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 3eub_1_3 DATA FIRST_RESID 224 DATA SEQUENCE PKQLRFEGER VTWIQASTLK ELLDLKAQHP EAKLVVGNTE IGIEMKFKNQ DATA SEQUENCE LFPMIICPAW IPELNAVEHG PEGISFGAAC ALSSVEKTLL EAVAKLPTQK DATA SEQUENCE TEVFRGVLEQ LRWFAGKQVK SVASLGGNII TASPISDLNP VFMASGTKLT DATA SEQUENCE IVSRGTRRTV PMDHTFFPSY RKTLLGPEEI LLSIEIPYSR EDEFFSAFKQ DATA SEQUENCE ASRREDDIAK VTCGMRVLFQ PGSMQVKELA LCYGGMADRT ISALKTTQKQ DATA SEQUENCE LSKFWNEKLL QDVCAGLAEE LSLSPDAPGG MIEFRRTLTL SFFFKFYLTV DATA SEQUENCE LKKLG 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 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P C 0.000 177.330 177.300 0.050 0.000 1.155 224 P CA 0.000 63.054 63.100 -0.076 0.000 0.800 224 P CB 0.000 31.588 31.700 -0.187 0.000 0.726 225 K N 0.076 120.544 120.400 0.113 0.000 2.185 225 K HA 0.642 4.962 4.320 0.000 0.000 0.240 225 K C -0.048 176.691 176.600 0.230 0.000 0.983 225 K CA -1.079 55.292 56.287 0.140 0.000 0.873 225 K CB 1.853 34.401 32.500 0.080 0.000 1.118 225 K HN 0.348 nan 8.250 nan 0.000 0.441 226 Q N 1.697 121.580 119.800 0.138 0.000 2.300 226 Q HA 0.092 4.432 4.340 0.000 0.000 0.280 226 Q C -1.130 174.878 176.000 0.015 0.000 1.033 226 Q CA 0.020 55.870 55.803 0.079 0.000 0.903 226 Q CB 0.399 29.153 28.738 0.027 0.000 1.195 226 Q HN 0.540 nan 8.270 nan 0.000 0.386 227 L N 3.880 125.061 121.223 -0.070 0.000 2.333 227 L HA 0.659 5.000 4.340 0.000 0.000 0.269 227 L C -0.269 176.372 176.870 -0.382 0.000 1.010 227 L CA -0.896 53.796 54.840 -0.247 0.000 0.818 227 L CB 2.054 43.938 42.059 -0.292 0.000 1.306 227 L HN 0.627 nan 8.230 nan 0.000 0.430 228 R N 1.900 122.078 120.500 -0.536 0.000 2.538 228 R HA 0.573 4.913 4.340 0.000 0.000 0.292 228 R C -2.040 173.940 176.300 -0.534 0.000 1.008 228 R CA -0.405 55.468 56.100 -0.379 0.000 0.896 228 R CB 1.409 31.611 30.300 -0.164 0.000 1.187 228 R HN 0.439 nan 8.270 nan 0.000 0.440 229 F N 1.982 121.991 119.950 0.098 0.000 2.508 229 F HA 0.440 4.967 4.527 0.000 0.000 0.325 229 F C 0.001 175.836 175.800 0.058 0.000 1.090 229 F CA -0.828 57.194 58.000 0.038 0.000 0.945 229 F CB 2.368 41.333 39.000 -0.059 0.000 1.156 229 F HN 0.358 nan 8.300 nan 0.000 0.463 230 E N 0.810 121.136 120.200 0.210 0.000 2.222 230 E HA 0.636 4.986 4.350 0.000 0.000 0.267 230 E C -0.204 176.454 176.600 0.096 0.000 0.884 230 E CA -0.661 55.815 56.400 0.126 0.000 0.764 230 E CB 2.405 32.151 29.700 0.076 0.000 1.169 230 E HN 0.790 nan 8.360 nan 0.000 0.413 231 G N 1.105 109.951 108.800 0.077 0.000 3.262 231 G HA2 0.133 4.093 3.960 0.000 0.000 0.229 231 G HA3 0.133 4.093 3.960 0.000 0.000 0.229 231 G C 0.202 175.120 174.900 0.031 0.000 1.280 231 G CA -0.381 44.744 45.100 0.043 0.000 0.951 231 G HN 0.518 nan 8.290 nan 0.000 0.589 232 E N -0.642 119.568 120.200 0.018 0.000 2.150 232 E HA -0.017 4.333 4.350 0.000 0.000 0.193 232 E C 2.166 178.774 176.600 0.013 0.000 0.985 232 E CA 0.842 57.248 56.400 0.011 0.000 0.814 232 E CB 0.132 29.833 29.700 0.001 0.000 0.752 232 E HN 0.339 nan 8.360 nan 0.000 0.466 233 R N -0.938 119.574 120.500 0.020 0.000 2.576 233 R HA 0.205 4.545 4.340 0.000 0.000 0.237 233 R C -0.272 176.050 176.300 0.038 0.000 0.917 233 R CA -0.034 56.077 56.100 0.019 0.000 1.002 233 R CB 1.490 31.794 30.300 0.006 0.000 1.428 233 R HN -0.131 nan 8.270 nan 0.000 0.603 234 V N 1.585 121.536 119.914 0.062 0.000 2.581 234 V HA 0.381 4.501 4.120 0.000 0.000 0.303 234 V C -0.147 176.018 176.094 0.118 0.000 1.041 234 V CA -0.562 61.798 62.300 0.099 0.000 0.907 234 V CB 2.045 33.956 31.823 0.147 0.000 0.994 234 V HN 0.039 nan 8.190 nan 0.000 0.442 235 T N 4.341 118.960 114.554 0.109 0.000 2.797 235 T HA 0.408 4.758 4.350 0.000 0.000 0.279 235 T C -1.069 173.742 174.700 0.184 0.000 0.991 235 T CA -0.258 61.914 62.100 0.121 0.000 0.979 235 T CB 1.075 69.961 68.868 0.030 0.000 0.943 235 T HN 0.698 nan 8.240 nan 0.000 0.444 236 W N 5.285 126.605 121.300 0.033 0.000 2.656 236 W HA 0.622 5.282 4.660 0.000 0.000 0.327 236 W C -2.137 174.368 176.519 -0.023 0.000 1.041 236 W CA -1.493 55.879 57.345 0.044 0.000 1.229 236 W CB 0.749 30.296 29.460 0.145 0.000 1.397 236 W HN 0.492 nan 8.180 nan 0.000 0.479 237 I N 5.414 125.947 120.570 -0.061 0.000 2.439 237 I HA 0.035 4.206 4.170 0.000 0.000 0.285 237 I C -0.322 175.678 176.117 -0.195 0.000 1.021 237 I CA -0.769 60.479 61.300 -0.087 0.000 1.091 237 I CB 2.095 40.021 38.000 -0.123 0.000 1.242 237 I HN 0.295 nan 8.210 nan 0.000 0.439 238 Q N 5.351 125.102 119.800 -0.082 0.000 2.389 238 Q HA 0.474 4.814 4.340 0.000 0.000 0.244 238 Q C -0.246 175.609 176.000 -0.241 0.000 1.056 238 Q CA -0.250 55.414 55.803 -0.232 0.000 0.908 238 Q CB 1.155 29.677 28.738 -0.360 0.000 1.273 238 Q HN 0.728 nan 8.270 nan 0.000 0.471 239 A N 2.833 125.535 122.820 -0.197 0.000 2.440 239 A HA 0.336 4.656 4.320 0.000 0.000 0.251 239 A C 0.805 178.421 177.584 0.053 0.000 1.089 239 A CA 0.283 52.279 52.037 -0.067 0.000 0.779 239 A CB 0.352 19.313 19.000 -0.065 0.000 1.022 239 A HN 0.940 nan 8.150 nan 0.000 0.492 240 S N 0.887 116.676 115.700 0.148 0.000 2.511 240 S HA 0.206 4.676 4.470 0.000 0.000 0.214 240 S C 0.478 175.177 174.600 0.165 0.000 0.997 240 S CA 0.634 59.001 58.200 0.279 0.000 0.908 240 S CB 0.015 63.391 63.200 0.293 0.000 0.803 240 S HN 0.754 nan 8.310 nan 0.000 0.504 241 T N 1.979 116.589 114.554 0.094 0.000 2.909 241 T HA 0.479 4.829 4.350 0.000 0.000 0.299 241 T C 0.411 175.132 174.700 0.036 0.000 1.073 241 T CA -0.697 61.439 62.100 0.060 0.000 0.999 241 T CB 1.789 70.682 68.868 0.041 0.000 1.098 241 T HN -0.015 nan 8.240 nan 0.000 0.477 242 L N 1.829 123.068 121.223 0.026 0.000 2.137 242 L HA -0.161 4.179 4.340 0.000 0.000 0.213 242 L C 2.108 178.979 176.870 0.002 0.000 1.085 242 L CA 1.913 56.758 54.840 0.009 0.000 0.760 242 L CB -0.656 41.406 42.059 0.004 0.000 0.893 242 L HN 0.514 nan 8.230 nan 0.000 0.434 243 K N -0.329 120.074 120.400 0.005 0.000 2.031 243 K HA -0.127 4.193 4.320 0.000 0.000 0.205 243 K C 2.001 178.600 176.600 -0.000 0.000 1.049 243 K CA 1.602 57.889 56.287 0.000 0.000 0.939 243 K CB -0.738 31.763 32.500 0.002 0.000 0.717 243 K HN 0.438 nan 8.250 nan 0.000 0.438 244 E N 0.874 121.078 120.200 0.006 0.000 2.097 244 E HA -0.195 4.155 4.350 0.000 0.000 0.196 244 E C 1.958 178.553 176.600 -0.007 0.000 1.000 244 E CA 1.014 57.416 56.400 0.004 0.000 0.804 244 E CB -0.172 29.536 29.700 0.013 0.000 0.740 244 E HN 0.070 nan 8.360 nan 0.000 0.454 245 L N 0.671 121.886 121.223 -0.012 0.000 2.017 245 L HA -0.160 4.180 4.340 0.000 0.000 0.208 245 L C 2.002 178.858 176.870 -0.024 0.000 1.073 245 L CA 1.620 56.443 54.840 -0.027 0.000 0.745 245 L CB -0.325 41.717 42.059 -0.029 0.000 0.894 245 L HN 0.135 nan 8.230 nan 0.000 0.432 246 L N -0.856 120.356 121.223 -0.019 0.000 2.141 246 L HA -0.159 4.181 4.340 0.000 0.000 0.209 246 L C 2.225 179.082 176.870 -0.021 0.000 1.094 246 L CA 0.931 55.758 54.840 -0.021 0.000 0.763 246 L CB -0.809 41.240 42.059 -0.018 0.000 0.908 246 L HN 0.294 nan 8.230 nan 0.000 0.437 247 D N 0.421 120.810 120.400 -0.017 0.000 2.078 247 D HA -0.142 4.498 4.640 0.000 0.000 0.193 247 D C 2.392 178.681 176.300 -0.019 0.000 0.990 247 D CA 1.266 55.255 54.000 -0.019 0.000 0.827 247 D CB -0.183 40.610 40.800 -0.013 0.000 0.975 247 D HN 0.199 nan 8.370 nan 0.000 0.451 248 L N 0.395 121.618 121.223 0.001 0.000 2.046 248 L HA -0.186 4.154 4.340 0.000 0.000 0.208 248 L C 2.372 179.264 176.870 0.037 0.000 1.077 248 L CA 1.065 55.932 54.840 0.044 0.000 0.747 248 L CB -0.293 41.788 42.059 0.036 0.000 0.896 248 L HN -0.055 nan 8.230 nan 0.000 0.432 249 K N 0.297 120.696 120.400 -0.001 0.000 2.097 249 K HA -0.131 4.189 4.320 0.000 0.000 0.206 249 K C 2.041 178.628 176.600 -0.022 0.000 1.049 249 K CA 1.441 57.722 56.287 -0.010 0.000 0.933 249 K CB -0.324 32.159 32.500 -0.028 0.000 0.717 249 K HN 0.266 nan 8.250 nan 0.000 0.442 250 A N 0.399 123.197 122.820 -0.037 0.000 1.898 250 A HA -0.204 4.116 4.320 0.000 0.000 0.216 250 A C 2.012 179.536 177.584 -0.100 0.000 1.181 250 A CA 1.687 53.691 52.037 -0.055 0.000 0.620 250 A CB -0.501 18.470 19.000 -0.049 0.000 0.819 250 A HN 0.492 nan 8.150 nan 0.000 0.442 251 Q N -1.120 118.587 119.800 -0.155 0.000 2.230 251 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 251 Q C -0.162 175.503 176.000 -0.559 0.000 0.963 251 Q CA 0.904 56.492 55.803 -0.357 0.000 0.866 251 Q CB 0.108 28.578 28.738 -0.446 0.000 0.931 251 Q HN 0.747 nan 8.270 nan 0.000 0.452 252 H N -0.905 118.149 119.070 -0.025 0.000 2.488 252 H HA 0.174 4.730 4.556 0.000 0.000 0.237 252 H C -2.065 173.245 175.328 -0.030 0.000 1.395 252 H CA -1.878 54.156 56.048 -0.024 0.000 1.491 252 H CB 1.198 30.944 29.762 -0.026 0.000 1.567 252 H HN 0.082 nan 8.280 nan 0.000 0.508 253 P HA -0.157 nan 4.420 nan 0.000 0.219 253 P C 1.724 179.033 177.300 0.015 0.000 1.150 253 P CA 0.978 64.086 63.100 0.013 0.000 0.814 253 P CB 0.494 32.192 31.700 -0.003 0.000 0.787 254 E N 1.130 121.353 120.200 0.039 0.000 2.204 254 E HA -0.122 4.228 4.350 0.000 0.000 0.195 254 E C 0.788 177.400 176.600 0.021 0.000 0.990 254 E CA 0.604 57.028 56.400 0.040 0.000 0.821 254 E CB -1.460 28.279 29.700 0.065 0.000 0.750 254 E HN 0.081 nan 8.360 nan 0.000 0.477 255 A N 2.069 124.900 122.820 0.017 0.000 2.598 255 A HA -0.036 4.284 4.320 0.000 0.000 0.239 255 A C 0.287 177.805 177.584 -0.110 0.000 1.032 255 A CA 0.305 52.320 52.037 -0.037 0.000 0.760 255 A CB 0.091 19.073 19.000 -0.030 0.000 0.946 255 A HN 0.041 nan 8.150 nan 0.000 0.512 256 K N 2.652 122.946 120.400 -0.177 0.000 2.227 256 K HA 0.343 4.663 4.320 0.000 0.000 0.280 256 K C -0.180 176.247 176.600 -0.289 0.000 1.041 256 K CA -0.195 55.907 56.287 -0.309 0.000 0.905 256 K CB 0.959 33.134 32.500 -0.541 0.000 1.068 256 K HN 0.664 nan 8.250 nan 0.000 0.470 257 L N 3.269 124.340 121.223 -0.253 0.000 2.426 257 L HA 0.260 4.600 4.340 0.000 0.000 0.271 257 L C 0.092 176.812 176.870 -0.250 0.000 1.169 257 L CA -0.407 54.289 54.840 -0.239 0.000 0.836 257 L CB 0.832 42.792 42.059 -0.164 0.000 1.112 257 L HN 0.156 nan 8.230 nan 0.000 0.465 258 V N 4.158 123.903 119.914 -0.281 0.000 2.623 258 V HA 0.307 4.427 4.120 0.000 0.000 0.304 258 V C 0.388 176.406 176.094 -0.126 0.000 1.054 258 V CA -0.322 61.862 62.300 -0.194 0.000 0.882 258 V CB 2.335 34.020 31.823 -0.229 0.000 1.002 258 V HN 0.648 nan 8.190 nan 0.000 0.424 259 V N 3.383 123.279 119.914 -0.030 0.000 3.240 259 V HA 0.278 4.398 4.120 0.000 0.000 0.218 259 V C 1.966 178.102 176.094 0.070 0.000 1.190 259 V CA 1.282 63.591 62.300 0.015 0.000 1.280 259 V CB -0.044 31.785 31.823 0.010 0.000 1.244 259 V HN 0.845 nan 8.190 nan 0.000 0.512 260 G N -0.958 107.882 108.800 0.067 0.000 2.744 260 G HA2 -0.019 3.941 3.960 0.000 0.000 0.211 260 G HA3 -0.019 3.941 3.960 0.000 0.000 0.211 260 G C 0.768 175.727 174.900 0.099 0.000 1.146 260 G CA 0.789 45.940 45.100 0.084 0.000 0.787 260 G HN 0.528 nan 8.290 nan 0.000 0.534 261 N N -0.436 118.322 118.700 0.097 0.000 2.900 261 N HA -0.231 4.509 4.740 0.000 0.000 0.240 261 N C 1.534 177.107 175.510 0.106 0.000 0.953 261 N CA 1.993 55.110 53.050 0.112 0.000 0.950 261 N CB -1.661 36.914 38.487 0.148 0.000 1.102 261 N HN 0.427 nan 8.380 nan 0.000 0.593 262 T N -3.841 110.771 114.554 0.096 0.000 3.113 262 T HA 0.060 4.410 4.350 0.000 0.000 0.263 262 T C 1.341 176.101 174.700 0.100 0.000 1.143 262 T CA 1.423 63.582 62.100 0.099 0.000 1.090 262 T CB 0.261 69.187 68.868 0.097 0.000 0.922 262 T HN 0.326 nan 8.240 nan 0.000 0.521 263 E N 0.637 120.894 120.200 0.094 0.000 2.228 263 E HA 0.227 4.577 4.350 0.000 0.000 0.197 263 E C 1.877 178.548 176.600 0.118 0.000 0.909 263 E CA -0.045 56.411 56.400 0.093 0.000 0.911 263 E CB -0.341 29.400 29.700 0.068 0.000 0.887 263 E HN 0.299 nan 8.360 nan 0.000 0.481 264 I N 1.232 121.867 120.570 0.109 0.000 2.315 264 I HA -0.061 4.109 4.170 0.000 0.000 0.248 264 I C 2.230 178.466 176.117 0.198 0.000 1.117 264 I CA 1.587 62.978 61.300 0.153 0.000 1.404 264 I CB -1.486 36.566 38.000 0.086 0.000 1.071 264 I HN 0.293 nan 8.210 nan 0.000 0.419 265 G N 1.523 110.421 108.800 0.163 0.000 2.440 265 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 265 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 265 G C 1.590 176.595 174.900 0.174 0.000 1.154 265 G CA 0.390 45.580 45.100 0.151 0.000 0.767 265 G HN 0.195 nan 8.290 nan 0.000 0.552 266 I N 1.249 121.953 120.570 0.224 0.000 2.163 266 I HA -0.131 4.039 4.170 0.000 0.000 0.243 266 I C 2.568 178.867 176.117 0.303 0.000 1.085 266 I CA 1.094 62.598 61.300 0.340 0.000 1.347 266 I CB -1.420 36.716 38.000 0.227 0.000 1.044 266 I HN 0.334 nan 8.210 nan 0.000 0.408 267 E N 0.201 120.534 120.200 0.223 0.000 2.077 267 E HA -0.197 4.153 4.350 0.000 0.000 0.193 267 E C 2.348 179.024 176.600 0.127 0.000 0.989 267 E CA 1.266 57.785 56.400 0.198 0.000 0.800 267 E CB -0.122 29.738 29.700 0.266 0.000 0.746 267 E HN 0.459 nan 8.360 nan 0.000 0.452 268 M N 0.249 119.921 119.600 0.121 0.000 2.156 268 M HA -0.113 4.368 4.480 0.000 0.000 0.264 268 M C 2.400 178.680 176.300 -0.034 0.000 1.067 268 M CA 1.220 56.535 55.300 0.024 0.000 1.131 268 M CB -0.104 32.533 32.600 0.061 0.000 1.368 268 M HN -0.072 nan 8.290 nan 0.000 0.416 269 K N 0.470 120.834 120.400 -0.060 0.000 2.021 269 K HA -0.038 4.282 4.320 0.000 0.000 0.205 269 K C 1.417 177.809 176.600 -0.346 0.000 1.047 269 K CA 1.394 57.512 56.287 -0.282 0.000 0.943 269 K CB 0.064 32.264 32.500 -0.500 0.000 0.725 269 K HN 0.147 nan 8.250 nan 0.000 0.439 270 F N 0.083 120.046 119.950 0.022 0.000 2.582 270 F HA 0.201 4.728 4.527 0.000 0.000 0.290 270 F C 1.838 177.649 175.800 0.018 0.000 1.115 270 F CA 0.240 58.252 58.000 0.020 0.000 1.445 270 F CB 0.465 39.481 39.000 0.026 0.000 1.126 270 F HN -0.044 nan 8.300 nan 0.000 0.574 271 K N 0.095 120.597 120.400 0.169 0.000 2.374 271 K HA 0.171 4.491 4.320 0.000 0.000 0.202 271 K C 0.141 176.762 176.600 0.035 0.000 1.040 271 K CA 0.247 56.598 56.287 0.107 0.000 1.085 271 K CB -0.222 32.350 32.500 0.121 0.000 0.873 271 K HN -0.039 nan 8.250 nan 0.000 0.539 272 N N 1.468 120.168 118.700 0.000 0.000 2.741 272 N HA -0.175 4.565 4.740 0.000 0.000 0.251 272 N C -1.024 174.421 175.510 -0.107 0.000 1.112 272 N CA 0.711 53.731 53.050 -0.050 0.000 0.750 272 N CB -0.679 37.786 38.487 -0.035 0.000 1.119 272 N HN 0.389 nan 8.380 nan 0.000 0.561 273 Q N 0.628 120.338 119.800 -0.150 0.000 2.361 273 Q HA 0.277 4.617 4.340 0.000 0.000 0.276 273 Q C 0.249 175.974 176.000 -0.459 0.000 1.022 273 Q CA 0.189 55.771 55.803 -0.368 0.000 0.898 273 Q CB 0.938 29.387 28.738 -0.483 0.000 1.246 273 Q HN 0.369 nan 8.270 nan 0.000 0.410 274 L N 3.359 124.251 121.223 -0.551 0.000 2.372 274 L HA 0.430 4.770 4.340 0.000 0.000 0.273 274 L C -1.594 174.974 176.870 -0.504 0.000 0.989 274 L CA -0.220 54.372 54.840 -0.413 0.000 0.841 274 L CB 0.708 42.655 42.059 -0.186 0.000 1.225 274 L HN 0.423 nan 8.230 nan 0.000 0.414 275 F N 6.775 126.733 119.950 0.014 0.000 2.334 275 F HA 0.462 4.989 4.527 0.000 0.000 0.367 275 F C -1.396 174.407 175.800 0.005 0.000 1.115 275 F CA -1.579 56.423 58.000 0.004 0.000 1.116 275 F CB 0.855 39.852 39.000 -0.004 0.000 1.230 275 F HN 0.458 nan 8.300 nan 0.000 0.484 276 P HA -0.089 nan 4.420 nan 0.000 0.226 276 P C 0.043 177.376 177.300 0.055 0.000 1.153 276 P CA 0.903 64.044 63.100 0.068 0.000 0.777 276 P CB 0.273 31.993 31.700 0.035 0.000 0.794 277 M N -0.016 119.615 119.600 0.051 0.000 2.142 277 M HA 0.410 4.890 4.480 0.000 0.000 0.299 277 M C -1.603 174.670 176.300 -0.046 0.000 0.960 277 M CA -0.503 54.781 55.300 -0.028 0.000 0.920 277 M CB 1.130 33.672 32.600 -0.097 0.000 1.541 277 M HN -0.328 nan 8.290 nan 0.000 0.429 278 I N 6.184 126.695 120.570 -0.099 0.000 2.436 278 I HA 0.456 4.626 4.170 0.000 0.000 0.289 278 I C -1.004 174.840 176.117 -0.455 0.000 1.010 278 I CA -0.612 60.531 61.300 -0.262 0.000 1.098 278 I CB 1.770 39.608 38.000 -0.271 0.000 1.266 278 I HN 0.711 nan 8.210 nan 0.000 0.434 279 I N 5.812 126.119 120.570 -0.439 0.000 2.377 279 I HA 0.279 4.449 4.170 0.000 0.000 0.293 279 I C -0.349 175.426 176.117 -0.569 0.000 0.987 279 I CA -0.481 60.547 61.300 -0.453 0.000 1.185 279 I CB 1.742 39.587 38.000 -0.259 0.000 1.341 279 I HN 0.542 nan 8.210 nan 0.000 0.455 280 C N 9.136 128.051 119.300 -0.641 0.000 2.264 280 C HA 0.523 4.983 4.460 0.000 0.000 0.322 280 C C -1.629 173.190 174.990 -0.286 0.000 1.210 280 C CA -1.528 57.196 59.018 -0.490 0.000 1.539 280 C CB 0.576 28.020 27.740 -0.493 0.000 2.167 280 C HN 0.624 nan 8.230 nan 0.000 0.463 281 P HA 0.162 nan 4.420 nan 0.000 0.266 281 P C 1.109 178.399 177.300 -0.017 0.000 1.381 281 P CA 0.421 63.465 63.100 -0.093 0.000 0.940 281 P CB 0.191 31.848 31.700 -0.071 0.000 1.435 282 A N -0.159 122.646 122.820 -0.026 0.000 2.009 282 A HA -0.174 4.146 4.320 0.000 0.000 0.222 282 A C 1.674 179.413 177.584 0.257 0.000 1.175 282 A CA 1.405 53.496 52.037 0.089 0.000 0.651 282 A CB -1.632 17.428 19.000 0.099 0.000 0.815 282 A HN 0.222 nan 8.150 nan 0.000 0.459 283 W N -0.480 120.846 121.300 0.043 0.000 2.770 283 W HA 0.293 4.953 4.660 0.000 0.000 0.256 283 W C 0.462 176.992 176.519 0.019 0.000 1.291 283 W CA -0.855 56.513 57.345 0.037 0.000 1.396 283 W CB -0.700 28.788 29.460 0.046 0.000 1.114 283 W HN 0.103 nan 8.180 nan 0.000 0.637 284 I N 3.532 124.243 120.570 0.234 0.000 2.587 284 I HA -0.003 4.167 4.170 0.000 0.000 0.284 284 I C -1.837 174.332 176.117 0.086 0.000 1.134 284 I CA -1.449 59.930 61.300 0.132 0.000 1.410 284 I CB 0.272 38.319 38.000 0.078 0.000 1.392 284 I HN -0.468 nan 8.210 nan 0.000 0.545 285 P HA 0.204 nan 4.420 nan 0.000 0.276 285 P C -1.155 176.153 177.300 0.014 0.000 1.230 285 P CA -0.153 62.964 63.100 0.027 0.000 0.776 285 P CB 0.488 32.195 31.700 0.012 0.000 0.888 286 E N 1.918 122.119 120.200 0.000 0.000 7.552 286 E HA -0.147 4.203 4.350 0.000 0.000 0.415 286 E C 0.117 176.720 176.600 0.004 0.000 0.495 286 E CA 0.000 56.395 56.400 -0.009 0.000 0.933 286 E CB -1.293 28.402 29.700 -0.008 0.000 0.951 286 E HN 0.440 nan 8.360 nan 0.000 0.262 287 L N 0.053 121.275 121.223 -0.002 0.000 4.029 287 L HA -0.336 4.005 4.340 0.000 0.000 0.394 287 L C 1.051 177.937 176.870 0.025 0.000 0.733 287 L CA 1.589 56.437 54.840 0.012 0.000 2.638 287 L CB -1.011 41.059 42.059 0.019 0.000 1.037 287 L HN 0.718 nan 8.230 nan 0.000 0.655 288 N N -0.188 118.526 118.700 0.022 0.000 2.159 288 N HA 0.346 5.086 4.740 0.000 0.000 0.217 288 N C 0.534 176.046 175.510 0.003 0.000 1.223 288 N CA 0.724 53.791 53.050 0.028 0.000 0.896 288 N CB 0.928 39.439 38.487 0.041 0.000 1.064 288 N HN 0.347 nan 8.380 nan 0.000 0.518 289 A N 1.186 123.990 122.820 -0.026 0.000 2.401 289 A HA 0.455 4.775 4.320 0.000 0.000 0.259 289 A C 0.186 177.690 177.584 -0.133 0.000 1.103 289 A CA -0.033 51.961 52.037 -0.071 0.000 0.789 289 A CB 0.569 19.524 19.000 -0.076 0.000 1.035 289 A HN -0.044 nan 8.150 nan 0.000 0.491 290 V N 3.629 123.422 119.914 -0.201 0.000 2.350 290 V HA 0.337 4.457 4.120 0.000 0.000 0.285 290 V C -0.318 175.492 176.094 -0.474 0.000 1.014 290 V CA -0.375 61.684 62.300 -0.402 0.000 0.831 290 V CB 0.898 32.500 31.823 -0.369 0.000 1.000 290 V HN 0.985 nan 8.190 nan 0.000 0.433 291 E N 3.811 123.694 120.200 -0.528 0.000 2.187 291 E HA 0.497 4.847 4.350 0.000 0.000 0.268 291 E C -1.101 175.199 176.600 -0.499 0.000 0.896 291 E CA -0.873 55.274 56.400 -0.421 0.000 0.766 291 E CB 1.793 31.353 29.700 -0.232 0.000 1.142 291 E HN 0.628 nan 8.360 nan 0.000 0.408 292 H N 1.995 120.983 119.070 -0.137 0.000 2.761 292 H HA 0.321 4.877 4.556 0.000 0.000 0.284 292 H C 0.208 175.530 175.328 -0.011 0.000 1.105 292 H CA -0.286 55.721 56.048 -0.068 0.000 1.352 292 H CB 1.088 30.838 29.762 -0.020 0.000 1.423 292 H HN 0.687 nan 8.280 nan 0.000 0.464 293 G N 2.674 111.535 108.800 0.101 0.000 2.820 293 G HA2 0.238 4.198 3.960 0.000 0.000 0.291 293 G HA3 0.238 4.198 3.960 0.000 0.000 0.291 293 G C -1.516 173.490 174.900 0.178 0.000 1.323 293 G CA -1.317 43.834 45.100 0.086 0.000 1.055 293 G HN 0.293 nan 8.290 nan 0.000 0.520 294 P HA 0.100 nan 4.420 nan 0.000 0.241 294 P C 0.672 178.090 177.300 0.197 0.000 1.191 294 P CA 0.788 63.965 63.100 0.128 0.000 0.771 294 P CB 0.703 32.437 31.700 0.056 0.000 0.929 295 E N -0.526 119.789 120.200 0.192 0.000 2.330 295 E HA 0.274 4.624 4.350 0.000 0.000 0.200 295 E C 1.261 177.949 176.600 0.146 0.000 0.922 295 E CA 0.692 57.187 56.400 0.159 0.000 0.935 295 E CB 0.867 30.594 29.700 0.045 0.000 0.917 295 E HN 0.252 nan 8.360 nan 0.000 0.491 296 G N 0.470 109.246 108.800 -0.041 0.000 2.348 296 G HA2 0.422 4.382 3.960 0.000 0.000 0.296 296 G HA3 0.422 4.382 3.960 0.000 0.000 0.296 296 G C -1.580 173.109 174.900 -0.352 0.000 1.258 296 G CA -0.870 43.912 45.100 -0.531 0.000 0.868 296 G HN -0.028 nan 8.290 nan 0.000 0.488 297 I N 1.106 121.483 120.570 -0.321 0.000 2.404 297 I HA 0.496 4.666 4.170 0.000 0.000 0.293 297 I C 0.067 175.915 176.117 -0.447 0.000 0.992 297 I CA -0.633 60.443 61.300 -0.373 0.000 1.149 297 I CB 1.987 39.717 38.000 -0.451 0.000 1.315 297 I HN 0.339 nan 8.210 nan 0.000 0.446 298 S N 5.652 121.026 115.700 -0.543 0.000 2.508 298 S HA 0.679 5.149 4.470 0.000 0.000 0.284 298 S C -0.881 173.308 174.600 -0.684 0.000 1.192 298 S CA -0.353 57.590 58.200 -0.428 0.000 1.070 298 S CB 0.374 63.414 63.200 -0.268 0.000 1.004 298 S HN 0.292 nan 8.310 nan 0.000 0.493 299 F N 1.675 121.518 119.950 -0.178 0.000 2.520 299 F HA 0.524 5.051 4.527 0.000 0.000 0.322 299 F C 1.025 176.748 175.800 -0.127 