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 3h66_1_B 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 0.000 175.891 175.900 -0.016 0.000 1.272 176 Y CA 0.000 58.133 58.100 0.054 0.000 1.940 176 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 177 S N 2.224 117.585 115.700 -0.566 0.000 2.582 177 S HA 0.513 4.982 4.470 -0.001 0.000 0.234 177 S C 0.754 174.758 174.600 -0.994 0.000 0.961 177 S CA 0.043 57.916 58.200 -0.545 0.000 0.953 177 S CB 0.299 63.384 63.200 -0.192 0.000 0.800 177 S HN 0.944 nan 8.310 nan 0.000 0.471 178 G N 2.185 109.772 108.800 -2.022 0.000 2.563 178 G HA2 0.560 4.519 3.960 -0.001 0.000 0.283 178 G HA3 0.560 4.519 3.960 -0.001 0.000 0.283 178 G C -2.955 171.252 174.900 -1.154 0.000 1.309 178 G CA -1.843 41.919 45.100 -2.231 0.000 1.022 178 G HN 0.254 nan 8.290 nan 0.000 0.501 179 P HA 0.280 nan 4.420 nan 0.000 0.279 179 P C -0.877 176.520 177.300 0.162 0.000 1.239 179 P CA -0.050 62.892 63.100 -0.263 0.000 0.789 179 P CB 1.126 32.613 31.700 -0.354 0.000 0.933 180 K N 2.278 122.767 120.400 0.148 0.000 2.385 180 K HA 0.540 4.859 4.320 -0.001 0.000 0.248 180 K C -0.255 176.252 176.600 -0.155 0.000 0.955 180 K CA -1.056 55.265 56.287 0.057 0.000 0.816 180 K CB 1.657 34.172 32.500 0.025 0.000 1.250 180 K HN 0.302 nan 8.250 nan 0.000 0.434 181 L N 1.570 122.571 121.223 -0.370 0.000 2.417 181 L HA 0.145 4.484 4.340 -0.001 0.000 0.268 181 L C 0.310 176.998 176.870 -0.304 0.000 1.158 181 L CA -0.195 54.298 54.840 -0.578 0.000 0.819 181 L CB 0.382 42.090 42.059 -0.585 0.000 1.112 181 L HN 0.536 nan 8.230 nan 0.000 0.458 182 E N 2.040 122.079 120.200 -0.270 0.000 1.892 182 E HA 0.161 4.510 4.350 -0.001 0.000 0.271 182 E C -1.104 175.405 176.600 -0.152 0.000 1.146 182 E CA 0.065 56.364 56.400 -0.169 0.000 1.096 182 E CB -0.044 29.581 29.700 -0.125 0.000 1.155 182 E HN 0.548 nan 8.360 nan 0.000 0.458 183 D N 1.124 121.437 120.400 -0.145 0.000 2.909 183 D HA -0.074 4.565 4.640 -0.001 0.000 0.203 183 D C 0.505 176.725 176.300 -0.134 0.000 1.031 183 D CA 0.665 54.596 54.000 -0.115 0.000 0.813 183 D CB -0.932 39.811 40.800 -0.095 0.000 1.017 183 D HN 0.645 nan 8.370 nan 0.000 0.444 184 G N 0.768 109.471 108.800 -0.162 0.000 2.249 184 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.273 184 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.273 184 G C 0.087 174.859 174.900 -0.214 0.000 1.036 184 G CA 0.837 45.830 45.100 -0.178 0.000 0.824 184 G HN 0.450 nan 8.290 nan 0.000 0.504 185 K N -0.001 120.243 120.400 -0.260 0.000 2.525 185 K HA 0.572 4.891 4.320 -0.001 0.000 0.254 185 K C -0.138 176.274 176.600 -0.312 0.000 0.934 185 K CA -0.622 55.522 56.287 -0.240 0.000 0.802 185 K CB 2.224 34.624 32.500 -0.168 0.000 1.295 185 K HN 0.159 nan 8.250 nan 0.000 0.433 186 V N 2.504 122.243 119.914 -0.292 0.000 2.732 186 V HA 0.457 4.576 4.120 -0.001 0.000 0.297 186 V C 0.290 176.268 176.094 -0.194 0.000 1.060 186 V CA -0.215 61.905 62.300 -0.300 0.000 1.038 186 V CB 1.295 32.992 31.823 -0.209 0.000 1.003 186 V HN 0.987 nan 8.190 nan 0.000 0.481 187 T N 0.559 115.053 114.554 -0.099 0.000 2.923 187 T HA 0.399 4.748 4.350 -0.001 0.000 0.311 187 T C 0.818 175.482 174.700 -0.061 0.000 1.183 187 T CA -0.584 61.464 62.100 -0.087 0.000 1.020 187 T CB 1.426 70.263 68.868 -0.053 0.000 1.165 187 T HN 0.417 nan 8.240 nan 0.000 0.482 188 I N 1.903 122.420 120.570 -0.089 0.000 2.367 188 I HA -0.221 3.948 4.170 -0.001 0.000 0.256 188 I C 1.900 178.002 176.117 -0.024 0.000 1.132 188 I CA 2.616 63.893 61.300 -0.039 0.000 1.397 188 I CB -0.454 37.581 38.000 0.059 0.000 1.074 188 I HN 0.908 nan 8.210 nan 0.000 0.435 189 S N -0.769 114.925 115.700 -0.010 0.000 2.517 189 S HA -0.074 4.395 4.470 -0.001 0.000 0.214 189 S C 1.832 176.414 174.600 -0.029 0.000 0.991 189 S CA -0.285 57.903 58.200 -0.020 0.000 0.906 189 S CB -0.678 62.517 63.200 -0.008 0.000 0.789 189 S HN 0.448 nan 8.310 nan 0.000 0.513 190 F N 3.098 122.957 119.950 -0.151 0.000 2.126 190 F HA -0.013 4.513 4.527 -0.001 0.000 0.299 190 F C 2.070 177.743 175.800 -0.212 0.000 1.096 190 F CA 1.541 59.432 58.000 -0.181 0.000 1.255 190 F CB -0.364 38.518 39.000 -0.198 0.000 0.997 190 F HN 0.136 nan 8.300 nan 0.000 0.479 191 M N 0.386 119.771 119.600 -0.358 0.000 2.200 191 M HA -0.121 4.358 4.480 -0.001 0.000 0.265 191 M C 1.997 178.084 176.300 -0.355 0.000 1.066 191 M CA 1.406 56.358 55.300 -0.580 0.000 1.127 191 M CB -1.143 30.967 32.600 -0.817 0.000 1.379 191 M HN 0.169 nan 8.290 nan 0.000 0.420 192 K N 0.325 120.617 120.400 -0.180 0.000 2.097 192 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 192 K C 1.827 178.356 176.600 -0.118 0.000 1.050 192 K CA 1.204 57.444 56.287 -0.079 0.000 0.938 192 K CB -0.203 32.288 32.500 -0.016 0.000 0.718 192 K HN 0.453 nan 8.250 nan 0.000 0.442 193 E N 0.937 121.021 120.200 -0.192 0.000 2.204 193 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 193 E C 1.901 178.326 176.600 -0.292 0.000 0.989 193 E CA 0.556 56.835 56.400 -0.201 0.000 0.824 193 E CB -0.024 29.551 29.700 -0.208 0.000 0.756 193 E HN 0.112 nan 8.360 nan 0.000 0.477 194 L N 0.219 121.120 121.223 -0.536 0.000 2.109 194 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 194 L C 2.073 178.834 176.870 -0.182 0.000 1.086 194 L CA 1.481 55.991 54.840 -0.550 0.000 0.760 194 L CB -0.095 41.485 42.059 -0.798 0.000 0.910 194 L HN 0.129 nan 8.230 nan 0.000 0.437 195 M N -1.105 118.468 119.600 -0.045 0.000 2.159 195 M HA -0.237 4.242 4.480 -0.001 0.000 0.263 195 M C 2.287 178.735 176.300 0.247 0.000 1.063 195 M CA 1.962 57.396 55.300 0.223 0.000 1.110 195 M CB -0.197 32.528 32.600 0.209 0.000 1.374 195 M HN 0.379 nan 8.290 nan 0.000 0.411 196 Q N -0.071 119.815 119.800 0.144 0.000 2.096 196 Q HA -0.175 4.164 4.340 -0.001 0.000 0.197 196 Q C 1.854 177.985 176.000 0.217 0.000 0.964 196 Q CA 1.523 57.426 55.803 0.166 0.000 0.838 196 Q CB -0.460 28.349 28.738 0.120 0.000 0.906 196 Q HN 0.645 nan 8.270 nan 0.000 0.444 197 W N -0.431 120.829 121.300 -0.066 0.000 2.325 197 W HA -0.274 4.386 4.660 -0.001 0.000 0.299 197 W C 0.914 177.465 176.519 0.054 0.000 1.215 197 W CA 1.261 58.558 57.345 -0.079 0.000 1.244 197 W CB -0.002 29.307 29.460 -0.250 0.000 1.140 197 W HN 0.275 nan 8.180 nan 0.000 0.523 198 Y N 0.544 120.924 120.300 0.133 0.000 2.269 198 Y HA -0.083 4.466 4.550 -0.001 0.000 0.294 198 Y C 2.508 178.385 175.900 -0.040 0.000 1.120 198 Y CA 1.278 59.325 58.100 -0.088 0.000 1.159 198 Y CB -1.184 37.098 38.460 -0.298 0.000 1.024 198 Y HN -0.092 nan 8.280 nan 0.000 0.532 199 K N 0.301 120.909 120.400 0.347 0.000 2.059 199 K HA -0.189 4.130 4.320 -0.001 0.000 0.212 199 K C 0.015 176.761 176.600 0.243 0.000 1.050 199 K CA 1.972 58.469 56.287 0.350 0.000 0.927 199 K CB -0.173 32.500 32.500 0.288 0.000 0.714 199 K HN 0.237 nan 8.250 nan 0.000 0.447 200 D N 1.232 121.686 120.400 0.090 0.000 2.881 200 D HA -0.000 4.639 4.640 -0.001 0.000 0.240 200 D C -0.421 175.834 176.300 -0.076 0.000 1.249 200 D CA 0.154 54.152 54.000 -0.004 0.000 0.839 200 D CB 0.395 41.156 40.800 -0.065 0.000 1.042 200 D HN 0.251 nan 8.370 nan 0.000 0.475 201 Q N -0.565 119.235 119.800 -0.001 0.000 2.481 201 Q HA -0.224 4.115 4.340 -0.001 0.000 0.272 201 Q C -0.300 175.622 176.000 -0.129 0.000 1.157 201 Q CA 0.928 56.721 55.803 -0.016 0.000 0.935 201 Q CB -1.486 27.274 28.738 0.037 0.000 1.338 201 Q HN 0.416 nan 8.270 nan 0.000 0.494 202 K N 0.942 121.150 120.400 -0.320 0.000 2.123 202 K HA 0.521 4.841 4.320 -0.001 0.000 0.248 202 K C -0.065 176.487 176.600 -0.080 0.000 0.969 202 K CA -0.712 55.251 56.287 -0.541 0.000 0.882 202 K CB 1.226 32.617 32.500 -1.848 0.000 1.080 202 K HN 0.007 nan 8.250 nan 0.000 0.441 203 K N 2.164 122.674 120.400 0.185 0.000 2.159 203 K HA 0.289 4.609 4.320 -0.001 0.000 0.266 203 K C -0.817 176.220 176.600 0.728 0.000 0.975 203 K CA -0.722 55.789 56.287 0.374 0.000 0.865 203 K CB 0.851 33.447 32.500 0.159 0.000 1.087 203 K HN 0.489 nan 8.250 nan 0.000 0.446 204 L N 2.811 124.450 121.223 0.694 0.000 2.439 204 L HA 0.365 4.704 4.340 -0.001 0.000 0.261 204 L C -0.345 176.805 176.870 0.466 0.000 1.153 204 L CA -0.158 55.014 54.840 0.555 0.000 0.808 204 L CB 0.712 42.992 42.059 0.369 0.000 1.126 204 L HN 0.822 nan 8.230 nan 0.000 0.460 205 H N 1.793 120.931 119.070 0.113 0.000 2.707 205 H HA 0.193 4.749 4.556 -0.001 0.000 0.359 205 H C 1.109 176.441 175.328 0.007 0.000 1.113 205 H CA 0.690 56.644 56.048 -0.156 0.000 1.422 205 H CB 0.887 30.174 29.762 -0.790 0.000 1.443 205 H HN 0.664 nan 8.280 nan 0.000 0.591 206 R N 3.515 123.818 120.500 -0.328 0.000 2.140 206 R HA -0.217 4.122 4.340 -0.001 0.000 0.250 206 R C 0.984 177.236 176.300 -0.081 0.000 1.150 206 R CA 1.962 57.920 56.100 -0.236 0.000 0.966 206 R CB -0.343 29.802 30.300 -0.258 0.000 0.869 206 R HN 0.556 nan 8.270 nan 0.000 0.445 207 K N 0.354 120.825 120.400 0.119 0.000 2.228 207 K HA 0.028 4.347 4.320 -0.001 0.000 0.202 207 K C 2.352 178.983 176.600 0.051 0.000 1.051 207 K CA 1.147 57.480 56.287 0.076 0.000 0.960 207 K CB -0.037 32.507 32.500 0.074 0.000 0.743 207 K HN 0.242 nan 8.250 nan 0.000 0.458 208 C N 1.142 120.471 119.300 0.049 0.000 2.436 208 C HA -0.091 4.368 4.460 -0.001 0.000 0.277 208 C C 2.907 177.912 174.990 0.025 0.000 1.241 208 C CA 0.886 59.914 59.018 0.017 0.000 1.721 208 C CB -0.984 26.831 27.740 0.124 0.000 2.043 208 C HN 0.532 nan 8.230 nan 0.000 0.472 209 A N 0.012 122.853 122.820 0.035 0.000 1.882 209 A HA -0.352 3.967 4.320 -0.001 0.000 0.220 209 A C 2.060 179.569 177.584 -0.125 0.000 1.253 209 A CA 2.469 54.469 52.037 -0.060 0.000 0.664 209 A CB -1.478 17.347 19.000 -0.292 0.000 0.838 209 A HN 0.734 nan 8.150 nan 0.000 0.460 210 Y N 0.126 120.275 120.300 -0.251 0.000 2.256 210 Y HA -0.241 4.308 4.550 -0.001 0.000 0.288 210 Y C 2.578 178.360 175.900 -0.196 0.000 1.155 210 Y CA 2.288 60.242 58.100 -0.243 0.000 1.203 210 Y CB -0.214 38.120 38.460 -0.211 0.000 0.980 210 Y HN 0.491 nan 8.280 nan 0.000 0.530 211 Q N 0.055 119.834 119.800 -0.035 0.000 2.049 211 Q HA -0.129 4.210 4.340 -0.001 0.000 0.198 211 Q C 2.258 178.128 176.000 -0.216 0.000 0.971 211 Q CA 1.949 57.684 55.803 -0.114 0.000 0.833 211 Q CB -0.089 28.594 28.738 -0.093 0.000 0.896 211 Q HN 0.561 nan 8.270 nan 0.000 0.434 212 I N 0.472 120.941 120.570 -0.168 0.000 2.179 212 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 212 I C 2.123 178.081 176.117 -0.264 0.000 1.088 212 I CA 1.049 62.257 61.300 -0.153 0.000 1.357 212 I CB -0.343 37.644 38.000 -0.021 0.000 1.051 212 I HN 0.243 nan 8.210 nan 0.000 0.409 213 L N 0.463 121.489 121.223 -0.329 0.000 1.978 213 L HA -0.252 4.087 4.340 -0.001 0.000 0.218 213 L C 2.662 179.255 176.870 -0.462 0.000 1.075 213 L CA 2.012 56.573 54.840 -0.466 0.000 0.767 213 L CB -0.805 40.916 42.059 -0.563 0.000 0.890 213 L HN 0.309 nan 8.230 nan 0.000 0.434 214 V N -3.164 116.449 119.914 -0.501 0.000 2.871 214 V HA -0.146 3.973 4.120 -0.001 0.000 0.256 214 V C 1.995 177.900 176.094 -0.315 0.000 1.082 214 V CA 1.069 63.109 62.300 -0.433 0.000 1.105 214 V CB -0.252 31.268 31.823 -0.505 0.000 0.713 214 V HN 0.498 nan 8.190 nan 0.000 0.473 215 Q N -0.182 119.447 119.800 -0.284 0.000 2.245 215 Q HA 0.011 4.350 4.340 -0.001 0.000 0.201 215 Q C 2.357 178.224 176.000 -0.222 0.000 0.955 215 Q CA 1.423 57.093 55.803 -0.223 0.000 0.870 215 Q CB 0.163 28.785 28.738 -0.193 0.000 0.945 215 Q HN 0.599 nan 8.270 nan 0.000 0.461 216 V N 1.354 121.102 119.914 -0.277 0.000 2.283 216 V HA -0.244 3.875 4.120 -0.001 0.000 0.243 216 V C 2.319 178.246 176.094 -0.278 0.000 1.039 216 V CA 1.738 63.861 62.300 -0.295 0.000 1.016 216 V CB -0.277 31.262 31.823 -0.473 0.000 0.650 216 V HN 0.279 nan 8.190 nan 0.000 0.449 217 K N -0.261 119.949 120.400 -0.315 0.000 2.173 217 K HA -0.319 4.000 4.320 -0.001 0.000 0.207 217 K C 1.996 178.412 176.600 -0.306 0.000 1.046 217 K CA 2.386 58.531 56.287 -0.237 0.000 0.929 217 K CB -0.133 32.249 32.500 -0.197 0.000 0.720 217 K HN 0.658 nan 8.250 nan 0.000 0.453 218 E N 0.397 120.432 120.200 -0.275 0.000 2.007 218 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 218 E C 1.844 178.295 176.600 -0.248 0.000 0.999 218 E CA 1.883 58.122 56.400 -0.269 0.000 0.811 218 E CB -0.364 29.211 29.700 -0.207 0.000 0.762 218 E HN 0.088 nan 8.360 nan 0.000 0.450 219 V N 1.108 120.917 119.914 -0.175 0.000 2.233 219 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 219 V C 2.627 178.672 176.094 -0.081 0.000 1.050 219 V CA 2.167 64.403 62.300 -0.107 0.000 1.010 219 V CB -0.731 31.057 31.823 -0.057 0.000 0.637 219 V HN 0.338 nan 8.190 nan 0.000 0.444 220 L N 1.043 122.236 121.223 -0.050 0.000 2.043 220 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 220 L C 2.689 179.534 176.870 -0.041 0.000 1.075 220 L CA 2.053 56.922 54.840 0.048 0.000 0.752 220 L CB -1.027 41.124 42.059 0.154 0.000 0.891 220 L HN 0.567 nan 8.230 nan 0.000 0.432 221 S N -0.539 114.943 115.700 -0.362 0.000 2.423 221 S HA -0.111 4.358 4.470 -0.001 0.000 0.231 221 S C 1.734 176.013 174.600 -0.536 0.000 1.014 221 S CA 0.587 58.231 58.200 -0.926 0.000 0.965 221 S CB -0.275 61.871 63.200 -1.756 0.000 0.785 221 S HN 0.298 nan 8.310 nan 0.000 0.495 222 K N 1.482 121.702 120.400 -0.299 0.000 2.555 222 K HA 0.290 4.609 4.320 -0.001 0.000 0.193 222 K C 0.499 177.083 176.600 -0.028 0.000 1.032 222 K CA -0.003 56.201 56.287 -0.137 0.000 1.004 222 K CB -0.872 31.567 32.500 -0.101 0.000 0.804 222 K HN 0.487 nan 8.250 nan 0.000 0.496 223 L N 0.686 121.924 121.223 0.025 0.000 2.399 223 L HA 0.162 4.501 4.340 -0.001 0.000 0.266 223 L C 0.915 177.858 176.870 0.122 0.000 1.114 223 L CA -0.596 54.297 54.840 0.087 0.000 0.804 223 L CB 1.215 43.350 42.059 0.127 0.000 1.146 223 L HN -0.039 nan 8.230 nan 0.000 0.451 224 S N 0.172 115.934 115.700 0.103 0.000 2.573 224 S HA -0.009 4.460 4.470 -0.001 0.000 0.277 224 S C 1.296 175.974 174.600 0.130 0.000 1.346 224 S CA -0.351 57.912 58.200 0.105 0.000 1.034 224 S CB 0.980 64.225 63.200 0.075 0.000 0.879 224 S HN 0.699 nan 8.310 nan 0.000 0.528 225 T N 2.813 117.446 114.554 0.132 0.000 2.778 225 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 225 T C 0.451 175.215 174.700 0.107 0.000 1.050 225 T CA 1.265 63.441 62.100 0.127 0.000 1.137 225 T CB -0.338 68.595 68.868 0.108 0.000 0.860 225 T HN 0.460 nan 8.240 nan 0.000 0.468 226 L N 1.970 123.246 121.223 0.088 0.000 2.319 226 L HA 0.533 4.873 4.340 -0.001 0.000 0.281 226 L C -0.740 176.161 176.870 0.052 0.000 1.005 226 L CA -0.910 53.973 54.840 0.071 0.000 0.828 226 L CB 1.305 43.404 42.059 0.067 0.000 1.227 226 L HN -0.188 nan 8.230 nan 0.000 0.415 227 V N 4.725 124.660 119.914 0.034 0.000 2.530 227 V HA 0.313 4.433 4.120 -0.001 0.000 0.282 227 V C 0.126 176.202 176.094 -0.030 0.000 1.048 227 V CA -0.360 61.940 62.300 0.000 0.000 0.997 227 V CB 0.902 32.697 31.823 -0.047 0.000 0.987 227 V HN 0.770 nan 8.190 nan 0.000 0.477 228 E N 2.982 123.167 120.200 -0.024 0.000 2.145 228 E HA 0.494 4.843 4.350 -0.001 0.000 0.262 228 E C -0.720 175.856 176.600 -0.040 0.000 0.883 228 E CA -0.382 56.001 56.400 -0.029 0.000 0.748 228 E CB 1.765 31.460 29.700 -0.008 0.000 1.140 228 E HN 0.709 nan 8.360 nan 0.000 0.417 229 T N 1.438 115.956 114.554 -0.061 0.000 2.932 229 T HA 0.495 4.844 4.350 -0.001 0.000 0.289 229 T C -0.339 174.343 174.700 -0.030 0.000 1.039 229 T CA -0.674 61.392 62.100 -0.058 0.000 1.024 229 T CB 1.802 70.599 68.868 -0.120 0.000 1.090 229 T HN 0.191 nan 8.240 nan 0.000 0.496 230 T N 2.735 117.284 114.554 -0.008 0.000 2.840 230 T HA 0.485 4.834 4.350 -0.001 0.000 0.287 230 T C -1.133 173.579 174.700 0.019 0.000 0.991 230 T CA -0.572 61.531 62.100 0.005 0.000 0.964 230 T CB 0.813 69.690 68.868 0.014 0.000 0.954 230 T HN 0.138 nan 8.240 nan 0.000 0.438 231 L N 3.943 125.175 121.223 0.015 0.000 2.265 231 L HA 0.476 4.815 4.340 -0.001 0.000 0.289 231 L C 0.415 177.297 176.870 0.020 0.000 1.033 231 L CA -0.430 54.423 54.840 0.022 0.000 0.814 231 L CB 0.774 42.839 42.059 0.011 0.000 1.203 231 L HN 0.507 nan 8.230 nan 0.000 0.423 232 K N 1.831 122.246 120.400 0.025 0.000 2.149 232 K HA 0.052 4.371 4.320 -0.001 0.000 0.245 232 K C 1.139 177.747 176.600 0.014 0.000 1.024 232 K CA -0.120 56.179 56.287 0.020 0.000 0.899 232 K CB 0.558 33.071 32.500 0.023 0.000 1.038 232 K HN 0.641 nan 8.250 nan 0.000 0.496 233 E N 0.406 120.613 120.200 0.012 0.000 2.233 233 E HA -0.343 4.006 4.350 -0.001 0.000 0.210 233 E C 0.622 177.226 176.600 0.006 0.000 1.046 233 E CA 2.456 58.862 56.400 0.010 0.000 0.844 233 E CB 0.040 29.746 29.700 0.009 0.000 0.741 233 E HN 0.735 nan 8.360 nan 0.000 0.465 234 T N -2.363 112.193 114.554 0.003 0.000 2.969 234 T HA 0.171 4.521 4.350 -0.001 0.000 0.250 234 T C 0.516 175.209 174.700 -0.011 0.000 1.021 234 T CA -0.257 61.840 62.100 -0.003 0.000 1.003 234 T CB 0.216 69.081 68.868 -0.005 0.000 1.040 234 T HN 0.041 nan 8.240 nan 0.000 0.492 235 E N 2.135 122.333 120.200 -0.004 0.000 2.398 235 E HA 0.297 4.646 4.350 -0.001 0.000 0.263 235 E C 0.110 176.698 176.600 -0.020 0.000 1.046 235 E CA -0.082 56.314 56.400 -0.007 0.000 0.908 235 E CB 0.560 30.272 29.700 0.021 0.000 0.963 235 E HN 0.537 nan 8.360 nan 0.000 0.431 236 K N 2.193 122.565 120.400 -0.047 0.000 2.346 236 K HA 0.699 5.018 4.320 -0.001 0.000 0.238 236 K C -0.835 175.721 176.600 -0.074 0.000 1.039 236 K CA -0.889 55.352 56.287 -0.077 0.000 0.861 236 K CB 1.625 34.034 32.500 -0.150 0.000 1.278 236 K HN 0.441 nan 8.250 nan 0.000 0.460 237 I N 0.364 120.879 120.570 -0.091 0.000 2.802 237 I HA 0.241 4.410 4.170 -0.001 0.000 0.298 237 I C -1.256 174.768 176.117 -0.155 0.000 1.176 237 I CA -0.553 60.688 61.300 -0.098 0.000 1.025 237 I CB 2.851 40.832 38.000 -0.031 0.000 1.243 237 I HN 0.755 nan 8.210 nan 0.000 0.424 238 T N 5.275 119.655 114.554 -0.289 0.000 2.882 238 T HA 0.505 4.854 4.350 -0.001 0.000 0.287 238 T C -0.705 173.850 174.700 -0.242 0.000 0.992 238 T CA -0.356 61.570 62.100 -0.290 0.000 1.076 238 T CB 1.551 69.973 68.868 -0.742 0.000 0.961 238 T HN 0.255 nan 8.240 nan 0.000 0.490 239 V N 2.550 122.387 119.914 -0.129 0.000 2.444 239 V HA 0.381 4.501 4.120 -0.001 0.000 0.294 239 V C -0.184 175.817 176.094 -0.155 0.000 1.022 239 V CA -0.840 61.381 62.300 -0.132 0.000 0.850 239 V CB 1.326 33.112 31.823 -0.062 0.000 0.992 239 V HN 1.040 nan 8.190 nan 0.000 0.426 240 C N 3.757 122.855 119.300 -0.337 0.000 2.435 240 C HA 0.853 5.312 4.460 -0.001 0.000 0.333 240 C C 1.243 176.139 174.990 -0.157 0.000 1.202 240 C CA -0.393 58.436 59.018 -0.316 0.000 1.830 240 C CB 1.035 28.329 27.740 -0.744 0.000 2.326 240 C HN 1.051 nan 8.230 nan 0.000 0.507 241 G N 1.005 109.785 108.800 -0.034 0.000 2.531 241 G HA2 0.398 4.357 3.960 -0.001 0.000 0.253 241 G HA3 0.398 4.357 3.960 -0.001 0.000 0.253 241 G C -0.767 174.089 174.900 -0.073 0.000 1.439 241 G CA -0.288 44.801 45.100 -0.018 0.000 1.056 241 G HN 0.767 nan 8.290 nan 0.000 0.555 242 D N -0.439 119.870 120.400 -0.151 0.000 2.548 242 D HA 0.216 4.855 4.640 -0.001 0.000 0.231 242 D C 1.266 177.404 176.300 -0.270 0.000 1.142 242 D CA 1.115 54.965 54.000 -0.251 0.000 0.866 242 D CB 0.911 41.685 40.800 -0.043 0.000 1.190 242 D HN 0.420 nan 8.370 nan 0.000 0.469 243 T N -3.097 111.367 114.554 -0.151 0.000 3.029 243 T HA -0.025 4.324 4.350 -0.001 0.000 0.256 243 T C 0.380 175.128 174.700 0.080 0.000 0.914 243 T CA -0.319 61.802 62.100 0.034 0.000 0.880 243 T CB -0.084 68.886 68.868 0.170 0.000 1.246 243 T HN 0.508 nan 8.240 nan 0.000 0.523 244 H N 2.167 121.251 119.070 0.023 0.000 2.506 244 H HA -0.181 4.374 4.556 -0.001 0.000 0.323 244 H C 1.653 177.004 175.328 0.037 0.000 1.076 244 H CA 1.306 57.352 56.048 -0.003 0.000 1.108 244 H CB -1.786 28.022 29.762 0.077 0.000 1.569 244 H HN 1.016 nan 8.280 nan 0.000 0.399 245 G N 0.440 109.323 108.800 0.138 0.000 2.205 245 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.261 245 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.261 245 G C 0.603 175.669 174.900 0.277 0.000 0.980 245 G CA 0.420 45.620 45.100 0.166 0.000 0.632 245 G HN 0.573 nan 8.290 nan 0.000 0.533 246 Q N 0.035 119.992 119.800 0.262 0.000 3.179 246 Q HA 0.409 4.748 4.340 -0.001 0.000 0.328 246 Q C 1.290 177.457 176.000 0.279 0.000 1.336 246 Q CA -0.440 55.551 55.803 0.312 0.000 0.939 246 Q CB -0.240 28.662 28.738 0.273 0.000 1.658 246 Q HN 0.537 nan 8.270 nan 0.000 0.486 247 F N 0.555 120.607 119.950 0.171 0.000 2.154 247 F HA -0.296 4.230 4.527 -0.002 0.000 0.301 247 F C 1.014 176.661 175.800 -0.254 0.000 1.087 247 F CA 1.650 59.590 58.000 -0.101 0.000 1.274 247 F CB 0.023 38.873 39.000 -0.251 0.000 1.009 247 F HN 0.281 nan 8.300 nan 0.000 0.485 248 Y N 0.436 120.676 120.300 -0.101 0.000 2.293 248 Y HA -0.173 4.377 4.550 -0.001 0.000 0.291 248 Y C 2.311 178.157 175.900 -0.089 0.000 1.137 248 Y CA 1.376 59.385 58.100 -0.153 0.000 1.202 248 Y CB -0.873 37.587 38.460 -0.001 0.000 0.990 248 Y HN 0.132 nan 8.280 nan 0.000 0.537 249 D N -0.130 120.363 120.400 0.154 0.000 2.317 249 D HA -0.078 4.562 4.640 -0.001 0.000 0.211 249 D C 2.014 178.285 176.300 -0.048 0.000 0.966 249 D CA 0.645 54.731 54.000 0.144 0.000 0.876 249 D CB -0.058 40.938 40.800 0.327 0.000 0.927 249 D HN 0.353 nan 8.370 nan 0.000 0.519 250 L N 0.445 121.554 121.223 -0.190 0.000 2.179 250 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 250 L C 2.019 178.553 176.870 -0.558 0.000 1.096 250 L CA 0.995 55.624 54.840 -0.351 0.000 0.779 250 L CB -0.284 41.576 42.059 -0.331 0.000 0.922 250 L HN -0.086 nan 8.230 nan 0.000 0.443 251 L N -0.111 120.814 121.223 -0.497 0.000 1.994 251 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 251 L C 2.400 179.179 176.870 -0.153 0.000 1.071 251 L CA 1.741 56.403 54.840 -0.298 0.000 0.745 251 L CB -0.784 41.060 42.059 -0.357 0.000 0.892 251 L HN 0.405 nan 8.230 nan 0.000 0.431 252 N N 0.610 119.223 118.700 -0.146 0.000 2.094 252 N HA -0.221 4.518 4.740 -0.001 0.000 0.191 252 N C 1.740 177.108 175.510 -0.237 0.000 1.023 252 N CA 1.407 54.390 53.050 -0.112 0.000 0.857 252 N CB -0.188 38.270 38.487 -0.048 0.000 1.013 252 N HN 0.235 nan 8.380 nan 0.000 0.426 253 I N -0.407 119.922 120.570 -0.402 0.000 2.091 253 I HA -0.332 3.837 4.170 -0.001 0.000 0.239 253 I C 1.537 177.561 176.117 -0.154 0.000 1.061 253 I CA 1.156 62.175 61.300 -0.468 0.000 1.317 253 I CB -0.489 37.216 38.000 -0.492 0.000 1.031 253 I HN 0.082 nan 8.210 nan 0.000 0.401 254 F N 1.235 121.120 119.950 -0.108 0.000 2.192 254 F HA -0.216 4.310 4.527 -0.001 0.000 0.301 254 F C 2.490 178.257 175.800 -0.055 0.000 1.079 254 F CA 1.230 59.179 58.000 -0.084 0.000 1.303 254 F CB -1.082 37.842 39.000 -0.128 0.000 1.024 254 F HN 0.231 nan 8.300 nan 0.000 0.494 255 E N -0.069 120.205 120.200 0.123 0.000 2.112 255 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 255 E C 2.359 178.990 176.600 0.052 0.000 0.979 255 E CA 0.647 57.091 56.400 0.073 0.000 0.814 255 E CB -0.316 29.413 29.700 0.048 0.000 0.762 255 E HN 0.355 nan 8.360 nan 0.000 0.460 256 L N 0.755 121.994 121.223 0.027 0.000 2.046 256 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 256 L C 2.000 178.905 176.870 0.059 0.000 1.077 256 L CA 1.165 56.031 54.840 0.045 0.000 0.747 256 L CB -0.169 41.925 42.059 0.059 0.000 0.896 256 L HN 0.162 nan 8.230 nan 0.000 0.432 257 N N -0.854 117.871 118.700 0.042 0.000 2.118 257 N HA 0.207 4.946 4.740 -0.001 0.000 0.226 257 N C -0.093 175.459 175.510 0.071 0.000 1.305 257 N CA 0.669 53.736 53.050 0.029 0.000 0.890 257 N CB 1.192 39.577 38.487 -0.170 0.000 1.118 257 N HN 0.253 nan 8.380 nan 0.000 0.511 258 G N 0.489 109.350 108.800 0.101 0.000 2.617 258 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.686 258 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.686 258 G C -0.926 174.003 174.900 0.048 0.000 1.214 258 G CA -0.599 44.542 45.100 0.068 0.000 0.796 258 G HN 0.182 nan 8.290 nan 0.000 0.654 259 L N 2.102 123.258 121.223 -0.111 0.000 2.473 259 L HA 0.325 4.664 4.340 -0.001 0.000 0.268 259 L C -1.311 175.320 176.870 -0.399 0.000 1.215 259 L CA -1.454 53.153 54.840 -0.389 0.000 0.823 259 L CB 0.528 42.436 42.059 -0.251 0.000 1.099 259 L HN 0.390 nan 8.230 nan 0.000 0.483 260 P HA 0.207 nan 4.420 nan 0.000 0.274 260 P C -0.853 176.068 177.300 -0.632 0.000 1.256 260 P CA -0.189 62.600 63.100 -0.518 0.000 0.795 260 P CB 1.306 32.509 31.700 -0.827 0.000 1.038 261 S N -1.192 114.029 115.700 -0.798 0.000 2.692 261 S HA 0.095 4.564 4.470 -0.001 0.000 0.266 261 S C 0.241 174.448 174.600 -0.654 0.000 1.012 261 S CA -0.585 56.841 58.200 -1.289 0.000 0.903 261 S CB -0.367 62.470 63.200 -0.604 0.000 1.164 261 S HN 0.180 nan 8.310 nan 0.000 0.472 262 E N 1.016 120.905 120.200 -0.518 0.000 2.338 262 E HA 0.079 4.428 4.350 -0.001 0.000 0.197 262 E C 1.398 177.720 176.600 -0.463 0.000 1.007 262 E CA 1.523 57.556 56.400 -0.612 0.000 0.849 262 E CB -0.246 29.111 29.700 -0.572 0.000 0.774 262 E HN 0.776 nan 8.360 nan 0.000 0.506 263 T N -2.895 111.495 114.554 -0.274 0.000 3.174 263 T HA 0.178 4.527 4.350 -0.001 0.000 0.269 263 T C 0.409 175.028 174.700 -0.135 0.000 1.017 263 T CA -0.520 61.472 62.100 -0.179 0.000 0.899 263 T CB -0.222 68.565 68.868 -0.136 0.000 1.077 263 T HN -0.005 nan 8.240 nan 0.000 0.552 264 N N 2.214 120.834 118.700 -0.132 0.000 2.679 264 N HA 0.243 4.982 4.740 -0.001 0.000 0.302 264 N C -3.092 172.448 175.510 0.049 0.000 1.941 264 N CA -1.513 51.490 53.050 -0.078 0.000 0.875 264 N CB 1.353 39.800 38.487 -0.066 0.000 1.278 264 N HN 0.157 nan 8.380 nan 0.000 0.490 265 P HA 0.119 nan 4.420 nan 0.000 0.271 265 P C -1.209 176.221 177.300 0.217 0.000 1.216 265 P CA 0.357 63.600 63.100 0.238 0.000 0.776 265 P CB 0.560 32.417 31.700 0.261 0.000 0.881 266 Y N 1.125 121.475 120.300 0.083 0.000 2.549 266 Y HA 0.471 5.020 4.550 -0.001 0.000 0.339 266 Y C 0.513 176.351 175.900 -0.103 0.000 1.053 266 Y CA -0.912 57.172 58.100 -0.028 0.000 1.105 266 Y CB 1.468 39.960 38.460 0.053 0.000 1.258 266 Y HN 0.146 nan 8.280 nan 0.000 0.478 267 I N 2.739 123.318 120.570 0.015 0.000 2.433 267 I HA 0.268 4.437 4.170 -0.001 0.000 0.292 267 I C -1.250 174.834 176.117 -0.054 0.000 1.001 267 I CA -0.845 60.475 61.300 0.034 0.000 1.119 267 I CB 1.235 39.238 38.000 0.006 0.000 1.289 267 I HN 0.401 nan 8.210 nan 0.000 0.438 268 F N 4.032 124.003 119.950 0.036 0.000 2.375 268 F HA 0.286 4.813 4.527 -0.002 0.000 0.361 268 F C 1.017 176.935 175.800 0.196 0.000 1.117 268 F CA -0.789 57.308 58.000 0.161 0.000 1.037 268 F CB 0.696 39.862 39.000 0.277 0.000 1.192 268 F HN 0.391 nan 8.300 nan 0.000 0.452 269 N N 3.406 122.184 118.700 0.130 0.000 3.193 269 N HA 0.262 5.002 4.740 -0.001 0.000 0.312 269 N C 0.545 176.038 175.510 -0.029 0.000 1.261 269 N CA 0.775 53.867 53.050 0.070 0.000 1.208 269 N CB -0.456 38.050 38.487 0.032 0.000 1.471 269 N HN 0.871 nan 8.380 nan 0.000 0.548 270 G N 1.554 110.165 108.800 -0.316 0.000 2.907 270 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 270 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 270 G C -0.578 173.710 174.900 -1.020 0.000 1.448 270 G CA -0.109 44.376 45.100 -1.026 0.000 0.911 270 G HN 0.609 nan 8.290 nan 0.000 0.553 271 D N -1.739 117.922 120.400 -1.233 0.000 2.848 271 D HA -0.139 4.500 4.640 -0.001 0.000 0.245 271 D C 0.899 176.646 176.300 -0.922 0.000 1.122 271 D CA 1.505 54.910 54.000 -0.991 0.000 0.769 271 D CB -1.269 39.095 40.800 -0.726 0.000 1.025 271 D HN 0.554 nan 8.370 nan 0.000 0.423 272 F N -0.999 118.634 119.950 -0.529 0.000 2.387 272 F HA 0.102 4.628 4.527 -0.001 0.000 0.294 272 F C 1.827 177.393 175.800 -0.389 0.000 1.093 272 F CA 0.348 58.109 58.000 -0.398 0.000 1.420 272 F CB -0.179 38.590 39.000 -0.385 0.000 1.086 272 F HN 0.165 nan 8.300 nan 0.000 0.531 273 V N -3.636 116.096 119.914 -0.303 0.000 3.184 273 V HA 0.635 4.754 4.120 -0.001 0.000 0.308 273 V C -0.785 175.255 176.094 -0.091 0.000 1.243 273 V CA -1.266 60.860 62.300 -0.291 0.000 1.058 273 V CB 1.247 32.577 31.823 -0.821 0.000 1.183 273 V HN 0.051 nan 8.190 nan 0.000 0.471 274 D N -0.530 119.900 120.400 0.051 0.000 10.770 274 D HA -0.062 4.577 4.640 -0.001 0.000 0.340 274 D C 0.771 177.121 176.300 0.084 0.000 3.132 274 D CA 0.885 54.981 54.000 0.161 0.000 2.696 274 D CB -0.124 40.783 40.800 0.179 0.000 1.209 274 D HN 0.996 nan 8.370 nan 0.000 0.941 275 R N -1.359 119.180 120.500 0.065 0.000 1.234 275 R HA -0.178 4.161 4.340 -0.001 0.000 0.032 275 R C 1.077 177.338 176.300 -0.065 0.000 0.957 275 R CA 2.001 58.068 56.100 -0.055 0.000 1.983 275 R CB -1.822 28.305 30.300 -0.289 0.000 0.180 275 R HN 0.652 nan 8.270 nan 0.000 0.729 276 G N -0.252 108.529 108.800 -0.033 0.000 2.537 276 G HA2 0.371 4.330 3.960 -0.001 0.000 0.273 276 G HA3 0.371 4.330 3.960 -0.001 0.000 0.273 276 G C 0.363 175.205 174.900 -0.096 0.000 1.189 276 G CA 0.221 45.286 45.100 -0.059 0.000 0.881 276 G HN 0.223 nan 8.290 nan 0.000 0.535 277 S N -0.439 115.048 115.700 -0.354 0.000 2.575 277 S HA 0.218 4.687 4.470 -0.001 0.000 0.237 277 S C -0.375 173.857 174.600 -0.614 0.000 0.975 277 S CA -0.238 57.711 58.200 -0.419 0.000 0.960 277 S CB -0.097 62.816 63.200 -0.478 0.000 0.822 277 S HN 0.444 nan 8.310 nan 0.000 0.472 278 F N 0.582 120.608 119.950 0.127 0.000 2.831 278 F HA 0.441 4.967 4.527 -0.001 0.000 0.355 278 F C 1.440 177.248 175.800 0.014 0.000 1.341 278 F CA -0.558 57.473 58.000 0.052 0.000 1.201 278 F CB -0.043 39.010 39.000 0.088 0.000 1.058 278 F HN -0.037 nan 8.300 nan 0.000 0.514 279 S N -0.143 115.645 115.700 0.147 0.000 2.371 279 S HA -0.100 4.369 4.470 -0.001 0.000 0.224 279 S C 2.310 177.033 174.600 0.204 0.000 1.029 279 S CA 0.937 59.242 58.200 0.175 0.000 0.978 279 S CB -0.016 63.390 63.200 0.342 0.000 0.833 279 S HN 0.316 nan 8.310 nan 0.000 0.466 280 V N 1.892 121.917 119.914 0.185 0.000 2.287 280 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 280 V C 2.321 178.364 176.094 -0.085 0.000 1.053 280 V CA 1.988 64.358 62.300 0.117 0.000 1.027 280 V CB -0.662 31.160 31.823 -0.002 0.000 0.646 280 V HN 0.406 nan 8.190 nan 0.000 0.447 281 E N -0.253 119.701 120.200 -0.409 0.000 2.106 281 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 281 E C 2.080 178.436 176.600 -0.406 0.000 0.984 281 E CA 1.094 56.870 56.400 -1.039 0.000 0.806 281 E CB -0.717 27.801 29.700 -1.970 0.000 0.750 281 E HN 0.442 nan 8.360 nan 0.000 0.458 282 V N 0.964 120.855 119.914 -0.038 0.000 2.255 282 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 282 V C 2.210 178.308 176.094 0.007 0.000 1.051 282 V CA 1.816 64.205 62.300 0.149 0.000 1.018 282 V CB -0.456 31.440 31.823 0.122 0.000 0.641 282 V HN 0.221 nan 8.190 nan 0.000 0.445 283 I N -0.692 119.846 120.570 -0.052 0.000 2.286 283 I HA -0.129 4.040 4.170 -0.001 0.000 0.245 283 I C 2.094 178.169 176.117 -0.070 0.000 1.104 283 I CA 1.425 62.598 61.300 -0.212 0.000 1.397 283 I CB -0.341 37.538 38.000 -0.202 0.000 1.072 283 I HN 0.156 nan 8.210 nan 0.000 0.417 284 L N -0.247 121.109 121.223 0.221 0.000 2.079 284 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 284 L C 2.388 179.425 176.870 0.278 0.000 1.081 284 L CA 1.930 56.990 54.840 0.367 0.000 0.752 284 L CB -1.108 41.248 42.059 0.495 0.000 0.896 284 L HN 0.229 nan 8.230 nan 0.000 0.433 285 T N 0.056 114.769 114.554 0.266 0.000 2.708 285 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 285 T C 1.958 176.775 174.700 0.196 0.000 1.037 285 T CA 1.193 63.448 62.100 0.259 0.000 1.146 285 T CB -0.264 68.875 68.868 0.452 0.000 0.865 285 T HN 0.172 nan 8.240 nan 0.000 0.435 286 L N -0.229 121.064 121.223 0.116 0.000 1.971 286 L HA -0.121 4.218 4.340 -0.001 0.000 0.215 286 L C 2.476 179.436 176.870 0.151 0.000 1.072 286 L CA 1.577 56.444 54.840 0.045 0.000 0.758 286 L CB -0.572 41.294 42.059 -0.322 0.000 0.889 286 L HN 0.195 nan 8.230 nan 0.000 0.433 287 F N 0.411 120.410 119.950 0.082 0.000 2.171 287 F HA -0.119 4.407 4.527 -0.001 0.000 0.300 287 F C 2.444 178.254 175.800 0.017 0.000 1.090 287 F CA 0.961 59.013 58.000 0.087 0.000 1.293 287 F CB -1.580 37.496 39.000 0.127 0.000 1.013 287 F HN 0.044 nan 8.300 nan 0.000 0.486 288 G N -0.482 108.419 108.800 0.168 0.000 2.491 288 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.218 288 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.218 288 G C 1.655 176.424 174.900 -0.218 0.000 1.180 288 G CA 0.813 45.888 45.100 -0.042 0.000 0.774 288 G HN 0.261 nan 8.290 nan 0.000 0.562 289 F N 1.201 120.950 119.950 -0.335 0.000 2.269 289 F HA 0.030 4.557 4.527 -0.002 0.000 0.301 289 F C 2.508 177.926 175.800 -0.636 0.000 1.082 289 F CA 1.339 58.920 58.000 -0.698 0.000 1.360 289 F CB -0.172 38.057 39.000 -1.284 0.000 1.041 289 F HN 0.054 nan 8.300 nan 0.000 0.512 290 K N 1.026 121.386 120.400 -0.066 0.000 2.032 290 K HA -0.129 4.190 4.320 -0.001 0.000 0.209 290 K C 1.938 178.600 176.600 0.104 0.000 1.048 290 K CA 1.516 57.965 56.287 0.269 0.000 0.927 290 K CB -0.829 31.907 32.500 0.394 0.000 0.712 290 K HN 0.279 nan 8.250 nan 0.000 0.441 291 L N -0.041 121.186 121.223 0.006 0.000 2.141 291 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 291 L C 2.114 178.907 176.870 -0.128 0.000 1.094 291 L CA 0.675 55.476 54.840 -0.065 0.000 0.763 291 L CB -0.272 41.728 42.059 -0.097 0.000 0.908 291 L HN 0.185 nan 8.230 nan 0.000 0.437 292 L N -1.802 119.286 121.223 -0.224 0.000 2.567 292 L HA 0.032 4.371 4.340 -0.001 0.000 0.225 292 L C -0.282 176.218 176.870 -0.617 0.000 1.119 292 L CA 0.936 55.508 54.840 -0.448 0.000 0.871 292 L CB 0.197 41.881 42.059 -0.625 0.000 1.036 292 