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 3kdt_1_A DATA FIRST_RESID 198 DATA SEQUENCE SETADLKSLA KRIYEAYLKN FNMNKVKARV ILSGKASNNP PFVIHDMETL DATA SEQUENCE CMAEKTLVAX XXXXXIQNKE AEVRIFHCCQ CTSVETVTEL TEFAKAIPGF DATA SEQUENCE ANLDLNDQVT LLKYGVYEAI FAMLSSVMNK DGMLVAYGNG FITREFLKSL DATA SEQUENCE RKPFCDIMEP KFDFAMKFNA LELDDSDISL FVAAIICCGD RPGLLNVGHI DATA SEQUENCE EKMQEGIVHV LRLHLQSNHP DDIFLFPKLL QKMADLRQLV TEHAQLVQII DATA SEQUENCE KKTESDAALH PLLQEIYRDM Y 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 198 S HA 0.000 nan 4.470 nan 0.000 0.327 198 S C 0.000 174.609 174.600 0.016 0.000 1.055 198 S CA 0.000 58.208 58.200 0.013 0.000 1.107 198 S CB 0.000 63.208 63.200 0.013 0.000 0.593 199 E N 1.662 121.875 120.200 0.021 0.000 2.467 199 E HA 0.015 4.392 4.350 0.044 0.000 0.213 199 E C 1.457 178.076 176.600 0.032 0.000 0.823 199 E CA 1.029 57.442 56.400 0.022 0.000 1.233 199 E CB 0.353 30.065 29.700 0.019 0.000 1.233 199 E HN 0.749 nan 8.360 nan 0.000 0.585 200 T N -1.546 113.031 114.554 0.039 0.000 3.160 200 T HA 0.205 4.582 4.350 0.044 0.000 0.257 200 T C 1.692 176.415 174.700 0.039 0.000 1.147 200 T CA 0.709 62.839 62.100 0.050 0.000 1.064 200 T CB 0.116 69.014 68.868 0.050 0.000 0.949 200 T HN 0.109 nan 8.240 nan 0.000 0.526 201 A N 2.194 125.032 122.820 0.030 0.000 2.015 201 A HA -0.077 4.270 4.320 0.044 0.000 0.219 201 A C 2.178 179.781 177.584 0.031 0.000 1.163 201 A CA 1.286 53.340 52.037 0.028 0.000 0.646 201 A CB -0.530 18.483 19.000 0.022 0.000 0.806 201 A HN 0.532 nan 8.150 nan 0.000 0.448 202 D N 0.269 120.688 120.400 0.032 0.000 2.104 202 D HA -0.163 4.503 4.640 0.044 0.000 0.194 202 D C 1.918 178.243 176.300 0.041 0.000 0.994 202 D CA 1.580 55.600 54.000 0.034 0.000 0.830 202 D CB -0.188 40.632 40.800 0.032 0.000 0.959 202 D HN 0.488 nan 8.370 nan 0.000 0.452 203 L N 0.600 121.853 121.223 0.050 0.000 2.044 203 L HA -0.093 4.273 4.340 0.044 0.000 0.205 203 L C 2.570 179.468 176.870 0.048 0.000 1.075 203 L CA 0.830 55.705 54.840 0.058 0.000 0.747 203 L CB -0.355 41.755 42.059 0.084 0.000 0.903 203 L HN -0.097 nan 8.230 nan 0.000 0.435 204 K N -0.096 120.332 120.400 0.046 0.000 2.152 204 K HA -0.211 4.136 4.320 0.044 0.000 0.206 204 K C 2.378 179.010 176.600 0.053 0.000 1.048 204 K CA 1.443 57.760 56.287 0.051 0.000 0.933 204 K CB -0.049 32.478 32.500 0.045 0.000 0.721 204 K HN 0.209 nan 8.250 nan 0.000 0.447 205 S N 0.768 116.496 115.700 0.047 0.000 2.349 205 S HA -0.185 4.311 4.470 0.044 0.000 0.216 205 S C 1.913 176.543 174.600 0.050 0.000 1.033 205 S CA 1.343 59.571 58.200 0.047 0.000 1.021 205 S CB -0.524 62.699 63.200 0.039 0.000 0.968 205 S HN 0.382 nan 8.310 nan 0.000 0.426 206 L N 2.044 123.293 121.223 0.044 0.000 2.103 206 L HA -0.129 4.238 4.340 0.044 0.000 0.215 206 L C 2.494 179.390 176.870 0.045 0.000 1.080 206 L CA 2.298 57.163 54.840 0.041 0.000 0.764 206 L CB -1.141 40.940 42.059 0.038 0.000 0.890 206 L HN 0.449 nan 8.230 nan 0.000 0.435 207 A N -0.889 121.954 122.820 0.038 0.000 1.930 207 A HA -0.139 4.208 4.320 0.044 0.000 0.217 207 A C 2.537 180.161 177.584 0.067 0.000 1.175 207 A CA 2.299 54.342 52.037 0.011 0.000 0.627 207 A CB -0.818 18.166 19.000 -0.027 0.000 0.815 207 A HN 0.477 nan 8.150 nan 0.000 0.443 208 K N -0.033 120.428 120.400 0.102 0.000 2.116 208 K HA 0.041 4.388 4.320 0.044 0.000 0.203 208 K C 2.167 178.856 176.600 0.150 0.000 1.052 208 K CA 1.188 57.575 56.287 0.167 0.000 0.952 208 K CB -0.569 32.010 32.500 0.131 0.000 0.729 208 K HN 0.551 nan 8.250 nan 0.000 0.446 209 R N -0.333 120.227 120.500 0.099 0.000 2.081 209 R HA 0.047 4.414 4.340 0.044 0.000 0.235 209 R C 2.319 178.675 176.300 0.094 0.000 1.131 209 R CA 1.644 57.788 56.100 0.074 0.000 0.960 209 R CB -0.438 29.889 30.300 0.045 0.000 0.856 209 R HN 0.510 nan 8.270 nan 0.000 0.436 210 I N -0.764 119.878 120.570 0.120 0.000 2.286 210 I HA -0.272 3.924 4.170 0.044 0.000 0.245 210 I C 2.109 178.450 176.117 0.374 0.000 1.104 210 I CA 0.910 62.317 61.300 0.179 0.000 1.397 210 I CB -0.282 37.807 38.000 0.148 0.000 1.072 210 I HN 0.207 nan 8.210 nan 0.000 0.417 211 Y N 1.885 122.287 120.300 0.170 0.000 2.314 211 Y HA -0.174 4.402 4.550 0.042 0.000 0.293 211 Y C 2.239 178.290 175.900 0.251 0.000 1.129 211 Y CA 1.339 59.557 58.100 0.197 0.000 1.201 211 Y CB -0.256 38.245 38.460 0.068 0.000 0.999 211 Y HN 0.183 nan 8.280 nan 0.000 0.541 212 E N -0.076 120.153 120.200 0.049 0.000 2.047 212 E HA -0.136 4.241 4.350 0.044 0.000 0.191 212 E C 2.419 179.047 176.600 0.046 0.000 0.987 212 E CA 1.118 57.492 56.400 -0.044 0.000 0.799 212 E CB -0.350 29.352 29.700 0.004 0.000 0.752 212 E HN 0.492 nan 8.360 nan 0.000 0.449 213 A N 0.596 123.502 122.820 0.144 0.000 1.948 213 A HA -0.248 4.098 4.320 0.044 0.000 0.220 213 A C 2.047 179.874 177.584 0.405 0.000 1.177 213 A CA 1.584 53.746 52.037 0.209 0.000 0.636 213 A CB -0.803 18.288 19.000 0.152 0.000 0.815 213 A HN 0.446 nan 8.150 nan 0.000 0.449 214 Y N 0.116 120.653 120.300 0.396 0.000 2.200 214 Y HA -0.100 4.474 4.550 0.040 0.000 0.290 214 Y C 1.938 177.955 175.900 0.195 0.000 1.137 214 Y CA 1.874 60.178 58.100 0.340 0.000 1.163 214 Y CB -0.234 38.388 38.460 0.269 0.000 0.988 214 Y HN 0.211 nan 8.280 nan 0.000 0.518 215 L N 0.260 121.511 121.223 0.046 0.000 2.093 215 L HA -0.172 4.195 4.340 0.044 0.000 0.208 215 L C 2.576 179.396 176.870 -0.083 0.000 1.085 215 L CA 1.639 56.424 54.840 -0.092 0.000 0.755 215 L CB -0.483 41.458 42.059 -0.197 0.000 0.904 215 L HN 0.148 nan 8.230 nan 0.000 0.435 216 K N 0.240 120.607 120.400 -0.055 0.000 1.984 216 K HA -0.126 4.220 4.320 0.044 0.000 0.209 216 K C 1.523 178.053 176.600 -0.116 0.000 1.046 216 K CA 1.438 57.686 56.287 -0.065 0.000 0.934 216 K CB 0.028 32.504 32.500 -0.040 0.000 0.717 216 K HN 0.251 nan 8.250 nan 0.000 0.438 217 N N -0.199 118.397 118.700 -0.173 0.000 2.383 217 N HA 0.021 4.788 4.740 0.044 0.000 0.192 217 N C -0.896 174.216 175.510 -0.662 0.000 1.141 217 N CA 0.456 53.285 53.050 -0.367 0.000 0.851 217 N CB 0.369 38.631 38.487 -0.375 0.000 0.976 217 N HN 0.064 nan 8.380 nan 0.000 0.465 218 F N 0.426 120.225 119.950 -0.252 0.000 2.577 218 F HA 0.270 4.820 4.527 0.037 0.000 0.344 218 F C 1.339 177.000 175.800 -0.232 0.000 1.145 218 F CA -0.882 56.927 58.000 -0.318 0.000 0.996 218 F CB 1.031 39.664 39.000 -0.611 0.000 1.248 218 F HN -0.113 nan 8.300 nan 0.000 0.447 219 N N 2.299 121.013 118.700 0.024 0.000 2.272 219 N HA -0.150 4.617 4.740 0.044 0.000 0.185 219 N C 0.364 175.896 175.510 0.037 0.000 1.014 219 N CA 1.002 54.069 53.050 0.029 0.000 0.870 219 N CB 0.174 38.699 38.487 0.064 0.000 0.975 219 N HN 0.370 nan 8.380 nan 0.000 0.433 220 M N 1.694 121.313 119.600 0.032 0.000 2.167 220 M HA 0.244 4.750 4.480 0.044 0.000 0.333 220 M C -1.475 174.796 176.300 -0.047 0.000 1.030 220 M CA -0.858 54.447 55.300 0.008 0.000 0.963 220 M CB 1.091 33.694 32.600 0.004 0.000 1.589 220 M HN 0.127 nan 8.290 nan 0.000 0.431 221 N N 2.072 120.772 118.700 0.001 0.000 2.321 221 N HA 0.433 5.199 4.740 0.044 0.000 0.290 221 N C 0.009 175.583 175.510 0.106 0.000 1.212 221 N CA -0.989 52.093 53.050 0.054 0.000 0.767 221 N CB 1.279 39.822 38.487 0.094 0.000 1.494 221 N HN 0.541 nan 8.380 nan 0.000 0.479 222 K N 0.070 120.560 120.400 0.151 0.000 2.044 222 K HA -0.177 4.170 4.320 0.044 0.000 0.210 222 K C 1.377 178.044 176.600 0.113 0.000 1.049 222 K CA 1.710 58.073 56.287 0.125 0.000 0.927 222 K CB -0.347 32.231 32.500 0.131 0.000 0.713 222 K HN 0.421 nan 8.250 nan 0.000 0.443 223 V N 1.316 121.308 119.914 0.130 0.000 2.343 223 V HA -0.273 3.874 4.120 0.044 0.000 0.247 223 V C 2.326 178.474 176.094 0.090 0.000 1.051 223 V CA 2.177 64.543 62.300 0.109 0.000 1.036 223 V CB -0.346 31.553 31.823 0.127 0.000 0.654 223 V HN 0.420 nan 8.190 nan 0.000 0.451 224 K N -0.433 120.021 120.400 0.090 0.000 2.057 224 K HA -0.105 4.241 4.320 0.044 0.000 0.206 224 K C 2.093 178.737 176.600 0.073 0.000 1.050 224 K CA 1.529 57.860 56.287 0.073 0.000 0.935 224 K CB -0.370 32.170 32.500 0.066 0.000 0.715 224 K HN 0.536 nan 8.250 nan 0.000 0.439 225 A N 1.241 124.109 122.820 0.079 0.000 1.969 225 A HA -0.072 4.275 4.320 0.044 0.000 0.218 225 A C 2.000 179.634 177.584 0.084 0.000 1.169 225 A CA 0.869 52.956 52.037 0.084 0.000 0.635 225 A CB -0.269 18.780 19.000 0.083 0.000 0.810 225 A HN 0.182 nan 8.150 nan 0.000 0.445 226 R N -0.453 120.094 120.500 0.079 0.000 2.115 226 R HA 0.004 4.370 4.340 0.044 0.000 0.226 226 R C 2.002 178.336 176.300 0.057 0.000 1.100 226 R CA 1.176 57.318 56.100 0.070 0.000 0.980 226 R CB -0.897 29.444 30.300 0.068 0.000 0.875 226 R HN 0.438 nan 8.270 nan 0.000 0.445 227 V N 1.163 121.110 119.914 0.056 0.000 2.379 227 V HA -0.178 3.969 4.120 0.044 0.000 0.245 227 V C 2.356 178.474 176.094 0.041 0.000 1.044 227 V CA 1.311 63.638 62.300 0.045 0.000 1.036 227 V CB -0.364 31.486 31.823 0.046 0.000 0.664 227 V HN 0.134 nan 8.190 nan 0.000 0.453 228 I N -0.400 120.200 120.570 0.051 0.000 2.099 228 I HA -0.276 3.920 4.170 0.044 0.000 0.239 228 I C 2.116 178.252 176.117 0.032 0.000 1.066 228 I CA 1.820 63.150 61.300 0.050 0.000 1.324 228 I CB -0.212 37.831 38.000 0.072 0.000 1.037 228 I HN 0.214 nan 8.210 nan 0.000 0.401 229 L N 0.129 121.374 121.223 0.036 0.000 2.610 229 L HA -0.057 4.309 4.340 0.044 0.000 