0.000 1.103 299 F CA -0.906 57.002 58.000 -0.153 0.000 0.926 299 F CB 1.307 40.219 39.000 -0.146 0.000 1.154 299 F HN 0.639 nan 8.300 nan 0.000 0.453 300 G N 0.605 109.440 108.800 0.057 0.000 2.491 300 G HA2 0.352 4.312 3.960 0.000 0.000 0.238 300 G HA3 0.352 4.312 3.960 0.000 0.000 0.238 300 G C 0.788 175.709 174.900 0.034 0.000 1.277 300 G CA -0.023 45.089 45.100 0.021 0.000 0.851 300 G HN 0.975 nan 8.290 nan 0.000 0.573 301 A N 1.733 124.556 122.820 0.005 0.000 2.125 301 A HA 0.199 4.519 4.320 0.000 0.000 0.219 301 A C 2.445 180.034 177.584 0.008 0.000 1.156 301 A CA 2.069 54.104 52.037 -0.003 0.000 0.671 301 A CB -0.162 18.830 19.000 -0.013 0.000 0.794 301 A HN 1.249 nan 8.150 nan 0.000 0.459 302 A N -1.427 121.404 122.820 0.019 0.000 2.238 302 A HA 0.252 4.572 4.320 0.000 0.000 0.210 302 A C 0.917 178.522 177.584 0.035 0.000 1.179 302 A CA 0.085 52.139 52.037 0.028 0.000 0.827 302 A CB -0.838 18.183 19.000 0.036 0.000 0.856 302 A HN 0.463 nan 8.150 nan 0.000 0.488 303 C N 1.694 121.018 119.300 0.039 0.000 2.523 303 C HA 0.386 4.846 4.460 0.000 0.000 0.406 303 C C 1.404 176.393 174.990 -0.001 0.000 1.449 303 C CA -0.481 58.561 59.018 0.040 0.000 1.588 303 C CB -1.425 26.370 27.740 0.093 0.000 2.514 303 C HN 0.634 nan 8.230 nan 0.000 0.606 304 A N 4.054 126.875 122.820 0.001 0.000 2.386 304 A HA 0.386 4.706 4.320 0.000 0.000 0.248 304 A C 1.133 178.673 177.584 -0.073 0.000 1.082 304 A CA -0.414 51.612 52.037 -0.018 0.000 0.789 304 A CB 0.147 19.149 19.000 0.003 0.000 1.025 304 A HN 0.949 nan 8.150 nan 0.000 0.490 305 L N 1.677 122.841 121.223 -0.098 0.000 2.187 305 L HA -0.208 4.132 4.340 0.000 0.000 0.213 305 L C 2.690 179.460 176.870 -0.167 0.000 1.100 305 L CA 1.797 56.529 54.840 -0.180 0.000 0.765 305 L CB -0.456 41.449 42.059 -0.257 0.000 0.904 305 L HN 0.953 nan 8.230 nan 0.000 0.437 306 S N -1.990 113.650 115.700 -0.099 0.000 2.436 306 S HA -0.075 4.395 4.470 0.000 0.000 0.228 306 S C 2.031 176.600 174.600 -0.051 0.000 1.014 306 S CA 0.881 59.040 58.200 -0.070 0.000 0.950 306 S CB -0.045 63.136 63.200 -0.033 0.000 0.784 306 S HN 0.298 nan 8.310 nan 0.000 0.504 307 S N 1.752 117.427 115.700 -0.041 0.000 2.357 307 S HA 0.001 4.471 4.470 0.000 0.000 0.221 307 S C 1.992 176.576 174.600 -0.026 0.000 1.031 307 S CA 1.171 59.372 58.200 0.001 0.000 0.982 307 S CB -0.604 62.623 63.200 0.045 0.000 0.853 307 S HN 0.432 nan 8.310 nan 0.000 0.458 308 V N 1.942 121.739 119.914 -0.195 0.000 2.255 308 V HA -0.234 3.886 4.120 0.000 0.000 0.247 308 V C 2.465 178.402 176.094 -0.261 0.000 1.051 308 V CA 2.058 64.065 62.300 -0.489 0.000 1.018 308 V CB -0.680 30.718 31.823 -0.708 0.000 0.641 308 V HN 0.495 nan 8.190 nan 0.000 0.445 309 E N 0.114 120.201 120.200 -0.189 0.000 2.038 309 E HA -0.283 4.067 4.350 0.000 0.000 0.195 309 E C 2.419 178.983 176.600 -0.059 0.000 1.000 309 E CA 1.638 57.965 56.400 -0.122 0.000 0.803 309 E CB -0.163 29.471 29.700 -0.111 0.000 0.750 309 E HN 0.465 nan 8.360 nan 0.000 0.448 310 K N -0.313 120.067 120.400 -0.033 0.000 2.057 310 K HA -0.130 4.190 4.320 0.000 0.000 0.207 310 K C 2.066 178.680 176.600 0.023 0.000 1.049 310 K CA 1.696 57.984 56.287 0.001 0.000 0.931 310 K CB -0.106 32.400 32.500 0.010 0.000 0.714 310 K HN 0.128 nan 8.250 nan 0.000 0.440 311 T N 1.536 116.122 114.554 0.055 0.000 2.857 311 T HA -0.081 4.269 4.350 0.000 0.000 0.266 311 T C 1.604 176.332 174.700 0.046 0.000 1.048 311 T CA 0.666 62.828 62.100 0.102 0.000 1.139 311 T CB 0.006 69.027 68.868 0.254 0.000 0.874 311 T HN 0.048 nan 8.240 nan 0.000 0.455 312 L N 0.608 121.823 121.223 -0.013 0.000 2.217 312 L HA 0.194 4.534 4.340 0.000 0.000 0.211 312 L C 2.098 178.952 176.870 -0.027 0.000 1.107 312 L CA 1.164 55.932 54.840 -0.121 0.000 0.783 312 L CB -0.758 41.204 42.059 -0.161 0.000 0.919 312 L HN 0.271 nan 8.230 nan 0.000 0.442 313 L N -1.260 119.963 121.223 -0.000 0.000 2.072 313 L HA -0.180 4.160 4.340 0.000 0.000 0.205 313 L C 2.391 179.280 176.870 0.032 0.000 1.079 313 L CA 0.932 55.786 54.840 0.023 0.000 0.752 313 L CB -0.345 41.723 42.059 0.015 0.000 0.906 313 L HN 0.275 nan 8.230 nan 0.000 0.436 314 E N 0.245 120.460 120.200 0.026 0.000 2.048 314 E HA -0.314 4.036 4.350 0.000 0.000 0.202 314 E C 2.250 178.871 176.600 0.034 0.000 1.021 314 E CA 1.507 57.922 56.400 0.025 0.000 0.825 314 E CB -0.277 29.437 29.700 0.024 0.000 0.756 314 E HN 0.514 nan 8.360 nan 0.000 0.454 315 A N 0.898 123.741 122.820 0.039 0.000 1.873 315 A HA -0.220 4.100 4.320 0.000 0.000 0.218 315 A C 2.555 180.241 177.584 0.170 0.000 1.193 315 A CA 1.819 53.916 52.037 0.099 0.000 0.629 315 A CB -0.983 18.053 19.000 0.060 0.000 0.826 315 A HN 0.160 nan 8.150 nan 0.000 0.447 316 V N -0.331 119.688 119.914 0.175 0.000 2.332 316 V HA -0.259 3.861 4.120 0.000 0.000 0.248 316 V C 2.963 179.113 176.094 0.093 0.000 1.055 316 V CA 2.033 64.430 62.300 0.161 0.000 1.038 316 V CB -1.081 30.823 31.823 0.136 0.000 0.651 316 V HN 0.646 nan 8.190 nan 0.000 0.450 317 A N -1.219 121.640 122.820 0.066 0.000 2.119 317 A HA -0.109 4.211 4.320 0.000 0.000 0.217 317 A C 2.154 179.757 177.584 0.032 0.000 1.153 317 A CA 1.517 53.579 52.037 0.042 0.000 0.692 317 A CB -0.199 18.819 19.000 0.031 0.000 0.799 317 A HN 0.467 nan 8.150 nan 0.000 0.458 318 K N -0.803 119.619 120.400 0.037 0.000 2.216 318 K HA 0.394 4.714 4.320 0.000 0.000 0.207 318 K C 0.579 177.189 176.600 0.016 0.000 1.041 318 K CA 0.255 56.552 56.287 0.017 0.000 0.966 318 K CB -0.343 32.158 32.500 0.002 0.000 0.955 318 K HN 0.388 nan 8.250 nan 0.000 0.468 319 L N 2.503 123.749 121.223 0.039 0.000 2.475 319 L HA 0.218 4.558 4.340 0.000 0.000 0.253 319 L C -1.952 174.925 176.870 0.011 0.000 1.198 319 L CA -2.023 52.829 54.840 0.020 0.000 0.814 319 L CB 0.011 42.105 42.059 0.058 0.000 1.134 319 L HN 0.097 nan 8.230 nan 0.000 0.478 320 P HA 0.096 nan 4.420 nan 0.000 0.275 320 P C 0.464 177.759 177.300 -0.009 0.000 1.227 320 P CA -0.277 62.813 63.100 -0.017 0.000 0.781 320 P CB 0.647 32.325 31.700 -0.037 0.000 0.906 321 T N 1.021 115.579 114.554 0.006 0.000 2.653 321 T HA -0.277 4.073 4.350 0.000 0.000 0.267 321 T C 1.631 176.327 174.700 -0.007 0.000 1.037 321 T CA 2.059 64.168 62.100 0.016 0.000 1.159 321 T CB -0.558 68.329 68.868 0.031 0.000 0.859 321 T HN 0.458 nan 8.240 nan 0.000 0.449 322 Q N 0.753 120.538 119.800 -0.026 0.000 2.297 322 Q HA 0.012 4.353 4.340 0.000 0.000 0.208 322 Q C 1.885 177.811 176.000 -0.123 0.000 0.981 322 Q CA 1.481 57.241 55.803 -0.072 0.000 0.876 322 Q CB -0.158 28.535 28.738 -0.076 0.000 0.921 322 Q HN 0.445 nan 8.270 nan 0.000 0.446 323 K N -1.310 119.025 120.400 -0.108 0.000 2.393 323 K HA 0.059 4.379 4.320 0.000 0.000 0.193 323 K C 0.591 177.086 176.600 -0.174 0.000 1.026 323 K CA 1.024 57.234 56.287 -0.129 0.000 1.064 323 K CB 0.597 32.995 32.500 -0.171 0.000 0.833 323 K HN 0.263 nan 8.250 nan 0.000 0.521 324 T N -2.196 112.263 114.554 -0.158 0.000 3.228 324 T HA 0.206 4.556 4.350 0.000 0.000 0.278 324 T C 0.822 175.404 174.700 -0.197 0.000 1.014 324 T CA -0.453 61.504 62.100 -0.238 0.000 0.904 324 T CB 0.394 69.304 68.868 0.070 0.000 1.110 324 T HN -0.068 nan 8.240 nan 0.000 0.541 325 E N 1.498 121.589 120.200 -0.182 0.000 2.031 325 E HA -0.081 4.269 4.350 0.000 0.000 0.193 325 E C 2.264 178.765 176.600 -0.164 0.000 0.994 325 E CA 1.010 57.374 56.400 -0.060 0.000 0.800 325 E CB -0.410 29.316 29.700 0.043 0.000 0.752 325 E HN 0.434 nan 8.360 nan 0.000 0.447 326 V N 1.570 121.216 119.914 -0.447 0.000 2.287 326 V HA -0.262 3.858 4.120 0.000 0.000 0.248 326 V C 2.295 178.224 176.094 -0.274 0.000 1.053 326 V CA 1.823 63.693 62.300 -0.716 0.000 1.027 326 V CB -0.755 30.658 31.823 -0.684 0.000 0.646 326 V HN 0.078 nan 8.190 nan 0.000 0.447 327 F N 0.609 120.465 119.950 -0.157 0.000 2.126 327 F HA -0.150 4.378 4.527 0.000 0.000 0.299 327 F C 2.574 178.332 175.800 -0.070 0.000 1.096 327 F CA 1.571 59.522 58.000 -0.082 0.000 1.255 327 F CB -1.250 37.743 39.000 -0.012 0.000 0.997 327 F HN 0.036 nan 8.300 nan 0.000 0.479 328 R N 0.257 120.833 120.500 0.127 0.000 2.105 328 R HA -0.078 4.262 4.340 0.000 0.000 0.239 328 R C 2.540 178.857 176.300 0.027 0.000 1.135 328 R CA 1.323 57.463 56.100 0.068 0.000 0.967 328 R CB -1.060 29.273 30.300 0.055 0.000 0.861 328 R HN 0.358 nan 8.270 nan 0.000 0.442 329 G N -0.990 107.833 108.800 0.038 0.000 2.408 329 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 329 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 329 G C 1.338 176.226 174.900 -0.020 0.000 1.150 329 G CA 0.781 45.923 45.100 0.069 0.000 0.776 329 G HN 0.204 nan 8.290 nan 0.000 0.542 330 V N 0.998 120.883 119.914 -0.047 0.000 2.358 330 V HA -0.092 4.028 4.120 0.000 0.000 0.246 330 V C 2.869 178.917 176.094 -0.077 0.000 1.047 330 V CA 1.277 63.525 62.300 -0.087 0.000 1.035 330 V CB -0.410 31.384 31.823 -0.049 0.000 0.658 330 V HN 0.325 nan 8.190 nan 0.000 0.452 331 L N -0.541 120.659 121.223 -0.038 0.000 2.141 331 L HA -0.103 4.237 4.340 0.000 0.000 0.209 331 L C 2.733 179.581 176.870 -0.036 0.000 1.094 331 L CA 1.090 55.907 54.840 -0.039 0.000 0.763 331 L CB -0.610 41.445 42.059 -0.006 0.000 0.908 331 L HN 0.289 nan 8.230 nan 0.000 0.437 332 E N 0.080 120.249 120.200 -0.051 0.000 2.058 332 E HA -0.214 4.136 4.350 0.000 0.000 0.194 332 E C 2.265 178.835 176.600 -0.049 0.000 0.997 332 E CA 1.071 57.422 56.400 -0.080 0.000 0.801 332 E CB -0.195 29.412 29.700 -0.155 0.000 0.746 332 E HN 0.441 nan 8.360 nan 0.000 0.450 333 Q N 0.021 119.795 119.800 -0.043 0.000 2.167 333 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 333 Q C 2.321 178.421 176.000 0.167 0.000 0.970 333 Q CA 0.635 56.460 55.803 0.037 0.000 0.855 333 Q CB -0.164 28.567 28.738 -0.012 0.000 0.911 333 Q HN 0.337 nan 8.270 nan 0.000 0.438 334 L N -0.191 121.045 121.223 0.022 0.000 2.554 334 L HA 0.026 4.367 4.340 0.000 0.000 0.226 334 L C 2.413 179.326 176.870 0.073 0.000 1.137 334 L CA 0.144 54.932 54.840 -0.086 0.000 0.863 334 L CB -0.105 41.822 42.059 -0.221 0.000 0.985 334 L HN 0.130 nan 8.230 nan 0.000 0.451 335 R N -0.224 120.361 120.500 0.142 0.000 2.055 335 R HA -0.141 4.199 4.340 0.000 0.000 0.228 335 R C 0.600 177.151 176.300 0.418 0.000 1.143 335 R CA 1.274 57.495 56.100 0.203 0.000 0.945 335 R CB 0.065 30.431 30.300 0.110 0.000 0.841 335 R HN 0.218 nan 8.270 nan 0.000 0.429 336 W N 0.250 121.626 121.300 0.127 0.000 2.564 336 W HA 0.266 4.926 4.660 0.000 0.000 0.414 336 W C -1.223 175.386 176.519 0.150 0.000 0.700 336 W CA -0.689 56.725 57.345 0.115 0.000 2.430 336 W CB -0.266 29.242 29.460 0.080 0.000 1.529 336 W HN -0.047 nan 8.180 nan 0.000 0.795 337 F N 0.770 120.814 119.950 0.156 0.000 2.477 337 F HA 0.608 5.135 4.527 0.000 0.000 0.335 337 F C 1.074 176.898 175.800 0.040 0.000 