 0.736 121.081 120.300 0.076 0.000 2.200 198 Y HA -0.171 4.378 4.550 -0.003 0.000 0.290 198 Y C 2.526 178.372 175.900 -0.090 0.000 1.137 198 Y CA 1.536 59.532 58.100 -0.174 0.000 1.163 198 Y CB -1.414 36.713 38.460 -0.555 0.000 0.988 198 Y HN -0.003 nan 8.280 nan 0.000 0.518 199 K N 0.301 120.911 120.400 0.349 0.000 2.074 199 K HA -0.202 4.116 4.320 -0.003 0.000 0.209 199 K C 1.019 177.787 176.600 0.281 0.000 1.048 199 K CA 1.977 58.485 56.287 0.369 0.000 0.926 199 K CB -0.144 32.547 32.500 0.318 0.000 0.713 199 K HN 0.194 nan 8.250 nan 0.000 0.444 200 D N 0.566 121.035 120.400 0.115 0.000 2.363 200 D HA -0.070 4.568 4.640 -0.003 0.000 0.226 200 D C -0.087 176.187 176.300 -0.044 0.000 1.020 200 D CA 0.599 54.601 54.000 0.003 0.000 0.892 200 D CB 0.296 41.027 40.800 -0.115 0.000 0.900 200 D HN 0.292 nan 8.370 nan 0.000 0.531 201 Q N -0.814 118.993 119.800 0.011 0.000 2.501 201 Q HA -0.156 4.182 4.340 -0.003 0.000 0.275 201 Q C -0.404 175.541 176.000 -0.091 0.000 1.074 201 Q CA 0.748 56.565 55.803 0.023 0.000 0.974 201 Q CB -1.236 27.548 28.738 0.077 0.000 1.307 201 Q HN 0.340 nan 8.270 nan 0.000 0.513 202 K N 0.710 120.948 120.400 -0.271 0.000 2.185 202 K HA 0.594 4.912 4.320 -0.003 0.000 0.240 202 K C -0.168 176.449 176.600 0.028 0.000 0.983 202 K CA -0.806 55.242 56.287 -0.398 0.000 0.873 202 K CB 1.588 33.257 32.500 -1.384 0.000 1.118 202 K HN -0.049 nan 8.250 nan 0.000 0.441 203 K N 1.766 122.345 120.400 0.299 0.000 2.159 203 K HA 0.224 4.542 4.320 -0.003 0.000 0.266 203 K C -0.798 176.264 176.600 0.770 0.000 0.975 203 K CA -0.736 55.828 56.287 0.462 0.000 0.865 203 K CB 0.833 33.426 32.500 0.156 0.000 1.087 203 K HN 0.353 nan 8.250 nan 0.000 0.446 204 L N 4.272 125.925 121.223 0.716 0.000 2.416 204 L HA 0.154 4.493 4.340 -0.003 0.000 0.272 204 L C -0.284 176.835 176.870 0.416 0.000 1.161 204 L CA 0.246 55.411 54.840 0.542 0.000 0.845 204 L CB 0.253 42.608 42.059 0.493 0.000 1.119 204 L HN 0.704 nan 8.230 nan 0.000 0.464 205 H N 3.638 122.726 119.070 0.030 0.000 2.972 205 H HA 0.051 4.606 4.556 -0.003 0.000 0.343 205 H C 1.291 176.654 175.328 0.057 0.000 1.054 205 H CA 1.000 56.917 56.048 -0.217 0.000 1.412 205 H CB 0.723 30.026 29.762 -0.764 0.000 1.385 205 H HN 0.676 nan 8.280 nan 0.000 0.600 206 R N 3.795 124.225 120.500 -0.116 0.000 2.185 206 R HA -0.196 4.143 4.340 -0.003 0.000 0.247 206 R C 0.999 177.356 176.300 0.094 0.000 1.159 206 R CA 1.901 58.004 56.100 0.005 0.000 0.988 206 R CB -0.193 30.086 30.300 -0.035 0.000 0.871 206 R HN 0.568 nan 8.270 nan 0.000 0.458 207 K N 0.382 120.977 120.400 0.325 0.000 2.116 207 K HA 0.005 4.324 4.320 -0.003 0.000 0.203 207 K C 2.288 178.978 176.600 0.151 0.000 1.052 207 K CA 1.319 57.736 56.287 0.217 0.000 0.952 207 K CB -0.053 32.544 32.500 0.161 0.000 0.729 207 K HN 0.200 nan 8.250 nan 0.000 0.446 208 C N 0.936 120.319 119.300 0.138 0.000 2.462 208 C HA -0.036 4.422 4.460 -0.003 0.000 0.278 208 C C 2.946 177.969 174.990 0.056 0.000 1.253 208 C CA 0.845 59.905 59.018 0.070 0.000 1.713 208 C CB -0.839 26.987 27.740 0.144 0.000 2.049 208 C HN 0.536 nan 8.230 nan 0.000 0.477 209 A N -0.132 122.744 122.820 0.093 0.000 1.873 209 A HA -0.297 4.022 4.320 -0.003 0.000 0.218 209 A C 2.036 179.550 177.584 -0.116 0.000 1.193 209 A CA 2.253 54.293 52.037 0.005 0.000 0.629 209 A CB -1.211 17.711 19.000 -0.130 0.000 0.826 209 A HN 0.732 nan 8.150 nan 0.000 0.447 210 Y N 0.159 120.343 120.300 -0.193 0.000 2.181 210 Y HA -0.221 4.327 4.550 -0.003 0.000 0.288 210 Y C 2.480 178.273 175.900 -0.178 0.000 1.146 210 Y CA 2.291 60.264 58.100 -0.212 0.000 1.164 210 Y CB -0.276 38.085 38.460 -0.165 0.000 0.982 210 Y HN 0.398 nan 8.280 nan 0.000 0.515 211 Q N -0.008 119.689 119.800 -0.172 0.000 2.167 211 Q HA -0.121 4.218 4.340 -0.003 0.000 0.202 211 Q C 2.288 178.108 176.000 -0.300 0.000 0.970 211 Q CA 1.709 57.357 55.803 -0.260 0.000 0.855 211 Q CB -0.018 28.658 28.738 -0.102 0.000 0.911 211 Q HN 0.613 nan 8.270 nan 0.000 0.438 212 I N 0.372 120.804 120.570 -0.231 0.000 2.233 212 I HA -0.277 3.891 4.170 -0.003 0.000 0.243 212 I C 2.218 178.171 176.117 -0.273 0.000 1.093 212 I CA 0.754 61.941 61.300 -0.189 0.000 1.380 212 I CB -0.248 37.729 38.000 -0.038 0.000 1.067 212 I HN 0.169 nan 8.210 nan 0.000 0.413 213 L N 0.565 121.583 121.223 -0.341 0.000 1.956 213 L HA -0.255 4.083 4.340 -0.003 0.000 0.216 213 L C 2.820 179.401 176.870 -0.482 0.000 1.073 213 L CA 2.063 56.624 54.840 -0.465 0.000 0.762 213 L CB -0.891 40.830 42.059 -0.564 0.000 0.889 213 L HN 0.290 nan 8.230 nan 0.000 0.433 214 V N -2.105 117.459 119.914 -0.583 0.000 2.490 214 V HA -0.291 3.827 4.120 -0.003 0.000 0.250 214 V C 2.126 178.011 176.094 -0.348 0.000 1.061 214 V CA 1.699 63.712 62.300 -0.478 0.000 1.064 214 V CB -0.597 30.902 31.823 -0.539 0.000 0.670 214 V HN 0.540 nan 8.190 nan 0.000 0.461 215 Q N -0.319 119.285 119.800 -0.326 0.000 2.172 215 Q HA -0.034 4.304 4.340 -0.003 0.000 0.200 215 Q C 2.393 178.250 176.000 -0.238 0.000 0.964 215 Q CA 1.659 57.313 55.803 -0.248 0.000 0.855 215 Q CB -0.055 28.552 28.738 -0.218 0.000 0.918 215 Q HN 0.620 nan 8.270 nan 0.000 0.444 216 V N 0.745 120.484 119.914 -0.291 0.000 2.591 216 V HA -0.194 3.925 4.120 -0.003 0.000 0.249 216 V C 2.183 178.109 176.094 -0.281 0.000 1.053 216 V CA 1.461 63.583 62.300 -0.296 0.000 1.068 216 V CB -0.154 31.402 31.823 -0.446 0.000 0.689 216 V HN 0.244 nan 8.190 nan 0.000 0.462 217 K N 0.224 120.442 120.400 -0.304 0.000 2.074 217 K HA -0.305 4.013 4.320 -0.003 0.000 0.209 217 K C 2.059 178.488 176.600 -0.285 0.000 1.048 217 K CA 2.340 58.489 56.287 -0.229 0.000 0.926 217 K CB -0.188 32.191 32.500 -0.202 0.000 0.713 217 K HN 0.636 nan 8.250 nan 0.000 0.444 218 E N 0.303 120.346 120.200 -0.261 0.000 2.058 218 E HA -0.164 4.185 4.350 -0.003 0.000 0.194 218 E C 1.721 178.189 176.600 -0.219 0.000 0.997 218 E CA 1.785 58.033 56.400 -0.253 0.000 0.801 218 E CB -0.234 29.346 29.700 -0.200 0.000 0.746 218 E HN 0.147 nan 8.360 nan 0.000 0.450 219 V N 0.899 120.713 119.914 -0.166 0.000 2.295 219 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 219 V C 2.565 178.617 176.094 -0.069 0.000 1.049 219 V CA 1.919 64.158 62.300 -0.102 0.000 1.024 219 V CB -0.562 31.221 31.823 -0.067 0.000 0.648 219 V HN 0.334 nan 8.190 nan 0.000 0.447 220 L N 0.818 122.006 121.223 -0.059 0.000 2.056 220 L HA -0.146 4.192 4.340 -0.003 0.000 0.207 220 L C 2.723 179.595 176.870 0.005 0.000 1.078 220 L CA 1.887 56.752 54.840 0.042 0.000 0.749 220 L CB -0.759 41.376 42.059 0.126 0.000 0.901 220 L HN 0.569 nan 8.230 nan 0.000 0.433 221 S N -0.485 115.040 115.700 -0.291 0.000 2.469 221 S HA -0.123 4.346 4.470 -0.003 0.000 0.238 221 S C 1.698 176.056 174.600 -0.404 0.000 0.998 221 S CA 0.627 58.371 58.200 -0.761 0.000 0.957 221 S CB -0.237 61.998 63.200 -1.607 0.000 0.764 221 S HN 0.361 nan 8.310 nan 0.000 0.514 222 K N 1.046 121.318 120.400 -0.214 0.000 2.459 222 K HA 0.278 4.597 4.320 -0.003 0.000 0.193 222 K C 0.499 177.095 176.600 -0.007 0.000 1.030 222 K CA 0.010 56.234 56.287 -0.106 0.000 1.026 222 K CB -0.369 32.080 32.500 -0.086 0.000 0.809 222 K HN 0.473 nan 8.250 nan 0.000 0.504 223 L N 1.379 122.629 121.223 0.045 0.000 2.436 223 L HA 0.115 4.453 4.340 -0.003 0.000 0.265 223 L C 1.046 177.989 176.870 0.121 0.000 1.168 223 L CA -0.426 54.470 54.840 0.093 0.000 0.815 223 L CB 0.787 42.922 42.059 0.126 0.000 1.109 223 L HN -0.065 nan 8.230 nan 0.000 0.462 224 S N 0.429 116.188 115.700 0.098 0.000 2.584 224 S HA 0.015 4.483 4.470 -0.003 0.000 0.270 224 S C 1.233 175.904 174.600 0.119 0.000 1.346 224 S CA -0.285 57.975 58.200 0.100 0.000 1.018 224 S CB 0.984 64.225 63.200 0.069 0.000 0.899 224 S HN 0.699 nan 8.310 nan 0.000 0.542 225 T N 2.388 117.011 114.554 0.115 0.000 2.867 225 T HA -0.035 4.313 4.350 -0.003 0.000 0.268 225 T C 0.405 175.163 174.700 0.096 0.000 1.057 225 T CA 0.909 63.076 62.100 0.112 0.000 1.136 225 T CB -0.296 68.628 68.868 0.094 0.000 0.874 225 T HN 0.445 nan 8.240 nan 0.000 0.466 226 L N 2.425 123.695 121.223 0.079 0.000 2.276 226 L HA 0.491 4.829 4.340 -0.003 0.000 0.286 226 L C -0.685 176.213 176.870 0.046 0.000 1.024 226 L CA -0.653 54.225 54.840 0.064 0.000 0.826 226 L CB 0.933 43.028 42.059 0.060 0.000 1.211 226 L HN -0.187 nan 8.230 nan 0.000 0.422 227 V N 4.941 124.875 119.914 0.033 0.000 2.555 227 V HA 0.281 4.399 4.120 -0.003 0.000 0.286 227 V C 0.153 176.228 176.094 -0.031 0.000 1.044 227 V CA -0.361 61.941 62.300 0.004 0.000 1.026 227 V CB 0.938 32.749 31.823 -0.020 0.000 0.981 227 V HN 0.745 nan 8.190 nan 0.000 0.480 228 E N 2.781 122.963 120.200 -0.029 0.000 2.165 228 E HA 0.532 4.880 4.350 -0.003 0.000 0.266 228 E C -0.869 175.698 176.600 -0.056 0.000 0.889 228 E CA -0.501 55.876 56.400 -0.038 0.000 0.756 228 E CB 1.974 31.665 29.700 -0.014 0.000 1.131 228 E HN 0.654 nan 8.360 nan 0.000 0.411 229 T N 1.833 116.340 114.554 -0.078 0.000 2.841 229 T HA 0.364 4.713 4.350 -0.003 0.000 0.283 229 T C -0.375 174.297 174.700 -0.046 0.000 1.000 229 T CA -0.611 61.442 62.100 -0.078 0.000 0.977 229 T CB 1.690 70.468 68.868 -0.150 0.000 0.979 229 T HN 0.218 nan 8.240 nan 0.000 0.446 230 T N 3.485 118.025 114.554 -0.024 0.000 2.771 230 T HA 0.513 4.861 4.350 -0.003 0.000 0.281 230 T C -0.791 173.910 174.700 0.001 0.000 0.982 230 T CA -0.548 61.546 62.100 -0.011 0.000 0.978 230 T CB 0.669 69.536 68.868 -0.001 0.000 0.930 230 T HN 0.162 nan 8.240 nan 0.000 0.447 231 L N 4.265 125.487 121.223 -0.001 0.000 2.280 231 L HA 0.450 4.789 4.340 -0.003 0.000 0.287 231 L C 0.214 177.089 176.870 0.009 0.000 1.023 231 L CA -0.522 54.322 54.840 0.007 0.000 0.819 231 L CB 0.810 42.866 42.059 -0.006 0.000 1.212 231 L HN 0.512 nan 8.230 nan 0.000 0.420 232 K N 2.035 122.445 120.400 0.017 0.000 2.336 232 K HA 0.000 4.319 4.320 -0.003 0.000 0.262 232 K C 1.126 177.731 176.600 0.009 0.000 0.992 232 K CA 0.387 56.682 56.287 0.014 0.000 0.927 232 K CB 0.523 33.035 32.500 0.019 0.000 0.956 232 K HN 0.681 nan 8.250 nan 0.000 0.495 233 E N 0.020 120.225 120.200 0.008 0.000 2.209 233 E HA -0.218 4.130 4.350 -0.003 0.000 0.196 233 E C 0.865 177.468 176.600 0.005 0.000 0.993 233 E CA 1.724 58.128 56.400 0.007 0.000 0.819 233 E CB -0.303 29.401 29.700 0.007 0.000 0.745 233 E HN 0.706 nan 8.360 nan 0.000 0.477 234 T N -1.837 112.720 114.554 0.005 0.000 3.100 234 T HA 