0.232 229 L C 2.264 179.125 176.870 -0.016 0.000 1.149 229 L CA 0.084 54.923 54.840 -0.001 0.000 0.872 229 L CB -0.262 41.820 42.059 0.038 0.000 0.992 229 L HN 0.233 nan 8.230 nan 0.000 0.447 230 S N 0.088 115.790 115.700 0.003 0.000 2.363 230 S HA -0.103 4.394 4.470 0.044 0.000 0.218 230 S C 1.669 176.260 174.600 -0.015 0.000 1.035 230 S CA 1.479 59.680 58.200 0.001 0.000 1.043 230 S CB -0.287 62.920 63.200 0.012 0.000 0.986 230 S HN 0.633 nan 8.310 nan 0.000 0.423 231 G N -0.479 108.313 108.800 -0.015 0.000 2.255 231 G HA2 -0.182 3.804 3.960 0.044 0.000 0.196 231 G HA3 -0.182 3.804 3.960 0.044 0.000 0.196 231 G C 0.439 175.337 174.900 -0.004 0.000 0.998 231 G CA 0.154 45.244 45.100 -0.016 0.000 0.656 231 G HN 0.389 nan 8.290 nan 0.000 0.490 232 K N 0.754 121.155 120.400 0.002 0.000 3.041 232 K HA 0.711 5.057 4.320 0.044 0.000 0.243 232 K C 1.965 178.572 176.600 0.013 0.000 1.167 232 K CA 1.052 57.344 56.287 0.008 0.000 1.235 232 K CB 0.231 32.738 32.500 0.012 0.000 1.205 232 K HN 1.157 nan 8.250 nan 0.000 0.448 233 A N 1.674 124.501 122.820 0.010 0.000 2.042 233 A HA -0.168 4.178 4.320 0.044 0.000 0.222 233 A C 1.242 178.840 177.584 0.023 0.000 1.167 233 A CA 1.508 53.555 52.037 0.016 0.000 0.649 233 A CB -0.866 18.142 19.000 0.014 0.000 0.809 233 A HN 1.442 nan 8.150 nan 0.000 0.457 234 S N -1.667 114.045 115.700 0.020 0.000 3.530 234 S HA -0.123 4.373 4.470 0.044 0.000 0.472 234 S C 0.079 174.693 174.600 0.022 0.000 0.818 234 S CA 1.471 59.684 58.200 0.021 0.000 1.367 234 S CB -2.185 61.029 63.200 0.023 0.000 0.912 234 S HN 2.435 nan 8.310 nan 0.000 0.672 235 N N 0.613 119.325 118.700 0.020 0.000 1.584 235 N HA -0.158 4.609 4.740 0.044 0.000 0.231 235 N C -1.172 174.353 175.510 0.025 0.000 0.887 235 N CA 1.147 54.211 53.050 0.022 0.000 1.328 235 N CB -1.349 37.152 38.487 0.024 0.000 1.805 235 N HN 0.732 nan 8.380 nan 0.000 0.363 236 N N 1.740 120.459 118.700 0.031 0.000 2.498 236 N HA 0.510 5.276 4.740 0.044 0.000 0.287 236 N C -2.312 173.224 175.510 0.044 0.000 1.097 236 N CA -0.802 52.271 53.050 0.039 0.000 0.973 236 N CB 0.771 39.286 38.487 0.047 0.000 1.153 236 N HN 0.376 nan 8.380 nan 0.000 0.472 237 P HA 0.319 nan 4.420 nan 0.000 0.274 237 P C -2.361 174.983 177.300 0.074 0.000 1.256 237 P CA -0.791 62.332 63.100 0.038 0.000 0.795 237 P CB -0.420 31.287 31.700 0.011 0.000 1.038 238 P HA 0.090 nan 4.420 nan 0.000 0.273 238 P C -0.792 176.630 177.300 0.203 0.000 1.252 238 P CA 0.214 63.401 63.100 0.145 0.000 0.809 238 P CB 0.119 31.899 31.700 0.133 0.000 1.017 239 F N 0.140 120.152 119.950 0.103 0.000 2.449 239 F HA 0.415 4.968 4.527 0.043 0.000 0.342 239 F C -0.835 175.056 175.800 0.153 0.000 1.127 239 F CA -0.925 57.133 58.000 0.097 0.000 0.975 239 F CB 0.875 39.921 39.000 0.077 0.000 1.146 239 F HN -0.099 nan 8.300 nan 0.000 0.444 240 V N 7.646 127.262 119.914 -0.497 0.000 2.530 240 V HA 0.217 4.364 4.120 0.044 0.000 0.282 240 V C 0.315 176.095 176.094 -0.523 0.000 1.048 240 V CA -0.318 61.840 62.300 -0.237 0.000 0.997 240 V CB 1.100 32.889 31.823 -0.056 0.000 0.987 240 V HN 0.584 nan 8.190 nan 0.000 0.477 241 I N 5.692 126.153 120.570 -0.182 0.000 2.321 241 I HA 0.362 4.559 4.170 0.044 0.000 0.291 241 I C 0.660 176.631 176.117 -0.243 0.000 0.998 241 I CA -0.252 60.889 61.300 -0.266 0.000 1.227 241 I CB 1.090 39.056 38.000 -0.058 0.000 1.368 241 I HN 0.939 nan 8.210 nan 0.000 0.466 242 H N 2.435 121.290 119.070 -0.358 0.000 3.255 242 H HA 0.355 4.937 4.556 0.044 0.000 0.256 242 H C -0.248 174.619 175.328 -0.768 0.000 1.049 242 H CA -0.364 55.470 56.048 -0.357 0.000 1.202 242 H CB 0.473 30.139 29.762 -0.159 0.000 1.497 242 H HN 0.565 nan 8.280 nan 0.000 0.503 243 D N -0.669 119.074 120.400 -1.096 0.000 2.792 243 D HA -0.023 4.644 4.640 0.044 0.000 0.335 243 D C 0.840 176.761 176.300 -0.632 0.000 1.353 243 D CA -0.513 52.859 54.000 -1.046 0.000 0.839 243 D CB 0.663 41.304 40.800 -0.265 0.000 1.396 243 D HN -0.109 nan 8.370 nan 0.000 0.479 244 M N 0.566 120.025 119.600 -0.236 0.000 2.907 244 M HA -0.284 4.223 4.480 0.044 0.000 0.263 244 M C 1.956 178.209 176.300 -0.080 0.000 1.036 244 M CA 2.564 57.829 55.300 -0.058 0.000 1.047 244 M CB -2.141 30.464 32.600 0.009 0.000 1.284 244 M HN 0.808 nan 8.290 nan 0.000 0.500 245 E N 0.006 120.155 120.200 -0.085 0.000 2.065 245 E HA -0.230 4.147 4.350 0.044 0.000 0.201 245 E C 1.757 178.333 176.600 -0.040 0.000 1.016 245 E CA 2.772 59.144 56.400 -0.046 0.000 0.818 245 E CB -0.038 29.645 29.700 -0.029 0.000 0.749 245 E HN 0.739 nan 8.360 nan 0.000 0.453 246 T N 0.315 114.773 114.554 -0.159 0.000 2.904 246 T HA -0.133 4.244 4.350 0.044 0.000 0.267 246 T C 1.984 176.725 174.700 0.068 0.000 1.059 246 T CA 1.031 63.081 62.100 -0.083 0.000 1.137 246 T CB -0.386 68.170 68.868 -0.520 0.000 0.879 246 T HN 0.237 nan 8.240 nan 0.000 0.467 247 L N 1.005 122.189 121.223 -0.065 0.000 2.017 247 L HA 0.011 4.378 4.340 0.044 0.000 0.208 247 L C 2.255 179.183 176.870 0.096 0.000 1.073 247 L CA 1.655 56.523 54.840 0.047 0.000 0.745 247 L CB -0.787 41.301 42.059 0.049 0.000 0.894 247 L HN 0.304 nan 8.230 nan 0.000 0.432 248 C N -0.455 118.881 119.300 0.060 0.000 2.514 248 C HA 0.094 4.581 4.460 0.044 0.000 0.271 248 C C 2.624 177.639 174.990 0.041 0.000 1.399 248 C CA 0.260 59.310 59.018 0.052 0.000 1.765 248 C CB -0.827 26.936 27.740 0.037 0.000 1.893 248 C HN 0.594 nan 8.230 nan 0.000 0.531 249 M N 0.761 120.397 119.600 0.060 0.000 2.319 249 M HA -0.055 4.451 4.480 0.044 0.000 0.265 249 M C 2.447 178.696 176.300 -0.084 0.000 1.068 249 M CA 1.431 56.739 55.300 0.012 0.000 1.118 249 M CB -0.310 32.346 32.600 0.093 0.000 1.395 249 M HN 0.473 nan 8.290 nan 0.000 0.435 250 A N 0.204 123.056 122.820 0.053 0.000 1.874 250 A HA -0.124 4.223 4.320 0.044 0.000 0.214 250 A C 1.787 179.391 177.584 0.034 0.000 1.189 250 A CA 1.326 53.386 52.037 0.040 0.000 0.615 250 A CB -0.552 18.616 19.000 0.281 0.000 0.830 250 A HN 0.442 nan 8.150 nan 0.000 0.443 251 E N 0.091 120.331 120.200 0.066 0.000 2.267 251 E HA -0.161 4.215 4.350 0.044 0.000 0.197 251 E C 1.867 178.485 176.600 0.030 0.000 0.998 251 E CA 1.006 57.443 56.400 0.061 0.000 0.830 251 E CB 0.024 29.767 29.700 0.071 0.000 0.751 251 E HN 0.433 nan 8.360 nan 0.000 0.491 252 K N -0.092 120.308 120.400 0.001 0.000 1.964 252 K HA -0.094 4.253 4.320 0.044 0.000 0.218 252 K C 2.430 179.011 176.600 -0.032 0.000 1.043 252 K CA 1.935 58.211 56.287 -0.020 0.000 0.966 252 K CB -0.790 31.685 32.500 -0.042 0.000 0.739 252 K HN 0.253 nan 8.250 nan 0.000 0.443 253 T N -0.012 114.494 114.554 -0.081 0.000 2.995 253 T HA 0.033 4.410 4.350 0.044 0.000 0.269 253 T C 1.930 176.604 174.700 -0.043 0.000 1.091 253 T CA 0.718 62.764 62.100 -0.089 0.000 1.128 253 T CB -0.046 68.719 68.868 -0.172 0.000 0.891 253 T HN 0.076 nan 8.240 nan 0.000 0.492 254 L N 0.875 122.092 121.223 -0.010 0.000 2.638 254 L HA 0.378 4.745 4.340 0.044 0.000 0.232 254 L C 0.825 177.757 176.870 0.104 0.000 1.099 254 L CA -0.333 54.540 54.840 0.055 0.000 0.883 254 L CB 0.512 42.620 42.059 0.081 0.000 1.136 254 L HN 0.257 nan 8.230 nan 0.000 0.492 255 V N -3.798 116.166 119.914 0.084 0.000 3.165 255 V HA 0.934 5.081 4.120 0.044 0.000 0.307 255 V C -0.171 175.971 176.094 0.080 0.000 1.281 255 V CA -0.640 61.724 62.300 0.106 0.000 1.056 255 V CB 1.234 33.128 31.823 0.118 0.000 1.178 255 V HN -0.096 nan 8.190 nan 0.000 0.475 264 Q N 0.816 120.616 119.800 0.001 0.000 2.226 264 Q HA -0.179 4.187 4.340 0.044 0.000 0.204 264 Q C 1.735 177.737 176.000 0.003 0.000 0.975 264 Q CA 2.339 58.147 55.803 0.008 0.000 0.866 264 Q CB -1.379 27.364 28.738 0.008 0.000 0.915 264 Q HN 0.923 nan 8.270 nan 0.000 0.440 265 N N -0.389 118.309 118.700 -0.004 0.000 2.289 265 N HA -0.091 4.676 4.740 0.044 0.000 0.184 265 N C 0.023 175.530 175.510 -0.005 0.000 1.016 265 N CA 0.706 53.753 53.050 -0.005 0.000 0.872 265 N CB 0.111 38.593 38.487 -0.010 0.000 0.973 265 N HN 0.547 nan 8.380 nan 0.000 0.433 266 K N 0.979 121.376 120.400 -0.004 0.000 2.123 266 K HA 0.161 4.508 4.320 0.044 0.000 0.248 266 K C -0.221 176.378 176.600 -0.002 0.000 0.969 266 K CA -0.682 55.603 56.287 -0.003 0.000 0.882 266 K CB 1.738 34.237 32.500 -0.000 0.000 1.080 266 K HN 0.044 nan 8.250 nan 0.000 0.441 267 E N 0.373 120.563 120.200 -0.017 0.000 2.458 267 E HA -0.114 4.262 4.350 0.044 0.000 0.264 267 E C 0.468 177.056 176.600 -0.019 0.000 1.097 267 E CA 0.134 56.512 56.400 -0.037 0.000 0.973 267 E CB 0.697 30.346 29.700 -0.086 0.000 0.963 267 E HN 0.705 nan 8.360 nan 0.000 0.451 268 A N 3.306 126.115 122.820 -0.017 0.000 2.119 268 A HA -0.104 4.242 4.320 0.044 0.000 0.216 268 A C 1.718 179.309 177.584 0.011 0.000 1.152 268 A CA 1.090 53.145 52.037 0.030 0.000 0.708 268 A CB -0.173 18.872 19.000 0.075 0.000 0.805 268 A HN 0.683 nan 8.150 nan 0.000 0.460 269 E N -0.534 119.597 120.200 -0.114 0.000 2.046 269 E HA -0.059 4.317 4.350 0.044 0.000 0.190 269 E C 1.914 178.550 176.600 0.060 0.000 0.982 269 E CA 1.200 57.477 56.400 -0.203 0.000 0.800 269 E CB -0.183 29.040 29.700 -0.796 0.000 0.756 269 E HN 0.283 nan 8.360 nan 0.000 0.449 270 V N 0.952 120.899 119.914 0.054 0.000 2.667 270 V HA -0.167 3.980 4.120 0.044 0.000 0.252 270 V C 2.105 178.383 176.094 0.308 0.000 1.065 270 V CA 1.277 63.744 62.300 0.279 0.000 1.083 