L HN 0.067 nan 8.230 nan 0.000 0.459 293 Y N -0.364 119.984 120.300 0.079 0.000 2.558 293 Y HA 0.375 4.924 4.550 -0.001 0.000 0.316 293 Y C -1.854 174.137 175.900 0.151 0.000 0.967 293 Y CA -2.228 55.961 58.100 0.147 0.000 1.126 293 Y CB 0.017 38.595 38.460 0.196 0.000 1.155 293 Y HN 0.023 nan 8.280 nan 0.000 0.628 294 P HA -0.108 nan 4.420 nan 0.000 0.234 294 P C 0.225 177.554 177.300 0.048 0.000 1.162 294 P CA 1.490 64.659 63.100 0.116 0.000 0.759 294 P CB 0.557 32.296 31.700 0.066 0.000 0.813 295 D N -2.002 118.417 120.400 0.032 0.000 2.469 295 D HA 0.055 4.694 4.640 -0.001 0.000 0.213 295 D C 0.523 176.505 176.300 -0.530 0.000 1.135 295 D CA 0.281 54.169 54.000 -0.187 0.000 0.834 295 D CB 0.107 40.785 40.800 -0.203 0.000 1.009 295 D HN 0.401 nan 8.370 nan 0.000 0.507 296 H N -1.202 117.935 119.070 0.112 0.000 2.916 296 H HA 0.248 4.803 4.556 -0.001 0.000 0.262 296 H C -0.904 174.520 175.328 0.160 0.000 1.178 296 H CA -0.189 55.949 56.048 0.151 0.000 1.090 296 H CB 0.646 30.480 29.762 0.120 0.000 1.657 296 H HN -0.110 nan 8.280 nan 0.000 0.601 297 F N 1.780 121.572 119.950 -0.263 0.000 2.716 297 F HA 0.349 4.875 4.527 -0.002 0.000 0.354 297 F C -1.080 174.511 175.800 -0.348 0.000 1.168 297 F CA -0.767 57.172 58.000 -0.102 0.000 1.045 297 F CB 0.497 39.566 39.000 0.115 0.000 1.311 297 F HN 0.071 nan 8.300 nan 0.000 0.477 298 H N 5.057 123.985 119.070 -0.236 0.000 2.492 298 H HA 0.626 5.181 4.556 -0.001 0.000 0.345 298 H C -0.849 174.478 175.328 -0.002 0.000 1.136 298 H CA -0.766 55.261 56.048 -0.034 0.000 1.202 298 H CB 1.934 31.712 29.762 0.027 0.000 1.524 298 H HN 0.450 nan 8.280 nan 0.000 0.506 299 L N 4.226 125.618 121.223 0.283 0.000 2.296 299 L HA 0.440 4.779 4.340 -0.001 0.000 0.286 299 L C -0.713 176.400 176.870 0.404 0.000 1.023 299 L CA -0.474 54.589 54.840 0.371 0.000 0.812 299 L CB 0.888 43.137 42.059 0.317 0.000 1.223 299 L HN 0.344 nan 8.230 nan 0.000 0.421 300 L N 2.552 124.000 121.223 0.375 0.000 2.303 300 L HA 0.593 4.932 4.340 -0.001 0.000 0.266 300 L C 0.081 177.008 176.870 0.095 0.000 1.011 300 L CA -0.909 54.059 54.840 0.212 0.000 0.818 300 L CB 1.752 43.880 42.059 0.116 0.000 1.326 300 L HN 0.516 nan 8.230 nan 0.000 0.435 301 R N 0.113 120.624 120.500 0.019 0.000 2.347 301 R HA 0.385 4.724 4.340 -0.001 0.000 0.304 301 R C -0.025 176.074 176.300 -0.335 0.000 1.072 301 R CA -0.071 55.956 56.100 -0.123 0.000 0.980 301 R CB 0.919 31.192 30.300 -0.046 0.000 0.986 301 R HN 0.844 nan 8.270 nan 0.000 0.448 302 G N 1.820 110.228 108.800 -0.654 0.000 2.528 302 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.289 302 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.289 302 G C 0.700 175.145 174.900 -0.759 0.000 1.192 302 G CA -0.709 43.767 45.100 -1.040 0.000 0.921 302 G HN 0.885 nan 8.290 nan 0.000 0.512 303 N N -0.511 117.640 118.700 -0.914 0.000 2.443 303 N HA -0.164 4.575 4.740 -0.001 0.000 0.184 303 N C 0.962 176.155 175.510 -0.528 0.000 1.037 303 N CA 1.078 53.657 53.050 -0.785 0.000 0.896 303 N CB -0.157 37.411 38.487 -1.532 0.000 0.959 303 N HN 0.613 nan 8.380 nan 0.000 0.442 304 H N -0.065 118.731 119.070 -0.457 0.000 2.592 304 H HA 0.193 4.748 4.556 -0.002 0.000 0.265 304 H C -0.014 175.178 175.328 -0.227 0.000 0.955 304 H CA 0.117 56.026 56.048 -0.232 0.000 1.175 304 H CB 0.631 30.293 29.762 -0.166 0.000 1.433 304 H HN 0.237 nan 8.280 nan 0.000 0.537 305 E N 1.507 121.523 120.200 -0.307 0.000 2.028 305 E HA 0.110 4.460 4.350 -0.001 0.000 0.275 305 E C -0.331 176.299 176.600 0.049 0.000 1.171 305 E CA -0.239 55.889 56.400 -0.453 0.000 1.186 305 E CB 0.274 29.456 29.700 -0.863 0.000 1.256 305 E HN 0.345 nan 8.360 nan 0.000 0.474 306 T N -2.806 111.894 114.554 0.245 0.000 2.885 306 T HA 0.200 4.550 4.350 -0.001 0.000 0.322 306 T C 0.300 175.217 174.700 0.361 0.000 1.387 306 T CA -0.962 61.305 62.100 0.278 0.000 1.041 306 T CB 1.355 70.340 68.868 0.195 0.000 1.287 306 T HN -0.163 nan 8.240 nan 0.000 0.491 307 D N 1.141 121.742 120.400 0.334 0.000 2.133 307 D HA -0.127 4.513 4.640 -0.001 0.000 0.195 307 D C 1.662 178.156 176.300 0.323 0.000 0.997 307 D CA 1.390 55.619 54.000 0.383 0.000 0.840 307 D CB -0.274 40.710 40.800 0.305 0.000 0.947 307 D HN 0.494 nan 8.370 nan 0.000 0.452 308 N N -0.207 118.649 118.700 0.260 0.000 2.084 308 N HA -0.068 4.671 4.740 -0.001 0.000 0.190 308 N C 1.722 177.390 175.510 0.262 0.000 1.030 308 N CA 0.809 53.994 53.050 0.225 0.000 0.849 308 N CB -0.165 38.448 38.487 0.209 0.000 1.012 308 N HN 0.091 nan 8.380 nan 0.000 0.423 309 M N 0.484 120.264 119.600 0.300 0.000 2.200 309 M HA -0.003 4.476 4.480 -0.001 0.000 0.265 309 M C 1.392 177.972 176.300 0.467 0.000 1.066 309 M CA 1.020 56.542 55.300 0.369 0.000 1.127 309 M CB -1.375 31.234 32.600 0.016 0.000 1.379 309 M HN 0.231 nan 8.290 nan 0.000 0.420 310 N N 0.018 118.982 118.700 0.440 0.000 2.205 310 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 310 N C 1.436 177.133 175.510 0.313 0.000 1.015 310 N CA 0.788 54.142 53.050 0.506 0.000 0.862 310 N CB -0.018 38.918 38.487 0.747 0.000 0.986 310 N HN 0.391 nan 8.380 nan 0.000 0.429 311 Q N 0.043 119.972 119.800 0.215 0.000 2.435 311 Q HA 0.095 4.434 4.340 -0.001 0.000 0.207 311 Q C 1.459 177.466 176.000 0.012 0.000 0.956 311 Q CA 0.685 56.533 55.803 0.075 0.000 0.917 311 Q CB 0.536 29.318 28.738 0.073 0.000 0.997 311 Q HN 0.593 nan 8.270 nan 0.000 0.497 312 I N -2.632 117.930 120.570 -0.013 0.000 4.530 312 I HA -0.010 4.159 4.170 -0.001 0.000 0.318 312 I C 0.503 176.456 176.117 -0.272 0.000 1.257 312 I CA 0.248 61.410 61.300 -0.231 0.000 1.301 312 I CB 0.462 38.187 38.000 -0.458 0.000 1.297 312 I HN -0.035 nan 8.210 nan 0.000 0.451 313 Y N 1.067 121.478 120.300 0.185 0.000 2.507 313 Y HA 0.438 4.987 4.550 -0.002 0.000 0.254 313 Y C 1.580 177.579 175.900 0.164 0.000 1.171 313 Y CA 0.479 58.690 58.100 0.184 0.000 1.238 313 Y CB 0.956 39.582 38.460 0.277 0.000 1.148 313 Y HN 0.221 nan 8.280 nan 0.000 0.525 314 G N -0.987 107.984 108.800 0.285 0.000 3.134 314 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.195 314 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.195 314 G C 0.918 175.984 174.900 0.277 0.000 1.054 314 G CA 0.095 45.345 45.100 0.251 0.000 0.828 314 G HN 0.184 nan 8.290 nan 0.000 0.462 315 F N 2.370 122.403 119.950 0.138 0.000 2.216 315 F HA 0.173 4.700 4.527 -0.002 0.000 0.300 315 F C 2.229 178.043 175.800 0.024 0.000 1.085 315 F CA 2.323 60.383 58.000 0.100 0.000 1.326 315 F CB 0.086 39.207 39.000 0.201 0.000 1.027 315 F HN 0.422 nan 8.300 nan 0.000 0.497 316 E N -0.558 119.627 120.200 -0.024 0.000 2.086 316 E HA -0.011 4.338 4.350 -0.001 0.000 0.190 316 E C 2.516 178.875 176.600 -0.402 0.000 0.975 316 E CA 0.828 56.924 56.400 -0.508 0.000 0.813 316 E CB -0.718 28.600 29.700 -0.636 0.000 0.768 316 E HN 0.382 nan 8.360 nan 0.000 0.457 317 G N 1.645 110.338 108.800 -0.177 0.000 2.529 317 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.219 317 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.219 317 G C 1.473 176.269 174.900 -0.173 0.000 1.177 317 G CA 1.240 46.283 45.100 -0.095 0.000 0.773 317 G HN 0.508 nan 8.290 nan 0.000 0.573 318 E N -0.266 119.798 120.200 -0.228 0.000 2.152 318 E HA -0.032 4.317 4.350 -0.001 0.000 0.192 318 E C 2.540 178.825 176.600 -0.525 0.000 0.983 318 E CA 0.687 56.764 56.400 -0.538 0.000 0.818 318 E CB -0.054 29.388 29.700 -0.430 0.000 0.758 318 E HN 0.259 nan 8.360 nan 0.000 0.467 319 V N 1.404 121.035 119.914 -0.471 0.000 2.261 319 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 319 V C 2.284 178.300 176.094 -0.130 0.000 1.047 319 V CA 2.138 64.276 62.300 -0.270 0.000 1.015 319 V CB -0.410 31.267 31.823 -0.245 0.000 0.642 319 V HN 0.246 nan 8.190 nan 0.000 0.446 320 K N -0.106 120.203 120.400 -0.152 0.000 2.113 320 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 320 K C 2.153 178.696 176.600 -0.095 0.000 1.047 320 K CA 1.612 57.849 56.287 -0.084 0.000 0.928 320 K CB -0.355 32.087 32.500 -0.097 0.000 0.716 320 K HN 0.521 nan 8.250 nan 0.000 0.446 321 A N 1.052 123.770 122.820 -0.171 0.000 1.898 321 A HA -0.103 4.217 4.320 -0.001 0.000 0.214 321 A C 1.804 179.263 177.584 -0.208 0.000 1.183 321 A CA 1.205 53.153 52.037 -0.150 0.000 0.622 321 A CB -0.068 18.865 19.000 -0.111 0.000 0.824 321 A HN 0.128 nan 8.150 nan 0.000 0.444 322 K N -2.235 117.958 120.400 -0.345 0.000 2.098 322 K HA 0.096 4.415 4.320 -0.001 0.000 0.203 322 K C 0.680 176.934 176.600 -0.577 0.000 1.051 322 K CA 0.992 56.980 56.287 -0.499 0.000 0.957 322 K CB -0.080 32.022 32.500 -0.664 0.000 0.738 322 K HN 0.545 nan 8.250 nan 0.000 0.447 323 Y N -0.302 119.970 120.300 -0.046 0.000 2.915 323 Y HA 0.196 4.745 4.550 -0.001 0.000 0.244 323 Y C 0.769 176.658 175.900 -0.018 0.000 1.600 323 Y CA -0.551 57.540 58.100 -0.015 0.000 1.161 323 Y CB -0.006 38.475 38.460 0.035 0.000 1.151 323 Y HN -0.130 nan 8.280 nan 0.000 0.603 324 T N -2.402 112.297 114.554 0.242 0.000 2.865 324 T HA 0.643 4.992 4.350 -0.001 0.000 0.294 324 T C 0.739 175.515 174.700 0.126 0.000 1.119 324 T CA -0.300 61.871 62.100 0.119 0.000 1.007 324 T CB 1.515 70.434 68.868 0.086 0.000 1.225 324 T HN 0.576 nan 8.240 nan 0.000 0.515 325 A N 0.455 123.330 122.820 0.092 0.000 1.903 325 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 325 A C 2.329 180.013 177.584 0.167 0.000 1.191 325 A CA 2.111 54.222 52.037 0.125 0.000 0.638 325 A CB -1.326 17.722 19.000 0.079 0.000 0.823 325 A HN 0.888 nan 8.150 nan 0.000 0.451 326 Q N -1.882 117.982 119.800 0.106 0.000 2.062 326 Q HA -0.287 4.052 4.340 -0.001 0.000 0.209 326 Q C 2.141 178.192 176.000 0.085 0.000 0.996 326 Q CA 2.160 58.013 55.803 0.083 0.000 0.859 326 Q CB -0.321 28.444 28.738 0.045 0.000 0.920 326 Q HN 0.684 nan 8.270 nan 0.000 0.415 327 M N -0.419 119.236 119.600 0.092 0.000 2.296 327 M HA -0.168 4.312 4.480 -0.001 0.000 0.265 327 M C 1.692 178.086 176.300 0.156 0.000 1.064 327 M CA 1.372 56.695 55.300 0.038 0.000 1.109 327 M CB -0.491 32.122 32.600 0.022 0.000 1.396 327 M HN 0.249 nan 8.290 nan 0.000 0.430 328 Y N 0.967 121.331 120.300 0.107 0.000 2.163 328 Y HA -0.149 4.400 4.550 -0.001 0.000 0.288 328 Y C 1.897 177.874 175.900 0.130 0.000 1.136 328 Y CA 2.023 60.214 58.100 0.151 0.000 1.147 328 Y CB -0.251 38.242 38.460 0.056 0.000 0.987 328 Y HN 0.324 nan 8.280 nan 0.000 0.509 329 E N 0.099 120.308 120.200 0.014 0.000 2.204 329 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 329 E C 2.170 178.676 176.600 -0.158 0.000 0.990 329 E CA 0.866 57.192 56.400 -0.123 0.000 0.821 329 E CB -0.648 29.059 29.700 0.011 0.000 0.750 329 E HN 0.425 nan 8.360 nan 0.000 0.477 330 L N 0.645 121.794 121.223 -0.124 0.000 1.990 330 L HA -0.175 4.164 4.340 -0.001 0.000 0.213 330 L C 2.197 178.912 176.870 -0.259 0.000 1.072 330 L CA 1.579 56.294 54.840 -0.208 0.000 0.755 330 L CB -1.021 40.869 42.059 -0.283 0.000 0.889 330 L HN -0.062 nan 8.230 nan 0.000 0.432 331 F N -0.162 119.614 119.950 -0.289 0.000 2.063 331 F HA -0.326 4.200 4.527 -0.001 0.000 0.298 331 F C 3.061 178.456 175.800 -0.674 0.000 1.109 331 F CA 1.980 59.740 58.000 -0.399 0.000 1.212 331 F CB -1.374 37.471 39.000 -0.259 0.000 0.973 331 F HN 0.249 nan 8.300 nan 0.000 0.480 332 S N -0.598 114.836 115.700 -0.444 0.000 2.399 332 S HA -0.299 4.170 4.470 -0.001 0.000 0.235 332 S C 1.995 176.547 174.600 -0.080 0.000 1.063 332 S CA 2.204 60.212 58.200 -0.321 0.000 1.070 332 S CB -0.370 62.611 63.200 -0.364 0.000 0.904 332 S HN 0.582 nan 8.310 nan 0.000 0.456 333 E N -0.643 119.515 120.200 -0.069 0.000 2.140 333 E HA 0.024 4.373 4.350 -0.001 0.000 0.191 333 E C 2.169 178.854 176.600 0.142 0.000 0.973 333 E CA 0.861 57.277 56.400 0.026 0.000 0.829 333 E CB -0.001 29.706 29.700 0.012 0.000 0.781 333 E HN 0.421 nan 8.360 nan 0.000 0.466 334 V N 1.357 121.331 119.914 0.100 0.000 2.343 334 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 334 V C 2.027 178.376 176.094 0.425 0.000 1.051 334 V CA 1.418 63.833 62.300 0.192 0.000 1.036 334 V CB -0.547 31.268 31.823 -0.014 0.000 0.654 334 V HN 0.194 nan 8.190 nan 0.000 0.451 335 F N 0.978 121.118 119.950 0.316 0.000 2.091 335 F HA -0.180 4.346 4.527 -0.002 0.000 0.299 335 F C 2.494 178.410 175.800 0.193 0.000 1.103 335 F CA 1.378 59.563 58.000 0.309 0.000 1.228 335 F CB -1.163 37.988 39.000 0.250 0.000 0.984 335 F HN 0.290 nan 8.300 nan 0.000 0.477 336 E N -2.057 118.303 120.200 0.267 0.000 2.393 336 E HA -0.258 4.091 4.350 -0.001 0.000 0.201 336 E C 1.664 178.173 176.600 -0.152 0.000 1.025 336 E CA 1.076 57.476 56.400 -0.000 0.000 0.856 336 E CB -0.381 29.222 29.700 -0.162 0.000 0.771 336 E HN 0.539 nan 8.360 nan 0.000 0.526 337 W N 0.209 121.608 121.300 0.164 0.000 3.107 337 W HA 0.222 4.881 4.660 -0.001 0.000 0.293 337 W C 0.215 176.827 176.519 0.155 0.000 1.239 337 W CA -0.742 56.679 57.345 0.125 0.000 1.653 337 W CB 0.482 29.989 29.460 0.079 0.000 1.068 337 W HN -0.114 nan 8.180 nan 0.000 0.615 338 L N 4.161 125.616 121.223 0.386 0.000 2.578 338 L HA -0.017 4.322 4.340 -0.001 0.000 0.279 338 L C -1.485 175.540 176.870 0.258 0.000 1.227 338 L CA -1.322 53.723 54.840 0.342 0.000 0.900 338 L CB 0.035 42.283 42.059 0.314 0.000 1.144 338 L HN -0.379 nan 8.230 nan 0.000 0.496 339 P HA -0.058 nan 4.420 nan 0.000 0.266 339 P C 0.441 177.821 177.300 0.134 0.000 1.193 339 P CA 0.126 63.338 63.100 0.187 0.000 0.770 339 P CB 0.573 32.379 31.700 0.177 0.000 0.836 340 L N 0.481 121.766 121.223 0.105 0.000 2.341 340 L HA 0.244 4.583 4.340 -0.001 0.000 0.214 340 L C 1.202 178.108 176.870 0.059 0.000 1.115 340 L CA 0.857 55.740 54.840 0.072 0.000 0.820 340 L CB -0.381 41.721 42.059 0.071 0.000 0.944 340 L HN 0.421 nan 8.230 nan 0.000 0.452 341 A N -0.176 122.686 122.820 0.068 0.000 2.589 341 A HA 0.640 4.959 4.320 -0.001 0.000 0.296 341 A C -1.418 176.189 177.584 0.039 0.000 1.062 341 A CA -0.417 51.652 52.037 0.052 0.000 0.686 341 A CB 1.498 20.546 19.000 0.079 0.000 1.282 341 A HN 0.040 nan 8.150 nan 0.000 0.404 342 Q N 0.338 120.143 119.800 0.007 0.000 2.347 342 Q HA 0.611 4.951 4.340 -0.001 0.000 0.271 342 Q C -1.530 174.446 176.000 -0.040 0.000 1.064 342 Q CA -0.515 55.268 55.803 -0.033 0.000 0.800 342 Q CB 2.188 30.881 28.738 -0.075 0.000 1.304 342 Q HN 1.175 nan 8.270 nan 0.000 0.438 343 C N 5.697 124.971 119.300 -0.043 0.000 2.408 343 C HA 0.722 5.181 4.460 -0.001 0.000 0.321 343 C C -0.994 173.959 174.990 -0.062 0.000 1.245 343 C CA -0.540 58.453 59.018 -0.042 0.000 1.523 343 C CB 0.409 28.140 27.740 -0.015 0.000 2.178 343 C HN 0.822 nan 8.230 nan 0.000 0.488 344 I N 6.756 127.282 120.570 -0.072 0.000 2.378 344 I HA 0.365 4.535 4.170 -0.001 0.000 0.291 344 I C 0.197 176.290 176.117 -0.039 0.000 0.992 344 I CA -0.068 61.195 61.300 -0.061 0.000 1.154 344 I CB 1.351 39.312 38.000 -0.066 0.000 1.315 344 I HN 0.841 nan 8.210 nan 0.000 0.448 345 N N 4.098 122.784 118.700 -0.024 0.000 2.713 345 N HA -0.208 4.531 4.740 -0.001 0.000 0.251 345 N C 1.072 176.576 175.510 -0.010 0.000 1.117 345 N CA 1.449 54.493 53.050 -0.011 0.000 0.770 345 N CB -1.343 37.143 38.487 -0.002 0.000 1.137 345 N HN 1.125 nan 8.380 nan 0.000 0.566 346 G N -1.306 107.482 108.800 -0.019 0.000 2.225 346 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.267 346 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.267 346 G C 1.015 175.904 174.900 -0.018 0.000 1.024 346 G CA 1.144 46.232 45.100 -0.020 0.000 0.784 346 G HN 0.393 nan 8.290 nan 0.000 0.507 347 K N -1.203 119.183 120.400 -0.023 0.000 2.262 347 K HA 0.393 4.712 4.320 -0.001 0.000 0.200 347 K C 1.022 177.578 176.600 -0.074 0.000 1.058 347 K CA 0.704 56.981 56.287 -0.016 0.000 0.974 347 K CB 0.461 32.973 32.500 0.020 0.000 0.910 347 K HN 0.407 nan 8.250 nan 0.000 0.484 348 V N 2.125 121.955 119.914 -0.140 0.000 2.588 348 V HA 0.360 4.480 4.120 -0.001 0.000 0.304 348 V C -0.974 175.003 176.094 -0.195 0.000 1.042 348 V CA -1.105 60.997 62.300 -0.330 0.000 0.877 348 V CB 2.066 33.640 31.823 -0.415 0.000 0.996 348 V HN -0.013 nan 8.190 nan 0.000 0.425 349 L N 5.792 126.924 121.223 -0.152 0.000 2.334 349 L HA 0.738 5.078 4.340 -0.001 0.000 0.273 349 L C -0.744 176.085 176.870 -0.069 0.000 1.013 349 L CA -0.066 54.749 54.840 -0.041 0.000 0.816 349 L CB 1.671 43.785 42.059 0.091 0.000 1.278 349 L HN 0.560 nan 8.230 nan 0.000 0.431 350 I N 6.050 126.592 120.570 -0.046 0.000 2.499 350 I HA 0.552 4.721 4.170 -0.001 0.000 0.288 350 I C -0.384 175.715 176.117 -0.029 0.000 1.048 350 I CA -0.438 60.833 61.300 -0.048 0.000 1.062 350 I CB 1.734 39.703 38.000 -0.051 0.000 1.238 350 I HN 0.612 nan 8.210 nan 0.000 0.426 351 M N 3.531 123.104 119.600 -0.045 0.000 2.721 351 M HA 0.399 4.878 4.480 -0.001 0.000 0.271 351 M C -0.238 176.026 176.300 -0.061 0.000 1.259 351 M CA -0.584 54.685 55.300 -0.051 0.000 0.835 351 M CB 1.691 34.230 32.600 -0.101 0.000 1.689 351 M HN 0.649 nan 8.290 nan 0.000 0.470 352 H N 0.533 119.506 119.070 -0.162 0.000 2.448 352 H HA 0.357 4.912 4.556 -0.002 0.000 0.292 352 H C 1.241 176.441 175.328 -0.214 0.000 1.035 352 H CA 2.528 58.463 56.048 -0.188 0.000 1.349 352 H CB 0.372 29.974 29.762 -0.267 0.000 1.425 352 H HN 0.848 nan 8.280 nan 0.000 0.539 353 G N -1.476 107.125 108.800 -0.331 0.000 2.613 353 G HA2 0.495 4.454 3.960 -0.001 0.000 0.218 353 G HA3 0.495 4.454 3.960 -0.001 0.000 0.218 353 G C 0.459 175.250 174.900 -0.181 0.000 1.508 353 G CA 0.302 45.166 45.100 -0.394 0.000 0.788 353 G HN 0.724 nan 8.290 nan 0.000 0.603 354 G N -1.198 107.434 108.800 -0.280 0.000 2.393 354 G HA2 0.390 4.349 3.960 -0.001 0.000 0.264 354 G HA3 0.390 4.349 3.960 -0.001 0.000 0.264 354 G C -0.638 173.755 174.900 -0.846 0.000 1.221 354 G CA -0.425 44.479 45.100 -0.325 0.000 0.912 354 G HN 0.338 nan 8.290 nan 0.000 0.483 355 L N -0.855 119.505 121.223 -1.438 0.000 2.928 355 L HA 0.702 5.041 4.340 -0.001 0.000 0.162 355 L C -0.080 175.957 176.870 -1.388 0.000 1.540 355 L CA -0.579 53.313 54.840 -1.581 0.000 1.836 355 L CB 0.160 41.442 42.059 -1.296 0.000 2.626 355 L HN 0.388 nan 8.230 nan 0.000 0.549 356 F N -1.682 117.958 119.950 -0.517 0.000 2.593 356 F HA 0.206 4.732 4.527 -0.001 0.000 0.320 356 F C 1.010 176.760 175.800 -0.083 0.000 1.060 356 F CA -0.624 57.249 58.000 -0.212 0.000 0.940 356 F CB 1.702 40.610 39.000 -0.153 0.000 1.268 356 F HN 0.350 nan 8.300 nan 0.000 0.475 357 S N -1.023 114.798 115.700 0.201 0.000 2.522 357 S HA 0.097 4.567 4.470 -0.001 0.000 0.227 357 S C -0.033 174.649 174.600 0.136 0.000 0.986 357 S CA 0.285 58.570 58.200 0.141 0.000 0.929 357 S CB -0.637 62.624 63.200 0.102 0.000 0.769 357 S HN 0.644 nan 8.310 nan 0.000 0.529 358 E N 1.134 121.428 120.200 0.157 0.000 2.256 358 E HA 0.553 4.902 4.350 -0.001 0.000 0.267 358 E C -1.336 175.315 176.600 0.086 0.000 0.892 358 E CA -0.891 55.562 56.400 0.088 0.000 0.775 358 E CB 0.813 30.538 29.700 0.040 0.000 1.207 358 E HN 0.037 nan 8.360 nan 0.000 0.420 359 D N 0.393 120.836 120.400 0.071 0.000 2.360 359 D HA 0.369 5.008 4.640 -0.001 0.000 0.242 359 D C 1.002 177.319 176.300 0.028 0.000 1.184 359 D CA 1.025 55.068 54.000 0.073 0.000 0.930 359 D CB 1.029 41.869 40.800 0.067 0.000 1.161 359 D HN 0.667 nan 8.370 nan 0.000 0.447 360 G N -0.201 108.625 108.800 0.042 0.000 2.147 360 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.244 360 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.244 360 G C 0.145 175.012 174.900 -0.056 0.000 1.005 360 G CA 0.103 45.201 45.100 -0.003 0.000 0.713 360 G HN 0.429 nan 8.290 nan 0.000 0.515 361 V N 1.547 121.408 119.914 -0.089 0.000 2.546 361 V HA 0.693 4.812 4.120 -0.001 0.000 0.284 361 V C 1.069 177.094 176.094 -0.115 0.000 1.050 361 V CA 0.614 62.764 62.300 -0.250 0.000 0.981 361 V CB 1.443 32.775 31.823 -0.819 0.000 0.990 361 V HN 0.749 nan 8.190 nan 0.000 0.474 362 T N 2.259 116.729 114.554 -0.140 0.000 2.910 362 T HA 0.585 4.934 4.350 -0.001 0.000 0.287 362 T C 1.019 175.684 174.700 -0.058 0.000 1.050 362 T CA -0.794 61.224 62.100 -0.136 0.000 1.011 362 T CB 1.381 70.176 68.868 -0.122 0.000 1.195 362 T HN 0.221 nan 8.240 nan 0.000 0.540 363 L N 0.158 121.337 121.223 -0.074 0.000 1.970 363 L HA -0.080 4.259 4.340 -0.001 0.000 0.212 363 L C 2.567 179.440 176.870 0.006 0.000 1.071 363 L CA 1.914 56.754 54.840 -0.000 0.000 0.751 363 L CB -0.802 41.241 42.059 -0.028 0.000 0.889 363 L HN 0.824 nan 8.230 nan 0.000 0.432 364 D N 0.008 120.397 120.400 -0.017 0.000 2.339 364 D HA -0.287 4.352 4.640 -0.001 0.000 0.189 364 D C 1.715 178.011 176.300 -0.007 0.000 1.022 364 D CA 1.954 55.947 54.000 -0.012 0.000 0.884 364 D CB -0.020 40.767 40.800 -0.022 0.000 0.916 364 D HN 0.293 nan 8.370 nan 0.000 0.453 365 D N -0.725 119.659 120.400 -0.027 0.000 2.144 365 D HA -0.087 4.553 4.640 -0.001 0.000 0.200 365 D C 2.224 178.525 176.300 0.001 0.000 0.978 365 D CA 0.481 54.461 54.000 -0.034 0.000 0.833 365 D CB -0.151 40.594 40.800 -0.092 0.000 0.961 365 D HN 0.390 nan 8.370 nan 0.000 0.470 366 I N 0.412 121.002 120.570 0.035 0.000 2.315 366 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 366 I C 2.575 178.739 176.117 0.079 0.000 1.117 366 I CA 0.650 62.007 61.300 0.095 0.000 1.404 366 I CB -0.238 37.853 38.000 0.152 0.000 1.071 366 I HN -0.059 nan 8.210 nan 0.000 0.419 367 R N 1.792 122.327 120.500 0.058 0.000 2.062 367 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 367 R C 2.018 178.350 176.300 0.054 0.000 1.136 367 R CA 1.324 57.458 56.100 0.056 0.000 0.948 367 R CB 0.057 30.381 30.300 0.040 0.000 0.845 367 R HN 0.200 nan 8.270 nan 0.000 0.430 368 K N 0.398 120.822 120.400 0.040 0.000 2.487 368 K HA 0.068 4.387 4.320 -0.001 0.000 0.192 368 K C 0.139 176.765 176.600 0.042 0.000 1.027 368 K CA 0.079 56.389 56.287 0.039 0.000 1.054 368 K CB 0.089 32.603 32.500 0.023 0.000 0.824 368 K HN 0.266 nan 8.250 nan 0.000 0.510 369 I N 3.438 124.038 120.570 0.049 0.000 2.742 369 I HA -0.124 4.045 4.170 -0.001 0.000 0.287 369 I C 0.907 177.049 176.117 0.042 0.000 1.186 369 I CA 0.285 61.614 61.300 0.049 0.000 1.417 369 I CB 0.003 38.042 38.000 0.066 0.000 1.377 369 I HN 0.204 nan 8.210 nan 0.000 0.556 370 E N 8.472 128.687 120.200 0.025 0.000 2.104 370 E HA 0.055 4.404 4.350 -0.001 0.000 0.278 370 E C 0.946 177.519 176.600 -0.044 0.000 1.127 370 E CA -0.590 55.811 56.400 0.001 0.000 0.897 370 E CB 0.653 30.354 29.700 0.003 0.000 1.043 370 E HN 