1.130 337 F CA -0.155 57.898 58.000 0.088 0.000 0.948 337 F CB 0.996 40.038 39.000 0.071 0.000 1.154 337 F HN 0.114 nan 8.300 nan 0.000 0.439 338 A N 3.958 126.861 122.820 0.138 0.000 5.228 338 A HA 0.071 4.391 4.320 0.000 0.000 0.354 338 A C 0.759 178.422 177.584 0.132 0.000 1.628 338 A CA 1.490 53.617 52.037 0.149 0.000 0.701 338 A CB -2.018 17.147 19.000 0.275 0.000 1.503 338 A HN 2.160 nan 8.150 nan 0.000 0.412 339 G N -3.915 104.976 108.800 0.151 0.000 2.356 339 G HA2 0.499 4.460 3.960 0.000 0.000 0.294 339 G HA3 0.499 4.460 3.960 0.000 0.000 0.294 339 G C -0.006 174.938 174.900 0.072 0.000 1.423 339 G CA 0.483 45.632 45.100 0.082 0.000 0.806 339 G HN 0.650 nan 8.290 nan 0.000 0.527 340 K N -0.268 120.160 120.400 0.047 0.000 2.063 340 K HA -0.146 4.174 4.320 0.000 0.000 0.208 340 K C 2.523 179.145 176.600 0.037 0.000 1.048 340 K CA 1.859 58.167 56.287 0.035 0.000 0.928 340 K CB -0.261 32.255 32.500 0.027 0.000 0.713 340 K HN 0.531 nan 8.250 nan 0.000 0.442 341 Q N 0.398 120.222 119.800 0.040 0.000 2.096 341 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 341 Q C 2.210 178.242 176.000 0.052 0.000 0.982 341 Q CA 1.237 57.065 55.803 0.041 0.000 0.850 341 Q CB -0.312 28.449 28.738 0.038 0.000 0.901 341 Q HN 0.053 nan 8.270 nan 0.000 0.422 342 V N 0.440 120.395 119.914 0.068 0.000 2.488 342 V HA -0.153 3.967 4.120 0.000 0.000 0.246 342 V C 1.849 177.994 176.094 0.084 0.000 1.046 342 V CA 1.467 63.822 62.300 0.091 0.000 1.053 342 V CB -0.295 31.603 31.823 0.126 0.000 0.679 342 V HN 0.275 nan 8.190 nan 0.000 0.458 343 K N 0.086 120.523 120.400 0.062 0.000 2.288 343 K HA -0.038 4.282 4.320 0.000 0.000 0.201 343 K C 2.230 178.830 176.600 -0.001 0.000 1.048 343 K CA 1.208 57.498 56.287 0.004 0.000 0.956 343 K CB -0.111 32.362 32.500 -0.045 0.000 0.746 343 K HN 0.352 nan 8.250 nan 0.000 0.461 344 S N 0.574 116.287 115.700 0.020 0.000 2.489 344 S HA -0.065 4.405 4.470 0.000 0.000 0.228 344 S C 1.814 176.433 174.600 0.032 0.000 0.995 344 S CA 1.083 59.296 58.200 0.021 0.000 0.934 344 S CB 0.215 63.431 63.200 0.026 0.000 0.771 344 S HN 0.311 nan 8.310 nan 0.000 0.522 345 V N -2.357 117.583 119.914 0.042 0.000 3.539 345 V HA 0.603 4.723 4.120 0.000 0.000 0.262 345 V C 0.570 176.697 176.094 0.055 0.000 1.381 345 V CA 0.025 62.357 62.300 0.053 0.000 1.060 345 V CB -0.442 31.419 31.823 0.063 0.000 0.842 345 V HN 0.249 nan 8.190 nan 0.000 0.445 346 A N 2.428 125.281 122.820 0.055 0.000 2.454 346 A HA 0.640 4.960 4.320 0.000 0.000 0.260 346 A C 0.667 178.272 177.584 0.035 0.000 1.106 346 A CA 0.665 52.739 52.037 0.061 0.000 0.780 346 A CB -0.082 18.974 19.000 0.094 0.000 1.044 346 A HN 1.079 nan 8.150 nan 0.000 0.498 347 S N 2.843 118.566 115.700 0.038 0.000 2.610 347 S HA 0.405 4.875 4.470 0.000 0.000 0.273 347 S C 1.091 175.704 174.600 0.022 0.000 1.274 347 S CA -0.651 57.562 58.200 0.022 0.000 1.023 347 S CB 0.782 63.998 63.200 0.025 0.000 0.962 347 S HN 0.651 nan 8.310 nan 0.000 0.523 348 L N 2.151 123.371 121.223 -0.004 0.000 1.989 348 L HA -0.044 4.296 4.340 0.000 0.000 0.211 348 L C 2.744 179.644 176.870 0.050 0.000 1.071 348 L CA 1.964 56.810 54.840 0.011 0.000 0.749 348 L CB -1.236 40.788 42.059 -0.057 0.000 0.890 348 L HN 1.040 nan 8.230 nan 0.000 0.431 349 G N -1.090 107.723 108.800 0.023 0.000 2.442 349 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 349 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 349 G C 1.466 176.405 174.900 0.065 0.000 1.141 349 G CA 0.767 45.887 45.100 0.032 0.000 0.763 349 G HN 0.554 nan 8.290 nan 0.000 0.554 350 G N 0.874 109.708 108.800 0.057 0.000 2.459 350 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 350 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 350 G C 1.632 176.591 174.900 0.098 0.000 1.183 350 G CA 1.282 46.419 45.100 0.062 0.000 0.776 350 G HN 0.548 nan 8.290 nan 0.000 0.552 351 N N 0.387 119.164 118.700 0.128 0.000 2.013 351 N HA -0.104 4.636 4.740 0.000 0.000 0.195 351 N C 2.266 177.895 175.510 0.199 0.000 1.051 351 N CA 1.697 54.848 53.050 0.168 0.000 0.851 351 N CB -0.268 38.343 38.487 0.207 0.000 1.044 351 N HN 0.383 nan 8.380 nan 0.000 0.422 352 I N 0.499 121.216 120.570 0.245 0.000 2.087 352 I HA -0.311 3.859 4.170 0.000 0.000 0.240 352 I C 1.819 178.146 176.117 0.350 0.000 1.054 352 I CA 1.023 62.523 61.300 0.334 0.000 1.311 352 I CB -0.407 37.749 38.000 0.260 0.000 1.024 352 I HN 0.308 nan 8.210 nan 0.000 0.402 353 I N 0.260 120.969 120.570 0.230 0.000 2.546 353 I HA -0.183 3.987 4.170 0.000 0.000 0.255 353 I C 2.561 178.758 176.117 0.134 0.000 1.163 353 I CA 1.431 62.840 61.300 0.182 0.000 1.457 353 I CB -1.616 36.438 38.000 0.089 0.000 1.092 353 I HN 0.287 nan 8.210 nan 0.000 0.434 354 T N 1.285 115.908 114.554 0.114 0.000 2.720 354 T HA -0.105 4.245 4.350 0.000 0.000 0.268 354 T C 1.333 176.066 174.700 0.055 0.000 1.037 354 T CA 1.648 63.786 62.100 0.063 0.000 1.144 354 T CB -0.275 68.631 68.868 0.063 0.000 0.864 354 T HN 0.567 nan 8.240 nan 0.000 0.444 355 A N 1.049 123.935 122.820 0.110 0.000 2.930 355 A HA -0.139 4.181 4.320 0.000 0.000 0.273 355 A C 0.847 178.392 177.584 -0.066 0.000 1.435 355 A CA 0.676 52.748 52.037 0.059 0.000 0.780 355 A CB -2.302 16.805 19.000 0.178 0.000 1.034 355 A HN 0.472 nan 8.150 nan 0.000 0.562 356 S N -0.082 115.597 115.700 -0.034 0.000 2.525 356 S HA 0.385 4.856 4.470 0.000 0.000 0.285 356 S C -0.314 174.263 174.600 -0.038 0.000 1.283 356 S CA -0.499 57.692 58.200 -0.016 0.000 1.072 356 S CB 0.509 63.713 63.200 0.007 0.000 0.867 356 S HN 0.360 nan 8.310 nan 0.000 0.492 357 P HA -0.147 nan 4.420 nan 0.000 0.217 357 P C 0.836 178.135 177.300 -0.002 0.000 1.148 357 P CA 1.134 64.246 63.100 0.020 0.000 0.834 357 P CB -0.132 31.627 31.700 0.098 0.000 0.783 358 I N -5.329 115.246 120.570 0.009 0.000 3.875 358 I HA 0.211 4.381 4.170 0.000 0.000 0.329 358 I C 0.627 176.736 176.117 -0.014 0.000 1.295 358 I CA -0.531 60.772 61.300 0.005 0.000 1.129 358 I CB -1.076 36.932 38.000 0.013 0.000 1.008 358 I HN -0.280 nan 8.210 nan 0.000 0.413 359 S N 1.773 117.459 115.700 -0.024 0.000 2.642 359 S HA -0.122 4.348 4.470 0.000 0.000 0.308 359 S C 1.017 175.612 174.600 -0.007 0.000 1.255 359 S CA 0.359 58.554 58.200 -0.008 0.000 1.057 359 S CB 0.011 63.206 63.200 -0.010 0.000 0.785 359 S HN 0.466 nan 8.310 nan 0.000 0.500 360 D N 3.737 124.151 120.400 0.024 0.000 2.305 360 D HA 0.101 4.741 4.640 0.000 0.000 0.206 360 D C 1.621 177.906 176.300 -0.023 0.000 0.974 360 D CA 0.665 54.682 54.000 0.028 0.000 0.871 360 D CB 0.137 40.997 40.800 0.100 0.000 0.947 360 D HN 0.537 nan 8.370 nan 0.000 0.516 361 L N 0.241 121.439 121.223 -0.042 0.000 2.253 361 L HA 0.046 4.386 4.340 0.000 0.000 0.205 361 L C 1.938 178.525 176.870 -0.473 0.000 1.078 361 L CA 0.241 54.880 54.840 -0.335 0.000 0.805 361 L CB -0.266 41.651 42.059 -0.236 0.000 0.963 361 L HN -0.134 nan 8.230 nan 0.000 0.459 362 N N 0.867 119.526 118.700 -0.068 0.000 2.061 362 N HA -0.153 4.587 4.740 0.000 0.000 0.193 362 N C -0.793 174.760 175.510 0.071 0.000 1.030 362 N CA 1.639 54.763 53.050 0.124 0.000 0.856 362 N CB -1.465 37.095 38.487 0.122 0.000 1.023 362 N HN 0.238 nan 8.380 nan 0.000 0.424 363 P HA -0.025 nan 4.420 nan 0.000 0.218 363 P C 1.701 179.003 177.300 0.003 0.000 1.149 363 P CA 0.567 63.667 63.100 -0.001 0.000 0.817 363 P CB 0.110 31.772 31.700 -0.062 0.000 0.785 364 V N -1.084 118.786 119.914 -0.074 0.000 2.343 364 V HA -0.232 3.888 4.120 0.000 0.000 0.247 364 V C 2.144 178.282 176.094 0.074 0.000 1.051 364 V CA 1.807 64.120 62.300 0.022 0.000 1.036 364 V CB -1.358 30.352 31.823 -0.189 0.000 0.654 364 V HN 0.061 nan 8.190 nan 0.000 0.451 365 F N -1.083 118.924 119.950 0.095 0.000 2.234 365 F HA -0.171 4.356 4.527 0.000 0.000 0.299 365 F C 2.423 178.268 175.800 0.074 0.000 1.087 365 F CA 1.598 59.628 58.000 0.050 0.000 1.340 365 F CB -0.195 38.826 39.000 0.035 0.000 1.031 365 F HN 0.112 nan 8.300 nan 0.000 0.500 366 M N 0.200 119.975 119.600 0.291 0.000 2.193 366 M HA -0.045 4.435 4.480 0.000 0.000 0.265 366 M C 2.284 178.706 176.300 0.203 0.000 1.071 366 M CA 1.572 57.018 55.300 0.244 0.000 1.140 366 M CB -0.124 32.651 32.600 0.293 0.000 1.369 366 M HN 0.093 nan 8.290 nan 0.000 0.423 367 A N -0.086 122.858 122.820 0.206 0.000 2.015 367 A HA -0.098 4.222 4.320 0.000 0.000 0.219 367 A C 2.079 179.833 177.584 0.284 0.000 1.163 367 A CA 1.732 53.886 52.037 0.195 0.000 0.646 367 A CB -0.713 18.345 19.000 0.095 0.000 0.806 367 A HN 0.701 nan 8.150 nan 0.000 0.448 368 S N -1.775 114.102 115.700 0.295 0.000 2.548 368 S HA 0.382 4.852 4.470 0.000 0.000 0.215 368 S C 1.237 175.890 174.600 0.088 0.000 0.976 368 S CA 0.810 59.112 58.200 0.170 0.000 0.908 368 S CB -0.450 62.711 63.200 -0.064 0.000 0.781 368 S HN 1.861 nan 8.310 nan 0.000 0.519 369 G N 1.772 110.634 108.800 0.103 0.000 2.359 369 G HA2 -0.223 3.737 3.960 0.000 0.000 0.298 369 G HA3 -0.223 3.737 3.960 0.000 0.000 0.298 369 G C -0.033 174.869 174.900 0.003 0.000 1.030 369 G CA 0.255 45.385 45.100 0.050 0.000 1.149 369 G HN 0.521 nan 8.290 nan 0.000 0.512 370 T N 0.947 115.507 114.554 0.009 0.000 2.888 370 T HA 0.251 4.601 4.350 0.000 0.000 0.301 370 T C 0.985 175.598 174.700 -0.145 0.000 1.001 370 T CA 0.317 62.376 62.100 -0.068 0.000 1.147 370 T CB 0.614 69.427 68.868 -0.092 0.000 0.931 370 T HN 0.404 nan 8.240 nan 0.000 0.541 371 K N 3.836 124.151 120.400 -0.141 0.000 2.310 371 K HA 0.257 4.577 4.320 0.000 0.000 0.290 371 K C -0.345 176.139 176.600 -0.194 0.000 1.077 371 K CA -0.221 55.977 56.287 -0.148 0.000 0.922 371 K CB 0.414 32.852 32.500 -0.104 0.000 1.057 371 K HN 0.473 nan 8.250 nan 0.000 0.479 372 L N 3.530 124.612 121.223 -0.234 0.000 2.261 372 L HA 0.187 4.527 4.340 0.000 0.000 0.289 372 L C 0.184 176.962 176.870 -0.155 0.000 1.059 372 L CA -0.531 54.164 54.840 -0.242 0.000 0.816 372 L CB 0.862 42.696 42.059 -0.376 0.000 1.191 372 L HN 0.498 nan 8.230 nan 0.000 0.431 373 T N 4.996 119.479 114.554 -0.118 0.000 2.761 373 T HA 0.538 4.888 4.350 0.000 0.000 0.296 373 T C 0.085 174.749 174.700 -0.060 0.000 0.934 373 T CA 0.078 62.130 62.100 -0.080 0.000 1.091 373 T CB 0.483 69.308 68.868 -0.071 0.000 0.896 373 T HN 0.286 nan 8.240 nan 0.000 0.515 374 I N 3.168 123.714 120.570 -0.040 0.000 2.545 374 I HA 0.606 4.776 4.170 0.000 0.000 0.292 374 I C -0.547 175.560 176.117 -0.017 0.000 1.040 374 I CA -1.037 60.252 61.300 -0.018 0.000 1.068 374 I CB 2.162 40.167 38.000 0.008 0.000 1.251 374 I HN 0.272 nan 8.210 nan 0.000 0.424 375 V N 3.708 123.613 119.914 -0.016 0.000 2.962 375 V HA 0.692 4.812 4.120 0.000 0.000 0.313 375 V C -0.375 175.709 176.094 -0.017 0.000 1.099 375 V CA -0.419 61.870 62.300 -0.018 0.000 0.971 375 V CB 2.417 34.228 31.823 -0.020 0.000 1.028 