270 V CB -0.385 31.534 31.823 0.159 0.000 0.692 270 V HN 0.203 nan 8.190 nan 0.000 0.468 271 R N -0.052 120.563 120.500 0.191 0.000 2.096 271 R HA -0.175 4.191 4.340 0.044 0.000 0.240 271 R C 2.225 178.678 176.300 0.256 0.000 1.139 271 R CA 1.939 58.155 56.100 0.194 0.000 0.952 271 R CB -0.537 29.845 30.300 0.137 0.000 0.854 271 R HN 0.433 nan 8.270 nan 0.000 0.436 272 I N -0.242 120.476 120.570 0.247 0.000 2.163 272 I HA -0.280 3.916 4.170 0.044 0.000 0.240 272 I C 2.259 178.549 176.117 0.287 0.000 1.081 272 I CA 1.128 62.571 61.300 0.238 0.000 1.353 272 I CB -0.368 37.747 38.000 0.192 0.000 1.054 272 I HN 0.018 nan 8.210 nan 0.000 0.407 273 F N 1.194 121.281 119.950 0.229 0.000 2.087 273 F HA -0.367 4.188 4.527 0.046 0.000 0.299 273 F C 2.685 178.597 175.800 0.187 0.000 1.100 273 F CA 2.520 60.645 58.000 0.210 0.000 1.226 273 F CB -0.472 38.695 39.000 0.279 0.000 0.983 273 F HN 0.178 nan 8.300 nan 0.000 0.479 274 H N -1.553 117.667 119.070 0.251 0.000 2.307 274 H HA -0.131 4.453 4.556 0.047 0.000 0.303 274 H C 2.465 177.836 175.328 0.072 0.000 1.073 274 H CA 2.223 58.359 56.048 0.146 0.000 1.338 274 H CB -0.911 28.960 29.762 0.183 0.000 1.389 274 H HN 0.319 nan 8.280 nan 0.000 0.503 275 C N 0.136 119.527 119.300 0.152 0.000 2.396 275 C HA -0.246 4.241 4.460 0.044 0.000 0.277 275 C C 3.137 178.094 174.990 -0.055 0.000 1.231 275 C CA 1.177 60.229 59.018 0.058 0.000 1.775 275 C CB -1.472 26.350 27.740 0.137 0.000 2.036 275 C HN 0.828 nan 8.230 nan 0.000 0.484 276 C N -0.473 118.797 119.300 -0.051 0.000 2.413 276 C HA -0.164 4.323 4.460 0.044 0.000 0.276 276 C C 2.651 177.554 174.990 -0.144 0.000 1.248 276 C CA 1.123 60.089 59.018 -0.088 0.000 1.742 276 C CB -1.441 26.243 27.740 -0.093 0.000 2.017 276 C HN 0.660 nan 8.230 nan 0.000 0.481 277 Q N -0.961 118.718 119.800 -0.201 0.000 2.123 277 Q HA -0.158 4.208 4.340 0.044 0.000 0.199 277 Q C 2.343 178.218 176.000 -0.208 0.000 0.966 277 Q CA 1.599 57.284 55.803 -0.196 0.000 0.845 277 Q CB -0.299 28.338 28.738 -0.170 0.000 0.907 277 Q HN 0.726 nan 8.270 nan 0.000 0.439 278 C N 0.297 119.462 119.300 -0.226 0.000 2.401 278 C HA -0.158 4.329 4.460 0.044 0.000 0.276 278 C C 2.751 177.654 174.990 -0.145 0.000 1.233 278 C CA 1.316 60.239 59.018 -0.158 0.000 1.753 278 C CB -1.048 26.621 27.740 -0.118 0.000 2.029 278 C HN 0.560 nan 8.230 nan 0.000 0.478 279 T N 1.011 115.468 114.554 -0.162 0.000 2.812 279 T HA -0.118 4.258 4.350 0.044 0.000 0.264 279 T C 2.063 176.652 174.700 -0.186 0.000 1.042 279 T CA 1.852 63.843 62.100 -0.181 0.000 1.140 279 T CB -0.365 68.397 68.868 -0.177 0.000 0.870 279 T HN 0.777 nan 8.240 nan 0.000 0.445 280 S N 1.252 116.835 115.700 -0.196 0.000 2.383 280 S HA -0.051 4.446 4.470 0.044 0.000 0.227 280 S C 2.167 176.598 174.600 -0.282 0.000 1.026 280 S CA 0.695 58.748 58.200 -0.244 0.000 0.981 280 S CB -0.869 62.207 63.200 -0.206 0.000 0.818 280 S HN 0.266 nan 8.310 nan 0.000 0.472 281 V N 2.489 122.237 119.914 -0.277 0.000 2.295 281 V HA -0.159 3.988 4.120 0.044 0.000 0.246 281 V C 2.803 178.775 176.094 -0.203 0.000 1.049 281 V CA 2.104 64.224 62.300 -0.301 0.000 1.024 281 V CB -0.854 30.729 31.823 -0.401 0.000 0.648 281 V HN 0.549 nan 8.190 nan 0.000 0.447 282 E N -0.012 120.098 120.200 -0.150 0.000 2.070 282 E HA -0.233 4.144 4.350 0.044 0.000 0.197 282 E C 2.273 178.808 176.600 -0.109 0.000 1.004 282 E CA 2.021 58.364 56.400 -0.096 0.000 0.805 282 E CB -0.362 29.305 29.700 -0.055 0.000 0.744 282 E HN 0.599 nan 8.360 nan 0.000 0.451 283 T N 1.018 115.493 114.554 -0.131 0.000 2.746 283 T HA -0.123 4.254 4.350 0.044 0.000 0.267 283 T C 2.153 176.778 174.700 -0.125 0.000 1.039 283 T CA 1.078 63.117 62.100 -0.101 0.000 1.142 283 T CB -0.268 68.512 68.868 -0.148 0.000 0.866 283 T HN -0.026 nan 8.240 nan 0.000 0.444 284 V N 1.918 121.704 119.914 -0.213 0.000 2.324 284 V HA -0.229 3.917 4.120 0.044 0.000 0.250 284 V C 2.764 178.761 176.094 -0.162 0.000 1.060 284 V CA 2.187 64.351 62.300 -0.228 0.000 1.042 284 V CB -1.291 30.358 31.823 -0.290 0.000 0.650 284 V HN 0.569 nan 8.190 nan 0.000 0.450 285 T N -0.547 113.918 114.554 -0.149 0.000 2.737 285 T HA -0.195 4.181 4.350 0.044 0.000 0.265 285 T C 1.805 176.409 174.700 -0.159 0.000 1.038 285 T CA 1.607 63.630 62.100 -0.129 0.000 1.144 285 T CB -0.283 68.522 68.868 -0.105 0.000 0.866 285 T HN 0.581 nan 8.240 nan 0.000 0.434 286 E N 0.712 120.798 120.200 -0.190 0.000 2.118 286 E HA -0.070 4.306 4.350 0.044 0.000 0.195 286 E C 2.175 178.496 176.600 -0.465 0.000 0.992 286 E CA 0.779 56.955 56.400 -0.373 0.000 0.804 286 E CB -0.290 29.176 29.700 -0.390 0.000 0.741 286 E HN 0.388 nan 8.360 nan 0.000 0.458 287 L N 0.521 121.641 121.223 -0.172 0.000 2.141 287 L HA -0.140 4.227 4.340 0.044 0.000 0.209 287 L C 2.408 179.265 176.870 -0.022 0.000 1.094 287 L CA 1.063 55.917 54.840 0.023 0.000 0.763 287 L CB -0.166 41.935 42.059 0.071 0.000 0.908 287 L HN 0.158 nan 8.230 nan 0.000 0.437 288 T N -1.508 112.986 114.554 -0.101 0.000 2.812 288 T HA -0.121 4.255 4.350 0.044 0.000 0.264 288 T C 1.718 176.339 174.700 -0.132 0.000 1.042 288 T CA 0.831 62.865 62.100 -0.110 0.000 1.140 288 T CB -0.095 68.726 68.868 -0.078 0.000 0.870 288 T HN 0.213 nan 8.240 nan 0.000 0.445 289 E N 0.894 121.011 120.200 -0.138 0.000 2.110 289 E HA -0.070 4.307 4.350 0.044 0.000 0.193 289 E C 1.813 178.332 176.600 -0.134 0.000 0.988 289 E CA 0.781 57.098 56.400 -0.137 0.000 0.804 289 E CB -0.457 29.148 29.700 -0.159 0.000 0.745 289 E HN 0.562 nan 8.360 nan 0.000 0.458 290 F N 1.303 121.064 119.950 -0.316 0.000 2.186 290 F HA -0.057 4.492 4.527 0.037 0.000 0.299 290 F C 2.164 177.834 175.800 -0.217 0.000 1.090 290 F CA 1.292 59.148 58.000 -0.240 0.000 1.307 290 F CB -0.243 38.623 39.000 -0.224 0.000 1.019 290 F HN -0.027 nan 8.300 nan 0.000 0.489 291 A N 0.541 123.087 122.820 -0.457 0.000 1.902 291 A HA -0.183 4.163 4.320 0.044 0.000 0.217 291 A C 2.278 179.364 177.584 -0.830 0.000 1.181 291 A CA 1.715 53.196 52.037 -0.927 0.000 0.623 291 A CB -0.724 17.570 19.000 -1.177 0.000 0.818 291 A HN 0.429 nan 8.150 nan 0.000 0.443 292 K N -0.449 119.723 120.400 -0.380 0.000 2.209 292 K HA -0.053 4.294 4.320 0.044 0.000 0.204 292 K C 1.673 178.218 176.600 -0.092 0.000 1.048 292 K CA 1.013 57.261 56.287 -0.065 0.000 0.940 292 K CB -0.227 32.263 32.500 -0.017 0.000 0.729 292 K HN 0.439 nan 8.250 nan 0.000 0.451 293 A N 0.864 123.563 122.820 -0.201 0.000 2.302 293 A HA 0.145 4.492 4.320 0.044 0.000 0.219 293 A C 0.515 177.972 177.584 -0.213 0.000 1.243 293 A CA -0.097 51.843 52.037 -0.162 0.000 0.856 293 A CB -0.218 18.705 19.000 -0.127 0.000 0.893 293 A HN 0.095 nan 8.150 nan 0.000 0.491 294 I N 1.489 121.894 120.570 -0.275 0.000 2.325 294 I HA 0.219 4.416 4.170 0.044 0.000 0.291 294 I C -2.359 173.737 176.117 -0.035 0.000 1.019 294 I CA -2.278 58.897 61.300 -0.208 0.000 1.302 294 I CB 1.446 39.275 38.000 -0.285 0.000 1.401 294 I HN 0.004 nan 8.210 nan 0.000 0.485 295 P HA 0.070 nan 4.420 nan 0.000 0.263 295 P C 0.823 178.155 177.300 0.053 0.000 1.195 295 P CA 0.695 63.809 63.100 0.023 0.000 0.762 295 P CB 0.681 32.392 31.700 0.019 0.000 0.799 296 G N 2.723 111.568 108.800 0.075 0.000 2.345 296 G HA2 -0.369 3.618 3.960 0.044 0.000 0.218 296 G HA3 -0.369 3.618 3.960 0.044 0.000 0.218 296 G C 0.941 175.906 174.900 0.108 0.000 1.058 296 G CA 0.150 45.308 45.100 0.096 0.000 0.632 296 G HN 0.472 nan 8.290 nan 0.000 0.508 297 F N 2.492 122.427 119.950 -0.025 0.000 2.095 297 F HA 0.165 4.712 4.527 0.033 0.000 0.298 297 F C 2.893 178.686 175.800 -0.012 0.000 1.104 297 F CA 2.975 60.957 58.000 -0.031 0.000 1.232 297 F CB -0.420 38.537 39.000 -0.071 0.000 0.987 297 F HN 0.408 nan 8.300 nan 0.000 0.475 298 A N 0.368 123.275 122.820 0.144 0.000 1.940 298 A HA -0.261 4.086 4.320 0.044 0.000 0.219 298 A C 1.923 179.491 177.584 -0.025 0.000 1.176 298 A CA 1.968 54.036 52.037 0.051 0.000 0.631 298 A CB -0.992 18.048 19.000 0.067 0.000 0.814 298 A HN 0.540 nan 8.150 nan 0.000 0.446 299 N N -0.190 118.506 118.700 -0.006 0.000 2.430 299 N HA -0.042 4.725 4.740 0.044 0.000 0.186 299 N C 0.364 175.849 175.510 -0.042 0.000 1.032 299 N CA 0.562 53.605 53.050 -0.012 0.000 0.893 299 N CB -0.510 37.993 38.487 0.026 0.000 0.957 299 N HN 0.489 nan 8.380 nan 0.000 0.442 300 L N 0.821 121.987 121.223 -0.095 0.000 2.418 300 L HA 0.106 4.473 4.340 0.044 0.000 0.265 300 L C 0.825 177.621 176.870 -0.124 0.000 1.143 300 L CA -0.816 53.954 54.840 -0.116 0.000 0.809 300 L CB 0.457 42.378 42.059 -0.229 0.000 1.124 300 L HN -0.015 nan 8.230 nan 0.000 0.456 301 D N 1.104 121.452 120.400 -0.088 0.000 2.629 301 D HA -0.081 4.586 4.640 0.044 0.000 0.228 301 D C 1.130 177.377 176.300 -0.089 0.000 1.127 301 D CA 0.686 54.644 54.000 -0.071 0.000 0.855 301 D CB 1.123 41.894 40.800 -0.049 0.000 1.180 301 D HN 0.442 nan 8.370 nan 0.000 0.484 302 L N 5.023 126.209 121.223 -0.062 0.000 2.010 302 L HA -0.276 4.091 4.340 0.044 0.000 0.219 302 L C 2.199 179.041 176.870 -0.047 0.000 1.077 302 L CA 2.491 57.301 54.840 -0.051 0.000 0.773 302 L CB -1.478 40.565 42.059 -0.027 0.000 0.892 302 L HN 0.658 nan 8.230 nan 0.000 0.436 303 N N -1.110 117.570 118.700 -0.033 0.000 2.550 303 N HA -0.123 4.644 4.740 0.044 0.000 0.186 303 N C 1.332 176.830 175.510 -0.019 0.000 1.110 303 N