0.708 nan 8.360 nan 0.000 0.410 371 R N 4.165 124.621 120.500 -0.073 0.000 2.223 371 R HA -0.043 4.296 4.340 -0.001 0.000 0.198 371 R C 0.320 176.473 176.300 -0.246 0.000 0.984 371 R CA 0.205 56.247 56.100 -0.096 0.000 1.018 371 R CB -0.279 30.011 30.300 -0.017 0.000 0.945 371 R HN 0.475 nan 8.270 nan 0.000 0.479 372 N N 2.906 121.288 118.700 -0.531 0.000 2.736 372 N HA -0.082 4.657 4.740 -0.001 0.000 0.307 372 N C -0.871 174.428 175.510 -0.351 0.000 1.212 372 N CA 0.195 52.805 53.050 -0.732 0.000 1.158 372 N CB -0.041 37.593 38.487 -1.422 0.000 1.460 372 N HN 0.502 nan 8.380 nan 0.000 0.514 373 R N -1.192 119.192 120.500 -0.195 0.000 2.829 373 R HA 0.343 4.682 4.340 -0.001 0.000 0.267 373 R C -0.963 175.326 176.300 -0.019 0.000 1.051 373 R CA -1.040 55.007 56.100 -0.089 0.000 0.927 373 R CB 0.399 30.666 30.300 -0.056 0.000 1.292 373 R HN -0.052 nan 8.270 nan 0.000 0.445 374 Q N 1.866 121.679 119.800 0.021 0.000 2.327 374 Q HA 0.280 4.620 4.340 -0.001 0.000 0.254 374 Q C -2.035 174.000 176.000 0.059 0.000 0.952 374 Q CA -1.749 54.092 55.803 0.063 0.000 0.884 374 Q CB 0.658 29.445 28.738 0.081 0.000 1.224 374 Q HN 0.388 nan 8.270 nan 0.000 0.422 375 P HA 0.108 nan 4.420 nan 0.000 0.269 375 P C -2.375 174.967 177.300 0.069 0.000 1.215 375 P CA -0.827 62.329 63.100 0.093 0.000 0.780 375 P CB 0.059 31.859 31.700 0.166 0.000 0.898 376 P HA 0.149 nan 4.420 nan 0.000 0.282 376 P C 0.433 177.734 177.300 0.002 0.000 1.287 376 P CA -0.162 62.953 63.100 0.026 0.000 0.792 376 P CB 0.721 32.436 31.700 0.025 0.000 1.163 377 D N -1.107 119.283 120.400 -0.017 0.000 2.149 377 D HA -0.079 4.560 4.640 -0.001 0.000 0.198 377 D C 0.872 177.133 176.300 -0.065 0.000 0.990 377 D CA 1.523 55.490 54.000 -0.054 0.000 0.839 377 D CB 0.070 40.847 40.800 -0.040 0.000 0.948 377 D HN 0.497 nan 8.370 nan 0.000 0.460 378 S N -2.748 112.938 115.700 -0.023 0.000 2.643 378 S HA 0.661 5.130 4.470 -0.001 0.000 0.270 378 S C -0.242 174.378 174.600 0.033 0.000 1.166 378 S CA -0.051 58.145 58.200 -0.005 0.000 0.815 378 S CB 1.677 64.874 63.200 -0.005 0.000 1.139 378 S HN 0.518 nan 8.310 nan 0.000 0.472 379 G N 0.879 109.717 108.800 0.064 0.000 2.515 379 G HA2 0.187 4.146 3.960 -0.001 0.000 0.686 379 G HA3 0.187 4.146 3.960 -0.001 0.000 0.686 379 G C -2.567 172.425 174.900 0.152 0.000 1.274 379 G CA -0.138 45.014 45.100 0.086 0.000 0.874 379 G HN 0.668 nan 8.290 nan 0.000 0.631 380 P HA -0.238 nan 4.420 nan 0.000 0.216 380 P C 2.132 179.631 177.300 0.330 0.000 1.157 380 P CA 2.248 65.596 63.100 0.412 0.000 0.880 380 P CB -0.051 31.793 31.700 0.239 0.000 0.791 381 M N -0.748 118.968 119.600 0.193 0.000 2.106 381 M HA -0.223 4.256 4.480 -0.001 0.000 0.259 381 M C 2.284 178.661 176.300 0.128 0.000 1.068 381 M CA 2.135 57.517 55.300 0.137 0.000 1.100 381 M CB -0.716 31.941 32.600 0.095 0.000 1.351 381 M HN 0.048 nan 8.290 nan 0.000 0.404 382 C N 0.747 120.124 119.300 0.128 0.000 2.457 382 C HA -0.107 4.352 4.460 -0.001 0.000 0.278 382 C C 2.063 177.151 174.990 0.164 0.000 1.309 382 C CA 1.205 60.318 59.018 0.159 0.000 1.735 382 C CB -1.159 26.619 27.740 0.063 0.000 1.992 382 C HN 0.580 nan 8.230 nan 0.000 0.493 383 D N 1.055 121.495 120.400 0.068 0.000 2.104 383 D HA -0.110 4.529 4.640 -0.001 0.000 0.194 383 D C 2.078 178.263 176.300 -0.193 0.000 0.994 383 D CA 1.461 55.412 54.000 -0.081 0.000 0.830 383 D CB -0.561 40.102 40.800 -0.228 0.000 0.959 383 D HN 0.512 nan 8.370 nan 0.000 0.452 384 L N 0.103 121.202 121.223 -0.207 0.000 2.131 384 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 384 L C 2.309 179.071 176.870 -0.181 0.000 1.092 384 L CA 0.646 55.304 54.840 -0.303 0.000 0.759 384 L CB -0.186 41.782 42.059 -0.152 0.000 0.903 384 L HN 0.017 nan 8.230 nan 0.000 0.435 385 L N -3.069 118.111 121.223 -0.071 0.000 2.477 385 L HA -0.033 4.306 4.340 -0.001 0.000 0.220 385 L C 1.701 178.340 176.870 -0.385 0.000 1.106 385 L CA 0.426 55.169 54.840 -0.162 0.000 0.851 385 L CB -0.159 41.815 42.059 -0.141 0.000 0.994 385 L HN 0.302 nan 8.230 nan 0.000 0.462 386 W N -0.272 120.891 121.300 -0.229 0.000 2.842 386 W HA 0.111 4.770 4.660 -0.002 0.000 0.267 386 W C 1.681 178.177 176.519 -0.038 0.000 1.219 386 W CA -0.042 57.197 57.345 -0.176 0.000 1.458 386 W CB 0.264 29.713 29.460 -0.018 0.000 1.006 386 W HN -0.051 nan 8.180 nan 0.000 0.603 387 S N 0.282 116.071 115.700 0.147 0.000 2.681 387 S HA 0.436 4.905 4.470 -0.001 0.000 0.270 387 S C -0.437 174.347 174.600 0.308 0.000 1.209 387 S CA -0.610 57.730 58.200 0.235 0.000 0.988 387 S CB 1.568 64.853 63.200 0.141 0.000 1.006 387 S HN -0.109 nan 8.310 nan 0.000 0.558 388 D N 0.753 121.319 120.400 0.278 0.000 2.547 388 D HA 0.542 5.181 4.640 -0.001 0.000 0.231 388 D C -2.823 173.336 176.300 -0.234 0.000 1.099 388 D CA -1.382 52.689 54.000 0.118 0.000 0.901 388 D CB 2.001 42.815 40.800 0.023 0.000 1.478 388 D HN 0.318 nan 8.370 nan 0.000 0.471 389 P HA 0.154 nan 4.420 nan 0.000 0.276 389 P C -0.989 176.031 177.300 -0.466 0.000 1.244 389 P CA -0.256 62.141 63.100 -1.171 0.000 0.801 389 P CB 1.170 32.281 31.700 -0.981 0.000 1.006 390 Q N 1.873 121.506 119.800 -0.279 0.000 2.445 390 Q HA 0.524 4.863 4.340 -0.001 0.000 0.281 390 Q C -2.263 173.734 176.000 -0.006 0.000 1.101 390 Q CA -2.035 53.697 55.803 -0.118 0.000 0.833 390 Q CB 1.087 29.777 28.738 -0.080 0.000 1.416 390 Q HN 0.130 nan 8.270 nan 0.000 0.451 391 P HA -0.152 nan 4.420 nan 0.000 0.218 391 P C -0.183 177.106 177.300 -0.020 0.000 1.152 391 P CA 1.259 64.366 63.100 0.011 0.000 0.826 391 P CB 0.183 31.874 31.700 -0.016 0.000 0.790 392 Q N 0.843 120.626 119.800 -0.027 0.000 2.261 392 Q HA 0.149 4.488 4.340 -0.001 0.000 0.252 392 Q C -0.170 175.806 176.000 -0.040 0.000 0.915 392 Q CA -0.871 54.913 55.803 -0.032 0.000 0.915 392 Q CB -0.003 28.722 28.738 -0.022 0.000 1.204 392 Q HN -0.031 nan 8.270 nan 0.000 0.421 393 N N 1.162 119.833 118.700 -0.048 0.000 1.903 393 N HA 0.046 4.785 4.740 -0.001 0.000 0.309 393 N C 0.638 176.145 175.510 -0.005 0.000 1.241 393 N CA 2.209 55.239 53.050 -0.033 0.000 0.802 393 N CB -0.107 38.366 38.487 -0.023 0.000 1.026 393 N HN 0.958 nan 8.380 nan 0.000 0.492 394 G N 1.085 109.895 108.800 0.017 0.000 2.409 394 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.421 394 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.421 394 G C -1.180 173.762 174.900 0.070 0.000 1.259 394 G CA -0.850 44.275 45.100 0.040 0.000 1.011 394 G HN 0.648 nan 8.290 nan 0.000 0.497 395 R N -0.081 120.463 120.500 0.073 0.000 2.534 395 R HA 0.691 5.030 4.340 -0.001 0.000 0.301 395 R C -0.449 175.889 176.300 0.064 0.000 0.961 395 R CA -0.556 55.600 56.100 0.093 0.000 0.871 395 R CB 1.944 32.310 30.300 0.110 0.000 1.170 395 R HN 0.568 nan 8.270 nan 0.000 0.446 396 S N 2.136 117.871 115.700 0.058 0.000 2.638 396 S HA 0.434 4.903 4.470 -0.001 0.000 0.298 396 S C 0.311 174.938 174.600 0.044 0.000 1.111 396 S CA -0.816 57.407 58.200 0.039 0.000 1.027 396 S CB 1.282 64.495 63.200 0.021 0.000 1.064 396 S HN 0.401 nan 8.310 nan 0.000 0.525 397 I N 2.422 123.011 120.570 0.031 0.000 2.826 397 I HA -0.046 4.123 4.170 -0.001 0.000 0.295 397 I C 0.956 177.090 176.117 0.029 0.000 1.213 397 I CA 0.406 61.722 61.300 0.026 0.000 1.436 397 I CB 0.499 38.508 38.000 0.015 0.000 1.348 397 I HN 0.610 nan 8.210 nan 0.000 0.570 398 S N 6.321 122.043 115.700 0.036 0.000 2.548 398 S HA 0.159 4.628 4.470 -0.001 0.000 0.277 398 S C 1.185 175.806 174.600 0.034 0.000 1.315 398 S CA -0.695 57.535 58.200 0.050 0.000 1.050 398 S CB 0.796 64.045 63.200 0.082 0.000 0.918 398 S HN 0.630 nan 8.310 nan 0.000 0.497 399 K N 3.518 123.936 120.400 0.030 0.000 2.173 399 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 399 K C 1.525 178.149 176.600 0.039 0.000 1.046 399 K CA 1.587 57.888 56.287 0.022 0.000 0.929 399 K CB -0.256 32.248 32.500 0.007 0.000 0.720 399 K HN 0.632 nan 8.250 nan 0.000 0.453 400 R N -0.114 120.426 120.500 0.068 0.000 2.317 400 R HA 0.082 4.421 4.340 -0.001 0.000 0.208 400 R C 0.927 177.246 176.300 0.032 0.000 0.914 400 R CA 0.415 56.571 56.100 0.094 0.000 1.060 400 R CB 0.409 30.842 30.300 0.223 0.000 1.015 400 R HN 0.403 nan 8.270 nan 0.000 0.498 401 G N 0.895 109.691 108.800 -0.006 0.000 2.143 401 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.248 401 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.248 401 G C -0.122 174.692 174.900 -0.143 0.000 0.991 401 G CA 0.357 45.423 45.100 -0.058 0.000 0.689 401 G HN 0.323 nan 8.290 nan 0.000 0.522 402 V N -1.860 117.951 119.914 -0.172 0.000 3.178 402 V HA 0.842 4.962 4.120 -0.001 0.000 0.302 402 V C 0.788 176.813 176.094 -0.115 0.000 1.262 402 V CA 1.088 63.236 62.300 -0.254 0.000 1.030 402 V CB 1.369 32.790 31.823 -0.669 0.000 1.074 402 V HN 2.225 nan 8.190 nan 0.000 0.438 403 S N 1.352 117.007 115.700 -0.075 0.000 3.251 403 S HA -0.184 4.285 4.470 -0.001 0.000 0.633 403 S C 0.169 174.804 174.600 0.058 0.000 2.788 403 S CA 1.456 59.670 58.200 0.024 0.000 3.086 403 S CB -1.390 61.863 63.200 0.090 0.000 0.327 403 S HN 2.744 nan 8.310 nan 0.000 1.718 404 C N -0.444 118.918 119.300 0.104 0.000 3.311 404 C HA 0.878 5.337 4.460 -0.001 0.000 0.366 404 C C -1.040 174.045 174.990 0.159 0.000 1.694 404 C CA -0.780 58.305 59.018 0.112 0.000 1.244 404 C CB 0.961 28.770 27.740 0.115 0.000 2.038 404 C HN 0.970 nan 8.230 nan 0.000 0.436 405 Q N 0.576 120.453 119.800 0.129 0.000 2.316 405 Q HA 0.706 5.045 4.340 -0.001 0.000 0.264 405 Q C -1.248 174.819 176.000 0.112 0.000 0.987 405 Q CA -0.170 55.684 55.803 0.084 0.000 0.852 405 Q CB 1.889 30.627 28.738 0.001 0.000 1.287 405 Q HN 0.661 nan 8.270 nan 0.000 0.448 406 F N -0.503 119.482 119.950 0.059 0.000 2.508 406 F HA 0.887 5.414 4.527 -0.001 0.000 0.325 406 F C 0.309 176.205 175.800 0.161 0.000 1.090 406 F CA -1.074 56.977 58.000 0.085 0.000 0.945 406 F CB 0.758 39.798 39.000 0.067 0.000 1.156 406 F HN 0.478 nan 8.300 nan 0.000 0.463 407 G N 1.050 109.910 108.800 0.101 0.000 2.537 407 G HA2 0.544 4.504 3.960 -0.001 0.000 0.297 407 G HA3 0.544 4.504 3.960 -0.001 0.000 0.297 407 G C -2.440 172.277 174.900 -0.305 0.000 1.310 407 G CA -1.798 43.263 45.100 -0.067 0.000 1.027 407 G HN 0.463 nan 8.290 nan 0.000 0.505 408 P HA 0.051 nan 4.420 nan 0.000 0.230 408 P C 0.973 178.151 177.300 -0.204 0.000 1.168 408 P CA 0.938 63.591 63.100 -0.746 0.000 0.793 408 P CB 0.190 31.543 31.700 -0.578 0.000 0.851 409 D N 0.030 120.371 120.400 -0.099 0.000 2.123 409 D HA -0.132 4.508 4.640 -0.001 0.000 0.196 409 D C 1.888 178.225 176.300 0.063 0.000 0.992 409 D CA 0.930 54.929 54.000 -0.002 0.000 0.833 409 D CB -1.532 39.274 40.800 0.010 0.000 0.954 409 D HN 0.003 nan 8.370 nan 0.000 0.455 410 V N 0.886 120.865 119.914 0.108 0.000 2.343 410 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 410 V C 2.561 178.798 176.094 0.239 0.000 1.051 410 V CA 2.283 64.701 62.300 0.196 0.000 1.036 410 V CB -0.838 31.155 31.823 0.284 0.000 0.654 410 V HN 0.326 nan 8.190 nan 0.000 0.451 411 T N -0.625 114.102 114.554 0.287 0.000 2.643 411 T HA -0.253 4.096 4.350 -0.001 0.000 0.264 411 T C 1.970 176.841 174.700 0.286 0.000 1.045 411 T CA 1.726 64.034 62.100 0.347 0.000 1.155 