375 V HN 0.910 nan 8.190 nan 0.000 0.430 376 S N 2.515 118.205 115.700 -0.018 0.000 2.697 376 S HA 0.627 5.097 4.470 0.000 0.000 0.289 376 S C -0.511 174.077 174.600 -0.019 0.000 1.149 376 S CA -0.936 57.252 58.200 -0.020 0.000 0.850 376 S CB 1.761 64.949 63.200 -0.021 0.000 1.151 376 S HN 0.785 nan 8.310 nan 0.000 0.491 377 R N 0.366 120.853 120.500 -0.021 0.000 2.483 377 R HA 0.395 4.735 4.340 0.000 0.000 0.329 377 R C 1.282 177.571 176.300 -0.019 0.000 0.961 377 R CA 1.564 57.652 56.100 -0.020 0.000 1.041 377 R CB -0.993 29.294 30.300 -0.022 0.000 0.930 377 R HN 1.341 nan 8.270 nan 0.000 0.413 378 G N 2.585 111.375 108.800 -0.017 0.000 3.642 378 G HA2 -0.324 3.636 3.960 0.000 0.000 0.205 378 G HA3 -0.324 3.636 3.960 0.000 0.000 0.205 378 G C 0.077 174.968 174.900 -0.015 0.000 1.526 378 G CA 0.030 45.121 45.100 -0.016 0.000 1.097 378 G HN 0.828 nan 8.290 nan 0.000 0.596 379 T N -0.787 113.758 114.554 -0.016 0.000 2.904 379 T HA 0.616 4.966 4.350 0.000 0.000 0.290 379 T C 0.017 174.707 174.700 -0.016 0.000 1.018 379 T CA 0.605 62.696 62.100 -0.015 0.000 1.075 379 T CB 2.019 70.878 68.868 -0.015 0.000 0.986 379 T HN 0.892 nan 8.240 nan 0.000 0.523 380 R N 1.895 122.385 120.500 -0.017 0.000 2.518 380 R HA 0.404 4.744 4.340 0.000 0.000 0.296 380 R C -0.613 175.675 176.300 -0.020 0.000 1.080 380 R CA -0.815 55.274 56.100 -0.019 0.000 0.922 380 R CB 1.014 31.301 30.300 -0.021 0.000 1.184 380 R HN 0.982 nan 8.270 nan 0.000 0.445 381 R N 1.600 122.088 120.500 -0.021 0.000 2.740 381 R HA 0.562 4.903 4.340 0.000 0.000 0.282 381 R C -1.367 174.913 176.300 -0.033 0.000 0.969 381 R CA -0.891 55.195 56.100 -0.022 0.000 0.918 381 R CB 2.257 32.548 30.300 -0.015 0.000 1.175 381 R HN 0.296 nan 8.270 nan 0.000 0.464 382 T N 2.149 116.680 114.554 -0.038 0.000 2.864 382 T HA 0.341 4.691 4.350 0.000 0.000 0.299 382 T C -0.522 174.142 174.700 -0.061 0.000 1.011 382 T CA -0.713 61.354 62.100 -0.056 0.000 0.975 382 T CB 1.202 70.037 68.868 -0.054 0.000 0.962 382 T HN 0.535 nan 8.240 nan 0.000 0.448 383 V N 1.804 121.667 119.914 -0.086 0.000 2.604 383 V HA 0.783 4.903 4.120 0.000 0.000 0.305 383 V C -2.961 173.056 176.094 -0.128 0.000 1.043 383 V CA -3.274 58.973 62.300 -0.088 0.000 0.888 383 V CB 1.538 33.320 31.823 -0.067 0.000 0.995 383 V HN 0.425 nan 8.190 nan 0.000 0.429 384 P HA 0.176 nan 4.420 nan 0.000 0.268 384 P C -0.183 177.039 177.300 -0.130 0.000 1.204 384 P CA -0.116 62.928 63.100 -0.094 0.000 0.768 384 P CB 0.482 32.158 31.700 -0.039 0.000 0.842 385 M N 3.851 123.348 119.600 -0.171 0.000 2.238 385 M HA 0.122 4.603 4.480 0.000 0.000 0.347 385 M C -0.073 176.218 176.300 -0.015 0.000 1.173 385 M CA 0.896 56.072 55.300 -0.207 0.000 1.147 385 M CB 0.190 32.651 32.600 -0.233 0.000 1.547 385 M HN 0.486 nan 8.290 nan 0.000 0.455 386 D N 2.541 122.960 120.400 0.031 0.000 2.768 386 D HA 0.069 4.709 4.640 0.000 0.000 0.327 386 D C 0.528 176.933 176.300 0.175 0.000 1.302 386 D CA -0.375 53.706 54.000 0.135 0.000 0.897 386 D CB -0.044 40.816 40.800 0.099 0.000 1.420 386 D HN 0.800 nan 8.370 nan 0.000 0.494 387 H N -0.927 118.247 119.070 0.173 0.000 2.456 387 H HA -0.106 4.450 4.556 0.000 0.000 0.296 387 H C 1.327 176.768 175.328 0.189 0.000 1.079 387 H CA 2.183 58.357 56.048 0.210 0.000 1.322 387 H CB -0.943 28.917 29.762 0.163 0.000 1.388 387 H HN 0.506 nan 8.280 nan 0.000 0.538 388 T N -2.140 112.118 114.554 -0.493 0.000 2.995 388 T HA -0.140 4.210 4.350 0.000 0.000 0.269 388 T C 1.762 176.405 174.700 -0.096 0.000 1.091 388 T CA 0.502 62.422 62.100 -0.300 0.000 1.128 388 T CB -0.988 67.697 68.868 -0.305 0.000 0.891 388 T HN 0.288 nan 8.240 nan 0.000 0.492 389 F N 1.392 121.192 119.950 -0.250 0.000 2.604 389 F HA 0.343 4.870 4.527 0.000 0.000 0.298 389 F C -0.188 175.250 175.800 -0.604 0.000 1.131 389 F CA -0.611 57.135 58.000 -0.422 0.000 1.457 389 F CB -0.116 38.570 39.000 -0.524 0.000 1.095 389 F HN 0.126 nan 8.300 nan 0.000 0.574 390 F N 1.035 120.993 119.950 0.014 0.000 2.453 390 F HA 0.337 4.864 4.527 0.000 0.000 0.358 390 F C -1.769 174.022 175.800 -0.015 0.000 1.129 390 F CA -2.078 55.902 58.000 -0.034 0.000 1.200 390 F CB 0.374 39.419 39.000 0.076 0.000 1.431 390 F HN -0.187 nan 8.300 nan 0.000 0.503 391 P HA -0.097 nan 4.420 nan 0.000 0.214 391 P C 0.384 177.737 177.300 0.088 0.000 1.162 391 P CA 1.220 64.345 63.100 0.041 0.000 0.879 391 P CB 0.298 31.987 31.700 -0.019 0.000 0.786 392 S N -3.591 112.166 115.700 0.095 0.000 2.776 392 S HA 0.352 4.823 4.470 0.000 0.000 0.292 392 S C -1.106 173.588 174.600 0.157 0.000 1.187 392 S CA -0.916 57.357 58.200 0.122 0.000 0.834 392 S CB -0.039 63.220 63.200 0.097 0.000 1.199 392 S HN -0.026 nan 8.310 nan 0.000 0.514 393 Y N 2.869 123.197 120.300 0.047 0.000 2.804 393 Y HA 0.227 4.778 4.550 0.000 0.000 0.338 393 Y C 1.303 177.231 175.900 0.046 0.000 1.252 393 Y CA 0.726 58.850 58.100 0.040 0.000 1.576 393 Y CB -0.191 38.288 38.460 0.031 0.000 1.223 393 Y HN 0.814 nan 8.280 nan 0.000 0.536 394 R N 2.578 122.864 120.500 -0.356 0.000 3.770 394 R HA -0.248 4.093 4.340 0.000 0.000 0.305 394 R C -0.579 175.636 176.300 -0.141 0.000 1.184 394 R CA 1.121 57.004 56.100 -0.363 0.000 0.823 394 R CB -1.381 28.512 30.300 -0.678 0.000 1.285 394 R HN 0.745 nan 8.270 nan 0.000 0.499 395 K N 0.514 120.892 120.400 -0.038 0.000 2.375 395 K HA 0.438 4.758 4.320 0.000 0.000 0.249 395 K C 0.176 176.750 176.600 -0.044 0.000 0.942 395 K CA -0.192 56.071 56.287 -0.040 0.000 0.806 395 K CB 1.652 34.131 32.500 -0.035 0.000 1.227 395 K HN 0.116 nan 8.250 nan 0.000 0.430 396 T N -0.862 113.570 114.554 -0.204 0.000 2.883 396 T HA 0.352 4.702 4.350 0.000 0.000 0.284 396 T C -0.188 174.149 174.700 -0.605 0.000 1.041 396 T CA -0.835 60.914 62.100 -0.586 0.000 1.007 396 T CB 0.771 69.218 68.868 -0.701 0.000 1.220 396 T HN 0.296 nan 8.240 nan 0.000 0.552 397 L N 0.835 121.480 121.223 -0.963 0.000 2.968 397 L HA 0.470 4.810 4.340 0.000 0.000 0.235 397 L C -0.658 176.056 176.870 -0.260 0.000 1.323 397 L CA -0.272 54.289 54.840 -0.465 0.000 1.159 397 L CB -1.393 40.473 42.059 -0.320 0.000 1.523 397 L HN 0.509 nan 8.230 nan 0.000 0.468 398 L N -0.145 120.936 121.223 -0.236 0.000 2.325 398 L HA 0.504 4.844 4.340 0.000 0.000 0.279 398 L C 1.008 177.831 176.870 -0.079 0.000 1.054 398 L CA -0.587 54.195 54.840 -0.097 0.000 0.804 398 L CB 1.372 43.389 42.059 -0.069 0.000 1.200 398 L HN 0.332 nan 8.230 nan 0.000 0.436 399 G N 1.972 110.744 108.800 -0.048 0.000 2.569 399 G HA2 0.210 4.170 3.960 0.000 0.000 0.249 399 G HA3 0.210 4.170 3.960 0.000 0.000 0.249 399 G C -1.470 173.406 174.900 -0.039 0.000 1.216 399 G CA -0.831 44.245 45.100 -0.041 0.000 0.845 399 G HN 0.534 nan 8.290 nan 0.000 0.568 400 P HA -0.068 nan 4.420 nan 0.000 0.223 400 P C 0.727 178.009 177.300 -0.030 0.000 1.144 400 P CA 1.147 64.228 63.100 -0.031 0.000 0.783 400 P CB 0.462 32.149 31.700 -0.023 0.000 0.771 401 E N -0.848 119.335 120.200 -0.029 0.000 2.476 401 E HA 0.077 4.427 4.350 0.000 0.000 0.199 401 E C 0.374 176.957 176.600 -0.028 0.000 1.021 401 E CA -0.047 56.336 56.400 -0.028 0.000 0.907 401 E CB 0.162 29.845 29.700 -0.028 0.000 0.974 401 E HN 0.436 nan 8.360 nan 0.000 0.489 402 E N 0.596 120.780 120.200 -0.027 0.000 2.349 402 E HA 0.370 4.720 4.350 0.000 0.000 0.265 402 E C -0.329 176.257 176.600 -0.024 0.000 1.064 402 E CA -0.490 55.897 56.400 -0.022 0.000 0.886 402 E CB 1.260 30.952 29.700 -0.015 0.000 1.036 402 E HN 0.046 nan 8.360 nan 0.000 0.413 403 I N -1.261 119.297 120.570 -0.020 0.000 2.828 403 I HA 0.372 4.542 4.170 0.000 0.000 0.302 403 I C -1.263 174.849 176.117 -0.009 0.000 1.101 403 I CA -1.304 59.984 61.300 -0.020 0.000 1.031 403 I CB 1.128 39.109 38.000 -0.032 0.000 1.231 403 I HN 0.314 nan 8.210 nan 0.000 0.427 404 L N 4.414 125.636 121.223 -0.002 0.000 2.313 404 L HA 0.380 4.720 4.340 0.000 0.000 0.282 404 L C 0.356 177.215 176.870 -0.018 0.000 1.092 404 L CA 0.036 54.875 54.840 -0.002 0.000 0.831 404 L CB 1.061 43.130 42.059 0.016 0.000 1.159 404 L HN 0.886 nan 8.230 nan 0.000 0.442 405 L N 3.963 125.169 121.223 -0.028 0.000 2.168 405 L HA 0.374 4.714 4.340 0.000 0.000 0.203 405 L C 0.492 177.341 176.870 -0.036 0.000 1.078 405 L CA 1.319 56.142 54.840 -0.029 0.000 0.780 405 L CB -0.021 42.020 42.059 -0.031 0.000 0.939 405 L HN 0.869 nan 8.230 nan 0.000 0.451 406 S N -1.722 113.946 115.700 -0.054 0.000 2.578 406 S HA 0.601 5.071 4.470 0.000 0.000 0.272 406 S C -1.049 173.491 174.600 -0.100 0.000 1.145 406 S CA -0.846 57.317 58.200 -0.062 0.000 0.835 406 S CB 1.056 64.218 63.200 -0.063 0.000 1.104 406 S HN -0.046 nan 8.310 nan 0.000 0.458 407 I N 1.213 121.724 120.570 -0.098 0.000 2.498 407 I HA 0.489 4.659 4.170 0.000 0.000 0.290 407 I C -0.312 175.746 176.117 -0.098 0.000 1.032 407 I CA -0.159 61.041 61.300 -0.167 0.000 1.073 407 I CB 1.997 39.822 38.000 -0.293 0.000 1.251 407 I HN 0.862 nan 8.210 nan 0.000 0.426 408 E N 6.923 127.044 120.200 -0.132 0.000 2.070 408 E HA 0.415 4.765 4.350 0.000 0.000 0.261 408 E C -0.882 175.675 176.600 -0.072 0.000 0.926 408 E CA -0.536 55.803 56.400 -0.101 0.000 0.760 408 E CB 0.703 30.337 29.700 -0.111 0.000 1.133 408 E HN 0.511 nan 8.360 nan 0.000 0.420 409 I N 7.592 128.176 120.570 0.023 0.000 2.494 409 I HA 0.107 4.277 4.170 0.000 0.000 0.289 409 I C -1.821 174.360 176.117 0.106 0.000 1.106 409 I CA -1.609 59.754 61.300 0.105 0.000 1.369 409 I CB 0.302 38.449 38.000 0.245 0.000 1.410 409 I HN 0.339 nan 8.210 nan 0.000 0.523 410 P HA 0.031 nan 4.420 nan 0.000 0.272 410 P C -0.993 176.152 177.300 -0.257 0.000 1.230 410 P CA -0.040 62.989 63.100 -0.119 0.000 0.788 410 P CB 0.443 32.093 31.700 -0.084 0.000 0.949 411 Y N -0.501 119.729 120.300 -0.117 0.000 2.336 411 Y HA 0.110 4.660 4.550 0.000 0.000 0.331 411 Y C 1.849 177.569 175.900 -0.299 0.000 1.211 411 Y CA 0.141 58.056 58.100 -0.307 0.000 1.346 411 Y CB 0.476 38.844 38.460 -0.154 0.000 1.271 411 Y HN 0.276 nan 8.280 nan 0.000 0.538 412 S N 2.369 117.954 115.700 -0.191 0.000 2.564 412 S HA 0.271 4.741 4.470 0.000 0.000 0.278 412 S C 0.161 174.678 174.600 -0.139 0.000 1.333 412 S CA -0.539 57.548 58.200 -0.188 0.000 1.048 412 S CB 0.259 63.323 63.200 -0.227 0.000 0.900 412 S HN 0.584 nan 8.310 nan 0.000 0.505 413 R N 1.337 121.743 120.500 -0.157 0.000 2.602 413 R HA 0.382 4.722 4.340 0.000 0.000 0.237 413 R C -0.277 175.900 176.300 -0.205 0.000 1.219 413 R CA -0.950 55.063 56.100 -0.145 0.000 1.121 413 R CB 0.274 30.509 30.300 -0.107 0.000 1.408 413 R HN 0.550 nan 8.270 nan 0.000 0.559 414 E N 1.939 122.046 120.200 -0.155 0.000 2.360 414 E HA -0.030 4.320 4.350 0.000 0.000 0.269 414 E C -0.441 176.045 176.600 -0.189 0.000 1.022 414 E CA 0.641 56.947 56.400 -0.156 0.000 0.887 414 E CB 0.318 29.970 29.700 -0.081 