0.081 4.429 4.350 -0.003 0.000 0.253 234 T C 0.512 175.209 174.700 -0.004 0.000 1.118 234 T CA -0.133 61.968 62.100 0.001 0.000 1.058 234 T CB 0.038 68.906 68.868 0.002 0.000 0.953 234 T HN 0.088 nan 8.240 nan 0.000 0.515 235 E N 1.688 121.886 120.200 -0.003 0.000 2.242 235 E HA 0.467 4.816 4.350 -0.003 0.000 0.275 235 E C -0.231 176.355 176.600 -0.024 0.000 1.002 235 E CA -0.816 55.580 56.400 -0.008 0.000 0.841 235 E CB 1.199 30.907 29.700 0.014 0.000 1.109 235 E HN 0.488 nan 8.360 nan 0.000 0.394 236 K N 2.276 122.644 120.400 -0.052 0.000 2.444 236 K HA 0.693 5.012 4.320 -0.003 0.000 0.252 236 K C -1.169 175.352 176.600 -0.133 0.000 0.993 236 K CA -0.792 55.438 56.287 -0.095 0.000 0.847 236 K CB 1.990 34.413 32.500 -0.127 0.000 1.340 236 K HN 0.536 nan 8.250 nan 0.000 0.446 237 I N 0.429 120.888 120.570 -0.184 0.000 2.894 237 I HA 0.302 4.470 4.170 -0.003 0.000 0.302 237 I C -1.430 174.470 176.117 -0.362 0.000 1.188 237 I CA -0.519 60.646 61.300 -0.224 0.000 1.014 237 I CB 2.874 40.811 38.000 -0.104 0.000 1.242 237 I HN 0.787 nan 8.210 nan 0.000 0.430 238 T N 5.276 119.527 114.554 -0.504 0.000 2.794 238 T HA 0.513 4.862 4.350 -0.003 0.000 0.280 238 T C -0.778 173.694 174.700 -0.381 0.000 0.987 238 T CA -0.386 61.365 62.100 -0.581 0.000 0.993 238 T CB 1.496 69.734 68.868 -1.050 0.000 0.939 238 T HN 0.250 nan 8.240 nan 0.000 0.449 239 V N 3.022 122.819 119.914 -0.195 0.000 2.384 239 V HA 0.404 4.523 4.120 -0.003 0.000 0.287 239 V C -0.030 176.009 176.094 -0.090 0.000 1.020 239 V CA -0.815 61.405 62.300 -0.134 0.000 0.850 239 V CB 1.123 32.916 31.823 -0.049 0.000 0.987 239 V HN 1.025 nan 8.190 nan 0.000 0.436 240 C N 3.843 123.003 119.300 -0.233 0.000 2.411 240 C HA 0.865 5.323 4.460 -0.003 0.000 0.330 240 C C 1.241 176.213 174.990 -0.031 0.000 1.224 240 C CA -0.252 58.666 59.018 -0.166 0.000 1.770 240 C CB 1.078 28.468 27.740 -0.583 0.000 2.297 240 C HN 1.061 nan 8.230 nan 0.000 0.507 241 G N 1.159 109.989 108.800 0.051 0.000 2.882 241 G HA2 0.410 4.368 3.960 -0.003 0.000 0.164 241 G HA3 0.410 4.368 3.960 -0.003 0.000 0.164 241 G C -0.826 174.061 174.900 -0.022 0.000 1.429 241 G CA -0.213 44.917 45.100 0.049 0.000 1.059 241 G HN 0.730 nan 8.290 nan 0.000 0.581 242 D N -0.242 120.056 120.400 -0.170 0.000 2.423 242 D HA 0.320 4.958 4.640 -0.003 0.000 0.238 242 D C 1.293 177.384 176.300 -0.347 0.000 1.142 242 D CA 0.615 54.421 54.000 -0.324 0.000 0.884 242 D CB 1.356 41.939 40.800 -0.362 0.000 1.199 242 D HN 0.376 nan 8.370 nan 0.000 0.438 243 T N -2.794 111.623 114.554 -0.229 0.000 2.987 243 T HA -0.020 4.328 4.350 -0.003 0.000 0.248 243 T C 0.457 175.184 174.700 0.045 0.000 0.997 243 T CA -0.175 61.901 62.100 -0.039 0.000 1.013 243 T CB -0.065 68.865 68.868 0.103 0.000 1.077 243 T HN 0.462 nan 8.240 nan 0.000 0.483 244 H N 1.772 120.844 119.070 0.004 0.000 2.692 244 H HA -0.139 4.415 4.556 -0.003 0.000 0.316 244 H C 1.487 176.851 175.328 0.059 0.000 1.176 244 H CA 0.945 57.002 56.048 0.015 0.000 1.142 244 H CB -1.875 27.954 29.762 0.112 0.000 1.475 244 H HN 0.961 nan 8.280 nan 0.000 0.423 245 G N 0.543 109.445 108.800 0.170 0.000 2.168 245 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.257 245 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.257 245 G C 0.427 175.508 174.900 0.302 0.000 0.997 245 G CA 0.550 45.767 45.100 0.196 0.000 0.708 245 G HN 0.603 nan 8.290 nan 0.000 0.520 246 Q N -0.448 119.518 119.800 0.276 0.000 3.006 246 Q HA 0.434 4.773 4.340 -0.003 0.000 0.260 246 Q C 1.173 177.340 176.000 0.277 0.000 1.356 246 Q CA -0.772 55.224 55.803 0.322 0.000 1.070 246 Q CB 0.014 28.910 28.738 0.263 0.000 1.507 246 Q HN 0.447 nan 8.270 nan 0.000 0.568 247 F N 0.737 120.773 119.950 0.143 0.000 2.126 247 F HA -0.263 4.262 4.527 -0.003 0.000 0.299 247 F C 1.047 176.702 175.800 -0.242 0.000 1.096 247 F CA 1.644 59.570 58.000 -0.124 0.000 1.255 247 F CB 0.059 38.866 39.000 -0.322 0.000 0.997 247 F HN 0.385 nan 8.300 nan 0.000 0.479 248 Y N 0.460 120.699 120.300 -0.102 0.000 2.274 248 Y HA -0.205 4.343 4.550 -0.003 0.000 0.290 248 Y C 2.394 178.231 175.900 -0.106 0.000 1.145 248 Y CA 1.491 59.495 58.100 -0.160 0.000 1.203 248 Y CB -0.711 37.735 38.460 -0.023 0.000 0.984 248 Y HN 0.087 nan 8.280 nan 0.000 0.533 249 D N -0.286 120.187 120.400 0.121 0.000 2.149 249 D HA -0.120 4.519 4.640 -0.003 0.000 0.201 249 D C 2.167 178.448 176.300 -0.033 0.000 0.972 249 D CA 0.709 54.797 54.000 0.146 0.000 0.835 249 D CB -0.382 40.591 40.800 0.288 0.000 0.966 249 D HN 0.258 nan 8.370 nan 0.000 0.476 250 L N 1.098 122.229 121.223 -0.154 0.000 2.012 250 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 250 L C 2.192 178.714 176.870 -0.580 0.000 1.073 250 L CA 1.438 56.054 54.840 -0.372 0.000 0.748 250 L CB -0.616 41.229 42.059 -0.357 0.000 0.891 250 L HN -0.013 nan 8.230 nan 0.000 0.431 251 L N -0.441 120.459 121.223 -0.539 0.000 2.083 251 L HA -0.228 4.110 4.340 -0.003 0.000 0.209 251 L C 2.376 179.138 176.870 -0.181 0.000 1.083 251 L CA 1.519 56.158 54.840 -0.334 0.000 0.752 251 L CB -0.826 41.004 42.059 -0.382 0.000 0.899 251 L HN 0.435 nan 8.230 nan 0.000 0.433 252 N N 0.846 119.440 118.700 -0.178 0.000 2.120 252 N HA -0.170 4.568 4.740 -0.003 0.000 0.188 252 N C 1.773 177.130 175.510 -0.255 0.000 1.024 252 N CA 1.318 54.288 53.050 -0.133 0.000 0.852 252 N CB -0.124 38.330 38.487 -0.056 0.000 1.003 252 N HN 0.236 nan 8.380 nan 0.000 0.424 253 I N -0.498 119.816 120.570 -0.427 0.000 2.208 253 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 253 I C 1.384 177.371 176.117 -0.218 0.000 1.097 253 I CA 0.867 61.867 61.300 -0.499 0.000 1.363 253 I CB -0.349 37.336 38.000 -0.525 0.000 1.051 253 I HN 0.069 nan 8.210 nan 0.000 0.413 254 F N 1.176 121.029 119.950 -0.162 0.000 2.293 254 F HA -0.131 4.394 4.527 -0.003 0.000 0.300 254 F C 2.460 178.211 175.800 -0.081 0.000 1.086 254 F CA 0.991 58.915 58.000 -0.128 0.000 1.375 254 F CB -0.897 38.008 39.000 -0.158 0.000 1.045 254 F HN 0.117 nan 8.300 nan 0.000 0.516 255 E N 0.152 120.407 120.200 0.092 0.000 2.046 255 E HA -0.129 4.220 4.350 -0.003 0.000 0.190 255 E C 2.287 178.916 176.600 0.049 0.000 0.982 255 E CA 0.917 57.352 56.400 0.057 0.000 0.800 255 E CB -0.277 29.445 29.700 0.035 0.000 0.756 255 E HN 0.306 nan 8.360 nan 0.000 0.449 256 L N 0.370 121.607 121.223 0.024 0.000 2.141 256 L HA -0.100 4.238 4.340 -0.003 0.000 0.209 256 L C 1.932 178.866 176.870 0.107 0.000 1.094 256 L CA 0.883 55.767 54.840 0.074 0.000 0.763 256 L CB -0.114 42.004 42.059 0.098 0.000 0.908 256 L HN 0.121 nan 8.230 nan 0.000 0.437 257 N N -0.637 118.092 118.700 0.048 0.000 2.159 257 N HA 0.198 4.936 4.740 -0.003 0.000 0.217 257 N C 0.107 175.653 175.510 0.060 0.000 1.223 257 N CA 0.681 53.751 53.050 0.033 0.000 0.896 257 N CB 1.087 39.429 38.487 -0.242 0.000 1.064 257 N HN 0.221 nan 8.380 nan 0.000 0.518 258 G N 0.658 109.511 108.800 0.088 0.000 2.785 258 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.686 258 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.686 258 G C -0.731 174.193 174.900 0.039 0.000 1.155 258 G CA -0.512 44.618 45.100 0.051 0.000 0.760 258 G HN 0.197 nan 8.290 nan 0.000 0.624 259 L N 2.596 123.756 121.223 -0.106 0.000 2.499 259 L HA 0.190 4.528 4.340 -0.003 0.000 0.281 259 L C -1.249 175.414 176.870 -0.345 0.000 1.234 259 L CA -1.135 53.477 54.840 -0.380 0.000 0.839 259 L CB 0.269 42.173 42.059 -0.259 0.000 1.104 259 L HN 0.401 nan 8.230 nan 0.000 0.500 260 P HA 0.122 nan 4.420 nan 0.000 0.270 260 P C -0.721 176.257 177.300 -0.536 0.000 1.223 260 P CA -0.118 62.776 63.100 -0.343 0.000 0.785 260 P CB 1.102 32.471 31.700 -0.553 0.000 0.923 261 S N -0.661 114.655 115.700 -0.640 0.000 2.660 261 S HA 0.190 4.659 4.470 -0.003 0.000 0.264 261 S C 0.322 174.458 174.600 -0.774 0.000 1.131 261 S CA -0.699 56.812 58.200 -1.148 0.000 0.846 261 S CB 0.139 62.993 63.200 -0.576 0.000 1.151 261 S HN 0.206 nan 8.310 nan 0.000 0.486 262 E N 0.998 120.804 120.200 -0.656 0.000 2.418 262 E HA 0.065 4.414 4.350 -0.003 0.000 0.197 262 E C 1.383 177.591 176.600 -0.653 0.000 1.026 262 E CA 1.377 57.300 56.400 -0.795 0.000 0.862 262 E CB -0.220 29.200 29.700 -0.468 0.000 0.799 262 E HN 0.778 nan 8.360 nan 0.000 0.518 263 T N -3.268 111.064 114.554 -0.370 0.000 3.084 263 T HA 0.132 4.481 4.350 -0.003 0.000 0.270 263 T C 0.396 174.982 174.700 -0.190 0.000 1.008 263 T CA -0.532 61.428 62.100 -0.234 0.000 0.900 263 T CB -0.094 68.681 68.868 -0.154 0.000 1.084 263 T HN -0.019 nan 8.240 nan 0.000 0.538 264 N N 2.286 120.855 118.700 -0.218 0.000 2.791 264 N HA 0.309 5.047 4.740 -0.003 0.000 0.265 264 N C -3.226 172.220 175.510 -0.107 0.000 1.580 264 N CA -1.491 51.453 53.050 -0.177 0.000 0.809 264 N CB 1.489 39.892 38.487 -0.139 0.000 1.178 264 N HN 0.158 nan 8.380 nan 0.000 0.499 265 P HA 0.212 nan 4.420 nan 0.000 0.278 265 P C -1.270 176.016 177.300 -0.024 0.000 1.238 265 P CA 0.223 63.373 63.100 0.083 0.000 0.794 265 P CB 0.626 32.423 31.700 0.162 0.000 0.955 266 Y N 0.684 120.977 120.300 -0.012 0.000 2.562 266 Y HA 0.581 5.129 4.550 -0.003 0.000 0.343 266 Y C 0.233 176.035 175.900 -0.163 0.000 1.025 266 Y CA -0.664 57.344 58.100 -0.154 0.000 1.082 266 Y CB 1.652 40.016 38.460 -0.160 0.000 1.264 266 Y HN 0.133 nan 8.280 nan 0.000 0.478 267 I N 2.442 122.972 120.570 -0.068 0.000 2.466 267 I HA 0.313 4.481 4.170 -0.003 0.000 0.289 267 I C -1.505 174.520 176.117 -0.154 0.000 1.026 267 I CA -0.621 60.667 61.300 -0.019 0.000 1.078 267 I CB 1.535 39.535 38.000 0.000 0.000 1.249 267 I HN 0.362 nan 8.210 nan 0.000 0.429 268 F N 4.086 124.058 119.950 0.038 0.000 2.375 268 F HA 0.293 4.819 4.527 -0.003 0.000 0.361 268 F C 0.806 176.757 175.800 0.253 0.000 1.117 268 F CA -0.575 57.522 58.000 0.163 0.000 1.037 268 F CB 0.916 40.031 39.000 0.192 0.000 1.192 268 F HN 0.394 nan 8.300 nan 0.000 0.452 269 N N 3.202 122.042 118.700 0.232 0.000 3.259 269 N HA 0.351 5.090 4.740 -0.003 0.000 0.308 269 N C 0.277 175.812 175.510 0.042 0.000 1.334 269 N CA 0.684 53.818 53.050 0.140 0.000 1.202 269 N CB -0.319 38.230 38.487 0.104 0.000 1.485 269 N HN 0.873 nan 8.380 nan 0.000 0.549 270 G N 0.884 109.524 108.800 -0.267 0.000 2.756 270 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.678 270 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.678 270 G C -0.816 173.355 174.900 -1.216 