411 T CB -0.256 68.907 68.868 0.492 0.000 0.863 411 T HN 0.357 nan 8.240 nan 0.000 0.420 412 K N 0.902 121.416 120.400 0.190 0.000 2.044 412 K HA -0.147 4.173 4.320 -0.001 0.000 0.210 412 K C 2.583 179.269 176.600 0.143 0.000 1.049 412 K CA 1.389 57.764 56.287 0.146 0.000 0.927 412 K CB -0.405 32.147 32.500 0.086 0.000 0.713 412 K HN 0.302 nan 8.250 nan 0.000 0.443 413 A N 0.696 123.603 122.820 0.145 0.000 1.892 413 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 413 A C 2.015 179.696 177.584 0.162 0.000 1.188 413 A CA 1.657 53.772 52.037 0.130 0.000 0.631 413 A CB -0.848 18.226 19.000 0.123 0.000 0.822 413 A HN 0.481 nan 8.150 nan 0.000 0.447 414 F N 0.482 120.475 119.950 0.071 0.000 2.146 414 F HA -0.081 4.445 4.527 -0.001 0.000 0.298 414 F C 1.962 177.800 175.800 0.064 0.000 1.096 414 F CA 1.534 59.575 58.000 0.068 0.000 1.275 414 F CB -0.217 38.843 39.000 0.101 0.000 1.008 414 F HN 0.136 nan 8.300 nan 0.000 0.480 415 L N -0.051 121.307 121.223 0.224 0.000 2.042 415 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 415 L C 2.316 179.182 176.870 -0.006 0.000 1.076 415 L CA 1.846 56.748 54.840 0.103 0.000 0.749 415 L CB -0.906 41.266 42.059 0.188 0.000 0.893 415 L HN 0.180 nan 8.230 nan 0.000 0.432 416 E N 0.034 120.244 120.200 0.017 0.000 2.031 416 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 416 E C 2.147 178.712 176.600 -0.058 0.000 0.994 416 E CA 1.162 57.557 56.400 -0.007 0.000 0.800 416 E CB -0.101 29.606 29.700 0.011 0.000 0.752 416 E HN 0.434 nan 8.360 nan 0.000 0.447 417 E N 0.374 120.517 120.200 -0.095 0.000 2.097 417 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 417 E C 1.393 177.885 176.600 -0.180 0.000 1.000 417 E CA 0.909 57.229 56.400 -0.133 0.000 0.804 417 E CB 0.030 29.627 29.700 -0.171 0.000 0.740 417 E HN 0.195 nan 8.360 nan 0.000 0.454 418 N N -0.070 118.464 118.700 -0.276 0.000 2.205 418 N HA 0.002 4.742 4.740 -0.001 0.000 0.201 418 N C -0.087 175.315 175.510 -0.180 0.000 1.128 418 N CA 0.032 52.903 53.050 -0.300 0.000 0.867 418 N CB 0.710 38.870 38.487 -0.546 0.000 0.996 418 N HN 0.160 nan 8.380 nan 0.000 0.503 419 N N 0.534 119.163 118.700 -0.118 0.000 2.869 419 N HA -0.145 4.594 4.740 -0.001 0.000 0.249 419 N C -0.936 174.556 175.510 -0.030 0.000 1.104 419 N CA 0.267 53.283 53.050 -0.057 0.000 0.760 419 N CB -1.194 37.263 38.487 -0.050 0.000 1.108 419 N HN 0.222 nan 8.380 nan 0.000 0.555 420 L N 0.421 121.630 121.223 -0.024 0.000 2.379 420 L HA 0.281 4.620 4.340 -0.001 0.000 0.269 420 L C 1.412 178.334 176.870 0.087 0.000 1.084 420 L CA -0.791 54.062 54.840 0.023 0.000 0.802 420 L CB 0.756 42.833 42.059 0.030 0.000 1.175 420 L HN -0.079 nan 8.230 nan 0.000 0.448 421 D N 0.207 120.681 120.400 0.123 0.000 2.162 421 D HA 0.005 4.645 4.640 -0.001 0.000 0.205 421 D C -0.512 176.019 176.300 0.385 0.000 0.964 421 D CA 1.498 55.641 54.000 0.237 0.000 0.847 421 D CB 0.251 41.229 40.800 0.295 0.000 0.988 421 D HN 0.459 nan 8.370 nan 0.000 0.480 422 Y N -1.371 118.984 120.300 0.092 0.000 2.774 422 Y HA 0.375 4.924 4.550 -0.001 0.000 0.346 422 Y C -1.509 174.462 175.900 0.118 0.000 1.222 422 Y CA -1.877 56.292 58.100 0.115 0.000 1.088 422 Y CB 0.442 38.961 38.460 0.099 0.000 1.354 422 Y HN -0.143 nan 8.280 nan 0.000 0.455 423 I N 0.888 121.546 120.570 0.146 0.000 2.750 423 I HA 0.845 5.014 4.170 -0.001 0.000 0.308 423 I C -1.390 174.745 176.117 0.031 0.000 1.016 423 I CA -1.317 59.979 61.300 -0.005 0.000 1.098 423 I CB 2.304 40.344 38.000 0.066 0.000 1.279 423 I HN 0.679 nan 8.210 nan 0.000 0.454 424 I N 3.578 124.129 120.570 -0.031 0.000 2.499 424 I HA 0.473 4.642 4.170 -0.001 0.000 0.288 424 I C -0.724 175.397 176.117 0.005 0.000 1.048 424 I CA -0.512 60.811 61.300 0.039 0.000 1.062 424 I CB 1.944 39.952 38.000 0.013 0.000 1.238 424 I HN 0.739 nan 8.210 nan 0.000 0.426 425 R N 3.610 124.123 120.500 0.022 0.000 2.869 425 R HA 0.828 5.167 4.340 -0.001 0.000 0.263 425 R C -1.041 175.249 176.300 -0.016 0.000 1.066 425 R CA -0.707 55.376 56.100 -0.028 0.000 0.960 425 R CB 1.223 31.497 30.300 -0.043 0.000 1.221 425 R HN 0.384 nan 8.270 nan 0.000 0.474 426 S N -1.733 113.907 115.700 -0.099 0.000 4.149 426 S HA 0.206 4.675 4.470 -0.001 0.000 0.195 426 S C -0.095 174.447 174.600 -0.097 0.000 1.092 426 S CA 0.331 58.495 58.200 -0.060 0.000 1.650 426 S CB -0.522 62.664 63.200 -0.024 0.000 1.076 426 S HN 0.954 nan 8.310 nan 0.000 0.805 427 H N 1.253 120.065 119.070 -0.431 0.000 4.985 427 H HA -0.184 4.372 4.556 -0.001 0.000 0.108 427 H C -0.392 174.874 175.328 -0.104 0.000 0.632 427 H CA 1.992 57.837 56.048 -0.338 0.000 1.194 427 H CB -0.925 28.496 29.762 -0.568 0.000 0.712 427 H HN 0.487 nan 8.280 nan 0.000 0.551 428 E N 0.291 120.398 120.200 -0.154 0.000 2.171 428 E HA 0.453 4.802 4.350 -0.001 0.000 0.271 428 E C -0.431 175.749 176.600 -0.701 0.000 0.916 428 E CA -0.276 55.902 56.400 -0.370 0.000 0.774 428 E CB 2.888 32.405 29.700 -0.305 0.000 1.128 428 E HN 0.188 nan 8.360 nan 0.000 0.403 429 V N 3.536 122.803 119.914 -1.079 0.000 2.843 429 V HA 0.121 4.240 4.120 -0.001 0.000 0.305 429 V C -0.699 174.895 176.094 -0.834 0.000 1.065 429 V CA 0.449 61.769 62.300 -1.635 0.000 1.116 429 V CB 0.596 31.608 31.823 -1.352 0.000 0.968 429 V HN 0.535 nan 8.190 nan 0.000 0.487 430 K N 4.340 124.344 120.400 -0.659 0.000 2.525 430 K HA 0.592 4.911 4.320 -0.001 0.000 0.254 430 K C 0.493 176.947 176.600 -0.243 0.000 0.934 430 K CA 0.096 56.169 56.287 -0.356 0.000 0.802 430 K CB 1.806 34.143 32.500 -0.270 0.000 1.295 430 K HN 0.705 nan 8.250 nan 0.000 0.433 431 A N 2.053 124.741 122.820 -0.220 0.000 1.902 431 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 431 A C 0.920 178.413 177.584 -0.151 0.000 1.181 431 A CA 1.472 53.411 52.037 -0.163 0.000 0.623 431 A CB -0.072 18.837 19.000 -0.152 0.000 0.818 431 A HN 0.636 nan 8.150 nan 0.000 0.443 432 E N -1.188 118.885 120.200 -0.212 0.000 2.437 432 E HA 0.270 4.619 4.350 -0.001 0.000 0.189 432 E C 1.173 177.745 176.600 -0.046 0.000 1.054 432 E CA 0.635 56.933 56.400 -0.170 0.000 0.874 432 E CB -0.046 29.449 29.700 -0.343 0.000 1.011 432 E HN 0.793 nan 8.360 nan 0.000 0.474 433 G N 1.225 110.012 108.800 -0.023 0.000 2.234 433 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.235 433 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.235 433 G C 0.053 175.110 174.900 0.262 0.000 0.997 433 G CA 0.468 45.645 45.100 0.129 0.000 0.623 433 G HN 0.348 nan 8.290 nan 0.000 0.514 434 Y N -1.540 118.716 120.300 -0.074 0.000 2.741 434 Y HA 0.820 5.369 4.550 -0.001 0.000 0.339 434 Y C -0.995 174.793 175.900 -0.187 0.000 1.226 434 Y CA -1.210 56.838 58.100 -0.087 0.000 1.072 434 Y CB 0.726 39.100 38.460 -0.142 0.000 1.331 434 Y HN 0.370 nan 8.280 nan 0.000 0.453 435 E N 0.837 120.948 120.200 -0.148 0.000 2.363 435 E HA 0.628 4.977 4.350 -0.001 0.000 0.281 435 E C -2.311 174.254 176.600 -0.059 0.000 0.953 435 E CA -0.907 55.344 56.400 -0.248 0.000 0.778 435 E CB 2.788 32.361 29.700 -0.213 0.000 1.220 435 E HN 0.667 nan 8.360 nan 0.000 0.431 436 V N 2.966 122.834 119.914 -0.075 0.000 2.325 436 V HA 0.633 4.752 4.120 -0.001 0.000 0.280 436 V C 0.257 176.335 176.094 -0.026 0.000 1.016 436 V CA -0.237 62.066 62.300 0.004 0.000 0.818 436 V CB 0.521 32.363 31.823 0.032 0.000 1.019 436 V HN 0.753 nan 8.190 nan 0.000 0.434 437 A N 2.645 125.442 122.820 -0.039 0.000 2.378 437 A HA 0.701 5.020 4.320 -0.001 0.000 0.293 437 A C 0.595 178.237 177.584 0.097 0.000 1.250 437 A CA -0.536 51.478 52.037 -0.037 0.000 0.915 437 A CB 0.074 18.959 19.000 -0.193 0.000 1.402 437 A HN 1.027 nan 8.150 nan 0.000 0.502 438 H N -1.256 117.809 119.070 -0.009 0.000 2.626 438 H HA -0.182 4.373 4.556 -0.001 0.000 0.317 438 H C 1.238 176.583 175.328 0.030 0.000 1.140 438 H CA 0.586 56.646 56.048 0.020 0.000 1.134 438 H CB -1.631 28.165 29.762 0.057 0.000 1.486 438 H HN 1.873 nan 8.280 nan 0.000 0.417 439 G N -0.494 108.373 108.800 0.112 0.000 2.361 439 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.294 439 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.294 439 G C 1.239 176.169 174.900 0.049 0.000 1.004 439 G CA 1.504 46.639 45.100 0.059 0.000 0.870 439 G HN 1.644 nan 8.290 nan 0.000 0.510 440 G N -1.502 107.330 108.800 0.053 0.000 2.254 440 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.225 440 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.225 440 G C 1.278 176.205 174.900 0.045 0.000 1.003 440 G CA 0.812 45.921 45.100 0.015 0.000 0.622 440 G HN 0.808 nan 8.290 nan 0.000 0.507 441 R N -0.108 120.479 120.500 0.144 0.000 2.200 441 R HA 0.216 4.555 4.340 -0.001 0.000 0.208 441 R C 1.054 177.531 176.300 0.295 0.000 1.033 441 R CA 0.997 57.242 56.100 0.242 0.000 1.000 441 R CB -0.636 29.819 30.300 0.257 0.000 0.906 441 R HN 0.787 nan 8.270 nan 0.000 0.462 442 C N 1.940 121.365 119.300 0.208 0.000 2.437 442 C HA 0.489 4.949 4.460 -0.001 0.000 0.307 442 C C -0.106 174.932 174.990 0.080 0.000 1.093 442 C CA -0.739 58.355 59.018 0.126 0.000 1.463 442 C CB -0.211 27.535 27.740 0.010 0.000 1.926 442 C HN 0.048 nan 8.230 nan 0.000 0.420 443 V N 5.866 125.898 119.914 0.196 0.000 2.530 443 V HA 0.403 4.523 4.120 -0.001 0.000 0.282 443 V C 0.799 176.983 176.094 0.150 0.000 1.048 443 V CA 0.347 62.776 62.300 0.214 0.000 0.997 443 V CB 1.590 33.628 31.823 0.359 0.000 0.987 443 V HN 0.866 nan 8.190 nan 0.000 0.477 444 T N 4.463 119.095 114.554 0.130 0.000 2.771 444 T HA 0.478 4.827 4.350 -0.001 0.000 0.281 444 T C -0.545 174.275 174.700 0.200 0.000 0.982 444 T CA -0.226 61.936 62.100 0.104 0.000 0.978 444 T CB 1.580 70.457 68.868 0.014 0.000 0.930 444 T HN 0.524 nan 8.240 nan 0.000 0.447 445 V N 5.398 125.423 119.914 0.185 0.000 2.459 445 V HA 0.779 4.898 4.120 -0.001 0.000 0.295 445 V C -1.578 174.649 176.094 0.221 0.000 1.029 445 V CA -0.910 61.526 62.300 0.227 0.000 0.874 445 V CB 1.125 33.053 31.823 0.175 0.000 0.985 445 V HN 0.823 nan 8.190 nan 0.000 0.438 446 F N 5.022 125.011 119.950 0.064 0.000 2.553 446 F HA 0.532 5.059 4.527 -0.001 0.000 0.335 446 F C 0.557 176.385 175.800 0.048 0.000 1.148 446 F CA -0.161 57.846 58.000 0.011 0.000 0.963 446 F CB 2.263 41.221 39.000 -0.070 0.000 1.217 446 F HN 0.432 nan 8.300 nan 0.000 0.441 447 S N 4.624 120.154 115.700 -0.283 0.000 2.573 447 S HA 0.460 4.929 4.470 -0.001 0.000 0.244 447 S C 0.247 174.806 174.600 -0.068 0.000 0.984 447 S CA 0.027 58.218 58.200 -0.015 0.000 1.001 447 S CB 0.131 63.444 63.200 0.188 0.000 0.788 447 S HN 0.660 nan 8.310 nan 0.000 0.456 448 A N 3.642 126.198 122.820 -0.439 0.000 2.399 448 A HA 0.604 4.923 4.320 -0.001 0.000 0.327 448 A C -2.619 175.063 177.584 0.164 0.000 1.367 448 A CA -1.899 50.098 52.037 -0.067 0.000 0.842 448 A CB 0.578 19.592 19.000 0.024 0.000 1.142 448 A HN 0.143 nan 8.150 nan 0.000 0.495 449 P HA -0.012 nan 4.420 nan 0.000 0.272 449 P C 0.226 177.639 177.300 0.189 0.000 1.240 449 P CA -0.095 63.050 63.100 0.075 0.000 0.791 449 P CB 0.354 32.044 31.700 -0.017 0.000 0.978 450 N N 0.025 118.810 118.700 0.143 0.000 2.756 450 N HA -0.287 4.452 4.740 -0.001 0.000 0.269 450 N C -0.633 175.011 175.510 0.223 0.000 0.949 450 N CA 0.425 53.566 53.050 0.151 