0.000 0.990 414 E HN 0.542 nan 8.360 nan 0.000 0.426 415 D N 1.346 121.590 120.400 -0.259 0.000 3.077 415 D HA -0.199 4.441 4.640 0.000 0.000 0.212 415 D C -0.026 176.031 176.300 -0.405 0.000 1.125 415 D CA 0.924 54.831 54.000 -0.155 0.000 0.970 415 D CB -0.660 40.172 40.800 0.055 0.000 1.110 415 D HN 0.518 nan 8.370 nan 0.000 0.419 416 E N -0.454 119.316 120.200 -0.717 0.000 2.171 416 E HA 0.576 4.926 4.350 0.000 0.000 0.271 416 E C -0.983 175.083 176.600 -0.890 0.000 0.916 416 E CA -0.466 55.586 56.400 -0.579 0.000 0.774 416 E CB 1.062 30.578 29.700 -0.306 0.000 1.128 416 E HN -0.080 nan 8.360 nan 0.000 0.403 417 F N 3.305 123.220 119.950 -0.059 0.000 2.578 417 F HA 0.510 5.037 4.527 0.000 0.000 0.311 417 F C -0.870 175.057 175.800 0.212 0.000 1.094 417 F CA -0.861 57.150 58.000 0.017 0.000 0.923 417 F CB 1.493 40.426 39.000 -0.112 0.000 1.230 417 F HN 0.375 nan 8.300 nan 0.000 0.450 418 F N 1.159 121.252 119.950 0.239 0.000 2.556 418 F HA 0.719 5.246 4.527 0.000 0.000 0.314 418 F C -0.447 175.407 175.800 0.089 0.000 1.106 418 F CA -0.266 57.817 58.000 0.138 0.000 0.911 418 F CB 1.887 40.878 39.000 -0.014 0.000 1.190 418 F HN 0.380 nan 8.300 nan 0.000 0.448 419 S N 2.462 117.917 115.700 -0.409 0.000 2.599 419 S HA 0.942 5.412 4.470 0.000 0.000 0.287 419 S C -1.408 172.740 174.600 -0.755 0.000 1.105 419 S CA -0.595 57.350 58.200 -0.426 0.000 0.899 419 S CB 1.891 64.965 63.200 -0.209 0.000 1.100 419 S HN 0.856 nan 8.310 nan 0.000 0.482 420 A N 1.730 124.049 122.820 -0.834 0.000 2.422 420 A HA 0.890 5.210 4.320 0.000 0.000 0.302 420 A C -1.677 175.217 177.584 -1.150 0.000 1.041 420 A CA -0.488 51.106 52.037 -0.739 0.000 0.708 420 A CB 0.686 19.498 19.000 -0.313 0.000 1.257 420 A HN 0.596 nan 8.150 nan 0.000 0.414 421 F N 0.696 120.333 119.950 -0.520 0.000 2.613 421 F HA 0.721 5.248 4.527 0.000 0.000 0.314 421 F C 0.205 175.593 175.800 -0.687 0.000 1.075 421 F CA -0.554 56.984 58.000 -0.770 0.000 0.945 421 F CB 2.671 40.763 39.000 -1.514 0.000 1.310 421 F HN 0.653 nan 8.300 nan 0.000 0.467 422 K N 0.420 120.659 120.400 -0.269 0.000 2.527 422 K HA 0.381 4.701 4.320 0.000 0.000 0.260 422 K C -1.520 175.268 176.600 0.314 0.000 0.937 422 K CA -1.105 55.194 56.287 0.021 0.000 0.826 422 K CB 2.314 34.840 32.500 0.044 0.000 1.359 422 K HN 0.666 nan 8.250 nan 0.000 0.434 423 Q N 1.482 121.522 119.800 0.400 0.000 2.271 423 Q HA 0.136 4.476 4.340 0.000 0.000 0.273 423 Q C -0.497 175.681 176.000 0.296 0.000 1.051 423 Q CA -0.009 56.011 55.803 0.362 0.000 0.901 423 Q CB 0.761 29.637 28.738 0.230 0.000 1.174 423 Q HN 0.740 nan 8.270 nan 0.000 0.385 424 A N 4.254 127.270 122.820 0.325 0.000 3.118 424 A HA 0.373 4.693 4.320 0.000 0.000 0.256 424 A C -0.158 177.584 177.584 0.264 0.000 1.667 424 A CA 0.500 52.736 52.037 0.331 0.000 1.338 424 A CB -0.615 18.620 19.000 0.392 0.000 1.127 424 A HN 0.829 nan 8.150 nan 0.000 0.634 425 S N -0.242 115.583 115.700 0.208 0.000 3.241 425 S HA 0.768 5.238 4.470 0.000 0.000 0.305 425 S C -0.587 174.078 174.600 0.109 0.000 1.234 425 S CA -0.290 57.994 58.200 0.141 0.000 1.238 425 S CB 0.716 63.996 63.200 0.134 0.000 1.504 425 S HN 1.361 nan 8.310 nan 0.000 0.508 426 R N -0.305 120.247 120.500 0.086 0.000 5.588 426 R HA 0.291 4.631 4.340 0.000 0.000 0.247 426 R C -1.224 175.097 176.300 0.035 0.000 0.922 426 R CA -0.224 55.911 56.100 0.057 0.000 1.378 426 R CB 0.151 30.466 30.300 0.024 0.000 1.229 426 R HN 0.817 nan 8.270 nan 0.000 0.720 427 R N 1.253 121.771 120.500 0.031 0.000 2.636 427 R HA 0.202 4.542 4.340 0.000 0.000 0.259 427 R C -0.827 175.478 176.300 0.009 0.000 0.970 427 R CA 0.189 56.301 56.100 0.020 0.000 1.107 427 R CB 0.906 31.227 30.300 0.034 0.000 1.687 427 R HN 0.645 nan 8.270 nan 0.000 0.527 428 E N 0.230 120.437 120.200 0.011 0.000 2.336 428 E HA 0.149 4.499 4.350 0.000 0.000 0.267 428 E C -0.578 176.022 176.600 -0.000 0.000 0.906 428 E CA -0.643 55.759 56.400 0.004 0.000 0.781 428 E CB 1.943 31.649 29.700 0.009 0.000 1.261 428 E HN -0.114 nan 8.360 nan 0.000 0.436 429 D N 1.369 121.767 120.400 -0.004 0.000 2.177 429 D HA -0.193 4.447 4.640 0.000 0.000 0.189 429 D C 0.680 176.985 176.300 0.009 0.000 1.002 429 D CA 1.904 55.900 54.000 -0.006 0.000 0.845 429 D CB 0.118 40.922 40.800 0.006 0.000 0.960 429 D HN 0.509 nan 8.370 nan 0.000 0.447 430 D N -0.949 119.472 120.400 0.036 0.000 2.865 430 D HA 0.119 4.760 4.640 0.000 0.000 0.347 430 D C 0.186 176.522 176.300 0.059 0.000 1.498 430 D CA -0.329 53.701 54.000 0.050 0.000 0.787 430 D CB -0.916 39.929 40.800 0.076 0.000 1.190 430 D HN 0.407 nan 8.370 nan 0.000 0.445 431 I N -4.830 115.762 120.570 0.036 0.000 3.042 431 I HA 0.820 4.990 4.170 0.000 0.000 0.310 431 I C 0.277 176.410 176.117 0.028 0.000 1.117 431 I CA -1.197 60.120 61.300 0.028 0.000 1.003 431 I CB 2.332 40.334 38.000 0.003 0.000 1.228 431 I HN -0.069 nan 8.210 nan 0.000 0.443 432 A N 1.854 124.689 122.820 0.026 0.000 2.739 432 A HA -0.194 4.126 4.320 0.000 0.000 0.296 432 A C 0.117 177.730 177.584 0.048 0.000 1.488 432 A CA 1.098 53.153 52.037 0.030 0.000 0.746 432 A CB -1.530 17.488 19.000 0.030 0.000 1.047 432 A HN 0.764 nan 8.150 nan 0.000 0.477 433 K N 0.734 121.165 120.400 0.052 0.000 2.604 433 K HA 0.493 4.813 4.320 0.000 0.000 0.247 433 K C -0.503 176.149 176.600 0.086 0.000 0.956 433 K CA -0.455 55.875 56.287 0.071 0.000 0.896 433 K CB 1.423 33.962 32.500 0.066 0.000 1.131 433 K HN 0.314 nan 8.250 nan 0.000 0.440 434 V N 3.423 123.393 119.914 0.092 0.000 2.479 434 V HA 0.140 4.260 4.120 0.000 0.000 0.281 434 V C 0.546 176.806 176.094 0.277 0.000 1.031 434 V CA 0.131 62.540 62.300 0.181 0.000 1.038 434 V CB 0.936 32.845 31.823 0.144 0.000 0.981 434 V HN 0.773 nan 8.190 nan 0.000 0.478 435 T N 4.986 119.665 114.554 0.208 0.000 2.952 435 T HA 0.633 4.983 4.350 0.000 0.000 0.305 435 T C -0.655 174.039 174.700 -0.011 0.000 1.064 435 T CA -0.374 61.782 62.100 0.093 0.000 1.008 435 T CB 0.989 69.876 68.868 0.032 0.000 1.078 435 T HN 1.076 nan 8.240 nan 0.000 0.459 436 C N 1.877 121.074 119.300 -0.173 0.000 3.080 436 C HA 1.069 5.529 4.460 0.000 0.000 0.307 436 C C 0.301 175.082 174.990 -0.348 0.000 1.311 436 C CA -0.583 58.221 59.018 -0.358 0.000 1.533 436 C CB 0.936 28.296 27.740 -0.632 0.000 1.970 436 C HN 1.148 nan 8.230 nan 0.000 0.467 437 G N 1.126 109.702 108.800 -0.373 0.000 2.571 437 G HA2 0.756 4.716 3.960 0.000 0.000 0.304 437 G HA3 0.756 4.716 3.960 0.000 0.000 0.304 437 G C -1.335 173.193 174.900 -0.620 0.000 1.314 437 G CA -0.739 44.105 45.100 -0.427 0.000 0.975 437 G HN 0.869 nan 8.290 nan 0.000 0.485 438 M N 1.460 120.391 119.600 -1.115 0.000 2.271 438 M HA 0.480 4.960 4.480 0.000 0.000 0.285 438 M C -0.589 174.963 176.300 -1.248 0.000 1.059 438 M CA -0.687 53.928 55.300 -1.141 0.000 0.940 438 M CB 3.382 35.030 32.600 -1.587 0.000 1.636 438 M HN 0.545 nan 8.290 nan 0.000 0.460 439 R N 1.852 122.077 120.500 -0.458 0.000 2.686 439 R HA 0.858 5.199 4.340 0.000 0.000 0.283 439 R C -2.174 174.268 176.300 0.238 0.000 0.978 439 R CA -0.672 55.432 56.100 0.006 0.000 0.897 439 R CB 2.616 33.022 30.300 0.177 0.000 1.192 439 R HN 0.603 nan 8.270 nan 0.000 0.457 440 V N 5.978 126.013 119.914 0.201 0.000 2.612 440 V HA 0.458 4.578 4.120 0.000 0.000 0.301 440 V C -1.638 174.255 176.094 -0.334 0.000 1.059 440 V CA -0.795 61.442 62.300 -0.105 0.000 0.886 440 V CB 1.811 33.399 31.823 -0.392 0.000 1.007 440 V HN 0.725 nan 8.190 nan 0.000 0.426 441 L N 7.649 128.693 121.223 -0.299 0.000 2.298 441 L HA 0.688 5.028 4.340 0.000 0.000 0.284 441 L C -0.845 175.859 176.870 -0.277 0.000 1.013 441 L CA 0.220 54.893 54.840 -0.279 0.000 0.824 441 L CB 1.083 43.073 42.059 -0.115 0.000 1.221 441 L HN 0.569 nan 8.230 nan 0.000 0.418 442 F N 2.316 122.256 119.950 -0.017 0.000 2.380 442 F HA 0.426 4.953 4.527 0.000 0.000 0.321 442 F C 0.742 176.527 175.800 -0.025 0.000 1.103 442 F CA -0.865 57.123 58.000 -0.020 0.000 1.067 442 F CB 0.654 39.648 39.000 -0.010 0.000 1.265 442 F HN 0.388 nan 8.300 nan 0.000 0.517 443 Q N 1.612 121.521 119.800 0.183 0.000 2.395 443 Q HA 0.135 4.475 4.340 0.000 0.000 0.271 443 Q C -2.298 173.754 176.000 0.087 0.000 1.026 443 Q CA -1.849 54.005 55.803 0.086 0.000 0.900 443 Q CB 0.058 28.819 28.738 0.037 0.000 1.266 443 Q HN 0.139 nan 8.270 nan 0.000 0.430 444 P HA -0.043 nan 4.420 nan 0.000 0.260 444 P C 0.653 177.982 177.300 0.047 0.000 1.185 444 P CA 1.277 64.404 63.100 0.045 0.000 0.763 444 P CB 0.176 31.892 31.700 0.027 0.000 0.776 445 G N 2.314 111.146 108.800 0.052 0.000 2.245 445 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 445 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 445 G C 0.509 175.426 174.900 0.028 0.000 0.985 445 G CA 0.558 45.682 45.100 0.040 0.000 0.625 445 G HN 0.802 nan 8.290 nan 0.000 0.536 446 S N -0.825 114.892 115.700 0.028 0.000 2.738 446 S HA 0.766 5.237 4.470 0.000 0.000 0.284 446 S C 0.974 175.480 174.600 -0.156 0.000 1.146 446 S CA -0.123 58.077 58.200 0.001 0.000 0.997 446 S CB 1.406 64.625 63.200 0.031 0.000 1.081 446 S HN 0.247 nan 8.310 nan 0.000 0.553 447 M N 0.576 120.063 119.600 -0.188 0.000 2.560 447 M HA 0.265 4.745 4.480 0.000 0.000 0.297 447 M C 0.298 176.369 176.300 -0.382 0.000 1.201 447 M CA 0.023 55.015 55.300 -0.514 0.000 0.973 447 M CB 0.189 32.702 32.600 -0.146 0.000 1.401 447 M HN 0.696 nan 8.290 nan 0.000 0.497 448 Q N 1.937 121.558 119.800 -0.300 0.000 2.340 448 Q HA 0.333 4.673 4.340 0.000 0.000 0.259 448 Q C -0.709 175.391 176.000 0.166 0.000 0.964 448 Q CA -0.429 55.140 55.803 -0.389 0.000 0.900 448 Q CB 1.681 29.957 28.738 -0.771 0.000 1.228 448 Q HN 0.098 nan 8.270 nan 0.000 0.449 449 V N 5.106 125.208 119.914 0.314 0.000 2.644 449 V HA -0.137 3.983 4.120 0.000 0.000 0.305 449 V C 1.117 177.290 176.094 0.131 0.000 1.053 449 V CA 1.022 63.509 62.300 0.312 0.000 1.186 449 V CB 0.728 32.748 31.823 0.329 0.000 0.895 449 V HN 0.875 nan 8.190 nan 0.000 0.490 450 K N 3.334 123.780 120.400 0.076 0.000 2.325 450 K HA 0.241 4.561 4.320 0.000 0.000 0.203 450 K C 0.361 176.986 176.600 0.041 0.000 1.128 450 K CA 0.215 56.529 56.287 0.046 0.000 0.931 450 K CB 0.599 33.118 32.500 0.032 0.000 1.125 450 K HN 0.820 nan 8.250 nan 0.000 0.487 451 E N 0.651 120.864 120.200 0.021 0.000 2.293 451 E HA 0.371 4.721 4.350 0.000 0.000 0.270 451 E C -1.881 174.757 176.600 0.062 0.000 0.879 451 E CA -0.809 55.617 56.400 0.043 0.000 0.756 451 E CB 2.647 32.368 29.700 0.034 0.000 1.208 451 E HN 0.016 nan 8.360 nan 0.000 0.428 452 L N 1.783 123.077 121.223 0.119 0.000 2.438 452 L HA 0.784 5.124 4.340 0.000 0.000 0.270 452 L C -1.803 175.166 176.870 0.164 0.000 0.972 452 L CA -0.368 54.587 54.840 0.192 0.000 0.831 452 L CB 1.849 44.079 42.059 0.284 0.000 1.273 452 L HN 0.668 nan 8.230 