0.000 1.349 270 G CA -0.428 44.099 45.100 -0.955 0.000 0.847 270 G HN 0.460 nan 8.290 nan 0.000 0.548 271 D N -1.337 118.268 120.400 -1.325 0.000 2.812 271 D HA -0.146 4.493 4.640 -0.003 0.000 0.237 271 D C 0.876 176.640 176.300 -0.893 0.000 1.162 271 D CA 1.712 55.122 54.000 -0.984 0.000 0.740 271 D CB -1.175 39.150 40.800 -0.792 0.000 1.000 271 D HN 0.667 nan 8.370 nan 0.000 0.416 272 F N -1.081 118.628 119.950 -0.402 0.000 2.619 272 F HA 0.150 4.676 4.527 -0.003 0.000 0.293 272 F C 1.648 177.281 175.800 -0.278 0.000 1.119 272 F CA -0.004 57.808 58.000 -0.313 0.000 1.445 272 F CB -0.026 38.783 39.000 -0.317 0.000 1.119 272 F HN 0.170 nan 8.300 nan 0.000 0.573 273 V N -3.169 116.636 119.914 -0.181 0.000 3.158 273 V HA 0.709 4.828 4.120 -0.003 0.000 0.315 273 V C -0.918 175.211 176.094 0.059 0.000 1.148 273 V CA -1.122 61.078 62.300 -0.166 0.000 1.042 273 V CB 1.717 33.131 31.823 -0.681 0.000 1.101 273 V HN 0.080 nan 8.190 nan 0.000 0.448 274 D N 0.318 120.810 120.400 0.153 0.000 10.737 274 D HA -0.044 4.594 4.640 -0.003 0.000 0.342 274 D C 0.762 177.106 176.300 0.074 0.000 3.138 274 D CA 0.737 54.865 54.000 0.214 0.000 2.684 274 D CB -0.140 40.819 40.800 0.264 0.000 1.221 274 D HN 1.035 nan 8.370 nan 0.000 0.944 275 R N -1.642 118.884 120.500 0.043 0.000 1.364 275 R HA -0.178 4.160 4.340 -0.003 0.000 0.054 275 R C 1.023 177.276 176.300 -0.078 0.000 0.950 275 R CA 2.155 58.198 56.100 -0.095 0.000 1.972 275 R CB -1.869 28.217 30.300 -0.358 0.000 0.282 275 R HN 0.689 nan 8.270 nan 0.000 0.723 276 G N -0.339 108.454 108.800 -0.012 0.000 2.476 276 G HA2 0.413 4.371 3.960 -0.003 0.000 0.286 276 G HA3 0.413 4.371 3.960 -0.003 0.000 0.286 276 G C 0.295 175.163 174.900 -0.054 0.000 1.177 276 G CA 0.151 45.237 45.100 -0.022 0.000 0.870 276 G HN 0.183 nan 8.290 nan 0.000 0.528 277 S N -0.147 115.383 115.700 -0.284 0.000 2.575 277 S HA 0.204 4.673 4.470 -0.003 0.000 0.237 277 S C -0.271 173.956 174.600 -0.620 0.000 0.975 277 S CA -0.265 57.711 58.200 -0.372 0.000 0.960 277 S CB -0.126 62.742 63.200 -0.554 0.000 0.822 277 S HN 0.473 nan 8.310 nan 0.000 0.472 278 F N 0.409 120.435 119.950 0.127 0.000 2.881 278 F HA 0.398 4.923 4.527 -0.003 0.000 0.343 278 F C 1.589 177.403 175.800 0.022 0.000 1.233 278 F CA -0.523 57.513 58.000 0.060 0.000 1.262 278 F CB -0.249 38.815 39.000 0.105 0.000 0.980 278 F HN -0.029 nan 8.300 nan 0.000 0.506 279 S N 0.095 115.884 115.700 0.148 0.000 2.370 279 S HA -0.141 4.327 4.470 -0.003 0.000 0.226 279 S C 2.293 176.962 174.600 0.115 0.000 1.033 279 S CA 1.391 59.675 58.200 0.141 0.000 1.011 279 S CB -0.151 63.194 63.200 0.240 0.000 0.852 279 S HN 0.305 nan 8.310 nan 0.000 0.457 280 V N 1.426 121.415 119.914 0.126 0.000 2.427 280 V HA -0.151 3.967 4.120 -0.003 0.000 0.248 280 V C 2.265 178.314 176.094 -0.076 0.000 1.051 280 V CA 1.727 64.087 62.300 0.101 0.000 1.048 280 V CB -0.670 31.209 31.823 0.093 0.000 0.666 280 V HN 0.382 nan 8.190 nan 0.000 0.456 281 E N -0.082 119.905 120.200 -0.355 0.000 2.072 281 E HA -0.139 4.209 4.350 -0.003 0.000 0.191 281 E C 2.160 178.603 176.600 -0.261 0.000 0.985 281 E CA 1.175 57.040 56.400 -0.891 0.000 0.801 281 E CB -0.498 28.301 29.700 -1.502 0.000 0.750 281 E HN 0.392 nan 8.360 nan 0.000 0.452 282 V N 0.917 120.841 119.914 0.018 0.000 2.233 282 V HA -0.260 3.859 4.120 -0.003 0.000 0.247 282 V C 2.197 178.281 176.094 -0.016 0.000 1.050 282 V CA 1.670 64.050 62.300 0.133 0.000 1.010 282 V CB -0.435 31.445 31.823 0.095 0.000 0.637 282 V HN 0.245 nan 8.190 nan 0.000 0.444 283 I N -0.561 119.950 120.570 -0.099 0.000 2.226 283 I HA -0.189 3.980 4.170 -0.003 0.000 0.245 283 I C 2.075 178.056 176.117 -0.227 0.000 1.100 283 I CA 1.570 62.688 61.300 -0.302 0.000 1.374 283 I CB -0.398 37.449 38.000 -0.256 0.000 1.057 283 I HN 0.174 nan 8.210 nan 0.000 0.413 284 L N -0.795 120.500 121.223 0.120 0.000 2.156 284 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 284 L C 2.293 179.318 176.870 0.259 0.000 1.095 284 L CA 1.432 56.459 54.840 0.311 0.000 0.770 284 L CB -0.884 41.459 42.059 0.473 0.000 0.914 284 L HN 0.194 nan 8.230 nan 0.000 0.439 285 T N 0.216 114.923 114.554 0.255 0.000 2.777 285 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 285 T C 1.978 176.777 174.700 0.165 0.000 1.040 285 T CA 1.093 63.339 62.100 0.244 0.000 1.141 285 T CB -0.183 68.963 68.868 0.463 0.000 0.868 285 T HN 0.175 nan 8.240 nan 0.000 0.444 286 L N -0.187 121.074 121.223 0.063 0.000 2.046 286 L HA -0.052 4.286 4.340 -0.003 0.000 0.208 286 L C 2.429 179.400 176.870 0.169 0.000 1.077 286 L CA 1.230 56.104 54.840 0.057 0.000 0.747 286 L CB -0.612 41.265 42.059 -0.304 0.000 0.896 286 L HN 0.181 nan 8.230 nan 0.000 0.432 287 F N 0.549 120.555 119.950 0.093 0.000 2.095 287 F HA -0.125 4.400 4.527 -0.003 0.000 0.298 287 F C 2.552 178.350 175.800 -0.003 0.000 1.104 287 F CA 1.025 59.073 58.000 0.079 0.000 1.232 287 F CB -1.711 37.352 39.000 0.105 0.000 0.987 287 F HN 0.029 nan 8.300 nan 0.000 0.475 288 G N -0.444 108.450 108.800 0.156 0.000 2.491 288 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.218 288 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.218 288 G C 1.670 176.440 174.900 -0.218 0.000 1.180 288 G CA 0.914 45.988 45.100 -0.042 0.000 0.774 288 G HN 0.255 nan 8.290 nan 0.000 0.562 289 F N 1.168 120.955 119.950 -0.271 0.000 2.171 289 F HA 0.051 4.576 4.527 -0.003 0.000 0.300 289 F C 2.529 178.010 175.800 -0.531 0.000 1.090 289 F CA 1.401 59.041 58.000 -0.601 0.000 1.293 289 F CB -0.265 37.947 39.000 -1.313 0.000 1.013 289 F HN 0.063 nan 8.300 nan 0.000 0.486 290 K N 0.977 121.327 120.400 -0.083 0.000 2.032 290 K HA -0.163 4.156 4.320 -0.003 0.000 0.209 290 K C 1.907 178.558 176.600 0.085 0.000 1.048 290 K CA 1.579 58.004 56.287 0.229 0.000 0.927 290 K CB -0.788 31.938 32.500 0.377 0.000 0.712 290 K HN 0.279 nan 8.250 nan 0.000 0.441 291 L N -0.111 121.110 121.223 -0.004 0.000 2.056 291 L HA -0.144 4.194 4.340 -0.003 0.000 0.207 291 L C 2.311 179.099 176.870 -0.138 0.000 1.078 291 L CA 0.683 55.477 54.840 -0.076 0.000 0.749 291 L CB -0.488 41.503 42.059 -0.114 0.000 0.901 291 L HN 0.192 nan 8.230 nan 0.000 0.433 292 L N -0.813 120.279 121.223 -0.217 0.000 2.027 292 L HA -0.160 4.179 4.340 -0.003 0.000 0.206 292 L C 0.308 176.852 176.870 -0.543 0.000 1.074 292 L CA 1.813 56.389 54.840 -0.440 0.000 0.745 292 L CB -0.224 41.476 42.059 -0.599 0.000 0.898 292 L HN 0.148 nan 8.230 nan 0.000 0.433 293 Y N -0.554 119.777 120.300 0.051 0.000 2.562 293 Y HA 0.349 4.897 4.550 -0.003 0.000 0.363 293 Y C -1.618 174.362 175.900 0.134 0.000 0.991 293 Y CA -2.402 55.769 58.100 0.119 0.000 1.121 293 Y CB -0.144 38.416 38.460 0.167 0.000 1.159 293 Y HN 0.093 nan 8.280 nan 0.000 0.651 294 P HA -0.207 nan 4.420 nan 0.000 0.217 294 P C 0.527 177.870 177.300 0.071 0.000 1.148 294 P CA 1.732 64.901 63.100 0.114 0.000 0.834 294 P CB 0.548 32.284 31.700 0.059 0.000 0.783 295 D N -2.257 118.183 120.400 0.067 0.000 2.349 295 D HA -0.023 4.616 4.640 -0.003 0.000 0.215 295 D C 0.703 176.760 176.300 -0.406 0.000 1.016 295 D CA 0.759 54.684 54.000 -0.125 0.000 0.870 295 D CB -0.224 40.455 40.800 -0.201 0.000 0.917 295 D HN 0.433 nan 8.370 nan 0.000 0.524 296 H N -1.794 117.266 119.070 -0.017 0.000 3.297 296 H HA 0.238 4.793 4.556 -0.003 0.000 0.254 296 H C -1.040 174.248 175.328 -0.066 0.000 1.192 296 H CA -0.308 55.723 56.048 -0.028 0.000 1.058 296 H CB 0.590 30.386 29.762 0.057 0.000 1.777 296 H HN -0.105 nan 8.280 nan 0.000 0.696 297 F N 1.506 121.270 119.950 -0.310 0.000 2.612 297 F HA 0.403 4.929 4.527 -0.003 0.000 0.332 297 F C -1.162 174.527 175.800 -0.184 0.000 1.167 297 F CA -0.564 57.397 58.000 -0.065 0.000 0.970 297 F CB 0.773 39.875 39.000 0.170 0.000 1.234 297 F HN 0.064 nan 8.300 nan 0.000 0.453 298 H N 5.638 124.666 119.070 -0.071 0.000 2.538 298 H HA 0.714 5.268 4.556 -0.003 0.000 0.353 298 H C -1.084 174.265 175.328 0.035 0.000 1.109 298 H CA -0.810 55.267 56.048 0.049 0.000 1.192 298 H CB 2.090 31.878 29.762 0.043 0.000 1.555 298 H HN 0.488 nan 8.280 nan 0.000 0.518 299 L N 3.989 125.382 121.223 0.284 0.000 2.385 299 L HA 0.462 4.800 4.340 -0.003 0.000 0.273 299 L C -0.971 176.114 176.870 0.359 0.000 0.990 299 L CA -0.576 54.456 54.840 0.319 0.000 0.821 299 L CB 1.766 43.977 42.059 0.252 0.000 1.279 299 L HN 0.356 nan 8.230 nan 0.000 0.412 300 L N 2.462 123.917 121.223 0.386 0.000 2.334 300 L HA 0.582 4.920 4.340 -0.003 0.000 0.273 300 L C 0.108 177.084 176.870 0.177 0.000 1.013 300 L CA -0.759 54.225 54.840 0.239 0.000 0.816 300 L CB 2.208 44.352 42.059 0.143 0.000 1.278 300 L HN 0.588 nan 8.230 nan 0.000 0.431 301 R N 0.233 120.783 120.500 0.084 0.000 2.543 301 R HA 0.457 4.796 4.340 -0.003 0.000 0.277 301 R C -0.097 176.048 176.300 -0.259 0.000 1.074 301 R CA 0.041 56.105 56.100 -0.060 0.000 1.076 301 R CB 1.063 31.365 30.300 0.002 0.000 0.993 301 R HN 0.843 nan 8.270 nan 0.000 0.459 302 G N 0.997 109.470 108.800 -0.545 0.000 2.735 302 G HA2 0.054 4.012 3.960 -0.003 0.000 0.301 302 G HA3 0.054 4.012 3.960 -0.003 0.000 0.301 302 G C 0.325 174.861 174.900 -0.606 0.000 1.279 302 G CA -0.700 43.874 45.100 -0.876 0.000 1.019 302 G HN 0.796 nan 8.290 nan 0.000 0.497 303 N N -0.767 117.536 118.700 -0.663 0.000 2.364 303 N HA -0.154 4.585 4.740 -0.003 0.000 0.183 303 N C 0.947 176.227 175.510 -0.384 0.000 1.022 303 N CA 1.136 53.802 53.050 -0.640 0.000 0.883 303 N CB -0.275 37.294 38.487 -1.531 0.000 0.965 303 N HN 0.619 nan 8.380 nan 0.000 0.438 304 H N -0.117 118.755 119.070 -0.330 0.000 2.539 304 H HA 0.164 4.718 4.556 -0.003 0.000 0.267 304 H C -0.012 175.213 175.328 -0.172 0.000 0.982 304 H CA 0.154 56.120 56.048 -0.137 0.000 1.146 304 H CB 0.498 30.223 29.762 -0.063 0.000 1.382 304 H HN 0.272 nan 8.280 nan 0.000 0.577 305 E N 1.477 121.536 120.200 -0.234 0.000 2.325 305 E HA 0.075 4.423 4.350 -0.003 0.000 0.295 305 E C -0.101 176.554 176.600 0.093 0.000 1.461 305 E CA -0.234 55.957 56.400 -0.348 0.000 1.698 305 E CB 0.262 29.545 29.700 -0.695 0.000 1.496 305 E HN 0.345 nan 8.360 nan 0.000 0.474 306 T N -3.583 111.124 114.554 0.254 0.000 2.868 306 T HA 0.266 4.615 4.350 -0.003 0.000 0.306 306 T C 0.345 175.271 174.700 0.376 0.000 1.224 306 T CA -0.930 61.346 62.100 0.293 0.000 1.012 306 T CB 1.688 70.686 68.868 0.218 0.000 1.221 306 T HN -0.236 nan 8.240 nan 0.000 