CA 1.132 54.172 53.050 -0.016 0.000 0.912 303 N CB -0.100 38.385 38.487 -0.004 0.000 0.968 303 N HN 0.700 nan 8.380 nan 0.000 0.448 304 D N 0.402 120.767 120.400 -0.058 0.000 2.216 304 D HA 0.007 4.674 4.640 0.044 0.000 0.208 304 D C 1.715 177.933 176.300 -0.137 0.000 0.960 304 D CA 0.540 54.493 54.000 -0.077 0.000 0.861 304 D CB 0.105 40.847 40.800 -0.097 0.000 0.985 304 D HN 0.257 nan 8.370 nan 0.000 0.493 305 Q N 0.144 119.812 119.800 -0.221 0.000 2.226 305 Q HA -0.064 4.302 4.340 0.044 0.000 0.204 305 Q C 2.014 178.046 176.000 0.053 0.000 0.975 305 Q CA 0.758 56.389 55.803 -0.286 0.000 0.866 305 Q CB 0.379 28.959 28.738 -0.264 0.000 0.915 305 Q HN 0.182 nan 8.270 nan 0.000 0.440 306 V N -0.370 119.562 119.914 0.031 0.000 2.649 306 V HA -0.119 4.027 4.120 0.044 0.000 0.248 306 V C 1.941 178.080 176.094 0.074 0.000 1.054 306 V CA 1.645 63.980 62.300 0.058 0.000 1.073 306 V CB -0.287 31.552 31.823 0.027 0.000 0.699 306 V HN 0.316 nan 8.190 nan 0.000 0.463 307 T N 0.793 115.399 114.554 0.088 0.000 2.851 307 T HA 0.038 4.415 4.350 0.044 0.000 0.262 307 T C 1.931 176.769 174.700 0.230 0.000 1.043 307 T CA 1.151 63.348 62.100 0.161 0.000 1.140 307 T CB -0.207 68.755 68.868 0.157 0.000 0.872 307 T HN 0.265 nan 8.240 nan 0.000 0.446 308 L N 0.636 121.970 121.223 0.184 0.000 2.042 308 L HA -0.056 4.311 4.340 0.044 0.000 0.210 308 L C 2.475 179.473 176.870 0.213 0.000 1.076 308 L CA 1.186 56.156 54.840 0.217 0.000 0.749 308 L CB -0.679 41.539 42.059 0.265 0.000 0.893 308 L HN 0.221 nan 8.230 nan 0.000 0.432 309 L N -0.335 121.012 121.223 0.208 0.000 2.141 309 L HA -0.208 4.159 4.340 0.044 0.000 0.209 309 L C 2.752 179.628 176.870 0.011 0.000 1.094 309 L CA 1.156 56.060 54.840 0.107 0.000 0.763 309 L CB -0.334 41.794 42.059 0.115 0.000 0.908 309 L HN 0.258 nan 8.230 nan 0.000 0.437 310 K N -0.352 120.048 120.400 -0.000 0.000 2.002 310 K HA -0.199 4.148 4.320 0.044 0.000 0.209 310 K C 2.023 178.500 176.600 -0.205 0.000 1.048 310 K CA 1.771 57.960 56.287 -0.164 0.000 0.930 310 K CB -0.154 32.193 32.500 -0.255 0.000 0.714 310 K HN 0.188 nan 8.250 nan 0.000 0.438 311 Y N -0.741 119.574 120.300 0.025 0.000 2.519 311 Y HA 0.073 4.693 4.550 0.116 0.000 0.287 311 Y C 2.164 178.082 175.900 0.030 0.000 1.128 311 Y CA 0.730 58.854 58.100 0.039 0.000 1.282 311 Y CB 0.075 38.559 38.460 0.040 0.000 1.027 311 Y HN 0.217 nan 8.280 nan 0.000 0.551 312 G N -0.200 108.678 108.800 0.129 0.000 2.459 312 G HA2 -0.138 3.849 3.960 0.044 0.000 0.213 312 G HA3 -0.138 3.849 3.960 0.044 0.000 0.213 312 G C 1.711 176.594 174.900 -0.029 0.000 1.155 312 G CA 0.936 46.070 45.100 0.057 0.000 0.811 312 G HN 0.302 nan 8.290 nan 0.000 0.534 313 V N -1.542 118.311 119.914 -0.101 0.000 2.324 313 V HA -0.254 3.893 4.120 0.044 0.000 0.250 313 V C 2.333 178.206 176.094 -0.367 0.000 1.060 313 V CA 1.675 63.827 62.300 -0.246 0.000 1.042 313 V CB -1.185 30.426 31.823 -0.353 0.000 0.650 313 V HN 0.370 nan 8.190 nan 0.000 0.450 314 Y N 1.352 121.509 120.300 -0.238 0.000 2.153 314 Y HA -0.085 4.426 4.550 -0.065 0.000 0.289 314 Y C 2.864 178.587 175.900 -0.296 0.000 1.127 314 Y CA 1.998 59.880 58.100 -0.364 0.000 1.131 314 Y CB -0.312 38.039 38.460 -0.182 0.000 0.995 314 Y HN 0.240 nan 8.280 nan 0.000 0.505 315 E N -0.009 120.225 120.200 0.057 0.000 2.114 315 E HA -0.317 4.060 4.350 0.044 0.000 0.199 315 E C 2.286 178.828 176.600 -0.096 0.000 1.008 315 E CA 1.213 57.620 56.400 0.011 0.000 0.810 315 E CB -0.325 29.379 29.700 0.007 0.000 0.739 315 E HN 0.517 nan 8.360 nan 0.000 0.456 316 A N 0.773 123.507 122.820 -0.144 0.000 1.930 316 A HA -0.086 4.261 4.320 0.044 0.000 0.215 316 A C 2.148 179.584 177.584 -0.246 0.000 1.176 316 A CA 0.685 52.620 52.037 -0.169 0.000 0.632 316 A CB -0.372 18.552 19.000 -0.127 0.000 0.819 316 A HN 0.105 nan 8.150 nan 0.000 0.445 317 I N -1.284 119.057 120.570 -0.381 0.000 2.163 317 I HA -0.263 3.933 4.170 0.044 0.000 0.243 317 I C 2.067 177.919 176.117 -0.442 0.000 1.085 317 I CA 1.439 62.440 61.300 -0.499 0.000 1.347 317 I CB -0.309 37.237 38.000 -0.758 0.000 1.044 317 I HN 0.324 nan 8.210 nan 0.000 0.408 318 F N 0.488 120.305 119.950 -0.222 0.000 2.325 318 F HA -0.062 4.475 4.527 0.017 0.000 0.299 318 F C 2.458 178.058 175.800 -0.333 0.000 1.090 318 F CA 0.836 58.655 58.000 -0.302 0.000 1.392 318 F CB -1.174 37.586 39.000 -0.400 0.000 1.053 318 F HN -0.006 nan 8.300 nan 0.000 0.521 319 A N -0.161 122.561 122.820 -0.162 0.000 1.898 319 A HA -0.150 4.197 4.320 0.044 0.000 0.216 319 A C 2.242 179.730 177.584 -0.160 0.000 1.181 319 A CA 1.465 53.364 52.037 -0.230 0.000 0.620 319 A CB -0.648 18.348 19.000 -0.007 0.000 0.819 319 A HN 0.323 nan 8.150 nan 0.000 0.442 320 M N -1.276 118.250 119.600 -0.123 0.000 2.349 320 M HA 0.006 4.512 4.480 0.044 0.000 0.266 320 M C 1.963 178.211 176.300 -0.087 0.000 1.076 320 M CA 0.637 55.872 55.300 -0.108 0.000 1.126 320 M CB -0.232 32.230 32.600 -0.230 0.000 1.392 320 M HN 0.389 nan 8.290 nan 0.000 0.440 321 L N 0.212 121.375 121.223 -0.101 0.000 2.189 321 L HA -0.176 4.191 4.340 0.044 0.000 0.214 321 L C 2.297 179.141 176.870 -0.044 0.000 1.097 321 L CA 1.716 56.512 54.840 -0.074 0.000 0.764 321 L CB -0.562 41.475 42.059 -0.035 0.000 0.900 321 L HN 0.176 nan 8.230 nan 0.000 0.436 322 S N -1.406 114.289 115.700 -0.008 0.000 2.402 322 S HA -0.148 4.349 4.470 0.044 0.000 0.229 322 S C 2.002 176.649 174.600 0.079 0.000 1.021 322 S CA 1.218 59.451 58.200 0.054 0.000 0.974 322 S CB -0.277 62.998 63.200 0.125 0.000 0.800 322 S HN 0.545 nan 8.310 nan 0.000 0.484 323 S N 1.310 117.054 115.700 0.074 0.000 2.402 323 S HA -0.104 4.393 4.470 0.044 0.000 0.233 323 S C 1.794 176.439 174.600 0.075 0.000 1.030 323 S CA 1.479 59.729 58.200 0.084 0.000 1.003 323 S CB -0.356 62.889 63.200 0.074 0.000 0.813 323 S HN 0.623 nan 8.310 nan 0.000 0.477 324 V N -2.051 117.892 119.914 0.047 0.000 3.376 324 V HA 0.457 4.603 4.120 0.044 0.000 0.313 324 V C 0.034 176.176 176.094 0.079 0.000 1.393 324 V CA -0.178 62.160 62.300 0.063 0.000 1.125 324 V CB -0.664 31.178 31.823 0.031 0.000 1.037 324 V HN 0.257 nan 8.190 nan 0.000 0.440 325 M N 3.010 122.649 119.600 0.066 0.000 2.436 325 M HA 0.563 5.069 4.480 0.044 0.000 0.331 325 M C -0.323 176.084 176.300 0.179 0.000 1.135 325 M CA -0.329 55.025 55.300 0.089 0.000 0.987 325 M CB 2.087 34.644 32.600 -0.071 0.000 1.687 325 M HN 0.550 nan 8.290 nan 0.000 0.445 326 N N 1.392 120.255 118.700 0.272 0.000 3.294 326 N HA 0.398 5.165 4.740 0.044 0.000 0.355 326 N C -0.031 175.663 175.510 0.306 0.000 1.497 326 N CA -0.914 52.287 53.050 0.252 0.000 0.707 326 N CB 0.298 38.916 38.487 0.219 0.000 1.732 326 N HN 0.548 nan 8.380 nan 0.000 0.640 327 K N -1.390 119.139 120.400 0.215 0.000 2.288 327 K HA -0.001 4.345 4.320 0.044 0.000 0.201 327 K C -0.276 176.383 176.600 0.098 0.000 1.048 327 K CA 1.264 57.644 56.287 0.154 0.000 0.956 327 K CB -0.094 32.463 32.500 0.095 0.000 0.746 327 K HN 0.421 nan 8.250 nan 0.000 0.461 328 D N 0.708 121.217 120.400 0.182 0.000 2.323 328 D HA 0.103 4.770 4.640 0.044 0.000 0.218 328 D C 1.072 177.477 176.300 0.174 0.000 0.973 328 D CA 1.094 55.205 54.000 0.186 0.000 0.890 328 D CB 0.839 41.800 40.800 0.268 0.000 1.011 328 D HN 0.414 nan 8.370 nan 0.000 0.499 329 G N 0.167 109.118 108.800 0.252 0.000 2.500 329 G HA2 0.525 4.511 3.960 0.044 0.000 0.299 329 G HA3 0.525 4.511 3.960 0.044 0.000 0.299 329 G C -1.566 173.295 174.900 -0.064 0.000 1.242 329 G CA -0.468 44.518 45.100 -0.190 0.000 0.859 329 G HN 0.060 nan 8.290 nan 0.000 0.481 330 M N -0.643 118.697 119.600 -0.434 0.000 2.575 330 M HA 0.713 5.220 4.480 0.044 0.000 0.284 330 M C -1.396 174.871 176.300 -0.055 0.000 1.253 330 M CA -0.911 54.329 55.300 -0.100 0.000 0.861 330 M CB 2.293 34.854 32.600 -0.064 0.000 1.733 330 M HN 0.292 nan 8.290 nan 0.000 0.462 331 L N 3.533 124.827 121.223 0.118 0.000 2.325 331 L HA 0.477 4.844 4.340 0.044 0.000 0.284 331 L C 0.040 176.947 176.870 0.062 0.000 1.089 331 L CA -0.724 54.212 54.840 0.160 0.000 0.836 331 L CB 0.655 42.812 42.059 0.163 0.000 1.184 331 L HN 0.676 nan 8.230 nan 0.000 0.444 332 V N 1.246 121.203 119.914 0.072 0.000 3.345 332 V HA 0.775 4.922 4.120 0.044 0.000 0.308 332 V C 0.785 176.892 176.094 0.022 0.000 1.168 332 V CA -0.720 61.590 62.300 0.017 0.000 1.024 332 V CB 1.372 33.216 31.823 0.035 0.000 1.211 332 V HN 0.869 nan 8.190 nan 0.000 0.461 333 A N 0.055 122.839 122.820 -0.060 0.000 2.154 333 A HA -0.208 4.139 4.320 0.044 0.000 0.274 333 A C 0.434 178.086 177.584 0.113 0.000 1.373 333 A CA 1.402 53.422 52.037 -0.028 0.000 0.751 333 A CB -2.533 16.562 19.000 0.159 0.000 1.149 333 A HN 2.157 nan 8.150 nan 0.000 0.337 334 Y N -2.943 117.384 120.300 0.046 0.000 4.753 334 Y HA -0.233 4.345 4.550 0.046 0.000 0.232 334 Y C 2.074 178.005 175.900 0.051 0.000 1.029 334 Y CA 1.890 60.012 58.100 0.037 0.000 1.996 334 Y CB -1.627 36.849 38.460 0.026 0.000 1.602 334 Y HN 2.432 nan 8.280 nan 0.000 0.621 335 G N -1.462 107.429 108.800 0.151 0.000 2.195 335 G HA2 -0.313 3.673 3.960 0.044 0.000 0.224 335 G HA3 -0.313 3.673 3.960 0.044 0.000 0.224 335 G C 0.814 175.813 174.900 0.165 0.000 0.990 335 G CA 0.246 45.433 45.100 0.145 0.000 0.639 335 G HN 0.383 nan 8.290 nan 0.000 0.514 336 N N 1.044 119.855 118.700 0.185 0.000 2.409 336 N HA 