nan 0.000 0.405 453 A N 6.080 128.996 122.820 0.160 0.000 2.375 453 A HA 0.800 5.120 4.320 0.000 0.000 0.295 453 A C -1.720 175.908 177.584 0.073 0.000 1.066 453 A CA -0.367 51.739 52.037 0.116 0.000 0.722 453 A CB 0.959 20.022 19.000 0.105 0.000 1.206 453 A HN 0.631 nan 8.150 nan 0.000 0.435 454 L N 2.298 123.581 121.223 0.101 0.000 2.372 454 L HA 0.486 4.826 4.340 0.000 0.000 0.273 454 L C -0.931 176.004 176.870 0.108 0.000 0.989 454 L CA -0.446 54.438 54.840 0.072 0.000 0.841 454 L CB 1.594 43.798 42.059 0.241 0.000 1.225 454 L HN 0.702 nan 8.230 nan 0.000 0.414 455 C N 2.170 121.439 119.300 -0.051 0.000 2.456 455 C HA 0.737 5.197 4.460 0.000 0.000 0.325 455 C C -0.573 174.359 174.990 -0.096 0.000 1.217 455 C CA -0.965 58.087 59.018 0.057 0.000 1.687 455 C CB 1.067 28.852 27.740 0.076 0.000 2.270 455 C HN 0.527 nan 8.230 nan 0.000 0.499 456 Y N 0.284 120.616 120.300 0.054 0.000 2.512 456 Y HA 0.664 5.214 4.550 0.000 0.000 0.348 456 Y C 0.600 176.517 175.900 0.029 0.000 0.990 456 Y CA -0.167 57.963 58.100 0.049 0.000 1.033 456 Y CB 1.931 40.425 38.460 0.056 0.000 1.259 456 Y HN 0.885 nan 8.280 nan 0.000 0.461 457 G N -0.479 108.422 108.800 0.169 0.000 2.489 457 G HA2 0.477 4.437 3.960 0.000 0.000 0.327 457 G HA3 0.477 4.437 3.960 0.000 0.000 0.327 457 G C 0.502 175.474 174.900 0.120 0.000 1.189 457 G CA -0.575 44.582 45.100 0.095 0.000 0.962 457 G HN 1.302 nan 8.290 nan 0.000 0.486 458 G N -0.381 108.463 108.800 0.072 0.000 2.148 458 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 458 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 458 G C 0.894 175.818 174.900 0.041 0.000 0.981 458 G CA 0.950 46.086 45.100 0.059 0.000 0.670 458 G HN 0.515 nan 8.290 nan 0.000 0.528 459 M N -0.889 118.736 119.600 0.041 0.000 2.279 459 M HA 0.605 5.085 4.480 0.000 0.000 0.299 459 M C 0.927 177.226 176.300 -0.003 0.000 0.970 459 M CA 0.942 56.242 55.300 0.001 0.000 1.065 459 M CB 0.449 33.033 32.600 -0.028 0.000 1.669 459 M HN 0.990 nan 8.290 nan 0.000 0.582 460 A N 0.746 123.577 122.820 0.018 0.000 2.534 460 A HA 0.546 4.866 4.320 0.000 0.000 0.300 460 A C -0.782 176.819 177.584 0.029 0.000 1.223 460 A CA -0.323 51.725 52.037 0.019 0.000 0.666 460 A CB 0.244 19.265 19.000 0.035 0.000 1.316 460 A HN 0.250 nan 8.150 nan 0.000 0.468 461 D N -0.302 120.121 120.400 0.038 0.000 2.324 461 D HA 0.194 4.834 4.640 0.000 0.000 0.235 461 D C 0.485 176.889 176.300 0.173 0.000 1.095 461 D CA 0.242 54.289 54.000 0.078 0.000 0.871 461 D CB -0.113 40.688 40.800 0.001 0.000 0.906 461 D HN 0.646 nan 8.370 nan 0.000 0.522 462 R N -2.343 118.210 120.500 0.088 0.000 2.716 462 R HA 0.397 4.737 4.340 0.000 0.000 0.271 462 R C -1.258 175.026 176.300 -0.027 0.000 1.028 462 R CA -0.857 55.252 56.100 0.016 0.000 0.883 462 R CB -0.029 30.324 30.300 0.088 0.000 1.250 462 R HN -0.169 nan 8.270 nan 0.000 0.465 463 T N 2.787 117.229 114.554 -0.186 0.000 2.908 463 T HA 0.278 4.628 4.350 0.000 0.000 0.301 463 T C 0.592 175.352 174.700 0.101 0.000 1.019 463 T CA 0.142 62.191 62.100 -0.086 0.000 1.152 463 T CB -0.273 68.447 68.868 -0.246 0.000 0.966 463 T HN 0.445 nan 8.240 nan 0.000 0.540 464 I N -0.871 119.791 120.570 0.153 0.000 2.828 464 I HA 0.785 4.955 4.170 0.000 0.000 0.302 464 I C -0.211 176.034 176.117 0.214 0.000 1.101 464 I CA -1.119 60.297 61.300 0.192 0.000 1.031 464 I CB 2.411 40.494 38.000 0.139 0.000 1.231 464 I HN 0.480 nan 8.210 nan 0.000 0.427 465 S N 2.591 118.407 115.700 0.192 0.000 2.509 465 S HA 0.719 5.189 4.470 0.000 0.000 0.297 465 S C 0.265 174.926 174.600 0.102 0.000 1.118 465 S CA -0.415 57.883 58.200 0.162 0.000 1.074 465 S CB 1.562 64.848 63.200 0.144 0.000 1.038 465 S HN 0.932 nan 8.310 nan 0.000 0.498 466 A N 5.880 128.779 122.820 0.132 0.000 3.029 466 A HA 0.307 4.627 4.320 0.000 0.000 0.251 466 A C 1.326 178.925 177.584 0.025 0.000 1.749 466 A CA -0.270 51.807 52.037 0.067 0.000 1.386 466 A CB -1.021 18.035 19.000 0.092 0.000 1.043 466 A HN 0.949 nan 8.150 nan 0.000 0.638 467 L N -0.118 121.095 121.223 -0.017 0.000 1.989 467 L HA -0.233 4.107 4.340 0.000 0.000 0.211 467 L C 2.723 179.577 176.870 -0.026 0.000 1.071 467 L CA 2.043 56.856 54.840 -0.045 0.000 0.749 467 L CB -0.303 41.668 42.059 -0.147 0.000 0.890 467 L HN 0.689 nan 8.230 nan 0.000 0.431 468 K N -0.629 119.752 120.400 -0.032 0.000 2.063 468 K HA -0.183 4.138 4.320 0.000 0.000 0.208 468 K C 1.986 178.575 176.600 -0.018 0.000 1.048 468 K CA 1.981 58.254 56.287 -0.024 0.000 0.928 468 K CB -0.051 32.433 32.500 -0.028 0.000 0.713 468 K HN 0.269 nan 8.250 nan 0.000 0.442 469 T N 0.425 114.964 114.554 -0.025 0.000 2.643 469 T HA -0.151 4.199 4.350 0.000 0.000 0.264 469 T C 1.934 176.628 174.700 -0.009 0.000 1.045 469 T CA 2.322 64.401 62.100 -0.036 0.000 1.155 469 T CB -0.617 68.212 68.868 -0.064 0.000 0.863 469 T HN 0.598 nan 8.240 nan 0.000 0.420 470 T N 0.276 114.843 114.554 0.021 0.000 2.833 470 T HA -0.151 4.199 4.350 0.000 0.000 0.269 470 T C 2.001 176.742 174.700 0.067 0.000 1.054 470 T CA 1.235 63.375 62.100 0.067 0.000 1.135 470 T CB -0.385 68.542 68.868 0.099 0.000 0.869 470 T HN 0.104 nan 8.240 nan 0.000 0.466 471 Q N 1.655 121.481 119.800 0.043 0.000 2.061 471 Q HA 0.003 4.343 4.340 0.000 0.000 0.204 471 Q C 2.206 178.231 176.000 0.042 0.000 0.984 471 Q CA 1.668 57.495 55.803 0.040 0.000 0.846 471 Q CB -0.484 28.267 28.738 0.023 0.000 0.902 471 Q HN 0.620 nan 8.270 nan 0.000 0.421 472 K N -0.592 119.825 120.400 0.028 0.000 2.519 472 K HA -0.124 4.196 4.320 0.000 0.000 0.196 472 K C 0.731 177.356 176.600 0.041 0.000 1.041 472 K CA 0.740 57.042 56.287 0.025 0.000 0.954 472 K CB 0.300 32.803 32.500 0.005 0.000 0.774 472 K HN 0.169 nan 8.250 nan 0.000 0.480 473 Q N -0.067 119.770 119.800 0.062 0.000 2.217 473 Q HA 0.165 4.505 4.340 0.000 0.000 0.217 473 Q C -0.039 176.032 176.000 0.119 0.000 0.844 473 Q CA -0.023 55.837 55.803 0.095 0.000 0.957 473 Q CB 0.543 29.352 28.738 0.119 0.000 1.127 473 Q HN 0.260 nan 8.270 nan 0.000 0.503 474 L N 2.465 123.744 121.223 0.093 0.000 2.559 474 L HA -0.073 4.267 4.340 0.000 0.000 0.274 474 L C 0.891 177.803 176.870 0.070 0.000 1.205 474 L CA 0.756 55.647 54.840 0.084 0.000 0.907 474 L CB -0.079 42.019 42.059 0.065 0.000 1.153 474 L HN 0.406 nan 8.230 nan 0.000 0.490 475 S N 1.022 116.755 115.700 0.055 0.000 3.476 475 S HA -0.218 4.252 4.470 0.000 0.000 0.309 475 S C 0.154 174.748 174.600 -0.011 0.000 1.222 475 S CA 1.206 59.401 58.200 -0.008 0.000 0.922 475 S CB -1.365 61.837 63.200 0.003 0.000 1.023 475 S HN 0.724 nan 8.310 nan 0.000 0.591 476 K N 0.319 120.759 120.400 0.066 0.000 2.120 476 K HA 0.751 5.071 4.320 0.000 0.000 0.245 476 K C 0.152 176.815 176.600 0.104 0.000 1.024 476 K CA -0.287 56.086 56.287 0.143 0.000 0.906 476 K CB 0.155 32.754 32.500 0.165 0.000 1.051 476 K HN 0.261 nan 8.250 nan 0.000 0.491 477 F N 0.431 120.487 119.950 0.175 0.000 2.399 477 F HA 0.226 4.753 4.527 0.000 0.000 0.328 477 F C 0.181 176.150 175.800 0.282 0.000 1.084 477 F CA -0.441 57.681 58.000 0.205 0.000 1.053 477 F CB 0.777 39.849 39.000 0.119 0.000 1.209 477 F HN 0.365 nan 8.300 nan 0.000 0.502 478 W N 6.163 127.621 121.300 0.263 0.000 2.581 478 W HA 0.136 4.796 4.660 0.000 0.000 0.359 478 W C -0.862 175.832 176.519 0.291 0.000 1.167 478 W CA -0.030 57.479 57.345 0.273 0.000 1.517 478 W CB -0.114 29.420 29.460 0.123 0.000 1.519 478 W HN 0.769 nan 8.180 nan 0.000 0.431 479 N N 0.956 119.809 118.700 0.256 0.000 3.364 479 N HA 0.061 4.801 4.740 0.000 0.000 0.294 479 N C 0.528 176.127 175.510 0.147 0.000 1.562 479 N CA -0.529 52.682 53.050 0.268 0.000 0.862 479 N CB 0.261 38.858 38.487 0.183 0.000 1.691 479 N HN 0.028 nan 8.380 nan 0.000 0.572 480 E N 0.401 120.676 120.200 0.125 0.000 2.108 480 E HA -0.313 4.037 4.350 0.000 0.000 0.203 480 E C 1.393 177.935 176.600 -0.096 0.000 1.022 480 E CA 2.399 58.795 56.400 -0.007 0.000 0.823 480 E CB -0.128 29.590 29.700 0.031 0.000 0.744 480 E HN 0.622 nan 8.360 nan 0.000 0.456 481 K N -0.090 120.284 120.400 -0.042 0.000 2.057 481 K HA -0.086 4.234 4.320 0.000 0.000 0.206 481 K C 2.258 178.805 176.600 -0.088 0.000 1.050 481 K CA 1.396 57.653 56.287 -0.050 0.000 0.935 481 K CB -0.716 31.781 32.500 -0.004 0.000 0.715 481 K HN 0.279 nan 8.250 nan 0.000 0.439 482 L N 0.393 121.562 121.223 -0.090 0.000 2.012 482 L HA -0.133 4.207 4.340 0.000 0.000 0.210 482 L C 2.162 178.888 176.870 -0.239 0.000 1.073 482 L CA 1.441 56.200 54.840 -0.135 0.000 0.748 482 L CB -0.605 41.365 42.059 -0.148 0.000 0.891 482 L HN 0.350 nan 8.230 nan 0.000 0.431 483 L N -0.363 120.617 121.223 -0.404 0.000 1.990 483 L HA -0.296 4.044 4.340 0.000 0.000 0.213 483 L C 2.513 179.239 176.870 -0.240 0.000 1.072 483 L CA 1.941 56.524 54.840 -0.428 0.000 0.755 483 L CB -0.886 40.703 42.059 -0.783 0.000 0.889 483 L HN 0.423 nan 8.230 nan 0.000 0.432 484 Q N -0.835 118.841 119.800 -0.207 0.000 2.364 484 Q HA -0.160 4.180 4.340 0.000 0.000 0.207 484 Q C 1.451 177.368 176.000 -0.138 0.000 0.970 484 Q CA 1.478 57.188 55.803 -0.155 0.000 0.888 484 Q CB -0.088 28.576 28.738 -0.124 0.000 0.951 484 Q HN 0.654 nan 8.270 nan 0.000 0.469 485 D N -0.809 119.505 120.400 -0.143 0.000 2.323 485 D HA -0.036 4.604 4.640 0.000 0.000 0.218 485 D C 2.005 178.205 176.300 -0.166 0.000 0.973 485 D CA 0.255 54.181 54.000 -0.124 0.000 0.890 485 D CB 0.016 40.766 40.800 -0.084 0.000 1.011 485 D HN -0.068 nan 8.370 nan 0.000 0.499 486 V N 0.742 120.508 119.914 -0.247 0.000 2.255 486 V HA -0.302 3.818 4.120 0.000 0.000 0.247 486 V C 2.498 178.389 176.094 -0.338 0.000 1.051 486 V CA 1.475 63.543 62.300 -0.387 0.000 1.018 486 V CB -0.569 30.752 31.823 -0.837 0.000 0.641 486 V HN 0.321 nan 8.190 nan 0.000 0.445 487 C N 0.231 119.360 119.300 -0.285 0.000 2.413 487 C HA -0.133 4.327 4.460 0.000 0.000 0.277 487 C C 3.121 178.021 174.990 -0.149 0.000 1.228 487 C CA 0.762 59.669 59.018 -0.185 0.000 1.731 487 C CB -1.497 26.165 27.740 -0.130 0.000 2.042 487 C HN 0.645 nan 8.230 nan 0.000 0.468 488 A N 0.939 123.678 122.820 -0.135 0.000 1.917 488 A HA -0.048 4.272 4.320 0.000 0.000 0.219 488 A C 2.380 179.901 177.584 -0.105 0.000 1.182 488 A CA 2.422 54.395 52.037 -0.107 0.000 0.633 488 A CB -1.374 17.570 19.000 -0.093 0.000 0.819 488 A HN 0.587 nan 8.150 nan 0.000 0.448 489 G N -0.274 108.455 108.800 -0.119 0.000 2.480 489 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 489 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 489 G C 1.578 176.405 174.900 -0.122 0.000 1.200 489 G CA 1.083 46.116 45.100 -0.112 0.000 0.782 489 G HN 0.438 nan 8.290 nan 0.000 0.554 490 L N 0.753 121.883 121.223 -0.155 0.000 2.017 490 L HA -0.095 4.245 4.340 0.000 0.000 0.208 490 L C 3.475 180.250 176.870 -0.158 0.000 1.073 490 L CA 1.134 55.873 