0.499 307 D N 1.175 121.779 120.400 0.341 0.000 2.077 307 D HA -0.116 4.523 4.640 -0.003 0.000 0.193 307 D C 1.931 178.414 176.300 0.306 0.000 0.989 307 D CA 1.259 55.485 54.000 0.376 0.000 0.831 307 D CB -0.447 40.523 40.800 0.283 0.000 0.979 307 D HN 0.556 nan 8.370 nan 0.000 0.449 308 N N 0.255 119.093 118.700 0.229 0.000 2.184 308 N HA -0.217 4.521 4.740 -0.003 0.000 0.188 308 N C 1.728 177.362 175.510 0.206 0.000 0.923 308 N CA 1.489 54.653 53.050 0.189 0.000 0.897 308 N CB -0.405 38.199 38.487 0.195 0.000 1.060 308 N HN 0.190 nan 8.380 nan 0.000 0.763 309 M N 0.308 120.072 119.600 0.273 0.000 2.132 309 M HA -0.064 4.415 4.480 -0.003 0.000 0.263 309 M C 1.675 178.217 176.300 0.404 0.000 1.065 309 M CA 1.199 56.711 55.300 0.353 0.000 1.122 309 M CB -1.279 31.424 32.600 0.171 0.000 1.365 309 M HN 0.274 nan 8.290 nan 0.000 0.411 310 N N 0.045 118.987 118.700 0.402 0.000 2.223 310 N HA -0.165 4.573 4.740 -0.003 0.000 0.185 310 N C 1.716 177.343 175.510 0.196 0.000 1.016 310 N CA 0.842 54.152 53.050 0.433 0.000 0.863 310 N CB -0.032 38.850 38.487 0.659 0.000 0.983 310 N HN 0.446 nan 8.380 nan 0.000 0.429 311 Q N 0.684 120.553 119.800 0.116 0.000 2.124 311 Q HA -0.080 4.258 4.340 -0.003 0.000 0.202 311 Q C 1.982 177.947 176.000 -0.059 0.000 0.977 311 Q CA 1.016 56.812 55.803 -0.011 0.000 0.850 311 Q CB -0.110 28.635 28.738 0.012 0.000 0.901 311 Q HN 0.580 nan 8.270 nan 0.000 0.429 312 I N -1.295 119.204 120.570 -0.119 0.000 2.628 312 I HA -0.122 4.046 4.170 -0.003 0.000 0.255 312 I C 1.017 176.895 176.117 -0.397 0.000 1.119 312 I CA 0.655 61.736 61.300 -0.365 0.000 1.448 312 I CB -0.019 37.523 38.000 -0.765 0.000 1.133 312 I HN 0.008 nan 8.210 nan 0.000 0.438 313 Y N 0.979 121.376 120.300 0.162 0.000 2.493 313 Y HA 0.374 4.923 4.550 -0.003 0.000 0.275 313 Y C 1.599 177.590 175.900 0.153 0.000 1.183 313 Y CA 0.214 58.417 58.100 0.172 0.000 1.258 313 Y CB 0.349 38.977 38.460 0.280 0.000 1.108 313 Y HN 0.272 nan 8.280 nan 0.000 0.521 314 G N -0.868 108.063 108.800 0.218 0.000 2.391 314 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.204 314 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.204 314 G C 0.992 176.022 174.900 0.216 0.000 1.012 314 G CA 0.200 45.419 45.100 0.199 0.000 0.651 314 G HN 0.289 nan 8.290 nan 0.000 0.494 315 F N 2.022 122.039 119.950 0.110 0.000 2.113 315 F HA 0.205 4.731 4.527 -0.003 0.000 0.297 315 F C 2.315 178.093 175.800 -0.036 0.000 1.103 315 F CA 2.322 60.367 58.000 0.075 0.000 1.248 315 F CB -0.196 38.916 39.000 0.186 0.000 0.999 315 F HN 0.352 nan 8.300 nan 0.000 0.475 316 E N -0.263 119.760 120.200 -0.295 0.000 2.085 316 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 316 E C 2.418 178.710 176.600 -0.512 0.000 0.994 316 E CA 1.353 57.274 56.400 -0.799 0.000 0.801 316 E CB -0.752 28.425 29.700 -0.871 0.000 0.743 316 E HN 0.512 nan 8.360 nan 0.000 0.453 317 G N 0.519 109.155 108.800 -0.273 0.000 2.422 317 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.218 317 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.218 317 G C 1.401 176.167 174.900 -0.224 0.000 1.140 317 G CA 0.711 45.716 45.100 -0.158 0.000 0.775 317 G HN 0.364 nan 8.290 nan 0.000 0.545 318 E N 0.005 120.022 120.200 -0.306 0.000 2.047 318 E HA -0.094 4.255 4.350 -0.003 0.000 0.191 318 E C 2.594 178.889 176.600 -0.508 0.000 0.987 318 E CA 1.007 57.026 56.400 -0.635 0.000 0.799 318 E CB -0.037 29.394 29.700 -0.449 0.000 0.752 318 E HN 0.243 nan 8.360 nan 0.000 0.449 319 V N 1.343 120.976 119.914 -0.468 0.000 2.427 319 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 319 V C 2.220 178.268 176.094 -0.075 0.000 1.051 319 V CA 1.790 63.957 62.300 -0.221 0.000 1.048 319 V CB -0.392 31.284 31.823 -0.246 0.000 0.666 319 V HN 0.216 nan 8.190 nan 0.000 0.456 320 K N 0.433 120.741 120.400 -0.153 0.000 2.026 320 K HA -0.135 4.183 4.320 -0.003 0.000 0.208 320 K C 2.320 178.862 176.600 -0.097 0.000 1.048 320 K CA 1.575 57.811 56.287 -0.085 0.000 0.929 320 K CB -0.436 32.004 32.500 -0.101 0.000 0.713 320 K HN 0.466 nan 8.250 nan 0.000 0.439 321 A N 1.522 124.240 122.820 -0.169 0.000 1.930 321 A HA -0.170 4.149 4.320 -0.003 0.000 0.217 321 A C 1.769 179.241 177.584 -0.188 0.000 1.175 321 A CA 1.516 53.463 52.037 -0.150 0.000 0.627 321 A CB -0.151 18.767 19.000 -0.136 0.000 0.815 321 A HN 0.197 nan 8.150 nan 0.000 0.443 322 K N -2.780 117.448 120.400 -0.286 0.000 2.284 322 K HA 0.196 4.514 4.320 -0.003 0.000 0.198 322 K C 0.290 176.549 176.600 -0.568 0.000 1.048 322 K CA 0.553 56.586 56.287 -0.423 0.000 0.987 322 K CB 0.128 32.303 32.500 -0.541 0.000 0.800 322 K HN 0.562 nan 8.250 nan 0.000 0.486 323 Y N -0.142 120.135 120.300 -0.038 0.000 3.118 323 Y HA 0.189 4.737 4.550 -0.003 0.000 0.255 323 Y C 0.681 176.574 175.900 -0.012 0.000 2.080 323 Y CA -0.798 57.297 58.100 -0.009 0.000 0.883 323 Y CB 0.107 38.595 38.460 0.047 0.000 1.413 323 Y HN -0.201 nan 8.280 nan 0.000 0.559 324 T N -2.027 112.661 114.554 0.224 0.000 2.907 324 T HA 0.644 4.992 4.350 -0.003 0.000 0.290 324 T C 0.729 175.501 174.700 0.121 0.000 1.066 324 T CA -0.308 61.861 62.100 0.115 0.000 1.012 324 T CB 1.615 70.532 68.868 0.081 0.000 1.184 324 T HN 0.624 nan 8.240 nan 0.000 0.522 325 A N -0.148 122.726 122.820 0.090 0.000 2.076 325 A HA -0.099 4.219 4.320 -0.003 0.000 0.220 325 A C 2.230 179.901 177.584 0.145 0.000 1.160 325 A CA 1.861 53.972 52.037 0.123 0.000 0.653 325 A CB -1.002 18.050 19.000 0.086 0.000 0.801 325 A HN 0.933 nan 8.150 nan 0.000 0.455 326 Q N -1.670 118.186 119.800 0.094 0.000 2.245 326 Q HA -0.097 4.241 4.340 -0.003 0.000 0.201 326 Q C 1.901 177.933 176.000 0.054 0.000 0.955 326 Q CA 1.449 57.289 55.803 0.063 0.000 0.870 326 Q CB -0.116 28.640 28.738 0.030 0.000 0.945 326 Q HN 0.577 nan 8.270 nan 0.000 0.461 327 M N -0.583 119.066 119.600 0.081 0.000 2.200 327 M HA -0.118 4.361 4.480 -0.003 0.000 0.265 327 M C 1.598 177.983 176.300 0.141 0.000 1.066 327 M CA 1.272 56.594 55.300 0.038 0.000 1.127 327 M CB -0.427 32.192 32.600 0.032 0.000 1.379 327 M HN 0.331 nan 8.290 nan 0.000 0.420 328 Y N 1.131 121.498 120.300 0.111 0.000 2.207 328 Y HA -0.210 4.338 4.550 -0.003 0.000 0.287 328 Y C 1.894 177.864 175.900 0.116 0.000 1.156 328 Y CA 2.054 60.229 58.100 0.125 0.000 1.182 328 Y CB -0.209 38.261 38.460 0.016 0.000 0.979 328 Y HN 0.340 nan 8.280 nan 0.000 0.521 329 E N -0.449 119.677 120.200 -0.123 0.000 2.107 329 E HA -0.158 4.190 4.350 -0.003 0.000 0.191 329 E C 2.158 178.649 176.600 -0.181 0.000 0.982 329 E CA 0.904 57.199 56.400 -0.174 0.000 0.809 329 E CB -0.507 29.177 29.700 -0.028 0.000 0.756 329 E HN 0.420 nan 8.360 nan 0.000 0.459 330 L N 0.518 121.654 121.223 -0.146 0.000 1.994 330 L HA -0.133 4.206 4.340 -0.003 0.000 0.208 330 L C 2.176 178.886 176.870 -0.266 0.000 1.071 330 L CA 1.543 56.267 54.840 -0.193 0.000 0.745 330 L CB -0.831 41.098 42.059 -0.216 0.000 0.892 330 L HN -0.071 nan 8.230 nan 0.000 0.431 331 F N -0.430 119.357 119.950 -0.272 0.000 2.065 331 F HA -0.285 4.241 4.527 -0.003 0.000 0.298 331 F C 3.023 178.390 175.800 -0.723 0.000 1.112 331 F CA 1.940 59.690 58.000 -0.418 0.000 1.212 331 F CB -1.330 37.527 39.000 -0.238 0.000 0.975 331 F HN 0.196 nan 8.300 nan 0.000 0.476 332 S N -0.344 115.102 115.700 -0.424 0.000 2.381 332 S HA -0.303 4.165 4.470 -0.003 0.000 0.230 332 S C 2.011 176.561 174.600 -0.083 0.000 1.052 332 S CA 2.151 60.186 58.200 -0.275 0.000 1.068 332 S CB -0.399 62.571 63.200 -0.384 0.000 0.918 332 S HN 0.533 nan 8.310 nan 0.000 0.448 333 E N -0.405 119.742 120.200 -0.088 0.000 2.152 333 E HA -0.047 4.301 4.350 -0.003 0.000 0.192 333 E C 2.149 178.813 176.600 0.107 0.000 0.983 333 E CA 1.142 57.550 56.400 0.013 0.000 0.818 333 E CB -0.091 29.615 29.700 0.010 0.000 0.758 333 E HN 0.413 nan 8.360 nan 0.000 0.467 334 V N 1.030 120.965 119.914 0.035 0.000 2.343 334 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 334 V C 1.951 178.261 176.094 0.360 0.000 1.051 334 V CA 1.418 63.783 62.300 0.108 0.000 1.036 334 V CB -0.531 31.231 31.823 -0.101 0.000 0.654 334 V HN 0.223 nan 8.190 nan 0.000 0.451 335 F N 0.986 121.100 119.950 0.273 0.000 2.154 335 F HA -0.173 4.353 4.527 -0.002 0.000 0.301 335 F C 2.483 178.378 175.800 0.159 0.000 1.087 335 F CA 1.188 59.352 58.000 0.273 0.000 1.274 335 F CB -1.122 38.032 39.000 0.258 0.000 1.009 335 F HN 0.338 nan 8.300 nan 0.000 0.485 336 E N -1.843 118.507 120.200 0.250 0.000 2.209 336 E HA -0.248 4.101 4.350 -0.003 0.000 0.196 336 E C 1.779 178.284 176.600 -0.159 0.000 0.993 336 E CA 1.411 57.797 56.400 -0.024 0.000 0.819 336 E CB -0.411 29.172 29.700 -0.194 0.000 0.745 336 E HN 0.525 nan 8.360 nan 0.000 0.477 337 W N 0.834 122.220 121.300 0.143 0.000 3.290 337 W HA 0.208 4.867 4.660 -0.003 0.000 0.287 337 W C 0.155 176.754 176.519 0.132 0.000 1.288 337 W CA -0.625 56.784 57.345 0.106 0.000 1.725 337 W CB 0.267 29.761 29.460 0.058 0.000 1.103 337 W HN -0.120 nan 8.180 nan 0.000 0.670 338 L N 2.986 124.421 121.223 0.353 0.000 2.559 338 L HA 0.021 4.359 4.340 -0.003 0.000 0.274 338 L C -1.714 175.294 176.870 0.230 0.000 1.205 338 L CA -1.469 53.555 54.840 0.307 0.000 0.907 338 L CB -0.172 42.074 42.059 0.311 0.000 1.153 338 L HN -0.418 nan 8.230 nan 0.000 0.490 339 P HA -0.024 nan 4.420 nan 0.000 0.269 339 P C 0.469 177.848 177.300 0.131 0.000 1.217 339 P CA 0.090 63.290 63.100 0.168 0.000 0.783 339 P CB 0.575 32.373 31.700 0.162 0.000 0.898 340 L N -0.001 121.284 121.223 0.104 0.000 2.463 340 L HA 0.399 4.738 4.340 -0.003 0.000 0.219 340 L C 0.908 177.819 176.870 0.068 0.000 1.088 340 L CA 0.354 55.242 54.840 0.080 0.000 0.849 340 L CB -0.043 42.064 42.059 0.080 0.000 1.012 340 L HN 0.379 nan 8.230 nan 0.000 0.468 341 A N -0.193 122.670 122.820 0.072 0.000 2.612 341 A HA 0.643 4.962 4.320 -0.003 0.000 0.293 341 A C -1.560 176.047 177.584 0.037 0.000 1.075 341 A CA -0.371 51.697 52.037 0.052 0.000 0.680 341 A CB 1.754 20.794 19.000 0.067 0.000 1.279 341 A HN 0.020 nan 8.150 nan 0.000 0.411 342 Q N -0.178 119.626 119.800 0.007 0.000 2.331 342 Q HA 0.587 4.926 4.340 -0.003 0.000 0.272 342 Q C -1.682 174.292 176.000 -0.044 0.000 1.062 342 Q CA -0.501 55.281 55.803 -0.036 0.000 0.806 342 Q CB 2.302 30.991 28.738 -0.082 0.000 1.312 342 Q HN 1.114 nan 8.270 nan 0.000 0.431 343 C N 5.799 125.069 119.300 -0.051 0.000 2.340 343 C HA 0.633 