0.154 4.921 4.740 0.044 0.000 0.179 336 N C 1.395 177.042 175.510 0.229 0.000 1.032 336 N CA 1.291 54.450 53.050 0.182 0.000 0.898 336 N CB 0.113 38.700 38.487 0.167 0.000 0.971 336 N HN 0.741 nan 8.380 nan 0.000 0.441 337 G N -0.776 108.168 108.800 0.241 0.000 2.667 337 G HA2 0.607 4.593 3.960 0.044 0.000 0.310 337 G HA3 0.607 4.593 3.960 0.044 0.000 0.310 337 G C -1.570 173.530 174.900 0.333 0.000 1.259 337 G CA -0.399 44.882 45.100 0.302 0.000 1.019 337 G HN 0.084 nan 8.290 nan 0.000 0.496 338 F N 0.075 120.100 119.950 0.125 0.000 2.749 338 F HA 0.491 5.045 4.527 0.046 0.000 0.339 338 F C -1.416 174.439 175.800 0.092 0.000 1.211 338 F CA -0.960 57.098 58.000 0.096 0.000 1.099 338 F CB 1.262 40.303 39.000 0.068 0.000 1.359 338 F HN 0.446 nan 8.300 nan 0.000 0.549 339 I N 6.686 127.055 120.570 -0.336 0.000 2.378 339 I HA 0.396 4.593 4.170 0.044 0.000 0.291 339 I C -0.058 175.884 176.117 -0.292 0.000 0.992 339 I CA -0.370 60.848 61.300 -0.137 0.000 1.154 339 I CB 1.630 39.677 38.000 0.079 0.000 1.315 339 I HN 0.783 nan 8.210 nan 0.000 0.448 340 T N 3.492 118.011 114.554 -0.059 0.000 2.932 340 T HA 0.094 4.470 4.350 0.044 0.000 0.312 340 T C 1.179 175.866 174.700 -0.020 0.000 1.071 340 T CA -0.189 61.903 62.100 -0.013 0.000 1.128 340 T CB 1.074 70.031 68.868 0.148 0.000 0.984 340 T HN 0.852 nan 8.240 nan 0.000 0.549 341 R N 1.172 121.568 120.500 -0.174 0.000 2.081 341 R HA -0.118 4.248 4.340 0.044 0.000 0.235 341 R C 2.077 178.244 176.300 -0.221 0.000 1.131 341 R CA 1.391 57.223 56.100 -0.448 0.000 0.960 341 R CB -0.204 29.567 30.300 -0.883 0.000 0.856 341 R HN 0.781 nan 8.270 nan 0.000 0.436 342 E N 0.462 120.606 120.200 -0.092 0.000 2.049 342 E HA -0.246 4.131 4.350 0.044 0.000 0.198 342 E C 1.725 178.369 176.600 0.074 0.000 1.007 342 E CA 1.300 57.696 56.400 -0.007 0.000 0.809 342 E CB -0.638 29.083 29.700 0.036 0.000 0.749 342 E HN 0.327 nan 8.360 nan 0.000 0.450 343 F N 1.501 121.442 119.950 -0.016 0.000 2.120 343 F HA -0.183 4.372 4.527 0.046 0.000 0.300 343 F C 2.215 178.024 175.800 0.016 0.000 1.095 343 F CA 1.157 59.165 58.000 0.013 0.000 1.249 343 F CB -0.472 38.547 39.000 0.031 0.000 0.995 343 F HN -0.074 nan 8.300 nan 0.000 0.480 344 L N -0.067 121.059 121.223 -0.161 0.000 2.083 344 L HA -0.207 4.159 4.340 0.044 0.000 0.209 344 L C 2.525 179.314 176.870 -0.135 0.000 1.083 344 L CA 1.381 56.099 54.840 -0.204 0.000 0.752 344 L CB -0.623 41.420 42.059 -0.027 0.000 0.899 344 L HN 0.020 nan 8.230 nan 0.000 0.433 345 K N -0.210 120.135 120.400 -0.093 0.000 2.116 345 K HA -0.013 4.333 4.320 0.044 0.000 0.203 345 K C 1.536 178.109 176.600 -0.046 0.000 1.052 345 K CA 1.259 57.512 56.287 -0.056 0.000 0.952 345 K CB -0.020 32.447 32.500 -0.055 0.000 0.729 345 K HN 0.320 nan 8.250 nan 0.000 0.446 346 S N 1.478 117.153 115.700 -0.041 0.000 2.815 346 S HA 0.224 4.720 4.470 0.044 0.000 0.254 346 S C 0.313 174.873 174.600 -0.068 0.000 1.197 346 S CA -0.235 57.959 58.200 -0.011 0.000 1.216 346 S CB -0.643 62.597 63.200 0.067 0.000 0.871 346 S HN 0.055 nan 8.310 nan 0.000 0.473 347 L N 1.515 122.663 121.223 -0.125 0.000 2.322 347 L HA 0.593 4.960 4.340 0.044 0.000 0.269 347 L C 0.604 177.436 176.870 -0.062 0.000 1.012 347 L CA -1.404 53.353 54.840 -0.139 0.000 0.815 347 L CB 1.332 43.271 42.059 -0.201 0.000 1.295 347 L HN 0.300 nan 8.230 nan 0.000 0.438 348 R N 0.895 121.346 120.500 -0.082 0.000 2.679 348 R HA 0.299 4.665 4.340 0.044 0.000 0.269 348 R C -0.665 175.650 176.300 0.026 0.000 1.076 348 R CA -0.810 55.261 56.100 -0.048 0.000 1.160 348 R CB 0.373 30.621 30.300 -0.087 0.000 1.054 348 R HN 0.290 nan 8.270 nan 0.000 0.507 349 K N 1.540 121.970 120.400 0.050 0.000 2.380 349 K HA 0.046 4.392 4.320 0.044 0.000 0.267 349 K C -1.803 174.927 176.600 0.216 0.000 0.990 349 K CA -1.460 54.889 56.287 0.104 0.000 0.946 349 K CB 0.351 32.881 32.500 0.049 0.000 0.937 349 K HN 0.543 nan 8.250 nan 0.000 0.491 350 P HA 0.111 nan 4.420 nan 0.000 0.257 350 P C 0.416 177.773 177.300 0.095 0.000 1.325 350 P CA 0.107 63.263 63.100 0.093 0.000 0.850 350 P CB 0.019 31.701 31.700 -0.029 0.000 1.324 351 F N 0.322 120.247 119.950 -0.042 0.000 2.494 351 F HA -0.110 4.448 4.527 0.052 0.000 0.298 351 F C 2.219 178.020 175.800 0.002 0.000 1.106 351 F CA 0.665 58.660 58.000 -0.007 0.000 1.452 351 F CB -1.372 37.614 39.000 -0.023 0.000 1.085 351 F HN 0.186 nan 8.300 nan 0.000 0.569 352 C N -2.016 117.373 119.300 0.149 0.000 2.735 352 C HA 0.135 4.622 4.460 0.044 0.000 0.271 352 C C 1.831 176.853 174.990 0.054 0.000 1.281 352 C CA -0.255 58.805 59.018 0.070 0.000 1.719 352 C CB -0.757 27.000 27.740 0.028 0.000 2.024 352 C HN 0.263 nan 8.230 nan 0.000 0.566 353 D N 2.047 122.474 120.400 0.045 0.000 2.371 353 D HA 0.014 4.680 4.640 0.044 0.000 0.221 353 D C 2.020 178.335 176.300 0.025 0.000 0.986 353 D CA 0.613 54.627 54.000 0.023 0.000 0.899 353 D CB 0.013 40.812 40.800 -0.001 0.000 0.902 353 D HN 0.481 nan 8.370 nan 0.000 0.530 354 I N 0.693 121.292 120.570 0.047 0.000 2.086 354 I HA -0.173 4.024 4.170 0.044 0.000 0.233 354 I C 2.225 178.397 176.117 0.092 0.000 1.060 354 I CA 0.987 62.327 61.300 0.067 0.000 1.326 354 I CB -0.626 37.439 38.000 0.108 0.000 1.067 354 I HN 0.006 nan 8.210 nan 0.000 0.398 355 M N -0.016 119.663 119.600 0.131 0.000 2.388 355 M HA -0.076 4.430 4.480 0.044 0.000 0.265 355 M C 2.043 178.517 176.300 0.291 0.000 1.088 355 M CA 0.964 56.373 55.300 0.182 0.000 1.134 355 M CB -1.213 31.552 32.600 0.275 0.000 1.384 355 M HN 0.161 nan 8.290 nan 0.000 0.447 356 E N 1.257 121.599 120.200 0.237 0.000 2.048 356 E HA -0.175 4.202 4.350 0.044 0.000 0.202 356 E C -0.938 175.788 176.600 0.210 0.000 1.021 356 E CA 2.099 58.635 56.400 0.226 0.000 0.825 356 E CB -1.453 28.298 29.700 0.084 0.000 0.756 356 E HN 0.207 nan 8.360 nan 0.000 0.454 357 P HA -0.121 nan 4.420 nan 0.000 0.219 357 P C 0.672 177.997 177.300 0.040 0.000 1.146 357 P CA 1.695 64.826 63.100 0.053 0.000 0.808 357 P CB 0.045 31.736 31.700 -0.015 0.000 0.779 358 K N -1.582 118.801 120.400 -0.029 0.000 2.103 358 K HA -0.014 4.333 4.320 0.044 0.000 0.204 358 K C 1.702 178.300 176.600 -0.003 0.000 1.052 358 K CA 1.149 57.364 56.287 -0.121 0.000 0.945 358 K CB -1.024 31.305 32.500 -0.284 0.000 0.722 358 K HN 0.104 nan 8.250 nan 0.000 0.443 359 F N 1.741 121.719 119.950 0.047 0.000 2.134 359 F HA -0.196 4.360 4.527 0.048 0.000 0.299 359 F C 1.826 177.672 175.800 0.077 0.000 1.097 359 F CA 1.353 59.391 58.000 0.063 0.000 1.264 359 F CB -0.292 38.732 39.000 0.039 0.000 1.001 359 F HN 0.055 nan 8.300 nan 0.000 0.479 360 D N -0.093 120.463 120.400 0.261 0.000 2.103 360 D HA -0.258 4.409 4.640 0.044 0.000 0.190 360 D C 2.153 178.543 176.300 0.151 0.000 0.997 360 D CA 1.533 55.634 54.000 0.168 0.000 0.833 360 D CB -0.963 39.916 40.800 0.130 0.000 0.961 360 D HN 0.222 nan 8.370 nan 0.000 0.447 361 F N 1.779 121.752 119.950 0.039 0.000 2.087 361 F HA -0.286 4.280 4.527 0.065 0.000 0.299 361 F C 2.321 178.170 175.800 0.081 0.000 1.100 361 F CA 2.093 60.113 58.000 0.034 0.000 1.226 361 F CB -0.276 38.699 39.000 -0.042 0.000 0.983 361 F HN -0.051 nan 8.300 nan 0.000 0.479 362 A N 0.113 123.045 122.820 0.187 0.000 1.933 362 A HA -0.189 4.157 4.320 0.044 0.000 0.218 362 A C 2.161 179.803 177.584 0.096 0.000 1.175 362 A CA 1.834 53.956 52.037 0.142 0.000 0.628 362 A CB -0.622 18.439 19.000 0.101 0.000 0.814 362 A HN 0.420 nan 8.150 nan 0.000 0.444 363 M N 0.007 119.661 119.600 0.090 0.000 2.086 363 M HA -0.120 4.387 4.480 0.044 0.000 0.261 363 M C 1.936 178.238 176.300 0.003 0.000 1.067 363 M CA 1.653 56.995 55.300 0.069 0.000 1.116 363 M CB -1.336 31.314 32.600 0.084 0.000 1.348 363 M HN 0.399 nan 8.290 nan 0.000 0.407 364 K N -0.887 119.484 120.400 -0.050 0.000 2.032 364 K HA -0.169 4.178 4.320 0.044 0.000 0.209 364 K C 2.023 178.525 176.600 -0.162 0.000 1.048 364 K CA 1.352 57.568 56.287 -0.118 0.000 0.927 364 K CB -0.415 31.987 32.500 -0.163 0.000 0.712 364 K HN 0.097 nan 8.250 nan 0.000 0.441 365 F N 2.636 122.351 119.950 -0.392 0.000 2.102 365 F HA -0.179 4.380 4.527 0.053 0.000 0.298 365 F C 1.834 177.520 175.800 -0.190 0.000 1.105 365 F CA 1.471 59.254 58.000 -0.361 0.000 1.239 365 F CB -0.143 38.621 39.000 -0.394 0.000 0.991 365 F HN 0.047 nan 8.300 nan 0.000 0.474 366 N N 0.415 119.146 118.700 0.052 0.000 2.453 366 N HA -0.079 4.687 4.740 0.044 0.000 0.183 366 N C 1.859 177.334 175.510 -0.059 0.000 1.041 366 N CA 0.959 54.018 53.050 0.016 0.000 0.900 366 N CB -0.623 37.912 38.487 0.080 0.000 0.961 366 N HN 0.351 nan 8.380 nan 0.000 0.443 367 A N 1.054 123.824 122.820 -0.083 0.000 1.978 367 A HA -0.069 4.278 4.320 0.044 0.000 0.220 367 A C 2.179 179.677 177.584 -0.143 0.000 1.170 367 A CA 0.841 52.823 52.037 -0.092 0.000 0.636 367 A CB -0.636 18.313 19.000 -0.085 0.000 0.810 367 A HN 0.249 nan 8.150 nan 0.000 0.448 368 L N -1.084 119.987 121.223 -0.253 0.000 2.275 368 L HA -0.098 4.268 4.340 0.044 0.000 0.215 368 L C 0.313 177.028 176.870 -0.257 0.000 1.119 368 L CA 0.849 55.494 54.840 -0.324 0.000 0.790 368 L CB -0.771 40.956 42.059 -0.554 0.000 0.919 368 L HN 0.480 nan 8.230 nan 0.000 0.443 369 E N 0.574 120.671 120.200 -0.172 0.000 2.252 369 E HA -0.207 4.170 4.350 0.044 0.000 0.218 369 E C -0.190 176.393 176.600 -0.027 0.000 1.253 369 E CA -0.028 56.339 56.400 -0.056 0.000 0.705 369 E CB -1.616 28.088 29.700 0.006 0.000 1.172 369 E HN 0.422 nan 8.360 nan 0.000 0.369 370 L N 1.060 122.201 121.223 -0.137 0.000 2.466 370 L HA 0.240 4.606 4.340 0.044 0.000 0.257 370 L C 0.920 177.802 176.870 0.020 0.000 1.189 370 L CA 0.088 54.861 54.840 -0.112 0.000 0.813 370 L CB 0.372 42.290 42.059 -0.236 0.000 1.118 370 L HN 0.229 nan 8.230 nan 0.000 0.471 371 D N -1.990 118.442 120.400 0.053 0.000 2.450 371 D HA 0.164 4.831 4.640 0.044 0.000 0.238 371 D C 0.164 176.452 176.300 -0.019 0.000 1.020 371 D CA -0.649 53.375 54.000 0.040 0.000 1.010 371 D CB 0.830 41.657 40.800 0.044 0.000 1.342 371 D HN 0.300 nan 8.370 nan 0.000 0.530 372 D N -0.301 120.112 120.400 0.022 0.000 2.158 372 D HA -0.212 4.454 4.640 0.044 0.000 0.197 372 D C 1.930 178.079 176.300 -0.251 0.000 0.995 372 D CA 2.045 56.051 54.000 0.011 0.000 0.846 372 D CB -0.220 40.826 40.800 0.409 0.000 0.941 372 D HN 0.509 nan 8.370 nan 0.000 0.456 373 S N 0.983 116.388 115.700 -0.492 0.000 2.368 373 S HA -0.168 4.329 4.470 0.044 0.000 0.225 373 S C 1.525 175.875 174.600 -0.417 0.000 1.030 373 S CA 1.129 58.846 58.200 -0.807 0.000 0.999 373 S CB -0.179 62.570 63.200 -0.751 0.000 0.844 373 S HN 0.102 nan 8.310 nan 0.000 0.459 374 D N 2.017 122.324 120.400 -0.155 0.000 2.117 374 D HA 0.009 4.676 4.640 0.044 0.000 0.198 374 D C 2.059 178.324 176.300 -0.058 0.000 0.982 374 D CA 1.237 55.211 54.000 -0.043 0.000 0.828 374 D CB -0.409 40.399 40.800 0.013 0.000 0.967 374 D HN 0.481 nan 8.370 nan 0.000 0.464 375 I N 1.686 122.176 120.570 -0.133 0.000 2.394 375 I HA -0.230 3.966 4.170 0.044 0.000 0.251 375 I C 2.542 178.494 176.117 -0.274 0.000 1.136 375 I CA 0.740 61.977 61.300 -0.105 0.000 1.425 375 I CB -0.323 37.598 38.000 -0.132 0.000 1.079 375 I HN -0.031 nan 8.210 nan 0.000 0.425 376 S N 2.297 117.667 115.700 -0.549 0.000 2.359 376 S HA -0.220 4.277 4.470 0.044 0.000 0.222 376 S C 1.974 176.624 174.600 0.083 0.000 1.038 376 S CA 1.337 59.358 58.200 -0.297 0.000 1.051 376 S CB -1.166 62.026 63.200 -0.014 0.000 0.944 376 S HN 0.410 nan 8.310 nan 0.000 0.433 377 L N -0.160 121.088 121.223 0.041 0.000 2.046 377 L HA 0.015 4.381 4.340 0.044 0.000 0.208 377 L C 2.557 179.533 176.870 0.176 0.000 1.077 377 L CA 1.578 56.475 54.840 0.096 0.000 0.747 377 L CB -0.838 41.225 42.059 0.008 0.000 0.896 377 L HN 0.214 nan 8.230 nan 0.000 0.432 378 F N 0.850 120.827 119.950 0.045 0.000 2.069 378 F HA -0.216 4.343 4.527 0.054 0.000 0.298 378 F C 2.346 178.217 175.800 0.118 0.000 1.113 378 F CA 1.639 59.701 58.000 0.102 0.000 1.214 378 F CB -0.461 38.611 39.000 0.120 0.000 0.978 378 F HN -0.265 nan 8.300 nan 0.000 0.474 379 V N 0.531 120.472 119.914 0.045 0.000 2.332 379 V HA -0.330 3.817 4.120 0.044 0.000 0.248 379 V C 2.734 178.884 176.094 0.092 0.000 1.055 379 V CA 1.876 64.158 62.300 -0.031 0.000 1.038 379 V CB -1.535 30.282 31.823 -0.010 0.000 0.651 379 V HN 0.515 nan 8.190 nan 0.000 0.450 380 A N -0.259 122.701 122.820 0.233 0.000 1.972 380 A HA -0.079 4.267 4.320 0.044 0.000 0.219 380 A C 2.359 179.981 177.584 0.062 0.000 1.169 380 A CA 1.874 54.021 52.037 0.183 0.000 0.635 380 A CB -0.612 18.482 19.000 0.157 0.000 0.810 380 A HN 0.587 nan 8.150 nan 0.000 0.446 381 A N -0.448 122.388 122.820 0.026 0.000 2.014 381 A HA 0.054 4.400 4.320 0.044 0.000 0.218 381 A C 2.033 179.590 177.584 -0.045 0.000 1.163 381 A CA 1.233 53.276 52.037 0.010 0.000 0.652 381 A CB -0.458 18.574 19.000 0.053 0.000 0.808 381 A HN 0.502 nan 8.150 nan 0.000 0.449 382 I N -0.468 120.022 120.570 -0.133 0.000 2.235 382 I HA -0.190 4.006 4.170 0.044 0.000 0.241 382 I C 2.235 178.339 176.117 -0.021 0.000 1.085 382 I CA 1.098 62.318 61.300 -0.133 0.000 1.378 382 I CB -0.272 37.586 38.000 -0.238 0.000 1.076 382 I HN 0.275 nan 8.210 nan 0.000 0.415 383 I N 0.402 120.981 120.570 0.015 0.000 2.127 383 I HA -0.284 3.913 4.170 0.044 0.000 0.241 383 I C 1.173 177.358 176.117 0.114 0.000 1.075 383 I CA 0.907 62.247 61.300 0.066 0.000 1.334 383 I CB -0.454 37.565 38.000 0.032 0.000 1.040 383 I HN 0.275 nan 8.210 nan 0.000 0.405 384 C N 1.929 121.287 119.300 0.095 0.000 3.025 384 C HA 0.262 4.749 4.460 0.044 0.000 0.547 384 C C 0.612 175.636 174.990 0.057 0.000 1.058 384 C CA -1.146 57.936 59.018 0.105 0.000 1.164 384 C CB -1.862 25.929 27.740 0.085 0.000 1.405 384 C HN 0.498 nan 8.230 nan 0.000 0.610 385 C N 1.006 120.339 119.300 0.056 0.000 2.408 385 C HA 0.685 5.172 4.460 0.044 0.000 0.321 385 C C 1.505 176.503 174.990 0.014 0.000 1.245 385 C CA -0.100 58.936 59.018 0.031 0.000 1.523 385 C CB 0.360 28.118 27.740 0.029 0.000 2.178 385 C HN 0.881 nan 8.230 nan 0.000 0.488 386 G N 2.841 111.643 108.800 0.002 0.000 2.985 386 G HA2 0.041 4.028 3.960 0.044 0.000 0.209 386 G HA3 0.041 4.028 3.960 0.044 0.000 0.209 386 G C 0.719 175.605 174.900 -0.024 0.000 1.165 386 G CA 0.364 45.458 45.100 -0.010 0.000 0.776 386 G HN 0.795 nan 8.290 nan 0.000 0.541 387 D N 0.644 121.026 120.400 -0.030 0.000 2.162 387 D HA 0.004 4.671 4.640 0.044 0.000 0.203 387 D C 1.124 177.357 176.300 -0.111 0.000 0.967 387 D CA 0.195 54.163 54.000 -0.054 0.000 0.840 387 D CB 0.075 40.849 40.800 -0.043 0.000 0.972 387 D HN -0.051 nan 8.370 nan 0.000 0.482 388 R N 2.460 122.880 120.500 -0.133 0.000 2.526 388 R HA 0.001 4.367 4.340 0.044 0.000 0.319 388 R C -2.194 173.940 176.300 -0.277 0.000 0.888 388 R CA -0.756 55.177 56.100 -0.278 0.000 1.127 388 R CB -1.419 28.809 30.300 -0.120 0.000 0.888 388 R HN 0.211 nan 8.270 nan 0.000 0.410 389 P HA -0.064 nan 4.420 nan 0.000 0.267 389 P C 0.741 177.980 177.300 -0.101 0.000 1.195 389 P CA 0.647 63.613 63.100 -0.223 0.000 0.773 389 P CB 0.431 31.987 31.700 -0.241 0.000 0.837 390 G N 0.866 109.644 108.800 -0.037 0.000 2.155 390 G HA2 -0.253 3.734 3.960 0.044 0.000 0.257 390 G HA3 -0.253 3.734 3.960 0.044 0.000 0.257 390 G C 0.131 175.037 174.900 0.010 0.000 0.983 390 G CA -0.119 44.985 45.100 0.007 0.000 0.676 390 G HN 0.466 nan 8.290 nan 0.000 0.528 391 L N -0.389 120.830 121.223 -0.007 0.000 2.467 391 L HA 0.295 4.661 4.340 0.044 0.000 0.270 391 L C 2.026 178.894 176.870 -0.002 0.000 1.205 391 L CA -0.371 54.468 54.840 -0.003 0.000 0.828 391 L CB 0.559 42.611 42.059 -0.011 0.000 1.101 391 L HN 0.082 nan 8.230 nan 0.000 0.479 392 L N 1.225 122.447 121.223 -0.002 0.000 2.265 392 L HA 0.068 4.434 4.340 0.044 0.000 0.195 392 L C 1.088 177.959 176.870 0.002 0.000 1.083 392 L CA 0.481 55.320 54.840 -0.002 0.000 0.798 392 L CB -0.135 41.920 42.059 -0.006 0.000 0.989 392 L HN 0.621 nan 8.230 nan 0.000 0.472 393 N N 0.571 119.276 118.700 0.008 0.000 3.298 393 N HA 0.067 4.834 4.740 0.044 0.000 0.292 393 N C 0.856 176.389 175.510 0.039 0.000 1.271 393 N CA 0.014 53.081 53.050 0.029 0.000 1.184 393 N CB 0.658 39.175 38.487 0.049 0.000 1.452 393 N HN -0.085 nan 8.380 nan 0.000 0.534 394 V N 0.812 120.737 119.914 0.020 0.000 2.380 394 V HA -0.205 3.941 4.120 0.044 0.000 0.251 394 V C 2.214 178.320 176.094 0.020 0.000 1.063 394 V CA 2.341 64.648 62.300 0.011 0.000 1.055 394 V CB -0.692 31.132 31.823 0.003 0.000 0.657 394 V HN 0.629 nan 8.190 nan 0.000 0.455 395 G N -1.923 106.900 108.800 0.038 0.000 2.422 395 G HA2 -0.262 3.724 3.960 0.044 0.000 0.218 395 G HA3 -0.262 3.724 3.960 0.044 0.000 0.218 395 G C 1.558 176.503 174.900 0.075 0.000 1.140 395 G CA 0.900 46.028 45.100 0.046 0.000 0.775 395 G HN 0.643 nan 8.290 nan 0.000 0.545 396 H N 0.071 119.134 119.070 -0.011 0.000 2.431 396 H HA 0.153 4.736 4.556 0.045 0.000 0.295 396 H C 2.545 177.868 175.328 -0.007 0.000 1.038 396 H CA 0.352 56.393 56.048 -0.011 0.000 1.360 396 H CB 0.216 29.966 29.762 -0.020 0.000 1.433 396 H HN 0.303 nan 8.280 nan 0.000 0.536 397 I N 1.368 121.853 120.570 -0.143 0.000 2.208 397 I HA -0.268 3.928 4.170 0.044 0.000 0.245 397 I C 2.398 178.446 176.117 -0.115 0.000 1.097 397 I CA 1.483 62.686 61.300 -0.162 0.000 1.363 397 I CB -0.175 37.788 38.000 -0.062 0.000 1.051 397 I HN 0.339 nan 8.210 nan 0.000 0.413 398 E N 0.605 120.769 120.200 -0.059 0.000 2.047 398 E HA -0.227 4.150 4.350 0.044 0.000 0.191 398 E C 2.189 178.769 176.600 -0.033 0.000 0.987 398 E CA 1.114 57.498 56.400 -0.027 0.000 0.799 398 E CB -0.001 29.697 29.700 -0.003 0.000 0.752 398 E HN 0.401 nan 8.360 nan 0.000 0.449 399 K N 0.229 120.603 120.400 -0.044 0.000 2.097 399 K HA -0.102 4.245 4.320 0.044 0.000 0.206 399 K C 2.122 178.681 176.600 -0.069 0.000 1.049 399 K CA 1.032 57.300 56.287 -0.030 0.000 0.933 399 K CB -0.077 32.437 32.500 0.023 0.000 0.717 399 K HN 0.154 nan 8.250 nan 0.000 0.442 400 M N 0.754 120.250 119.600 -0.173 0.000 2.254 400 M HA -0.188 4.318 4.480 0.044 0.000 0.265 400 M C 2.332 178.595 176.300 -0.063 0.000 1.066 400 M CA 1.388 56.588 55.300 -0.167 0.000 1.123 400 M CB 0.116 32.516 32.600 -0.334 0.000 1.388 400 M HN 0.184 nan 8.290 nan 0.000 0.425 401 Q N 0.420 120.194 119.800 -0.042 0.000 1.994 401 Q HA -0.244 4.122 4.340 0.044 0.000 0.198 401 Q C 1.806 177.829 176.000 0.039 0.000 0.976 401 Q CA 1.828 57.638 55.803 0.011 0.000 0.828 401 Q CB -0.305 28.444 28.738 0.018 0.000 0.894 401 Q HN 0.590 nan 8.270 nan 0.000 0.432 402 E N -0.696 119.523 120.200 0.033 0.000 2.273 402 E HA -0.191 4.185 4.350 0.044 0.000 0.198 402 E C 1.574 178.206 176.600 0.054 0.000 1.002 402 E CA 1.215 