54.840 -0.170 0.000 0.745 490 L CB -0.633 41.313 42.059 -0.188 0.000 0.894 490 L HN 0.319 nan 8.230 nan 0.000 0.432 491 A N -0.394 122.345 122.820 -0.135 0.000 1.948 491 A HA -0.289 4.031 4.320 0.000 0.000 0.220 491 A C 2.286 179.810 177.584 -0.101 0.000 1.177 491 A CA 2.255 54.223 52.037 -0.115 0.000 0.636 491 A CB -0.501 18.440 19.000 -0.098 0.000 0.815 491 A HN 0.547 nan 8.150 nan 0.000 0.449 492 E N -0.894 119.250 120.200 -0.094 0.000 2.042 492 E HA -0.146 4.204 4.350 0.000 0.000 0.189 492 E C 2.096 178.651 176.600 -0.075 0.000 0.974 492 E CA 0.840 57.195 56.400 -0.076 0.000 0.806 492 E CB -0.188 29.472 29.700 -0.066 0.000 0.769 492 E HN 0.719 nan 8.360 nan 0.000 0.451 493 E N 0.317 120.467 120.200 -0.083 0.000 2.110 493 E HA -0.132 4.219 4.350 0.000 0.000 0.193 493 E C 1.512 178.061 176.600 -0.086 0.000 0.988 493 E CA 0.791 57.147 56.400 -0.074 0.000 0.804 493 E CB 0.091 29.748 29.700 -0.072 0.000 0.745 493 E HN 0.276 nan 8.360 nan 0.000 0.458 494 L N 1.789 122.937 121.223 -0.125 0.000 2.728 494 L HA 0.173 4.513 4.340 0.000 0.000 0.235 494 L C 0.606 177.402 176.870 -0.124 0.000 1.197 494 L CA -0.557 54.193 54.840 -0.149 0.000 0.992 494 L CB 0.146 42.044 42.059 -0.269 0.000 1.263 494 L HN 0.033 nan 8.230 nan 0.000 0.484 495 S N 0.531 116.175 115.700 -0.094 0.000 2.585 495 S HA 0.506 4.977 4.470 0.000 0.000 0.273 495 S C -0.321 174.242 174.600 -0.062 0.000 1.339 495 S CA -0.430 57.723 58.200 -0.078 0.000 1.028 495 S CB 1.198 64.360 63.200 -0.064 0.000 0.906 495 S HN 0.203 nan 8.310 nan 0.000 0.528 496 L N 2.251 123.440 121.223 -0.055 0.000 2.342 496 L HA 0.511 4.851 4.340 0.000 0.000 0.271 496 L C 0.460 177.310 176.870 -0.034 0.000 1.008 496 L CA -0.810 54.004 54.840 -0.043 0.000 0.818 496 L CB 2.292 44.325 42.059 -0.044 0.000 1.296 496 L HN 0.966 nan 8.230 nan 0.000 0.427 497 S N 0.812 116.496 115.700 -0.028 0.000 2.601 497 S HA 0.375 4.845 4.470 0.000 0.000 0.271 497 S C -2.160 172.428 174.600 -0.020 0.000 1.305 497 S CA -1.182 57.004 58.200 -0.023 0.000 1.022 497 S CB 1.005 64.193 63.200 -0.020 0.000 0.940 497 S HN 0.447 nan 8.310 nan 0.000 0.525 498 P HA 0.135 nan 4.420 nan 0.000 0.256 498 P C 0.054 177.347 177.300 -0.011 0.000 1.335 498 P CA 0.428 63.520 63.100 -0.013 0.000 0.808 498 P CB -0.318 31.374 31.700 -0.012 0.000 1.305 499 D N -2.307 118.084 120.400 -0.014 0.000 2.539 499 D HA 0.098 4.738 4.640 0.000 0.000 0.232 499 D C 0.236 176.526 176.300 -0.017 0.000 1.256 499 D CA -0.370 53.622 54.000 -0.014 0.000 0.810 499 D CB -0.025 40.767 40.800 -0.014 0.000 1.090 499 D HN -0.082 nan 8.370 nan 0.000 0.519 500 A N 2.086 124.896 122.820 -0.018 0.000 2.546 500 A HA 0.348 4.668 4.320 0.000 0.000 0.243 500 A C -2.198 175.373 177.584 -0.021 0.000 1.063 500 A CA -0.548 51.475 52.037 -0.022 0.000 0.757 500 A CB -0.343 18.644 19.000 -0.022 0.000 0.991 500 A HN 0.045 nan 8.150 nan 0.000 0.503 501 P HA 0.283 nan 4.420 nan 0.000 0.262 501 P C 1.062 178.352 177.300 -0.018 0.000 1.182 501 P CA 1.656 64.737 63.100 -0.031 0.000 0.761 501 P CB 0.646 32.313 31.700 -0.056 0.000 0.795 502 G N 1.843 110.638 108.800 -0.008 0.000 2.238 502 G HA2 0.037 3.997 3.960 0.000 0.000 0.217 502 G HA3 0.037 3.997 3.960 0.000 0.000 0.217 502 G C 0.650 175.562 174.900 0.019 0.000 0.996 502 G CA 0.167 45.271 45.100 0.007 0.000 0.632 502 G HN 0.958 nan 8.290 nan 0.000 0.503 503 G N 0.029 108.837 108.800 0.014 0.000 2.578 503 G HA2 -0.019 3.941 3.960 0.000 0.000 0.275 503 G HA3 -0.019 3.941 3.960 0.000 0.000 0.275 503 G C 0.811 175.738 174.900 0.046 0.000 1.271 503 G CA 1.065 46.178 45.100 0.022 0.000 0.941 503 G HN 1.764 nan 8.290 nan 0.000 0.564 504 M N -1.124 118.515 119.600 0.065 0.000 2.576 504 M HA -0.206 4.274 4.480 0.000 0.000 0.200 504 M C 1.463 177.829 176.300 0.110 0.000 0.487 504 M CA 0.638 56.015 55.300 0.128 0.000 0.553 504 M CB -1.357 31.372 32.600 0.216 0.000 2.042 504 M HN 0.533 nan 8.290 nan 0.000 0.758 505 I N 0.125 120.727 120.570 0.053 0.000 2.127 505 I HA -0.266 3.904 4.170 0.000 0.000 0.241 505 I C 2.307 178.433 176.117 0.016 0.000 1.075 505 I CA 2.547 63.858 61.300 0.018 0.000 1.334 505 I CB -1.096 36.906 38.000 0.004 0.000 1.040 505 I HN 0.580 nan 8.210 nan 0.000 0.405 506 E N 0.514 120.739 120.200 0.042 0.000 2.046 506 E HA -0.254 4.096 4.350 0.000 0.000 0.190 506 E C 2.373 179.020 176.600 0.078 0.000 0.982 506 E CA 0.925 57.348 56.400 0.038 0.000 0.800 506 E CB -0.266 29.455 29.700 0.036 0.000 0.756 506 E HN 0.281 nan 8.360 nan 0.000 0.449 507 F N 2.090 122.014 119.950 -0.045 0.000 2.126 507 F HA -0.145 4.382 4.527 0.000 0.000 0.299 507 F C 2.214 177.974 175.800 -0.067 0.000 1.096 507 F CA 1.586 59.555 58.000 -0.052 0.000 1.255 507 F CB -0.259 38.720 39.000 -0.035 0.000 0.997 507 F HN -0.079 nan 8.300 nan 0.000 0.479 508 R N 0.006 120.414 120.500 -0.153 0.000 2.070 508 R HA -0.172 4.168 4.340 0.000 0.000 0.232 508 R C 2.340 178.492 176.300 -0.247 0.000 1.138 508 R CA 1.795 57.725 56.100 -0.282 0.000 0.936 508 R CB -0.551 29.663 30.300 -0.143 0.000 0.839 508 R HN 0.204 nan 8.270 nan 0.000 0.429 509 R N -0.218 120.190 120.500 -0.153 0.000 2.159 509 R HA -0.183 4.157 4.340 0.000 0.000 0.249 509 R C 2.389 178.590 176.300 -0.166 0.000 1.136 509 R CA 2.553 58.566 56.100 -0.146 0.000 0.951 509 R CB -0.768 29.473 30.300 -0.099 0.000 0.876 509 R HN 0.267 nan 8.270 nan 0.000 0.440 510 T N 1.111 115.575 114.554 -0.150 0.000 2.720 510 T HA -0.107 4.243 4.350 0.000 0.000 0.268 510 T C 1.763 176.319 174.700 -0.240 0.000 1.037 510 T CA 1.210 63.227 62.100 -0.138 0.000 1.144 510 T CB -0.153 68.683 68.868 -0.053 0.000 0.864 510 T HN 0.144 nan 8.240 nan 0.000 0.444 511 L N 1.274 122.242 121.223 -0.425 0.000 2.083 511 L HA -0.125 4.215 4.340 0.000 0.000 0.209 511 L C 3.095 179.670 176.870 -0.492 0.000 1.083 511 L CA 1.653 56.073 54.840 -0.699 0.000 0.752 511 L CB -1.244 40.234 42.059 -0.969 0.000 0.899 511 L HN 0.479 nan 8.230 nan 0.000 0.433 512 T N -1.823 112.610 114.554 -0.201 0.000 2.746 512 T HA -0.137 4.213 4.350 0.000 0.000 0.267 512 T C 1.812 176.589 174.700 0.129 0.000 1.039 512 T CA 0.977 63.102 62.100 0.043 0.000 1.142 512 T CB -0.460 68.252 68.868 -0.259 0.000 0.866 512 T HN 0.233 nan 8.240 nan 0.000 0.444 513 L N 0.833 122.063 121.223 0.011 0.000 2.044 513 L HA 0.017 4.357 4.340 0.000 0.000 0.205 513 L C 3.173 180.152 176.870 0.183 0.000 1.075 513 L CA 1.197 56.095 54.840 0.096 0.000 0.747 513 L CB -1.143 40.915 42.059 -0.002 0.000 0.903 513 L HN 0.275 nan 8.230 nan 0.000 0.435 514 S N 0.361 116.085 115.700 0.040 0.000 2.359 514 S HA -0.198 4.272 4.470 0.000 0.000 0.223 514 S C 1.912 176.583 174.600 0.119 0.000 1.039 514 S CA 1.670 59.904 58.200 0.057 0.000 1.042 514 S CB -0.584 62.545 63.200 -0.118 0.000 0.915 514 S HN 0.270 nan 8.310 nan 0.000 0.439 515 F N 0.183 120.114 119.950 -0.030 0.000 2.091 515 F HA -0.203 4.324 4.527 0.000 0.000 0.299 515 F C 2.227 177.973 175.800 -0.090 0.000 1.103 515 F CA 1.181 59.023 58.000 -0.262 0.000 1.228 515 F CB -0.387 38.560 39.000 -0.089 0.000 0.984 515 F HN 0.189 nan 8.300 nan 0.000 0.477 516 F N 0.291 120.418 119.950 0.294 0.000 2.126 516 F HA -0.286 4.241 4.527 0.000 0.000 0.299 516 F C 2.174 178.218 175.800 0.407 0.000 1.096 516 F CA 1.221 59.438 58.000 0.361 0.000 1.255 516 F CB -0.759 38.433 39.000 0.319 0.000 0.997 516 F HN -0.046 nan 8.300 nan 0.000 0.479 517 F N 1.610 121.657 119.950 0.162 0.000 2.126 517 F HA -0.211 4.316 4.527 0.000 0.000 0.299 517 F C 2.223 178.053 175.800 0.049 0.000 1.096 517 F CA 1.971 60.024 58.000 0.088 0.000 1.255 517 F CB -0.803 38.250 39.000 0.087 0.000 0.997 517 F HN -0.084 nan 8.300 nan 0.000 0.479 518 K N -0.871 119.454 120.400 -0.126 0.000 2.026 518 K HA -0.216 4.104 4.320 0.000 0.000 0.208 518 K C 2.095 178.694 176.600 -0.001 0.000 1.048 518 K CA 1.677 57.828 56.287 -0.225 0.000 0.929 518 K CB -0.801 31.471 32.500 -0.379 0.000 0.713 518 K HN 0.253 nan 8.250 nan 0.000 0.439 519 F N 1.501 121.407 119.950 -0.074 0.000 2.027 519 F HA -0.342 4.185 4.527 0.000 0.000 0.297 519 F C 2.276 178.058 175.800 -0.030 0.000 1.129 519 F CA 1.550 59.552 58.000 0.004 0.000 1.195 519 F CB -1.113 37.846 39.000 -0.068 0.000 0.960 519 F HN 0.070 nan 8.300 nan 0.000 0.485 520 Y N 0.631 120.744 120.300 -0.312 0.000 2.030 520 Y HA -0.334 4.216 4.550 0.000 0.000 0.272 520 Y C 2.349 178.235 175.900 -0.025 0.000 1.185 520 Y CA 2.504 60.523 58.100 -0.135 0.000 1.120 520 Y CB -0.879 37.430 38.460 -0.253 0.000 0.955 520 Y HN 0.183 nan 8.280 nan 0.000 0.495 521 L N -1.094 119.974 121.223 -0.259 0.000 1.994 521 L HA -0.283 4.057 4.340 0.000 0.000 0.208 521 L C 2.405 179.112 176.870 -0.271 0.000 1.071 521 L CA 2.064 56.697 54.840 -0.344 0.000 0.745 521 L CB -1.110 40.678 42.059 -0.452 0.000 0.892 521 L HN 0.233 nan 8.230 nan 0.000 0.431 522 T N -0.542 113.896 114.554 -0.192 0.000 2.737 522 T HA -0.178 4.172 4.350 0.000 0.000 0.269 522 T C 1.946 176.487 174.700 -0.265 0.000 1.040 522 T CA 1.374 63.388 62.100 -0.143 0.000 1.142 522 T CB -0.200 68.675 68.868 0.011 0.000 0.861 522 T HN 0.065 nan 8.240 nan 0.000 0.456 523 V N 1.201 120.885 119.914 -0.384 0.000 2.323 523 V HA -0.061 4.059 4.120 0.000 0.000 0.244 523 V C 2.484 178.230 176.094 -0.580 0.000 1.041 523 V CA 1.265 63.194 62.300 -0.618 0.000 1.025 523 V CB -0.590 30.700 31.823 -0.888 0.000 0.656 523 V HN 0.449 nan 8.190 nan 0.000 0.451 524 L N -0.033 120.945 121.223 -0.409 0.000 2.081 524 L HA -0.259 4.081 4.340 0.000 0.000 0.212 524 L C 2.643 179.348 176.870 -0.275 0.000 1.080 524 L CA 1.862 56.512 54.840 -0.315 0.000 0.754 524 L CB -0.614 41.272 42.059 -0.289 0.000 0.893 524 L HN 0.328 nan 8.230 nan 0.000 0.433 525 K N 0.602 120.848 120.400 -0.258 0.000 2.155 525 K HA -0.154 4.166 4.320 0.000 0.000 0.203 525 K C 1.964 178.431 176.600 -0.221 0.000 1.052 525 K CA 1.141 57.312 56.287 -0.194 0.000 0.948 525 K CB 0.159 32.570 32.500 -0.149 0.000 0.728 525 K HN 0.277 nan 8.250 nan 0.000 0.448 526 K N 0.239 120.434 120.400 -0.343 0.000 2.296 526 K HA 0.020 4.340 4.320 0.000 0.000 0.200 526 K C 2.001 178.333 176.600 -0.448 0.000 1.048 526 K CA 0.451 56.494 56.287 -0.406 0.000 0.966 526 K CB 0.212 32.332 32.500 -0.632 0.000 0.754 526 K HN 0.108 nan 8.250 nan 0.000 0.466 527 L N -0.161 120.779 121.223 -0.470 0.000 2.200 527 L HA 0.079 4.419 4.340 0.000 0.000 0.200 527 L C 1.503 178.264 176.870 -0.181 0.000 1.072 527 L CA 0.213 54.859 54.840 -0.323 0.000 0.787 527 L CB -0.293 41.533 42.059 -0.388 0.000 0.957 527 L HN 0.133 nan 8.230 nan 0.000 0.459 528 G N 0.000 108.697 108.800 -0.172 0.000 5.446 528 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 528 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 528 G CA 0.000 45.034 45.100 -0.109 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925