5.091 4.460 -0.003 0.000 0.323 343 C C -0.832 174.115 174.990 -0.072 0.000 1.260 343 C CA -0.602 58.386 59.018 -0.049 0.000 1.464 343 C CB 0.021 27.752 27.740 -0.016 0.000 2.156 343 C HN 0.756 nan 8.230 nan 0.000 0.476 344 I N 7.042 127.560 120.570 -0.087 0.000 2.331 344 I HA 0.316 4.484 4.170 -0.003 0.000 0.292 344 I C 0.649 176.730 176.117 -0.059 0.000 0.998 344 I CA 0.312 61.564 61.300 -0.080 0.000 1.267 344 I CB 0.775 38.721 38.000 -0.090 0.000 1.386 344 I HN 0.802 nan 8.210 nan 0.000 0.476 345 N N 4.753 123.428 118.700 -0.041 0.000 2.681 345 N HA -0.218 4.520 4.740 -0.003 0.000 0.250 345 N C 1.142 176.638 175.510 -0.023 0.000 1.133 345 N CA 1.356 54.391 53.050 -0.026 0.000 0.732 345 N CB -1.261 37.216 38.487 -0.018 0.000 1.107 345 N HN 1.085 nan 8.380 nan 0.000 0.559 346 G N -1.612 107.171 108.800 -0.028 0.000 2.166 346 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.260 346 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.260 346 G C 1.010 175.895 174.900 -0.025 0.000 0.986 346 G CA 1.135 46.221 45.100 -0.023 0.000 0.683 346 G HN 0.419 nan 8.290 nan 0.000 0.527 347 K N -1.252 119.125 120.400 -0.039 0.000 2.424 347 K HA 0.403 4.722 4.320 -0.003 0.000 0.198 347 K C 0.690 177.224 176.600 -0.111 0.000 1.190 347 K CA 0.694 56.957 56.287 -0.041 0.000 0.935 347 K CB 0.959 33.450 32.500 -0.016 0.000 1.087 347 K HN 0.380 nan 8.250 nan 0.000 0.524 348 V N 2.381 122.189 119.914 -0.177 0.000 2.588 348 V HA 0.404 4.522 4.120 -0.003 0.000 0.304 348 V C -0.948 175.026 176.094 -0.201 0.000 1.042 348 V CA -1.092 60.993 62.300 -0.358 0.000 0.877 348 V CB 2.044 33.554 31.823 -0.522 0.000 0.996 348 V HN 0.011 nan 8.190 nan 0.000 0.425 349 L N 6.235 127.366 121.223 -0.153 0.000 2.322 349 L HA 0.717 5.056 4.340 -0.003 0.000 0.281 349 L C -0.773 176.058 176.870 -0.065 0.000 1.014 349 L CA 0.055 54.865 54.840 -0.049 0.000 0.815 349 L CB 1.407 43.510 42.059 0.072 0.000 1.247 349 L HN 0.565 nan 8.230 nan 0.000 0.421 350 I N 6.937 127.479 120.570 -0.046 0.000 2.436 350 I HA 0.557 4.725 4.170 -0.003 0.000 0.289 350 I C -0.367 175.738 176.117 -0.020 0.000 1.010 350 I CA -0.541 60.737 61.300 -0.037 0.000 1.098 350 I CB 1.734 39.711 38.000 -0.037 0.000 1.266 350 I HN 0.644 nan 8.210 nan 0.000 0.434 351 M N 4.081 123.662 119.600 -0.031 0.000 2.578 351 M HA 0.362 4.840 4.480 -0.003 0.000 0.276 351 M C -0.232 176.043 176.300 -0.043 0.000 1.245 351 M CA -0.521 54.760 55.300 -0.033 0.000 0.871 351 M CB 1.746 34.297 32.600 -0.081 0.000 1.722 351 M HN 0.620 nan 8.290 nan 0.000 0.473 352 H N 2.039 121.031 119.070 -0.130 0.000 2.299 352 H HA 0.196 4.750 4.556 -0.002 0.000 0.302 352 H C 1.418 176.618 175.328 -0.213 0.000 1.078 352 H CA 3.468 59.417 56.048 -0.166 0.000 1.323 352 H CB 0.010 29.628 29.762 -0.240 0.000 1.381 352 H HN 0.868 nan 8.280 nan 0.000 0.498 353 G N -1.718 106.842 108.800 -0.401 0.000 2.664 353 G HA2 0.436 4.394 3.960 -0.003 0.000 0.216 353 G HA3 0.436 4.394 3.960 -0.003 0.000 0.216 353 G C 0.528 175.296 174.900 -0.220 0.000 1.243 353 G CA 0.473 45.252 45.100 -0.535 0.000 0.859 353 G HN 0.834 nan 8.290 nan 0.000 0.574 354 G N -1.370 107.292 108.800 -0.230 0.000 2.441 354 G HA2 0.355 4.313 3.960 -0.003 0.000 0.225 354 G HA3 0.355 4.313 3.960 -0.003 0.000 0.225 354 G C -0.592 173.849 174.900 -0.766 0.000 1.200 354 G CA -0.460 44.498 45.100 -0.237 0.000 0.947 354 G HN 0.323 nan 8.290 nan 0.000 0.484 355 L N -0.617 119.766 121.223 -1.401 0.000 2.859 355 L HA 0.620 4.958 4.340 -0.003 0.000 0.181 355 L C 0.116 176.157 176.870 -1.382 0.000 1.196 355 L CA -0.451 53.392 54.840 -1.661 0.000 1.062 355 L CB 0.077 41.191 42.059 -1.576 0.000 1.961 355 L HN 0.377 nan 8.230 nan 0.000 0.507 356 F N -1.580 118.096 119.950 -0.457 0.000 2.541 356 F HA 0.198 4.723 4.527 -0.003 0.000 0.331 356 F C 1.081 176.845 175.800 -0.061 0.000 1.057 356 F CA -0.586 57.309 58.000 -0.175 0.000 0.975 356 F CB 1.469 40.408 39.000 -0.102 0.000 1.246 356 F HN 0.345 nan 8.300 nan 0.000 0.484 357 S N -1.315 114.502 115.700 0.195 0.000 2.593 357 S HA 0.237 4.706 4.470 -0.003 0.000 0.217 357 S C -0.238 174.440 174.600 0.131 0.000 0.966 357 S CA -0.059 58.224 58.200 0.138 0.000 0.914 357 S CB -0.758 62.507 63.200 0.108 0.000 0.776 357 S HN 0.641 nan 8.310 nan 0.000 0.523 358 E N 0.912 121.207 120.200 0.159 0.000 2.340 358 E HA 0.519 4.868 4.350 -0.003 0.000 0.273 358 E C -1.528 175.144 176.600 0.121 0.000 0.891 358 E CA -0.867 55.599 56.400 0.109 0.000 0.757 358 E CB 0.888 30.630 29.700 0.069 0.000 1.231 358 E HN 0.015 nan 8.360 nan 0.000 0.439 359 D N 0.324 120.780 120.400 0.093 0.000 2.358 359 D HA 0.383 5.021 4.640 -0.003 0.000 0.244 359 D C 1.207 177.542 176.300 0.058 0.000 1.163 359 D CA 1.105 55.163 54.000 0.097 0.000 0.945 359 D CB 1.213 42.059 40.800 0.077 0.000 1.152 359 D HN 0.685 nan 8.370 nan 0.000 0.451 360 G N -0.416 108.419 108.800 0.057 0.000 2.176 360 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.253 360 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.253 360 G C 0.363 175.236 174.900 -0.045 0.000 0.979 360 G CA 0.241 45.340 45.100 -0.001 0.000 0.641 360 G HN 0.481 nan 8.290 nan 0.000 0.530 361 V N 2.195 122.074 119.914 -0.059 0.000 2.763 361 V HA 0.491 4.610 4.120 -0.003 0.000 0.306 361 V C 1.126 177.159 176.094 -0.101 0.000 1.059 361 V CA 0.949 63.128 62.300 -0.201 0.000 1.138 361 V CB 1.020 32.400 31.823 -0.738 0.000 0.940 361 V HN 0.911 nan 8.190 nan 0.000 0.489 362 T N 1.687 116.165 114.554 -0.127 0.000 2.924 362 T HA 0.583 4.931 4.350 -0.003 0.000 0.291 362 T C 0.906 175.575 174.700 -0.052 0.000 1.045 362 T CA -0.879 61.139 62.100 -0.137 0.000 1.015 362 T CB 1.403 70.198 68.868 -0.121 0.000 1.103 362 T HN 0.252 nan 8.240 nan 0.000 0.496 363 L N 0.223 121.418 121.223 -0.045 0.000 2.103 363 L HA -0.164 4.174 4.340 -0.003 0.000 0.215 363 L C 2.412 179.289 176.870 0.011 0.000 1.080 363 L CA 1.867 56.721 54.840 0.023 0.000 0.764 363 L CB -0.599 41.458 42.059 -0.002 0.000 0.890 363 L HN 0.775 nan 8.230 nan 0.000 0.435 364 D N -0.285 120.104 120.400 -0.019 0.000 2.144 364 D HA -0.171 4.467 4.640 -0.003 0.000 0.200 364 D C 1.784 178.076 176.300 -0.013 0.000 0.978 364 D CA 0.910 54.903 54.000 -0.013 0.000 0.833 364 D CB 0.032 40.819 40.800 -0.022 0.000 0.961 364 D HN 0.225 nan 8.370 nan 0.000 0.470 365 D N -0.200 120.179 120.400 -0.035 0.000 2.149 365 D HA -0.135 4.503 4.640 -0.003 0.000 0.198 365 D C 2.211 178.497 176.300 -0.023 0.000 0.990 365 D CA 0.626 54.597 54.000 -0.048 0.000 0.839 365 D CB -0.137 40.599 40.800 -0.107 0.000 0.948 365 D HN 0.375 nan 8.370 nan 0.000 0.460 366 I N 0.367 120.939 120.570 0.004 0.000 2.163 366 I HA -0.219 3.949 4.170 -0.003 0.000 0.240 366 I C 2.615 178.767 176.117 0.059 0.000 1.081 366 I CA 0.731 62.068 61.300 0.060 0.000 1.353 366 I CB -0.240 37.838 38.000 0.131 0.000 1.054 366 I HN -0.112 nan 8.210 nan 0.000 0.407 367 R N 1.528 122.057 120.500 0.048 0.000 2.133 367 R HA -0.197 4.142 4.340 -0.003 0.000 0.247 367 R C 1.779 178.107 176.300 0.046 0.000 1.151 367 R CA 1.678 57.806 56.100 0.047 0.000 0.971 367 R CB -0.019 30.301 30.300 0.033 0.000 0.866 367 R HN 0.288 nan 8.270 nan 0.000 0.447 368 K N -0.420 119.999 120.400 0.033 0.000 2.374 368 K HA 0.158 4.476 4.320 -0.003 0.000 0.196 368 K C -0.101 176.518 176.600 0.031 0.000 1.023 368 K CA -0.234 56.071 56.287 0.030 0.000 1.103 368 K CB 0.404 32.913 32.500 0.015 0.000 0.848 368 K HN 0.146 nan 8.250 nan 0.000 0.528 369 I N 2.966 123.558 120.570 0.036 0.000 2.683 369 I HA -0.114 4.055 4.170 -0.003 0.000 0.286 369 I C 0.457 176.595 176.117 0.035 0.000 1.175 369 I CA 0.077 61.398 61.300 0.036 0.000 1.429 369 I CB 0.410 38.440 38.000 0.051 0.000 1.371 369 I HN 0.168 nan 8.210 nan 0.000 0.569 370 E N 7.144 127.356 120.200 0.020 0.000 2.115 370 E HA 0.269 4.618 4.350 -0.003 0.000 0.282 370 E C 0.354 176.928 176.600 -0.043 0.000 0.987 370 E CA -0.726 55.676 56.400 0.004 0.000 0.797 370 E CB 0.885 30.590 29.700 0.008 0.000 1.086 370 E HN 0.611 nan 8.360 nan 0.000 0.397 371 R N 3.008 123.458 120.500 -0.083 0.000 2.335 371 R HA 0.084 4.422 4.340 -0.003 0.000 0.210 371 R C -0.207 175.957 176.300 -0.226 0.000 0.892 371 R CA -0.288 55.756 56.100 -0.094 0.000 1.048 371 R CB -0.211 30.073 30.300 -0.028 0.000 1.067 371 R HN 0.421 nan 8.270 nan 0.000 0.524 372 N N 3.190 121.612 118.700 -0.463 0.000 2.892 372 N HA -0.022 4.717 4.740 -0.003 0.000 0.300 372 N C -0.695 174.603 175.510 -0.353 0.000 1.211 372 N CA -0.017 52.602 53.050 -0.718 0.000 1.158 372 N CB -0.040 37.587 38.487 -1.434 0.000 1.455 372 N HN 0.477 nan 8.380 nan 0.000 0.524 373 R N -1.469 118.914 120.500 -0.194 0.000 2.756 373 R HA 0.311 4.649 4.340 -0.003 0.000 0.273 373 R C -1.249 175.042 176.300 -0.015 0.000 1.030 373 R CA -0.991 55.059 56.100 -0.084 0.000 0.887 373 R CB 0.505 30.770 30.300 -0.058 0.000 1.274 373 R HN -0.087 nan 8.270 nan 0.000 0.461 374 Q N 1.744 121.560 119.800 0.026 0.000 2.286 374 Q HA 0.324 4.663 4.340 -0.003 0.000 0.257 374 Q C -2.063 173.980 176.000 0.071 0.000 0.941 374 Q CA -1.861 53.984 55.803 0.071 0.000 0.912 374 Q CB 1.089 29.878 28.738 0.085 0.000 1.192 374 Q HN 0.386 nan 8.270 nan 0.000 0.410 375 P HA 0.079 nan 4.420 nan 0.000 0.268 375 P C -2.350 174.996 177.300 0.077 0.000 1.208 375 P CA -0.774 62.387 63.100 0.102 0.000 0.777 375 P CB -0.263 31.539 31.700 0.171 0.000 0.875 376 P HA 0.141 nan 4.420 nan 0.000 0.279 376 P C 0.407 177.717 177.300 0.016 0.000 1.282 376 P CA -0.119 63.002 63.100 0.036 0.000 0.788 376 P CB 0.476 32.195 31.700 0.031 0.000 1.139 377 D N -1.384 119.011 120.400 -0.008 0.000 2.221 377 D HA -0.069 4.569 4.640 -0.003 0.000 0.204 377 D C 0.534 176.809 176.300 -0.042 0.000 0.982 377 D CA 1.298 55.272 54.000 -0.042 0.000 0.857 377 D CB 0.122 40.905 40.800 -0.029 0.000 0.934 377 D HN 0.455 nan 8.370 nan 0.000 0.475 378 S N -2.618 113.081 115.700 -0.002 0.000 2.611 378 S HA 0.650 5.119 4.470 -0.003 0.000 0.268 378 S C -0.153 174.474 174.600 0.045 0.000 1.156 378 S CA -0.393 57.816 58.200 0.015 0.000 0.817 378 S CB 1.530 64.736 63.200 0.010 0.000 1.122 378 S HN 0.459 nan 8.310 nan 0.000 0.466 379 G N 1.157 109.998 108.800 0.069 0.000 2.661 379 G HA2 0.074 4.032 3.960 -0.003 0.000 0.685 379 G HA3 0.074 4.032 3.960 -0.003 0.000 0.685 379 G C -2.616 172.374 174.900 0.150 0.000 1.298 379 G CA -0.162 44.992 45.100 0.089 0.000 0.855 379 