57.646 56.400 0.052 0.000 0.828 402 E CB -0.207 29.512 29.700 0.031 0.000 0.747 402 E HN 0.518 nan 8.360 nan 0.000 0.491 403 G N 0.863 109.683 108.800 0.033 0.000 2.411 403 G HA2 -0.118 3.868 3.960 0.044 0.000 0.213 403 G HA3 -0.118 3.868 3.960 0.044 0.000 0.213 403 G C 1.558 176.501 174.900 0.071 0.000 1.166 403 G CA 0.444 45.570 45.100 0.044 0.000 0.802 403 G HN 0.232 nan 8.290 nan 0.000 0.533 404 I N 0.405 121.009 120.570 0.055 0.000 2.353 404 I HA -0.082 4.115 4.170 0.044 0.000 0.248 404 I C 2.724 178.879 176.117 0.064 0.000 1.119 404 I CA 0.193 61.527 61.300 0.056 0.000 1.417 404 I CB -0.045 37.986 38.000 0.051 0.000 1.078 404 I HN -0.015 nan 8.210 nan 0.000 0.421 405 V N 0.580 120.547 119.914 0.088 0.000 2.324 405 V HA -0.379 3.767 4.120 0.044 0.000 0.250 405 V C 2.507 178.567 176.094 -0.057 0.000 1.060 405 V CA 2.445 64.801 62.300 0.094 0.000 1.042 405 V CB -0.815 31.122 31.823 0.189 0.000 0.650 405 V HN 0.501 nan 8.190 nan 0.000 0.450 406 H N -0.642 118.377 119.070 -0.085 0.000 2.326 406 H HA -0.133 4.449 4.556 0.043 0.000 0.301 406 H C 2.218 177.467 175.328 -0.130 0.000 1.081 406 H CA 2.180 58.156 56.048 -0.120 0.000 1.334 406 H CB -0.240 29.489 29.762 -0.054 0.000 1.385 406 H HN 0.182 nan 8.280 nan 0.000 0.504 407 V N 0.105 119.990 119.914 -0.049 0.000 2.427 407 V HA -0.148 3.998 4.120 0.044 0.000 0.248 407 V C 2.389 178.426 176.094 -0.095 0.000 1.051 407 V CA 1.800 64.057 62.300 -0.072 0.000 1.048 407 V CB -0.666 31.161 31.823 0.006 0.000 0.666 407 V HN 0.486 nan 8.190 nan 0.000 0.456 408 L N 0.975 122.143 121.223 -0.093 0.000 2.012 408 L HA -0.174 4.192 4.340 0.044 0.000 0.210 408 L C 2.613 179.354 176.870 -0.215 0.000 1.073 408 L CA 2.806 57.604 54.840 -0.070 0.000 0.748 408 L CB -0.965 41.115 42.059 0.036 0.000 0.891 408 L HN 0.411 nan 8.230 nan 0.000 0.431 409 R N -0.604 119.557 120.500 -0.565 0.000 2.080 409 R HA -0.167 4.199 4.340 0.044 0.000 0.236 409 R C 2.268 178.351 176.300 -0.363 0.000 1.137 409 R CA 2.279 57.923 56.100 -0.761 0.000 0.943 409 R CB -0.457 29.231 30.300 -1.019 0.000 0.846 409 R HN 0.499 nan 8.270 nan 0.000 0.431 410 L N -0.990 120.032 121.223 -0.336 0.000 2.156 410 L HA -0.112 4.255 4.340 0.044 0.000 0.208 410 L C 2.478 179.276 176.870 -0.120 0.000 1.095 410 L CA 1.312 56.014 54.840 -0.231 0.000 0.770 410 L CB -0.533 41.370 42.059 -0.260 0.000 0.914 410 L HN 0.364 nan 8.230 nan 0.000 0.439 411 H N 0.540 119.518 119.070 -0.153 0.000 2.326 411 H HA -0.115 4.468 4.556 0.045 0.000 0.301 411 H C 2.160 177.451 175.328 -0.061 0.000 1.081 411 H CA 1.602 57.593 56.048 -0.095 0.000 1.334 411 H CB 0.031 29.745 29.762 -0.079 0.000 1.385 411 H HN 0.140 nan 8.280 nan 0.000 0.504 412 L N 0.041 121.263 121.223 -0.002 0.000 2.191 412 L HA -0.166 4.201 4.340 0.044 0.000 0.212 412 L C 2.315 179.165 176.870 -0.034 0.000 1.103 412 L CA 1.203 56.051 54.840 0.013 0.000 0.769 412 L CB -0.304 41.769 42.059 0.023 0.000 0.908 412 L HN 0.439 nan 8.230 nan 0.000 0.438 413 Q N -1.043 118.700 119.800 -0.095 0.000 2.245 413 Q HA -0.070 4.296 4.340 0.044 0.000 0.201 413 Q C 2.352 178.275 176.000 -0.129 0.000 0.955 413 Q CA 1.200 56.938 55.803 -0.108 0.000 0.870 413 Q CB 0.123 28.788 28.738 -0.123 0.000 0.945 413 Q HN 0.417 nan 8.270 nan 0.000 0.461 414 S N 0.966 116.561 115.700 -0.176 0.000 2.377 414 S HA -0.070 4.426 4.470 0.044 0.000 0.223 414 S C 1.601 176.058 174.600 -0.239 0.000 1.030 414 S CA 1.006 59.085 58.200 -0.200 0.000 0.970 414 S CB -0.093 62.968 63.200 -0.232 0.000 0.830 414 S HN 0.308 nan 8.310 nan 0.000 0.473 415 N N 0.771 119.289 118.700 -0.304 0.000 2.368 415 N HA -0.017 4.749 4.740 0.044 0.000 0.176 415 N C 0.017 175.259 175.510 -0.447 0.000 1.021 415 N CA 0.791 53.626 53.050 -0.358 0.000 0.888 415 N CB 0.132 38.400 38.487 -0.366 0.000 0.995 415 N HN 0.415 nan 8.380 nan 0.000 0.437 416 H N -0.933 118.043 119.070 -0.158 0.000 2.386 416 H HA 0.270 4.853 4.556 0.046 0.000 0.232 416 H C -1.880 173.379 175.328 -0.115 0.000 1.416 416 H CA -1.311 54.666 56.048 -0.119 0.000 1.285 416 H CB 1.531 31.229 29.762 -0.106 0.000 1.625 416 H HN 0.213 nan 8.280 nan 0.000 0.521 417 P HA -0.138 nan 4.420 nan 0.000 0.220 417 P C 1.223 178.489 177.300 -0.057 0.000 1.148 417 P CA 0.989 64.046 63.100 -0.072 0.000 0.803 417 P CB 0.308 31.958 31.700 -0.084 0.000 0.782 418 D N -1.097 119.282 120.400 -0.035 0.000 2.350 418 D HA -0.105 4.562 4.640 0.044 0.000 0.216 418 D C 0.192 176.490 176.300 -0.003 0.000 0.968 418 D CA 1.003 54.992 54.000 -0.018 0.000 0.894 418 D CB -0.527 40.265 40.800 -0.013 0.000 0.909 418 D HN 0.197 nan 8.370 nan 0.000 0.520 419 D N -0.366 120.032 120.400 -0.003 0.000 2.336 419 D HA 0.100 4.767 4.640 0.044 0.000 0.248 419 D C 0.128 176.377 176.300 -0.085 0.000 1.326 419 D CA -0.674 53.320 54.000 -0.009 0.000 0.973 419 D CB 0.744 41.554 40.800 0.017 0.000 1.255 419 D HN -0.116 nan 8.370 nan 0.000 0.558 420 I N 2.549 122.968 120.570 -0.251 0.000 3.111 420 I HA 0.196 4.393 4.170 0.044 0.000 0.272 420 I C 0.310 176.102 176.117 -0.542 0.000 1.268 420 I CA 0.956 61.989 61.300 -0.444 0.000 1.467 420 I CB -0.245 37.410 38.000 -0.575 0.000 1.087 420 I HN 0.312 nan 8.210 nan 0.000 0.467 421 F N -1.077 118.879 119.950 0.009 0.000 2.641 421 F HA 0.170 4.723 4.527 0.043 0.000 0.302 421 F C 1.718 177.507 175.800 -0.019 0.000 1.098 421 F CA -0.309 57.694 58.000 0.006 0.000 1.318 421 F CB -0.137 38.856 39.000 -0.012 0.000 1.035 421 F HN 0.061 nan 8.300 nan 0.000 0.551 422 L N 0.261 121.521 121.223 0.060 0.000 2.013 422 L HA -0.241 4.126 4.340 0.044 0.000 0.212 422 L C 2.305 179.182 176.870 0.011 0.000 1.073 422 L CA 1.881 56.704 54.840 -0.030 0.000 0.753 422 L CB -0.971 41.009 42.059 -0.133 0.000 0.890 422 L HN 0.242 nan 8.230 nan 0.000 0.432 423 F N 1.167 121.086 119.950 -0.051 0.000 2.069 423 F HA -0.098 4.455 4.527 0.043 0.000 0.298 423 F C -0.517 175.304 175.800 0.034 0.000 1.113 423 F CA 1.425 59.418 58.000 -0.011 0.000 1.214 423 F CB -2.029 36.974 39.000 0.005 0.000 0.978 423 F HN 0.157 nan 8.300 nan 0.000 0.474 424 P HA -0.225 nan 4.420 nan 0.000 0.216 424 P C 1.376 178.567 177.300 -0.181 0.000 1.154 424 P CA 2.398 65.359 63.100 -0.231 0.000 0.865 424 P CB -0.166 31.541 31.700 0.012 0.000 0.789 425 K N -1.000 119.337 120.400 -0.104 0.000 2.211 425 K HA -0.022 4.325 4.320 0.044 0.000 0.203 425 K C 2.005 178.535 176.600 -0.117 0.000 1.050 425 K CA 0.799 57.025 56.287 -0.103 0.000 0.945 425 K CB -0.459 31.978 32.500 -0.105 0.000 0.732 425 K HN 0.165 nan 8.250 nan 0.000 0.451 426 L N 0.613 121.751 121.223 -0.141 0.000 2.179 426 L HA -0.100 4.267 4.340 0.044 0.000 0.208 426 L C 2.005 178.942 176.870 0.112 0.000 1.096 426 L CA 0.659 55.452 54.840 -0.079 0.000 0.779 426 L CB -0.189 41.808 42.059 -0.104 0.000 0.922 426 L HN 0.187 nan 8.230 nan 0.000 0.443 427 L N -0.668 120.511 121.223 -0.073 0.000 2.191 427 L HA -0.217 4.149 4.340 0.044 0.000 0.212 427 L C 2.587 179.479 176.870 0.036 0.000 1.103 427 L CA 1.157 55.969 54.840 -0.046 0.000 0.769 427 L CB -0.452 41.455 42.059 -0.253 0.000 0.908 427 L HN 0.400 nan 8.230 nan 0.000 0.438 428 Q N -0.325 119.487 119.800 0.020 0.000 2.083 428 Q HA -0.135 4.231 4.340 0.044 0.000 0.198 428 Q C 2.123 178.214 176.000 0.152 0.000 0.969 428 Q CA 0.800 56.637 55.803 0.057 0.000 0.838 428 Q CB -0.049 28.698 28.738 0.016 0.000 0.900 428 Q HN 0.323 nan 8.270 nan 0.000 0.436 429 K N 0.892 121.418 120.400 0.210 0.000 2.097 429 K HA -0.094 4.253 4.320 0.044 0.000 0.206 429 K C 1.926 178.846 176.600 0.534 0.000 1.049 429 K CA 0.982 57.523 56.287 0.424 0.000 0.933 429 K CB -0.280 32.512 32.500 0.488 0.000 0.717 429 K HN 0.261 nan 8.250 nan 0.000 0.442 430 M N 0.474 120.350 119.600 0.459 0.000 2.108 430 M HA -0.211 4.296 4.480 0.044 0.000 0.261 430 M C 2.087 178.504 176.300 0.194 0.000 1.066 430 M CA 1.791 57.284 55.300 0.322 0.000 1.107 430 M CB -0.127 32.618 32.600 0.241 0.000 1.356 430 M HN 0.170 nan 8.290 nan 0.000 0.406 431 A N 0.365 123.285 122.820 0.167 0.000 1.845 431 A HA -0.206 4.141 4.320 0.044 0.000 0.215 431 A C 1.650 179.315 177.584 0.136 0.000 1.195 431 A CA 2.085 54.193 52.037 0.118 0.000 0.616 431 A CB -1.065 17.988 19.000 0.088 0.000 0.832 431 A HN 0.545 nan 8.150 nan 0.000 0.443 432 D N -0.019 120.502 120.400 0.202 0.000 2.228 432 D HA -0.135 4.531 4.640 0.044 0.000 0.203 432 D C 1.825 178.212 176.300 0.145 0.000 0.988 432 D CA 0.912 55.050 54.000 0.230 0.000 0.864 432 D CB -0.319 40.714 40.800 0.388 0.000 0.928 432 D HN 0.460 nan 8.370 nan 0.000 0.469 433 L N 0.029 121.314 121.223 0.104 0.000 2.072 433 L HA -0.067 4.299 4.340 0.044 0.000 0.205 433 L C 2.645 179.497 176.870 -0.030 0.000 1.079 433 L CA 0.717 55.489 54.840 -0.113 0.000 0.752 433 L CB -0.118 41.892 42.059 -0.082 0.000 0.906 433 L HN -0.091 nan 8.230 nan 0.000 0.436 434 R N -0.687 119.835 120.500 0.037 0.000 2.081 434 R HA -0.223 4.143 4.340 0.044 0.000 0.235 434 R C 2.552 178.878 176.300 0.043 0.000 1.131 434 R CA 1.844 57.975 56.100 0.052 0.000 0.960 434 R CB -0.219 30.116 30.300 0.059 0.000 0.856 434 R HN 0.238 nan 8.270 nan 0.000 0.436 435 Q N 0.498 120.318 119.800 0.033 0.000 2.050 435 Q HA -0.143 4.224 4.340 0.044 0.000 0.202 435 Q C 2.115 178.110 176.000 -0.007 0.000 0.980 435 Q CA 1.679 57.496 55.803 0.023 0.000 0.840 435 Q CB -0.734 28.023 28.738 0.033 0.000 