0.000 0.845 450 N CB -1.961 36.595 38.487 0.114 0.000 0.919 450 N HN 0.361 nan 8.380 nan 0.000 0.566 451 Y N 0.608 120.998 120.300 0.150 0.000 3.064 451 Y HA -0.222 4.327 4.550 -0.001 0.000 0.361 451 Y C 1.548 177.514 175.900 0.110 0.000 1.249 451 Y CA 0.922 59.127 58.100 0.175 0.000 1.605 451 Y CB -0.337 38.257 38.460 0.223 0.000 1.131 451 Y HN 0.500 nan 8.280 nan 0.000 0.589 452 C N 4.848 123.989 119.300 -0.266 0.000 4.358 452 C HA -0.272 4.188 4.460 -0.001 0.000 0.287 452 C C 0.925 175.885 174.990 -0.049 0.000 1.414 452 C CA 0.852 59.698 59.018 -0.286 0.000 1.949 452 C CB -2.324 25.117 27.740 -0.498 0.000 1.274 452 C HN 1.072 nan 8.230 nan 0.000 0.793 453 D N -2.146 118.294 120.400 0.067 0.000 3.046 453 D HA -0.213 4.426 4.640 -0.001 0.000 0.210 453 D C 0.915 177.247 176.300 0.054 0.000 1.124 453 D CA 1.999 56.062 54.000 0.105 0.000 0.986 453 D CB -0.909 39.966 40.800 0.124 0.000 1.118 453 D HN 0.870 nan 8.370 nan 0.000 0.416 454 Q N -1.784 118.040 119.800 0.041 0.000 2.215 454 Q HA 0.255 4.594 4.340 -0.001 0.000 0.257 454 Q C 1.773 177.797 176.000 0.041 0.000 0.792 454 Q CA -0.145 55.676 55.803 0.031 0.000 0.958 454 Q CB 0.425 29.171 28.738 0.012 0.000 1.158 454 Q HN 0.233 nan 8.270 nan 0.000 0.490 455 M N -0.333 119.311 119.600 0.073 0.000 2.561 455 M HA 0.214 4.694 4.480 -0.001 0.000 0.238 455 M C 1.058 177.385 176.300 0.045 0.000 1.131 455 M CA 1.130 56.468 55.300 0.063 0.000 1.046 455 M CB 0.241 32.903 32.600 0.103 0.000 1.532 455 M HN 0.415 nan 8.290 nan 0.000 0.497 456 G N 2.442 111.274 108.800 0.053 0.000 2.189 456 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.267 456 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.267 456 G C 0.162 175.076 174.900 0.023 0.000 0.975 456 G CA 0.624 45.743 45.100 0.031 0.000 0.644 456 G HN 0.677 nan 8.290 nan 0.000 0.537 457 N N 0.583 119.303 118.700 0.033 0.000 2.453 457 N HA 0.216 4.955 4.740 -0.001 0.000 0.253 457 N C 0.202 175.707 175.510 -0.008 0.000 1.252 457 N CA 0.185 53.234 53.050 -0.001 0.000 0.917 457 N CB 0.818 39.303 38.487 -0.004 0.000 1.117 457 N HN 0.462 nan 8.380 nan 0.000 0.442 458 K N 0.232 120.605 120.400 -0.044 0.000 2.168 458 K HA 0.457 4.776 4.320 -0.001 0.000 0.258 458 K C -0.116 176.412 176.600 -0.119 0.000 1.010 458 K CA -0.672 55.560 56.287 -0.091 0.000 0.929 458 K CB 0.767 33.221 32.500 -0.077 0.000 0.998 458 K HN 0.715 nan 8.250 nan 0.000 0.479 459 A N 0.922 123.523 122.820 -0.366 0.000 2.299 459 A HA 0.629 4.948 4.320 -0.001 0.000 0.332 459 A C -0.339 176.945 177.584 -0.499 0.000 1.131 459 A CA -0.500 51.259 52.037 -0.464 0.000 0.844 459 A CB 1.069 19.532 19.000 -0.895 0.000 1.251 459 A HN 0.770 nan 8.150 nan 0.000 0.486 460 S N -1.123 114.504 115.700 -0.122 0.000 2.851 460 S HA 0.894 5.363 4.470 -0.001 0.000 0.313 460 S C -0.969 173.835 174.600 0.339 0.000 1.163 460 S CA -0.467 57.776 58.200 0.071 0.000 0.850 460 S CB 0.915 64.159 63.200 0.073 0.000 1.245 460 S HN 1.536 nan 8.310 nan 0.000 0.558 461 Y N -1.458 118.999 120.300 0.260 0.000 2.615 461 Y HA 0.838 5.387 4.550 -0.001 0.000 0.341 461 Y C -1.182 174.683 175.900 -0.059 0.000 1.089 461 Y CA -1.603 56.555 58.100 0.096 0.000 1.049 461 Y CB 0.560 39.055 38.460 0.058 0.000 1.296 461 Y HN 0.669 nan 8.280 nan 0.000 0.470 462 I N 2.208 122.804 120.570 0.044 0.000 2.437 462 I HA 0.364 4.534 4.170 -0.001 0.000 0.298 462 I C -0.420 175.727 176.117 0.050 0.000 0.984 462 I CA -0.576 60.611 61.300 -0.189 0.000 1.214 462 I CB 1.225 39.069 38.000 -0.259 0.000 1.365 462 I HN 0.697 nan 8.210 nan 0.000 0.469 463 H N 5.490 124.546 119.070 -0.023 0.000 2.499 463 H HA 0.727 5.282 4.556 -0.001 0.000 0.340 463 H C -0.874 174.418 175.328 -0.060 0.000 1.148 463 H CA -0.907 55.143 56.048 0.003 0.000 1.215 463 H CB 1.944 31.768 29.762 0.103 0.000 1.529 463 H HN 0.290 nan 8.280 nan 0.000 0.510 464 L N 2.044 123.315 121.223 0.078 0.000 2.415 464 L HA 0.411 4.750 4.340 -0.001 0.000 0.256 464 L C -1.019 175.861 176.870 0.017 0.000 1.010 464 L CA -0.888 53.972 54.840 0.034 0.000 0.826 464 L CB 2.429 44.503 42.059 0.025 0.000 1.405 464 L HN 0.689 nan 8.230 nan 0.000 0.410 465 Q N -0.118 119.693 119.800 0.019 0.000 2.482 465 Q HA 0.362 4.701 4.340 -0.001 0.000 0.286 465 Q C 0.125 176.133 176.000 0.013 0.000 1.007 465 Q CA -0.541 55.264 55.803 0.003 0.000 0.801 465 Q CB 2.075 30.811 28.738 -0.003 0.000 1.455 465 Q HN 0.675 nan 8.270 nan 0.000 0.398 466 G N 0.758 109.563 108.800 0.008 0.000 2.448 466 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.218 466 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.218 466 G C 0.848 175.759 174.900 0.018 0.000 1.135 466 G CA 0.890 45.998 45.100 0.013 0.000 0.784 466 G HN 0.663 nan 8.290 nan 0.000 0.543 467 S N -0.496 115.213 115.700 0.016 0.000 2.577 467 S HA 0.415 4.884 4.470 -0.001 0.000 0.239 467 S C -0.189 174.424 174.600 0.021 0.000 1.236 467 S CA 0.081 58.291 58.200 0.017 0.000 1.233 467 S CB 0.222 63.430 63.200 0.013 0.000 0.908 467 S HN 0.180 nan 8.310 nan 0.000 0.493 468 D N 0.366 120.784 120.400 0.029 0.000 3.557 468 D HA -0.108 4.532 4.640 -0.001 0.000 0.117 468 D C -0.229 176.098 176.300 0.046 0.000 0.789 468 D CA -0.127 53.892 54.000 0.032 0.000 2.054 468 D CB -1.307 39.505 40.800 0.021 0.000 0.350 468 D HN 0.397 nan 8.370 nan 0.000 0.912 469 L N 1.077 122.345 121.223 0.074 0.000 2.747 469 L HA 0.197 4.536 4.340 -0.001 0.000 0.248 469 L C 1.250 178.232 176.870 0.187 0.000 1.191 469 L CA 0.240 55.152 54.840 0.120 0.000 1.003 469 L CB -0.382 41.759 42.059 0.138 0.000 1.235 469 L HN 0.044 nan 8.230 nan 0.000 0.426 470 R N 1.500 122.047 120.500 0.079 0.000 2.438 470 R HA 0.186 4.526 4.340 -0.001 0.000 0.287 470 R C -2.047 174.234 176.300 -0.030 0.000 1.077 470 R CA -1.510 54.584 56.100 -0.010 0.000 1.034 470 R CB 0.457 30.729 30.300 -0.047 0.000 0.993 470 R HN -0.075 nan 8.270 nan 0.000 0.459 471 P HA -0.052 nan 4.420 nan 0.000 0.268 471 P C -1.262 175.808 177.300 -0.382 0.000 1.204 471 P CA 0.265 63.209 63.100 -0.261 0.000 0.768 471 P CB 0.782 32.267 31.700 -0.359 0.000 0.842 472 Q N 2.487 122.011 119.800 -0.460 0.000 2.331 472 Q HA 0.433 4.772 4.340 -0.001 0.000 0.267 472 Q C -0.814 174.726 176.000 -0.766 0.000 1.006 472 Q CA -0.542 54.990 55.803 -0.452 0.000 0.818 472 Q CB 1.352 29.953 28.738 -0.227 0.000 1.276 472 Q HN 0.389 nan 8.270 nan 0.000 0.450 473 F N 1.361 120.956 119.950 -0.592 0.000 2.410 473 F HA 0.297 4.823 4.527 -0.001 0.000 0.349 473 F C 0.165 175.502 175.800 -0.772 0.000 1.117 473 F CA -0.450 57.138 58.000 -0.687 0.000 1.104 473 F CB 1.048 39.457 39.000 -0.986 0.000 1.122 473 F HN 0.496 nan 8.300 nan 0.000 0.483 474 H N 2.091 120.886 119.070 -0.459 0.000 2.646 474 H HA 0.314 4.870 4.556 -0.001 0.000 0.328 474 H C -0.584 174.459 175.328 -0.476 0.000 0.998 474 H CA -0.615 55.099 56.048 -0.558 0.000 1.225 474 H CB 1.196 30.411 29.762 -0.911 0.000 1.457 474 H HN 0.588 nan 8.280 nan 0.000 0.505 475 Q N 2.688 122.439 119.800 -0.082 0.000 2.205 475 Q HA 0.505 4.844 4.340 -0.001 0.000 0.249 475 Q C -1.095 175.015 176.000 0.183 0.000 0.948 475 Q CA -0.975 54.836 55.803 0.014 0.000 0.895 475 Q CB 1.984 30.741 28.738 0.032 0.000 1.249 475 Q HN 0.571 nan 8.270 nan 0.000 0.458 476 F N -2.444 117.523 119.950 0.028 0.000 2.741 476 F HA 0.642 5.168 4.527 -0.001 0.000 0.311 476 F C -0.991 174.862 175.800 0.088 0.000 1.149 476 F CA -0.960 57.081 58.000 0.067 0.000 0.930 476 F CB 0.879 39.945 39.000 0.110 0.000 1.312 476 F HN 0.500 nan 8.300 nan 0.000 0.450 477 T N -0.583 114.121 114.554 0.250 0.000 2.807 477 T HA 0.888 5.237 4.350 -0.001 0.000 0.277 477 T C -0.487 174.373 174.700 0.266 0.000 1.006 477 T CA -0.618 61.564 62.100 0.137 0.000 1.006 477 T CB 1.304 70.232 68.868 0.100 0.000 1.274 477 T HN 1.286 nan 8.240 nan 0.000 0.569 478 A N 0.881 123.809 122.820 0.181 0.000 2.331 478 A HA 0.683 5.003 4.320 -0.001 0.000 0.283 478 A C 0.507 178.199 177.584 0.179 0.000 1.142 478 A CA -0.646 51.512 52.037 0.202 0.000 0.812 478 A CB -0.130 18.959 19.000 0.147 0.000 1.074 478 A HN 1.331 nan 8.150 nan 0.000 0.497 479 V N 0.320 120.353 119.914 0.198 0.000 3.109 479 V HA 0.648 4.768 4.120 -0.001 0.000 0.317 479 V C -2.500 173.640 176.094 0.077 0.000 1.074 479 V CA -2.326 60.053 62.300 0.133 0.000 1.033 479 V CB 0.142 32.049 31.823 0.140 0.000 1.111 479 V HN 0.721 nan 8.190 nan 0.000 0.458 480 P HA 0.349 nan 4.420 nan 0.000 0.268 480 P C -1.127 176.097 177.300 -0.125 0.000 1.208 480 P CA 0.576 63.611 63.100 -0.107 0.000 0.777 480 P CB 0.059 31.707 31.700 -0.087 0.000 0.875 481 H N -0.593 118.357 119.070 -0.200 0.000 2.985 481 H HA 0.679 5.234 4.556 -0.002 0.000 0.360 481 H C -2.845 172.276 175.328 -0.346 0.000 1.221 481 H CA -2.431 53.299 56.048 -0.530 0.000 1.121 481 H CB -0.424 29.107 29.762 -0.385 0.000 1.854 481 H HN 0.153 nan 8.280 nan 0.000 0.551 482 P HA 0.109 nan 4.420 nan 0.000 0.274 482 P C -0.460 177.010 177.300 0.283 0.000 1.256 482 P CA -0.540 62.567 63.100 0.010 0.000 0.795 482 P CB 0.681 32.355 31.700 -0.045 0.000 1.038 483 N N 0.388 119.191 118.700 0.172 0.000 2.868 483 N HA 0.211 4.950 4.740 -0.001 0.000 0.252 483 N C -1.390 174.211 175.510 0.151 0.000 1.130 483 N CA -0.142 53.003 53.050 0.158 0.000 1.026 483 N CB -0.812 37.716 38.487 0.068 0.000 1.335 483 N HN 0.039 nan 8.380 nan 0.000 0.516 484 V N 3.073 123.119 119.914 0.219 0.000 2.487 484 V HA 0.325 4.444 4.120 -0.001 0.000 0.298 484 V C 0.195 176.263 176.094 -0.043 0.000 1.028 484 V CA -0.975 61.351 62.300 0.045 0.000 0.860 484 V CB 1.714 33.532 31.823 -0.010 0.000 0.991 484 V HN 0.358 nan 8.190 nan 0.000 0.427 485 K N 5.269 125.607 120.400 -0.104 0.000 2.295 485 K HA 0.342 4.661 4.320 -0.001 0.000 0.270 485 K C -2.536 173.972 176.600 -0.154 0.000 1.011 485 K CA -1.361 54.871 56.287 -0.091 0.000 0.953 485 K CB 0.488 32.939 32.500 -0.082 0.000 0.956 485 K HN 0.361 nan 8.250 nan 0.000 0.477 486 P HA -0.026 nan 4.420 nan 0.000 0.266 486 P C 0.030 177.270 177.300 -0.099 0.000 1.195 486 P CA 0.364 63.394 63.100 -0.116 0.000 0.768 486 P CB 0.540 32.184 31.700 -0.094 0.000 0.838 487 M N 1.884 121.440 119.600 -0.073 0.000 2.909 487 M HA -0.330 4.149 4.480 -0.001 0.000 0.182 487 M C 1.375 177.632 176.300 -0.071 0.000 0.642 487 M CA 1.517 56.803 55.300 -0.022 0.000 0.695 487 M CB -2.175 30.423 32.600 -0.003 0.000 2.505 487 M HN 0.403 nan 8.290 nan 0.000 0.282 488 A N -0.686 122.029 122.820 -0.176 0.000 1.984 488 A HA -0.275 4.044 4.320 -0.001 0.000 0.224 488 A C 1.455 178.847 177.584 -0.320 0.000 1.256 488 A CA 2.674 54.525 52.037 -0.311 0.000 0.679 488 A CB -1.031 17.637 19.000 -0.554 0.000 0.829 488 A HN 0.767 nan 8.150 nan 0.000 0.483 489 Y N -0.748 119.518 120.300 -0.057 0.000 2.493 489 Y HA 0.550 5.099 4.550 -0.001 0.000 0.275 489 Y C 1.457 177.335 175.900 -0.036 0.000 1.183 489 Y CA -0.448 57.621 58.100 -0.051 0.000 1.258 489 Y CB -0.680 37.743 38.460 -0.061 0.000 1.108 489 Y HN 0.458 nan 8.280 nan 0.000 0.521 490 A N 0.000 122.857 122.820 0.061 0.000 2.254 490 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 490 A CA 0.000 52.061 52.037 0.040 0.000 0.836 490 A CB 0.000 19.013 19.000 0.022 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486