G HN 0.689 nan 8.290 nan 0.000 0.560 380 P HA -0.103 nan 4.420 nan 0.000 0.215 380 P C 2.256 179.736 177.300 0.300 0.000 1.157 380 P CA 2.113 65.416 63.100 0.338 0.000 0.868 380 P CB -0.009 31.761 31.700 0.117 0.000 0.788 381 M N -1.022 118.684 119.600 0.176 0.000 2.108 381 M HA -0.214 4.265 4.480 -0.003 0.000 0.261 381 M C 2.210 178.602 176.300 0.153 0.000 1.066 381 M CA 1.890 57.276 55.300 0.142 0.000 1.107 381 M CB -0.879 31.779 32.600 0.097 0.000 1.356 381 M HN 0.037 nan 8.290 nan 0.000 0.406 382 C N 1.144 120.538 119.300 0.156 0.000 2.432 382 C HA -0.180 4.279 4.460 -0.003 0.000 0.277 382 C C 2.197 177.323 174.990 0.228 0.000 1.249 382 C CA 1.721 60.861 59.018 0.204 0.000 1.725 382 C CB -1.219 26.583 27.740 0.103 0.000 2.028 382 C HN 0.609 nan 8.230 nan 0.000 0.477 383 D N 0.609 121.092 120.400 0.138 0.000 2.104 383 D HA -0.126 4.512 4.640 -0.003 0.000 0.194 383 D C 2.120 178.353 176.300 -0.113 0.000 0.994 383 D CA 1.373 55.387 54.000 0.023 0.000 0.830 383 D CB -0.634 40.138 40.800 -0.046 0.000 0.959 383 D HN 0.534 nan 8.370 nan 0.000 0.452 384 L N 0.187 121.334 121.223 -0.125 0.000 2.129 384 L HA -0.173 4.166 4.340 -0.003 0.000 0.212 384 L C 2.356 179.148 176.870 -0.130 0.000 1.087 384 L CA 0.800 55.535 54.840 -0.175 0.000 0.757 384 L CB -0.173 41.874 42.059 -0.021 0.000 0.896 384 L HN 0.062 nan 8.230 nan 0.000 0.434 385 L N -3.414 117.778 121.223 -0.051 0.000 2.463 385 L HA -0.044 4.295 4.340 -0.003 0.000 0.219 385 L C 1.541 178.149 176.870 -0.438 0.000 1.088 385 L CA 0.456 55.198 54.840 -0.163 0.000 0.849 385 L CB -0.053 41.944 42.059 -0.104 0.000 1.012 385 L HN 0.317 nan 8.230 nan 0.000 0.468 386 W N -0.728 120.446 121.300 -0.209 0.000 2.773 386 W HA 0.133 4.791 4.660 -0.003 0.000 0.297 386 W C 1.474 177.988 176.519 -0.009 0.000 1.050 386 W CA -0.194 57.074 57.345 -0.127 0.000 1.467 386 W CB 0.434 29.912 29.460 0.031 0.000 0.977 386 W HN -0.101 nan 8.180 nan 0.000 0.573 387 S N 0.858 116.637 115.700 0.132 0.000 2.614 387 S HA 0.328 4.797 4.470 -0.003 0.000 0.265 387 S C -0.308 174.468 174.600 0.293 0.000 1.303 387 S CA -0.337 58.004 58.200 0.235 0.000 1.000 387 S CB 1.383 64.705 63.200 0.203 0.000 0.935 387 S HN -0.042 nan 8.310 nan 0.000 0.551 388 D N 1.306 121.848 120.400 0.236 0.000 2.527 388 D HA 0.505 5.143 4.640 -0.003 0.000 0.233 388 D C -2.742 173.294 176.300 -0.440 0.000 1.063 388 D CA -1.449 52.567 54.000 0.028 0.000 0.880 388 D CB 1.983 42.775 40.800 -0.012 0.000 1.457 388 D HN 0.359 nan 8.370 nan 0.000 0.475 389 P HA 0.130 nan 4.420 nan 0.000 0.278 389 P C -1.037 175.995 177.300 -0.448 0.000 1.238 389 P CA -0.292 62.186 63.100 -1.036 0.000 0.794 389 P CB 1.301 32.466 31.700 -0.892 0.000 0.955 390 Q N 2.774 122.427 119.800 -0.245 0.000 2.458 390 Q HA 0.521 4.860 4.340 -0.003 0.000 0.282 390 Q C -2.407 173.623 176.000 0.049 0.000 1.106 390 Q CA -2.103 53.644 55.803 -0.093 0.000 0.814 390 Q CB 2.009 30.703 28.738 -0.074 0.000 1.425 390 Q HN 0.122 nan 8.270 nan 0.000 0.437 391 P HA -0.122 nan 4.420 nan 0.000 0.224 391 P C -0.143 177.161 177.300 0.006 0.000 1.157 391 P CA 1.004 64.131 63.100 0.046 0.000 0.799 391 P CB 0.303 32.005 31.700 0.005 0.000 0.809 392 Q N 0.704 120.497 119.800 -0.012 0.000 2.259 392 Q HA 0.162 4.500 4.340 -0.003 0.000 0.246 392 Q C -0.279 175.701 176.000 -0.033 0.000 0.920 392 Q CA -0.572 55.218 55.803 -0.022 0.000 0.895 392 Q CB 0.330 29.059 28.738 -0.015 0.000 1.220 392 Q HN -0.063 nan 8.270 nan 0.000 0.439 393 N N 0.532 119.212 118.700 -0.033 0.000 2.345 393 N HA 0.332 5.070 4.740 -0.003 0.000 0.243 393 N C 0.509 176.017 175.510 -0.004 0.000 1.246 393 N CA 1.684 54.717 53.050 -0.028 0.000 0.863 393 N CB 0.368 38.845 38.487 -0.018 0.000 1.096 393 N HN 0.906 nan 8.380 nan 0.000 0.446 394 G N 0.669 109.478 108.800 0.014 0.000 2.352 394 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.324 394 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.324 394 G C -1.172 173.767 174.900 0.065 0.000 1.249 394 G CA -0.839 44.283 45.100 0.036 0.000 1.053 394 G HN 0.618 nan 8.290 nan 0.000 0.492 395 R N -0.827 119.714 120.500 0.067 0.000 2.698 395 R HA 0.751 5.090 4.340 -0.003 0.000 0.275 395 R C -0.921 175.414 176.300 0.059 0.000 1.001 395 R CA -0.625 55.529 56.100 0.089 0.000 0.896 395 R CB 2.229 32.593 30.300 0.107 0.000 1.218 395 R HN 0.611 nan 8.270 nan 0.000 0.462 396 S N 1.192 116.925 115.700 0.056 0.000 2.568 396 S HA 0.500 4.968 4.470 -0.003 0.000 0.293 396 S C -0.172 174.454 174.600 0.043 0.000 1.089 396 S CA -0.745 57.478 58.200 0.038 0.000 0.945 396 S CB 1.389 64.602 63.200 0.021 0.000 1.077 396 S HN 0.390 nan 8.310 nan 0.000 0.485 397 I N 2.472 123.061 120.570 0.031 0.000 2.683 397 I HA 0.009 4.177 4.170 -0.003 0.000 0.286 397 I C 0.956 177.089 176.117 0.028 0.000 1.175 397 I CA 0.249 61.565 61.300 0.028 0.000 1.429 397 I CB 0.653 38.663 38.000 0.017 0.000 1.371 397 I HN 0.534 nan 8.210 nan 0.000 0.569 398 S N 6.161 121.882 115.700 0.036 0.000 2.564 398 S HA 0.085 4.554 4.470 -0.003 0.000 0.278 398 S C 1.192 175.808 174.600 0.027 0.000 1.333 398 S CA -0.654 57.572 58.200 0.043 0.000 1.048 398 S CB 0.731 63.975 63.200 0.074 0.000 0.900 398 S HN 0.711 nan 8.310 nan 0.000 0.505 399 K N 3.590 124.005 120.400 0.024 0.000 2.486 399 K HA 0.057 4.376 4.320 -0.003 0.000 0.194 399 K C 1.398 178.014 176.600 0.027 0.000 1.033 399 K CA 0.427 56.724 56.287 0.016 0.000 1.004 399 K CB -0.039 32.465 32.500 0.006 0.000 0.798 399 K HN 0.543 nan 8.250 nan 0.000 0.495 400 R N 0.437 120.967 120.500 0.049 0.000 2.299 400 R HA 0.023 4.362 4.340 -0.003 0.000 0.197 400 R C 0.920 177.218 176.300 -0.004 0.000 0.971 400 R CA 0.602 56.742 56.100 0.067 0.000 1.030 400 R CB 0.003 30.404 30.300 0.169 0.000 0.932 400 R HN 0.564 nan 8.270 nan 0.000 0.477 401 G N 0.921 109.706 108.800 -0.024 0.000 2.162 401 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.260 401 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.260 401 G C -0.142 174.677 174.900 -0.134 0.000 0.976 401 G CA 0.350 45.411 45.100 -0.065 0.000 0.655 401 G HN 0.326 nan 8.290 nan 0.000 0.533 402 V N -1.471 118.347 119.914 -0.161 0.000 2.932 402 V HA 0.813 4.931 4.120 -0.003 0.000 0.307 402 V C 0.590 176.626 176.094 -0.096 0.000 1.147 402 V CA 1.084 63.232 62.300 -0.252 0.000 0.951 402 V CB 1.447 32.861 31.823 -0.682 0.000 1.031 402 V HN 2.214 nan 8.190 nan 0.000 0.426 403 S N 2.868 118.537 115.700 -0.051 0.000 3.387 403 S HA -0.184 4.284 4.470 -0.003 0.000 0.633 403 S C 0.107 174.752 174.600 0.075 0.000 2.641 403 S CA 1.147 59.377 58.200 0.050 0.000 2.931 403 S CB -1.333 61.950 63.200 0.138 0.000 0.327 403 S HN 2.747 nan 8.310 nan 0.000 1.716 404 C N 0.464 119.835 119.300 0.119 0.000 3.213 404 C HA 0.887 5.346 4.460 -0.003 0.000 0.319 404 C C -0.727 174.360 174.990 0.162 0.000 1.386 404 C CA -0.779 58.311 59.018 0.121 0.000 1.494 404 C CB 0.957 28.769 27.740 0.120 0.000 1.905 404 C HN 0.946 nan 8.230 nan 0.000 0.456 405 Q N 0.676 120.544 119.800 0.114 0.000 2.230 405 Q HA 0.679 5.017 4.340 -0.003 0.000 0.253 405 Q C -1.122 174.946 176.000 0.113 0.000 0.919 405 Q CA -0.104 55.733 55.803 0.057 0.000 0.908 405 Q CB 1.601 30.329 28.738 -0.017 0.000 1.245 405 Q HN 0.700 nan 8.270 nan 0.000 0.437 406 F N -1.144 118.841 119.950 0.058 0.000 2.507 406 F HA 0.815 5.340 4.527 -0.002 0.000 0.325 406 F C 0.245 176.115 175.800 0.115 0.000 1.116 406 F CA -1.160 56.881 58.000 0.068 0.000 0.930 406 F CB 0.783 39.812 39.000 0.048 0.000 1.146 406 F HN 0.511 nan 8.300 nan 0.000 0.447 407 G N 1.699 110.557 108.800 0.098 0.000 2.543 407 G HA2 0.501 4.460 3.960 -0.003 0.000 0.290 407 G HA3 0.501 4.460 3.960 -0.003 0.000 0.290 407 G C -2.254 172.427 174.900 -0.366 0.000 1.310 407 G CA -1.883 43.160 45.100 -0.095 0.000 1.025 407 G HN 0.452 nan 8.290 nan 0.000 0.502 408 P HA -0.044 nan 4.420 nan 0.000 0.220 408 P C 1.172 178.348 177.300 -0.208 0.000 1.148 408 P CA 1.336 63.971 63.100 -0.776 0.000 0.803 408 P CB 0.100 31.524 31.700 -0.460 0.000 0.782 409 D N -0.269 120.066 120.400 -0.108 0.000 2.117 409 D HA -0.122 4.517 4.640 -0.003 0.000 0.197 409 D C 1.825 178.159 176.300 0.057 0.000 0.987 409 D CA 0.998 54.995 54.000 -0.006 0.000 0.829 409 D CB -1.434 39.369 40.800 0.004 0.000 0.961 409 D HN 0.035 nan 8.370 nan 0.000 0.460 410 V N 0.967 120.935 119.914 0.090 0.000 2.295 410 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 410 V C 2.669 178.888 176.094 0.209 0.000 1.049 410 V CA 2.284 64.685 62.300 0.169 0.000 1.024 410 V CB -1.031 30.937 31.823 0.241 0.000 0.648 410 V HN 0.299 nan 8.190 nan 0.000 0.447 411 T N -0.340 114.363 114.554 0.248 0.000 2.708 411 T HA -0.253 4.095 4.350 -0.003 0.000 0.266 411 T C 1.958 176.811 174.700 0.255 0.000 1.037 411 T CA 1.833 64.114 62.100 0.302 0.000 1.146 411 T CB -0.250 68.895 68.868 0.461 0.000 0.865 411 T HN 0.418 nan 8.240 nan 0.000 0.435 412 K N 1.158 121.659 120.400 0.169 0.000 2.032 412 K HA -0.118 4.200 4.320 -0.003 0.000 0.209 412 K C 2.541 179.219 176.600 0.131 0.000 1.048 412 K CA 1.516 57.883 56.287 0.134 0.000 0.927 412 K CB -0.404 32.144 32.500 0.079 0.000 0.712 412 K HN 0.299 nan 8.250 nan 0.000 0.441 413 A N 0.602 123.499 122.820 0.129 0.000 1.933 413 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 413 A C 1.999 179.659 177.584 0.126 0.000 1.175 413 A CA 1.345 53.446 52.037 0.107 0.000 0.628 413 A CB -0.744 18.314 19.000 0.098 0.000 0.814 413 A HN 0.528 nan 8.150 nan 0.000 0.444 414 F N 0.491 120.477 119.950 0.061 0.000 2.146 414 F HA -0.076 4.450 4.527 -0.003 0.000 0.298 414 F C 1.839 177.673 175.800 0.057 0.000 1.096 414 F CA 1.617 59.654 58.000 0.062 0.000 1.275 414 F CB -0.170 38.876 39.000 0.077 0.000 1.008 414 F HN 0.132 nan 8.300 nan 0.000 0.480 415 L N -0.061 121.309 121.223 0.245 0.000 2.093 415 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 415 L C 2.338 179.207 176.870 -0.001 0.000 1.085 415 L CA 1.333 56.254 54.840 0.135 0.000 0.755 415 L CB -0.791 41.396 42.059 0.213 0.000 0.904 415 L HN 0.157 nan 8.230 nan 0.000 0.435 416 E N 0.267 120.474 120.200 0.011 0.000 2.017 416 E HA -0.300 4.048 4.350 -0.003 0.000 0.193 416 E C 2.071 178.631 176.600 -0.066 0.000 0.997 416 E CA 1.560 57.952 56.400 -0.012 0.000 0.804 416 E CB -0.107 29.596 29.700 0.005 0.000 0.757 416 E HN 0.456 nan 8.360 nan 0.000 0.448 417 E N 0.772 120.909 120.200 -0.105 0.000 2.130 417 E HA -0.203 4.145 4.350 -0.003 0.000 0.196 417 E C 1.355 177.832 176.600 -0.205 0.000 0.998 417 E CA 1.174 57.486 56.400 -0.147 0.000 0.806 417 E CB 0.090 29.687 29.700 -0.172 0.000 0.738 417 E HN 0.117 nan 8.360 nan 0.000 0.459 418 N N 0.806 119.318 118.700 -0.314 0.000 2.322 418 N HA -0.015 4.723 4.740 -0.003 0.000 0.194 418 N C -0.297 175.122 175.510 -0.153 0.000 1.126 418 N CA 0.146 53.017 53.050 -0.300 0.000 0.845 418 N CB 0.220 38.381 38.487 -0.543 0.000 0.976 418 N HN 0.228 nan 8.380 nan 0.000 0.475 419 N N 0.737 119.376 118.700 -0.102 0.000 2.721 419 N HA -0.179 4.560 4.740 -0.003 0.000 0.249 419 N C -0.923 174.576 175.510 -0.020 0.000 1.072 419 N CA 0.569 53.590 53.050 -0.047 0.000 0.710 419 N CB -1.038 37.425 38.487 -0.040 0.000 0.993 419 N HN 0.330 nan 8.380 nan 0.000 0.547 420 L N -0.508 120.712 121.223 -0.004 0.000 2.334 420 L HA 0.353 4.692 4.340 -0.003 0.000 0.270 420 L C 1.351 178.271 176.870 0.082 0.000 1.018 420 L CA -0.931 53.929 54.840 0.033 0.000 0.811 420 L CB 0.989 43.085 42.059 0.061 0.000 1.271 420 L HN -0.157 nan 8.230 nan 0.000 0.443 421 D N -0.488 119.974 120.400 0.103 0.000 2.269 421 D HA 0.054 4.693 4.640 -0.003 0.000 0.220 421 D C -0.493 176.020 176.300 0.356 0.000 0.962 421 D CA 1.413 55.541 54.000 0.213 0.000 0.884 421 D CB 0.523 41.492 40.800 0.282 0.000 1.023 421 D HN 0.458 nan 8.370 nan 0.000 0.484 422 Y N -0.939 119.416 120.300 0.092 0.000 2.818 422 Y HA 0.456 5.004 4.550 -0.002 0.000 0.341 422 Y C -1.504 174.462 175.900 0.110 0.000 1.283 422 Y CA -1.848 56.319 58.100 0.111 0.000 1.075 422 Y CB 0.531 39.050 38.460 0.097 0.000 1.370 422 Y HN -0.171 nan 8.280 nan 0.000 0.448 423 I N 0.344 121.024 120.570 0.184 0.000 2.740 423 I HA 0.813 4.981 4.170 -0.003 0.000 0.303 423 I C -1.455 174.745 176.117 0.137 0.000 1.044 423 I CA -1.227 60.096 61.300 0.038 0.000 1.064 423 I CB 2.356 40.385 38.000 0.047 0.000 1.249 423 I HN 0.612 nan 8.210 nan 0.000 0.433 424 I N 4.276 124.871 120.570 0.042 0.000 2.433 424 I HA 0.553 4.722 4.170 -0.003 0.000 0.292 424 I C -0.381 175.764 176.117 0.046 0.000 1.001 424 I CA -0.467 60.898 61.300 0.107 0.000 1.119 424 I CB 1.777 39.833 38.000 0.092 0.000 1.289 424 I HN 0.749 nan 8.210 nan 0.000 0.438 425 R N 3.524 124.055 120.500 0.053 0.000 2.831 425 R HA 0.824 5.162 4.340 -0.003 0.000 0.266 425 R C -0.998 175.302 176.300 -0.000 0.000 1.051 425 R CA -0.757 55.338 56.100 -0.009 0.000 0.943 425 R CB 0.998 31.275 30.300 -0.038 0.000 1.228 425 R HN 0.421 nan 8.270 nan 0.000 0.467 426 S N -1.746 113.897 115.700 -0.095 0.000 4.413 426 S HA 0.269 4.737 4.470 -0.003 0.000 0.213 426 S C -0.361 174.207 174.600 -0.055 0.000 1.104 426 S CA 0.251 58.431 58.200 -0.033 0.000 1.790 426 S CB -0.296 62.926 63.200 0.038 0.000 0.973 426 S HN 1.012 nan 8.310 nan 0.000 0.757 427 H N 0.848 119.782 119.070 -0.226 0.000 3.642 427 H HA -0.136 4.418 4.556 -0.003 0.000 0.185 427 H C -0.598 174.637 175.328 -0.156 0.000 0.992 427 H CA 1.537 57.419 56.048 -0.278 0.000 1.216 427 H CB -1.061 28.353 29.762 -0.581 0.000 1.055 427 H HN 0.475 nan 8.280 nan 0.000 0.351 428 E N -0.130 119.944 120.200 -0.210 0.000 2.290 428 E HA 0.437 4.785 4.350 -0.003 0.000 0.274 428 E C -0.766 175.333 176.600 -0.836 0.000 0.889 428 E CA -0.428 55.709 56.400 -0.438 0.000 0.760 428 E CB 2.945 32.459 29.700 -0.311 0.000 1.206 428 E HN 0.171 nan 8.360 nan 0.000 0.419 429 V N 3.759 122.955 119.914 -1.196 0.000 2.599 429 V HA 0.112 4.230 4.120 -0.003 0.000 0.300 429 V C -0.837 174.851 176.094 -0.678 0.000 1.034 429 V CA 0.342 61.783 62.300 -1.432 0.000 1.115 429 V CB 0.254 31.463 31.823 -1.023 0.000 0.934 429 V HN 0.483 nan 8.190 nan 0.000 0.485 430 K N 5.715 125.818 120.400 -0.495 0.000 2.270 430 K HA 0.590 4.908 4.320 -0.003 0.000 0.255 430 K C 0.850 177.325 176.600 -0.210 0.000 0.936 430 K CA 0.058 56.170 56.287 -0.292 0.000 0.809 430 K CB 1.742 34.099 32.500 -0.238 0.000 1.131 430 K HN 0.759 nan 8.250 nan 0.000 0.427 431 A N 2.331 125.031 122.820 -0.201 0.000 1.940 431 A HA -0.163 4.156 4.320 -0.003 0.000 0.219 431 A C 1.197 178.696 177.584 -0.142 0.000 1.176 431 A CA 1.558 53.506 52.037 -0.149 0.000 0.631 431 A CB -0.076 18.841 19.000 -0.138 0.000 0.814 431 A HN 0.646 nan 8.150 nan 0.000 0.446 432 E N -1.753 118.317 120.200 -0.216 0.000 2.474 432 E HA 0.245 4.594 4.350 -0.003 0.000 0.195 432 E C 1.237 177.762 176.600 -0.124 0.000 1.039 432 E CA 0.649 56.918 56.400 -0.219 0.000 0.881 432 E CB 0.144 29.585 29.700 -0.431 0.000 0.970 432 E HN 0.780 nan 8.360 nan 0.000 0.486 433 G N 1.144 109.896 108.800 -0.079 0.000 2.195 433 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.246 433 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.246 433 G C 0.078 175.084 174.900 0.177 0.000 0.984 433 G CA 0.733 45.880 45.100 0.078 0.000 0.633 433 G HN 0.348 nan 8.290 nan 0.000 0.525 434 Y N -1.865 118.365 120.300 -0.116 0.000 2.764 434 Y HA 0.841 5.389 4.550 -0.002 0.000 0.331 434 Y C -0.777 174.980 175.900 -0.238 0.000 1.280 434 Y CA -1.047 56.952 58.100 -0.168 0.000 1.065 434 Y CB 0.862 39.115 38.460 -0.344 0.000 1.319 434 Y HN 0.356 nan 8.280 nan 0.000 0.453 435 E N 0.570 120.700 120.200 -0.116 0.000 2.378 435 E HA 0.601 4.949 4.350 -0.003 0.000 0.283 435 E C -2.408 174.178 176.600 -0.025 0.000 0.979 435 E CA -0.847 55.437 56.400 -0.193 0.000 0.795 435 E CB 2.701 32.283 29.700 -0.195 0.000 1.221 435 E HN 0.665 nan 8.360 nan 0.000 0.428 436 V N 2.800 122.694 119.914 -0.033 0.000 2.349 436 V HA 0.707 4.825 4.120 -0.003 0.000 0.284 436 V C 0.045 176.129 176.094 -0.016 0.000 1.014 436 V CA -0.244 62.074 62.300 0.031 0.000 0.826 436 V CB 0.748 32.616 31.823 0.076 0.000 1.009 436 V HN 0.747 nan 8.190 nan 0.000 0.431 437 A N 2.709 125.500 122.820 -0.047 0.000 2.261 437 A HA 0.775 5.094 4.320 -0.003 0.000 0.323 437 A C 0.481 178.106 177.584 0.067 0.000 1.107 437 A CA -0.482 51.511 52.037 -0.073 0.000 0.883 437 A CB 0.235 19.058 19.000 -0.296 0.000 1.251 437 A HN 1.092 nan 8.150 nan 0.000 0.502 438 H N -1.098 117.978 119.070 0.009 0.000 2.826 438 H HA -0.180 4.374 4.556 -0.003 0.000 0.306 438 H C 1.167 176.520 175.328 0.041 0.000 1.235 438 H CA 0.792 56.860 56.048 0.033 0.000 1.150 438 H CB -1.460 28.343 29.762 0.069 0.000 1.409 438 H HN 2.139 nan 8.280 nan 0.000 0.420 439 G N -0.885 107.994 108.800 0.133 0.000 2.198 439 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.260 439 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.260 439 G C 1.098 176.037 174.900 0.066 0.000 1.025 439 G CA 1.177 46.325 45.100 0.079 0.000 0.769 439 G HN 1.686 nan 8.290 nan 0.000 0.507 440 G N -1.743 107.096 108.800 0.065 0.000 2.159 440 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.227 440 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.227 440 G C 1.068 176.002 174.900 0.056 0.000 0.986 440 G CA 0.941 46.057 45.100 0.027 0.000 0.651 440 G HN 0.842 nan 8.290 nan 0.000 0.523 441 R N -0.860 119.733 120.500 0.155 0.000 2.254 441 R HA 0.278 4.616 4.340 -0.003 0.000 0.193 441 R C 0.674 177.144 176.300 0.283 0.000 0.929 441 R CA 0.747 56.993 56.100 0.243 0.000 1.038 441 R CB 0.330 30.792 30.300 0.270 0.000 1.009 441 R HN 0.556 nan 8.270 nan 0.000 0.512 442 C N 2.276 121.686 119.300 0.185 0.000 2.335 442 C HA 0.502 4.960 4.460 -0.003 0.000 0.318 442 C C -0.182 174.851 174.990 0.072 0.000 1.150 442 C CA -0.546 58.539 59.018 0.111 0.000 1.466 442 C CB -0.088 27.604 27.740 -0.079 0.000 2.024 442 C HN 0.005 nan 8.230 nan 0.000 0.429 443 V N 6.294 126.315 119.914 0.179 0.000 2.407 443 V HA 0.403 4.521 4.120 -0.003 0.000 0.278 443 V C 0.626 176.814 176.094 0.157 0.000 1.037 443 V CA 0.152 62.574 62.300 0.204 0.000 0.900 443 V CB 1.847 33.876 31.823 0.344 0.000 0.983 443 V HN 0.877 nan 8.190 nan 0.000 0.459 444 T N 4.974 119.598 114.554 0.116 0.000 2.744 444 T HA 0.448 4.797 4.350 -0.003 0.000 0.291 444 T C -0.391 174.421 174.700 0.186 0.000 0.957 444 T CA -0.178 61.979 62.100 0.095 0.000 1.002 444 T CB 1.478 70.347 68.868 0.002 0.000 0.919 444 T HN 0.455 nan 8.240 nan 0.000 0.468 445 V N 5.231 125.267 119.914 0.204 0.000 2.459 445 V HA 0.790 4.908 4.120 -0.003 0.000 0.295 445 V C -1.572 174.681 176.094 0.265 0.000 1.029 445 V CA -0.954 61.501 62.300 0.257 0.000 0.874 445 V CB 1.292 33.266 31.823 0.252 0.000 0.985 445 V HN 0.820 nan 8.190 nan 0.000 0.438 446 F N 4.514 124.515 119.950 0.086 0.000 2.579 446 F HA 0.543 5.069 4.527 -0.002 0.000 0.325 446 F C 0.547 176.391 175.800 0.073 0.000 1.162 446 F CA -0.146 57.878 58.000 0.040 0.000 0.946 446 F CB 2.491 41.469 39.000 -0.035 0.000 1.211 446 F HN 0.423 nan 8.300 nan 0.000 0.447 447 S N 4.201 119.699 115.700 -0.338 0.000 2.574 447 S HA 0.455 4.923 4.470 -0.003 0.000 0.242 447 S C 0.156 174.697 174.600 -0.099 0.000 0.982 447 S CA 0.030 58.200 58.200 -0.050 0.000 0.977 447 S CB 0.274 63.582 63.200 0.179 0.000 0.814 447 S HN 0.652 nan 8.310 nan 0.000 0.464 448 A N 3.769 126.321 122.820 -0.446 0.000 2.394 448 A HA 0.625 4.943 4.320 -0.003 0.000 0.333 448 A C -2.761 174.884 177.584 0.102 0.000 1.397 448 A CA -1.835 50.140 52.037 -0.103 0.000 0.884 448 A CB 0.502 19.482 19.000 -0.033 0.000 1.147 448 A HN 0.111 nan 8.150 nan 0.000 0.505 449 P HA 0.087 nan 4.420 nan 0.000 0.274 449 P C 0.008 177.414 177.300 0.176 0.000 1.237 449 P CA -0.198 62.939 63.100 0.062 0.000 0.793 449 P CB 0.400 32.066 31.700 -0.055 0.000 0.977 450 N N 0.388 119.178 118.700 0.150 0.000 2.678 450 N HA -0.281 4.457 4.740 -0.003 0.000 0.268 450 N C -0.921 174.717 175.510 0.213 0.000 1.010 450 N CA 0.420 53.563 53.050 0.156 0.000 0.784 450 N CB -1.916 36.640 38.487 0.115 0.000 0.905 450 N HN 0.413 nan 8.380 nan 0.000 0.552 451 Y N 1.736 122.124 120.300 0.146 0.000 2.810 451 Y HA 0.079 4.628 4.550 -0.003 0.000 0.332 451 Y C 1.460 177.424 175.900 0.108 0.000 1.243 451 Y CA 0.557 58.763 58.100 0.177 0.000 1.537 451 Y CB 0.048 38.667 38.460 0.265 0.000 1.265 451 Y HN 0.496 nan 8.280 nan 0.000 0.572 452 C N 5.587 124.624 119.300 -0.438 0.000 4.331 452 C HA -0.261 4.198 4.460 -0.003 0.000 0.293 452 C C 0.676 175.593 174.990 -0.121 0.000 1.436 452 C CA 0.890 59.664 59.018 -0.407 0.000 1.993 452 C CB -2.624 24.726 27.740 -0.649 0.000 1.266 452 C HN 1.065 nan 8.230 nan 0.000 0.795 453 D N -1.907 118.500 120.400 0.013 0.000 3.079 453 D HA -0.225 4.414 4.640 -0.003 0.000 0.214 453 D C 0.953 177.276 176.300 0.038 0.000 