0.898 435 Q HN 0.523 nan 8.270 nan 0.000 0.424 436 L N 0.207 121.401 121.223 -0.049 0.000 2.043 436 L HA -0.122 4.245 4.340 0.044 0.000 0.212 436 L C 2.551 179.344 176.870 -0.128 0.000 1.075 436 L CA 2.112 56.866 54.840 -0.144 0.000 0.752 436 L CB -0.606 41.268 42.059 -0.309 0.000 0.891 436 L HN 0.330 nan 8.230 nan 0.000 0.432 437 V N -1.255 118.642 119.914 -0.027 0.000 2.323 437 V HA -0.270 3.876 4.120 0.044 0.000 0.244 437 V C 2.406 178.555 176.094 0.092 0.000 1.041 437 V CA 2.065 64.421 62.300 0.092 0.000 1.025 437 V CB -0.877 31.046 31.823 0.165 0.000 0.656 437 V HN 0.540 nan 8.190 nan 0.000 0.451 438 T N -0.038 114.555 114.554 0.064 0.000 2.607 438 T HA -0.313 4.063 4.350 0.044 0.000 0.267 438 T C 1.859 176.565 174.700 0.010 0.000 1.049 438 T CA 1.977 64.106 62.100 0.048 0.000 1.162 438 T CB -0.437 68.455 68.868 0.040 0.000 0.863 438 T HN 0.671 nan 8.240 nan 0.000 0.424 439 E N 0.553 120.750 120.200 -0.005 0.000 2.114 439 E HA -0.339 4.038 4.350 0.044 0.000 0.199 439 E C 2.100 178.672 176.600 -0.047 0.000 1.008 439 E CA 1.962 58.344 56.400 -0.031 0.000 0.810 439 E CB -0.277 29.401 29.700 -0.037 0.000 0.739 439 E HN 0.697 nan 8.360 nan 0.000 0.456 440 H N -0.235 118.757 119.070 -0.130 0.000 2.395 440 H HA 0.088 4.658 4.556 0.024 0.000 0.299 440 H C 1.923 177.151 175.328 -0.165 0.000 1.070 440 H CA 1.881 57.837 56.048 -0.153 0.000 1.356 440 H CB -0.246 29.417 29.762 -0.165 0.000 1.401 440 H HN 0.279 nan 8.280 nan 0.000 0.524 441 A N 0.375 123.138 122.820 -0.095 0.000 1.917 441 A HA -0.287 4.059 4.320 0.044 0.000 0.219 441 A C 2.222 179.610 177.584 -0.327 0.000 1.182 441 A CA 2.166 54.065 52.037 -0.229 0.000 0.633 441 A CB -0.516 18.472 19.000 -0.019 0.000 0.819 441 A HN 0.674 nan 8.150 nan 0.000 0.448 442 Q N -0.943 118.730 119.800 -0.212 0.000 2.089 442 Q HA 0.120 4.486 4.340 0.044 0.000 0.195 442 Q C 2.063 177.934 176.000 -0.215 0.000 0.963 442 Q CA 0.928 56.622 55.803 -0.182 0.000 0.834 442 Q CB -0.230 28.443 28.738 -0.109 0.000 0.906 442 Q HN 0.616 nan 8.270 nan 0.000 0.452 443 L N 0.197 121.280 121.223 -0.232 0.000 2.189 443 L HA -0.211 4.156 4.340 0.044 0.000 0.214 443 L C 2.248 178.943 176.870 -0.292 0.000 1.097 443 L CA 0.722 55.418 54.840 -0.240 0.000 0.764 443 L CB -0.239 41.683 42.059 -0.229 0.000 0.900 443 L HN 0.111 nan 8.230 nan 0.000 0.436 444 V N -1.191 118.477 119.914 -0.410 0.000 2.346 444 V HA -0.211 3.935 4.120 0.044 0.000 0.244 444 V C 2.447 178.372 176.094 -0.281 0.000 1.037 444 V CA 1.297 63.374 62.300 -0.373 0.000 1.029 444 V CB -0.157 31.288 31.823 -0.630 0.000 0.663 444 V HN 0.437 nan 8.190 nan 0.000 0.454 445 Q N -0.324 119.289 119.800 -0.312 0.000 2.014 445 Q HA -0.229 4.137 4.340 0.044 0.000 0.207 445 Q C 2.231 178.138 176.000 -0.154 0.000 0.993 445 Q CA 2.312 57.989 55.803 -0.211 0.000 0.850 445 Q CB -0.545 28.087 28.738 -0.178 0.000 0.916 445 Q HN 0.569 nan 8.270 nan 0.000 0.417 446 I N 0.792 121.269 120.570 -0.156 0.000 2.113 446 I HA -0.335 3.861 4.170 0.044 0.000 0.242 446 I C 2.399 178.422 176.117 -0.157 0.000 1.064 446 I CA 1.280 62.500 61.300 -0.134 0.000 1.320 446 I CB -0.348 37.576 38.000 -0.127 0.000 1.028 446 I HN 0.194 nan 8.210 nan 0.000 0.406 447 I N 0.020 120.457 120.570 -0.223 0.000 2.335 447 I HA -0.295 3.902 4.170 0.044 0.000 0.251 447 I C 2.559 178.519 176.117 -0.262 0.000 1.129 447 I CA 1.224 62.320 61.300 -0.341 0.000 1.402 447 I CB -0.520 37.105 38.000 -0.625 0.000 1.069 447 I HN 0.284 nan 8.210 nan 0.000 0.424 448 K N 1.318 121.628 120.400 -0.149 0.000 2.062 448 K HA -0.115 4.232 4.320 0.044 0.000 0.205 448 K C 1.837 178.400 176.600 -0.061 0.000 1.051 448 K CA 1.208 57.453 56.287 -0.070 0.000 0.941 448 K CB 0.039 32.528 32.500 -0.019 0.000 0.719 448 K HN 0.269 nan 8.250 nan 0.000 0.440 449 K N 0.255 120.613 120.400 -0.070 0.000 2.426 449 K HA -0.025 4.321 4.320 0.044 0.000 0.193 449 K C 1.653 178.225 176.600 -0.047 0.000 1.028 449 K CA 0.919 57.176 56.287 -0.050 0.000 1.047 449 K CB 0.492 32.963 32.500 -0.048 0.000 0.821 449 K HN 0.354 nan 8.250 nan 0.000 0.513 450 T N -1.854 112.663 114.554 -0.062 0.000 3.571 450 T HA 0.064 4.440 4.350 0.044 0.000 0.217 450 T C 0.377 175.055 174.700 -0.037 0.000 0.925 450 T CA -0.491 61.582 62.100 -0.045 0.000 1.376 450 T CB -0.214 68.627 68.868 -0.044 0.000 1.375 450 T HN -0.165 nan 8.240 nan 0.000 0.404 451 E N 2.503 122.678 120.200 -0.042 0.000 2.868 451 E HA 0.066 4.442 4.350 0.044 0.000 0.246 451 E C 0.964 177.557 176.600 -0.012 0.000 0.962 451 E CA 0.109 56.509 56.400 -0.000 0.000 0.955 451 E CB 0.594 30.337 29.700 0.071 0.000 0.903 451 E HN 0.500 nan 8.360 nan 0.000 0.524 452 S N 2.228 117.927 115.700 -0.002 0.000 2.423 452 S HA -0.136 4.361 4.470 0.044 0.000 0.231 452 S C 1.097 175.700 174.600 0.006 0.000 1.014 452 S CA 0.785 58.983 58.200 -0.002 0.000 0.965 452 S CB 0.147 63.345 63.200 -0.005 0.000 0.785 452 S HN 0.414 nan 8.310 nan 0.000 0.495 453 D N 0.989 121.395 120.400 0.011 0.000 2.388 453 D HA 0.335 5.002 4.640 0.044 0.000 0.221 453 D C -0.043 176.289 176.300 0.053 0.000 1.133 453 D CA -0.189 53.827 54.000 0.027 0.000 0.831 453 D CB 0.173 40.983 40.800 0.017 0.000 0.962 453 D HN 0.252 nan 8.370 nan 0.000 0.502 454 A N 0.495 123.327 122.820 0.019 0.000 2.310 454 A HA 0.639 4.986 4.320 0.044 0.000 0.300 454 A C 0.121 177.782 177.584 0.128 0.000 1.269 454 A CA -0.359 51.672 52.037 -0.010 0.000 0.909 454 A CB 0.361 19.207 19.000 -0.256 0.000 1.144 454 A HN 0.199 nan 8.150 nan 0.000 0.540 455 A N 3.284 126.270 122.820 0.277 0.000 2.277 455 A HA 0.571 4.918 4.320 0.044 0.000 0.318 455 A C -0.633 177.137 177.584 0.311 0.000 1.339 455 A CA -0.435 51.753 52.037 0.252 0.000 0.875 455 A CB 0.175 19.311 19.000 0.227 0.000 1.158 455 A HN 0.892 nan 8.150 nan 0.000 0.514 456 L N 4.037 125.405 121.223 0.242 0.000 2.268 456 L HA 0.215 4.582 4.340 0.044 0.000 0.289 456 L C 0.631 177.626 176.870 0.209 0.000 1.064 456 L CA -0.159 54.819 54.840 0.230 0.000 0.824 456 L CB -0.071 42.108 42.059 0.199 0.000 1.202 456 L HN 0.760 nan 8.230 nan 0.000 0.433 457 H N 7.288 126.419 119.070 0.101 0.000 3.193 457 H HA -0.051 4.534 4.556 0.047 0.000 0.306 457 H C -1.651 173.719 175.328 0.069 0.000 0.960 457 H CA -0.406 55.683 56.048 0.068 0.000 1.375 457 H CB 0.987 30.763 29.762 0.023 0.000 1.321 457 H HN 0.506 nan 8.280 nan 0.000 0.578 458 P HA -0.176 nan 4.420 nan 0.000 0.220 458 P C 1.843 179.266 177.300 0.205 0.000 1.148 458 P CA 0.698 63.890 63.100 0.153 0.000 0.803 458 P CB 0.285 32.013 31.700 0.046 0.000 0.782 459 L N -0.136 121.299 121.223 0.353 0.000 2.005 459 L HA -0.104 4.263 4.340 0.044 0.000 0.207 459 L C 2.522 179.408 176.870 0.027 0.000 1.072 459 L CA 1.721 56.636 54.840 0.125 0.000 0.744 459 L CB -1.480 40.590 42.059 0.019 0.000 0.895 459 L HN -0.216 nan 8.230 nan 0.000 0.433 460 L N -0.819 120.419 121.223 0.025 0.000 2.079 460 L HA -0.238 4.129 4.340 0.044 0.000 0.210 460 L C 2.712 179.658 176.870 0.126 0.000 1.081 460 L CA 1.378 56.228 54.840 0.016 0.000 0.752 460 L CB -0.869 41.260 42.059 0.118 0.000 0.896 460 L HN 0.462 nan 8.230 nan 0.000 0.433 461 Q N 0.034 119.962 119.800 0.214 0.000 2.077 461 Q HA -0.294 4.073 4.340 0.044 0.000 0.206 461 Q C 2.210 178.301 176.000 0.151 0.000 0.989 461 Q CA 2.182 58.124 55.803 0.230 0.000 0.853 461 Q CB -0.036 28.799 28.738 0.161 0.000 0.907 461 Q HN 0.372 nan 8.270 nan 0.000 0.418 462 E N 0.697 120.941 120.200 0.074 0.000 2.077 462 E HA -0.162 4.215 4.350 0.044 0.000 0.193 462 E C 1.702 178.283 176.600 -0.032 0.000 0.989 462 E CA 1.110 57.525 56.400 0.025 0.000 0.800 462 E CB -0.299 29.408 29.700 0.012 0.000 0.746 462 E HN 0.361 nan 8.360 nan 0.000 0.452 463 I N -0.282 120.226 120.570 -0.102 0.000 2.208 463 I HA -0.315 3.882 4.170 0.044 0.000 0.245 463 I C 1.792 177.774 176.117 -0.224 0.000 1.097 463 I CA 1.442 62.611 61.300 -0.218 0.000 1.363 463 I CB -0.302 37.519 38.000 -0.299 0.000 1.051 463 I HN 0.218 nan 8.210 nan 0.000 0.413 464 Y N -0.074 120.232 120.300 0.010 0.000 2.373 464 Y HA -0.028 4.555 4.550 0.055 0.000 0.293 464 Y C 1.523 177.410 175.900 -0.021 0.000 1.129 464 Y CA 0.054 58.147 58.100 -0.010 0.000 1.226 464 Y CB -0.157 38.302 38.460 -0.002 0.000 1.000 464 Y HN 0.002 nan 8.280 nan 0.000 0.549 465 R N 2.272 122.842 120.500 0.117 0.000 2.485 465 R HA -0.166 4.200 4.340 0.044 0.000 0.304 465 R C -0.541 175.791 176.300 0.053 0.000 0.934 465 R CA 0.714 56.859 56.100 0.075 0.000 1.102 465 R CB -0.320 30.009 30.300 0.048 0.000 0.906 465 R HN 0.313 nan 8.270 nan 0.000 0.407 466 D N 3.302 123.745 120.400 0.071 0.000 2.705 466 D HA -0.180 4.487 4.640 0.044 0.000 0.240 466 D C -0.476 175.896 176.300 0.120 0.000 1.137 466 D CA 0.627 54.680 54.000 0.087 0.000 0.677 466 D CB -0.244 40.608 40.800 0.086 0.000 1.049 466 D HN 0.450 nan 8.370 nan 0.000 0.427 467 M N 1.030 120.705 119.600 0.125 0.000 3.268 467 M HA 0.279 4.786 4.480 0.044 0.000 0.249 467 M C 0.281 176.725 176.300 0.241 0.000 1.527 467 M CA 0.741 56.143 55.300 0.169 0.000 1.645 467 M CB -1.945 30.765 32.600 0.184 0.000 1.193 467 M HN 0.329 nan 8.290 nan 0.000 0.534 468 Y N 0.000 120.515 120.300 0.358 0.000 2.660 468 Y HA 0.000 4.577 4.550 0.044 0.000 0.201 468 Y CA 0.000 nan 58.100 nan 0.000 1.940 468 Y CB 0.000 nan 38.460 nan 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758