1.145 453 D CA 1.971 56.018 54.000 0.077 0.000 0.958 453 D CB -1.234 39.630 40.800 0.106 0.000 1.117 453 D HN 0.978 nan 8.370 nan 0.000 0.416 454 Q N -2.404 117.409 119.800 0.022 0.000 2.104 454 Q HA 0.256 4.594 4.340 -0.003 0.000 0.240 454 Q C 1.622 177.645 176.000 0.039 0.000 0.743 454 Q CA -0.440 55.376 55.803 0.022 0.000 0.920 454 Q CB -0.058 28.681 28.738 0.001 0.000 1.198 454 Q HN 0.114 nan 8.270 nan 0.000 0.465 455 M N 0.941 120.586 119.600 0.075 0.000 2.492 455 M HA 0.146 4.625 4.480 -0.003 0.000 0.262 455 M C 1.296 177.627 176.300 0.051 0.000 1.090 455 M CA 1.690 57.037 55.300 0.078 0.000 1.110 455 M CB -0.335 32.353 32.600 0.148 0.000 1.407 455 M HN 0.612 nan 8.290 nan 0.000 0.470 456 G N 2.367 111.203 108.800 0.060 0.000 2.189 456 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.267 456 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.267 456 G C 0.182 175.097 174.900 0.025 0.000 0.975 456 G CA 0.609 45.731 45.100 0.036 0.000 0.644 456 G HN 0.657 nan 8.290 nan 0.000 0.537 457 N N 0.468 119.190 118.700 0.037 0.000 2.416 457 N HA 0.198 4.937 4.740 -0.003 0.000 0.246 457 N C 0.299 175.811 175.510 0.003 0.000 1.260 457 N CA 0.320 53.376 53.050 0.010 0.000 0.897 457 N CB 0.883 39.384 38.487 0.022 0.000 1.110 457 N HN 0.466 nan 8.380 nan 0.000 0.439 458 K N 0.074 120.452 120.400 -0.038 0.000 2.120 458 K HA 0.533 4.852 4.320 -0.003 0.000 0.245 458 K C -0.158 176.357 176.600 -0.142 0.000 1.024 458 K CA -0.677 55.553 56.287 -0.094 0.000 0.906 458 K CB 0.743 33.197 32.500 -0.076 0.000 1.051 458 K HN 0.765 nan 8.250 nan 0.000 0.491 459 A N 0.392 122.962 122.820 -0.416 0.000 2.387 459 A HA 0.699 5.017 4.320 -0.003 0.000 0.298 459 A C -0.888 176.459 177.584 -0.394 0.000 1.165 459 A CA -0.543 51.213 52.037 -0.468 0.000 0.814 459 A CB 1.498 19.966 19.000 -0.888 0.000 1.357 459 A HN 0.690 nan 8.150 nan 0.000 0.443 460 S N -1.262 114.421 115.700 -0.028 0.000 2.607 460 S HA 0.835 5.304 4.470 -0.003 0.000 0.273 460 S C -0.998 173.845 174.600 0.404 0.000 1.148 460 S CA -0.510 57.805 58.200 0.192 0.000 0.833 460 S CB 1.006 64.327 63.200 0.202 0.000 1.130 460 S HN 1.642 nan 8.310 nan 0.000 0.470 461 Y N -0.738 119.793 120.300 0.385 0.000 2.662 461 Y HA 0.877 5.425 4.550 -0.002 0.000 0.335 461 Y C -0.944 175.063 175.900 0.180 0.000 1.066 461 Y CA -1.637 56.602 58.100 0.232 0.000 1.116 461 Y CB 0.737 39.287 38.460 0.150 0.000 1.308 461 Y HN 0.684 nan 8.280 nan 0.000 0.502 462 I N 1.794 122.519 120.570 0.257 0.000 2.441 462 I HA 0.278 4.446 4.170 -0.003 0.000 0.295 462 I C -0.577 175.634 176.117 0.157 0.000 0.994 462 I CA -0.686 60.661 61.300 0.079 0.000 1.144 462 I CB 1.326 39.311 38.000 -0.024 0.000 1.314 462 I HN 0.662 nan 8.210 nan 0.000 0.445 463 H N 6.663 125.649 119.070 -0.140 0.000 2.517 463 H HA 0.530 5.084 4.556 -0.003 0.000 0.317 463 H C -0.861 174.390 175.328 -0.128 0.000 1.080 463 H CA -0.723 55.232 56.048 -0.154 0.000 1.301 463 H CB 1.345 30.997 29.762 -0.182 0.000 1.425 463 H HN 0.261 nan 8.280 nan 0.000 0.471 464 L N 3.449 124.655 121.223 -0.028 0.000 2.342 464 L HA 0.368 4.707 4.340 -0.003 0.000 0.271 464 L C -0.200 176.653 176.870 -0.029 0.000 1.008 464 L CA -0.962 53.867 54.840 -0.019 0.000 0.818 464 L CB 1.964 44.009 42.059 -0.023 0.000 1.296 464 L HN 0.589 nan 8.230 nan 0.000 0.427 465 Q N 0.787 120.583 119.800 -0.007 0.000 2.413 465 Q HA 0.366 4.705 4.340 -0.003 0.000 0.276 465 Q C 0.448 176.447 176.000 -0.001 0.000 1.099 465 Q CA -0.645 55.152 55.803 -0.010 0.000 0.814 465 Q CB 2.059 30.797 28.738 0.000 0.000 1.379 465 Q HN 0.730 nan 8.270 nan 0.000 0.436 466 G N 0.833 109.631 108.800 -0.003 0.000 2.535 466 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.218 466 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.218 466 G C 0.979 175.884 174.900 0.008 0.000 1.122 466 G CA 1.008 46.109 45.100 0.002 0.000 0.769 466 G HN 0.677 nan 8.290 nan 0.000 0.549 467 S N -1.626 114.080 115.700 0.009 0.000 2.524 467 S HA 0.237 4.705 4.470 -0.003 0.000 0.215 467 S C 0.066 174.675 174.600 0.015 0.000 0.986 467 S CA 0.148 58.355 58.200 0.011 0.000 0.911 467 S CB 0.714 63.919 63.200 0.009 0.000 0.805 467 S HN 0.157 nan 8.310 nan 0.000 0.501 468 D N 0.299 120.710 120.400 0.017 0.000 2.333 468 D HA 0.233 4.871 4.640 -0.003 0.000 0.225 468 D C -0.301 176.018 176.300 0.031 0.000 1.345 468 D CA -0.255 53.758 54.000 0.022 0.000 0.971 468 D CB 0.406 41.215 40.800 0.014 0.000 1.451 468 D HN 0.096 nan 8.370 nan 0.000 0.561 469 L N 2.492 123.749 121.223 0.057 0.000 2.627 469 L HA 0.277 4.615 4.340 -0.003 0.000 0.232 469 L C 1.112 178.074 176.870 0.152 0.000 1.150 469 L CA 0.106 55.001 54.840 0.091 0.000 0.917 469 L CB -0.120 41.998 42.059 0.099 0.000 1.104 469 L HN 0.079 nan 8.230 nan 0.000 0.445 470 R N 1.358 121.900 120.500 0.070 0.000 2.539 470 R HA 0.211 4.549 4.340 -0.003 0.000 0.275 470 R C -2.219 174.039 176.300 -0.070 0.000 1.077 470 R CA -1.654 54.443 56.100 -0.005 0.000 1.097 470 R CB 0.105 30.375 30.300 -0.049 0.000 1.018 470 R HN -0.127 nan 8.270 nan 0.000 0.483 471 P HA 0.079 nan 4.420 nan 0.000 0.287 471 P C -1.317 175.621 177.300 -0.603 0.000 1.281 471 P CA -0.315 62.558 63.100 -0.379 0.000 0.781 471 P CB 0.937 32.340 31.700 -0.496 0.000 0.903 472 Q N 2.462 121.975 119.800 -0.478 0.000 2.325 472 Q HA 0.431 4.770 4.340 -0.003 0.000 0.262 472 Q C -0.808 174.930 176.000 -0.435 0.000 0.968 472 Q CA -0.457 55.121 55.803 -0.375 0.000 0.877 472 Q CB 0.920 29.611 28.738 -0.078 0.000 1.253 472 Q HN 0.378 nan 8.270 nan 0.000 0.448 473 F N 1.555 121.394 119.950 -0.185 0.000 2.404 473 F HA 0.258 4.784 4.527 -0.002 0.000 0.345 473 F C 0.147 175.794 175.800 -0.254 0.000 1.110 473 F CA -0.552 57.276 58.000 -0.288 0.000 1.130 473 F CB 0.790 39.345 39.000 -0.742 0.000 1.129 473 F HN 0.474 nan 8.300 nan 0.000 0.500 474 H N 1.937 120.822 119.070 -0.309 0.000 2.595 474 H HA 0.347 4.902 4.556 -0.003 0.000 0.313 474 H C -0.526 174.621 175.328 -0.302 0.000 1.023 474 H CA -0.635 55.139 56.048 -0.457 0.000 1.218 474 H CB 0.821 30.035 29.762 -0.912 0.000 1.403 474 H HN 0.586 nan 8.280 nan 0.000 0.477 475 Q N 2.537 122.320 119.800 -0.029 0.000 2.221 475 Q HA 0.549 4.888 4.340 -0.003 0.000 0.242 475 Q C -0.758 175.378 176.000 0.227 0.000 0.940 475 Q CA -0.794 55.056 55.803 0.079 0.000 0.896 475 Q CB 1.903 30.675 28.738 0.058 0.000 1.226 475 Q HN 0.603 nan 8.270 nan 0.000 0.463 476 F N -2.730 117.262 119.950 0.070 0.000 2.741 476 F HA 0.605 5.131 4.527 -0.002 0.000 0.311 476 F C -1.031 174.831 175.800 0.104 0.000 1.149 476 F CA -1.046 57.012 58.000 0.097 0.000 0.930 476 F CB 0.840 39.931 39.000 0.152 0.000 1.312 476 F HN 0.518 nan 8.300 nan 0.000 0.450 477 T N -0.367 114.323 114.554 0.227 0.000 2.905 477 T HA 0.880 5.229 4.350 -0.003 0.000 0.283 477 T C -0.312 174.528 174.700 0.233 0.000 1.031 477 T CA -0.547 61.621 62.100 0.114 0.000 1.002 477 T CB 1.389 70.312 68.868 0.092 0.000 1.200 477 T HN 1.313 nan 8.240 nan 0.000 0.560 478 A N 0.924 123.838 122.820 0.156 0.000 2.363 478 A HA 0.642 4.960 4.320 -0.003 0.000 0.270 478 A C 0.569 178.250 177.584 0.162 0.000 1.121 478 A CA -0.581 51.568 52.037 0.186 0.000 0.800 478 A CB -0.269 18.819 19.000 0.147 0.000 1.052 478 A HN 1.455 nan 8.150 nan 0.000 0.493 479 V N 0.430 120.452 119.914 0.180 0.000 2.966 479 V HA 0.699 4.818 4.120 -0.003 0.000 0.317 479 V C -2.605 173.527 176.094 0.063 0.000 1.070 479 V CA -2.330 60.042 62.300 0.120 0.000 1.008 479 V CB 0.517 32.420 31.823 0.133 0.000 1.070 479 V HN 0.719 nan 8.190 nan 0.000 0.457 480 P HA 0.364 nan 4.420 nan 0.000 0.266 480 P C -1.166 176.014 177.300 -0.199 0.000 1.195 480 P CA 0.589 63.602 63.100 -0.146 0.000 0.768 480 P CB 0.056 31.690 31.700 -0.111 0.000 0.838 481 H N -0.097 118.834 119.070 -0.231 0.000 2.946 481 H HA 0.676 5.230 4.556 -0.003 0.000 0.365 481 H C -2.840 172.233 175.328 -0.426 0.000 1.197 481 H CA -2.878 52.804 56.048 -0.611 0.000 1.131 481 H CB -0.638 28.901 29.762 -0.371 0.000 1.849 481 H HN 0.126 nan 8.280 nan 0.000 0.555 482 P HA 0.017 nan 4.420 nan 0.000 0.268 482 P C -0.226 177.248 177.300 0.289 0.000 1.208 482 P CA -0.145 62.945 63.100 -0.016 0.000 0.777 482 P CB 0.452 32.164 31.700 0.019 0.000 0.875 483 N N 2.068 120.863 118.700 0.158 0.000 2.819 483 N HA 0.131 4.870 4.740 -0.003 0.000 0.284 483 N C -1.373 174.226 175.510 0.148 0.000 1.196 483 N CA 0.126 53.273 53.050 0.161 0.000 1.114 483 N CB -0.630 37.894 38.487 0.061 0.000 1.437 483 N HN -0.004 nan 8.380 nan 0.000 0.518 484 V N 2.832 122.864 119.914 0.196 0.000 2.540 484 V HA 0.339 4.458 4.120 -0.003 0.000 0.302 484 V C 0.387 176.430 176.094 -0.084 0.000 1.035 484 V CA -1.046 61.250 62.300 -0.006 0.000 0.873 484 V CB 1.808 33.551 31.823 -0.133 0.000 0.992 484 V HN 0.332 nan 8.190 nan 0.000 0.428 485 K N 4.324 124.645 120.400 -0.132 0.000 2.185 485 K HA 0.396 4.715 4.320 -0.003 0.000 0.271 485 K C -2.493 173.998 176.600 -0.183 0.000 1.013 485 K CA -1.526 54.694 56.287 -0.112 0.000 0.943 485 K CB 1.086 33.532 32.500 -0.089 0.000 0.998 485 K HN 0.378 nan 8.250 nan 0.000 0.468 486 P HA -0.014 nan 4.420 nan 0.000 0.268 486 P C -0.002 177.217 177.300 -0.134 0.000 1.208 486 P CA 0.172 63.176 63.100 -0.159 0.000 0.777 486 P CB 0.398 32.007 31.700 -0.151 0.000 0.875 487 M N 0.669 120.209 119.600 -0.101 0.000 2.901 487 M HA -0.315 4.164 4.480 -0.003 0.000 0.182 487 M C 1.218 177.448 176.300 -0.117 0.000 0.641 487 M CA 1.255 56.525 55.300 -0.050 0.000 0.689 487 M CB -2.010 30.576 32.600 -0.024 0.000 2.484 487 M HN 0.428 nan 8.290 nan 0.000 0.302 488 A N -0.739 121.930 122.820 -0.252 0.000 1.940 488 A HA -0.226 4.092 4.320 -0.003 0.000 0.221 488 A C 1.431 178.765 177.584 -0.417 0.000 1.190 488 A CA 2.415 54.200 52.037 -0.420 0.000 0.647 488 A CB -0.828 17.746 19.000 -0.710 0.000 0.821 488 A HN 0.758 nan 8.150 nan 0.000 0.457 489 Y N -0.686 119.569 120.300 -0.075 0.000 2.466 489 Y HA 0.519 5.067 4.550 -0.003 0.000 0.272 489 Y C 1.543 177.411 175.900 -0.053 0.000 1.169 489 Y CA -0.450 57.610 58.100 -0.066 0.000 1.285 489 Y CB -0.675 37.740 38.460 -0.075 0.000 1.078 489 Y HN 0.396 nan 8.280 nan 0.000 0.523 490 A N 0.000 122.853 122.820 0.055 0.000 2.254 490 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 490 A CA 0.000 52.051 52.037 0.023 0.000 0.836 490 A CB 0.000 19.011 19.000 0.018 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486