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 3l6g_1_A DATA FIRST_RESID 320 DATA SEQUENCE DKKVDLVYMN WDSEVASINV LTQAMKEHGF DVKTTALDNA VAWQTVANGQ DATA SEQUENCE ADGMVSAWLP NTHKTQWQKY GKSVDLLGPN LKGAKVGFVV PSYMNVNSIE DATA SEQUENCE DLTNQANKTI TGIEPGAGVM AASEKTLNSY DNLKDWKLVP SSSGAMTVAL DATA SEQUENCE GEAIKQHKDI VITGWSPHWM FNKYDLKYLA DPKGTMGTSE NINTIVRKGL DATA SEQUENCE KKENPEAYKV LDKFNWTTKD MEAVMLDIQN GKTPEEAAKN WIKDHQKEVD DATA SEQUENCE KWFKGS 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 320 D HA 0.000 nan 4.640 nan 0.000 0.175 320 D C 0.000 176.238 176.300 -0.104 0.000 2.045 320 D CA 0.000 53.957 54.000 -0.071 0.000 0.868 320 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 321 K N 1.217 121.493 120.400 -0.206 0.000 2.234 321 K HA 0.556 4.878 4.320 0.003 0.000 0.282 321 K C 0.180 176.710 176.600 -0.117 0.000 1.039 321 K CA -0.432 55.637 56.287 -0.364 0.000 0.928 321 K CB 1.592 33.469 32.500 -1.039 0.000 1.039 321 K HN 0.368 nan 8.250 nan 0.000 0.470 322 K N -0.392 120.084 120.400 0.127 0.000 2.533 322 K HA 0.697 5.019 4.320 0.003 0.000 0.272 322 K C -1.588 175.217 176.600 0.341 0.000 0.985 322 K CA -1.043 55.400 56.287 0.260 0.000 0.876 322 K CB 2.173 34.745 32.500 0.119 0.000 1.452 322 K HN 0.277 nan 8.250 nan 0.000 0.439 323 V N 0.637 120.679 119.914 0.214 0.000 3.023 323 V HA 0.331 4.452 4.120 0.003 0.000 0.294 323 V C -2.159 173.950 176.094 0.025 0.000 1.324 323 V CA -0.510 61.843 62.300 0.087 0.000 0.979 323 V CB 2.162 33.967 31.823 -0.031 0.000 1.093 323 V HN 0.970 nan 8.190 nan 0.000 0.434 324 D N 5.672 126.069 120.400 -0.005 0.000 2.462 324 D HA 0.511 5.152 4.640 0.003 0.000 0.245 324 D C -0.991 175.279 176.300 -0.050 0.000 1.122 324 D CA -0.026 53.964 54.000 -0.017 0.000 0.864 324 D CB 1.104 41.899 40.800 -0.009 0.000 1.098 324 D HN 0.525 nan 8.370 nan 0.000 0.541 325 L N 2.650 123.839 121.223 -0.057 0.000 2.334 325 L HA 0.652 4.994 4.340 0.003 0.000 0.273 325 L C 0.047 176.901 176.870 -0.028 0.000 1.013 325 L CA -1.275 53.516 54.840 -0.081 0.000 0.816 325 L CB 2.028 44.010 42.059 -0.128 0.000 1.278 325 L HN 0.188 nan 8.230 nan 0.000 0.431 326 V N -0.257 119.630 119.914 -0.044 0.000 2.914 326 V HA 0.726 4.848 4.120 0.003 0.000 0.314 326 V C -1.128 174.988 176.094 0.038 0.000 1.084 326 V CA -0.660 61.626 62.300 -0.023 0.000 0.963 326 V CB 1.632 33.387 31.823 -0.114 0.000 1.025 326 V HN 0.773 nan 8.190 nan 0.000 0.432 327 Y N 2.172 122.374 120.300 -0.164 0.000 2.689 327 Y HA 0.881 5.434 4.550 0.004 0.000 0.333 327 Y C -0.705 175.074 175.900 -0.201 0.000 1.190 327 Y CA -1.626 56.361 58.100 -0.187 0.000 1.063 327 Y CB 1.904 40.278 38.460 -0.143 0.000 1.294 327 Y HN 0.884 nan 8.280 nan 0.000 0.466 328 M N 1.799 121.221 119.600 -0.296 0.000 2.537 328 M HA 0.455 4.937 4.480 0.003 0.000 0.324 328 M C -1.271 174.842 176.300 -0.312 0.000 1.187 328 M CA -0.688 54.333 55.300 -0.466 0.000 0.993 328 M CB 1.553 33.762 32.600 -0.652 0.000 1.666 328 M HN 0.862 nan 8.290 nan 0.000 0.461 329 N N 2.656 121.251 118.700 -0.174 0.000 3.254 329 N HA 0.163 4.905 4.740 0.003 0.000 0.308 329 N C -1.932 173.805 175.510 0.377 0.000 1.281 329 N CA 0.068 53.186 53.050 0.112 0.000 1.212 329 N CB -0.200 38.328 38.487 0.069 0.000 1.478 329 N HN 0.451 nan 8.380 nan 0.000 0.548 330 W N 0.102 121.510 121.300 0.180 0.000 2.578 330 W HA 0.363 5.024 4.660 0.002 0.000 0.346 330 W C 1.105 177.744 176.519 0.200 0.000 1.075 330 W CA -1.145 56.292 57.345 0.152 0.000 1.233 330 W CB 0.618 30.143 29.460 0.110 0.000 1.358 330 W HN 0.134 nan 8.180 nan 0.000 0.574 331 D N 0.342 120.993 120.400 0.418 0.000 2.149 331 D HA -0.194 4.448 4.640 0.003 0.000 0.198 331 D C 2.088 178.594 176.300 0.342 0.000 0.990 331 D CA 2.151 56.350 54.000 0.331 0.000 0.839 331 D CB -0.494 40.483 40.800 0.295 0.000 0.948 331 D HN 0.304 nan 8.370 nan 0.000 0.460 332 S N 1.038 116.995 115.700 0.429 0.000 2.359 332 S HA -0.175 4.297 4.470 0.003 0.000 0.224 332 S C 1.743 176.595 174.600 0.420 0.000 1.035 332 S CA 0.880 59.353 58.200 0.455 0.000 1.018 332 S CB -0.256 63.347 63.200 0.672 0.000 0.876 332 S HN 0.113 nan 8.310 nan 0.000 0.448 333 E N 1.276 121.738 120.200 0.436 0.000 2.107 333 E HA 0.042 4.394 4.350 0.003 0.000 0.191 333 E C 2.392 179.061 176.600 0.114 0.000 0.982 333 E CA 0.726 57.300 56.400 0.291 0.000 0.809 333 E CB -0.950 28.920 29.700 0.284 0.000 0.756 333 E HN 0.458 nan 8.360 nan 0.000 0.459 334 V N 1.871 121.888 119.914 0.172 0.000 2.332 334 V HA -0.272 3.850 4.120 0.003 0.000 0.248 334 V C 2.405 178.515 176.094 0.026 0.000 1.055 334 V CA 1.845 64.173 62.300 0.045 0.000 1.038 334 V CB -0.884 31.035 31.823 0.159 0.000 0.651 334 V HN 0.261 nan 8.190 nan 0.000 0.450 335 A N 0.749 123.657 122.820 0.146 0.000 1.858 335 A HA -0.223 4.099 4.320 0.003 0.000 0.216 335 A C 2.576 180.268 177.584 0.180 0.000 1.190 335 A CA 2.521 54.680 52.037 0.203 0.000 0.617 335 A CB -0.911 18.264 19.000 0.292 0.000 0.827 335 A HN 0.681 nan 8.150 nan 0.000 0.443 336 S N -0.513 115.326 115.700 0.232 0.000 2.383 336 S HA -0.114 4.358 4.470 0.003 0.000 0.227 336 S C 1.825 176.248 174.600 -0.294 0.000 1.026 336 S CA 1.389 59.597 58.200 0.014 0.000 0.981 336 S CB -0.541 62.809 63.200 0.250 0.000 0.818 336 S HN 0.337 nan 8.310 nan 0.000 0.472 337 I N 2.869 123.265 120.570 -0.290 0.000 2.546 337 I HA -0.040 4.132 4.170 0.003 0.000 0.255 337 I C 2.071 177.976 176.117 -0.354 0.000 1.163 337 I CA 0.913 61.946 61.300 -0.445 0.000 1.457 337 I CB -0.467 37.097 38.000 -0.727 0.000 1.092 337 I HN 0.287 nan 8.210 nan 0.000 0.434 338 N N -0.256 118.297 118.700 -0.244 0.000 2.250 338 N HA -0.085 4.657 4.740 0.003 0.000 0.181 338 N C 1.961 177.421 175.510 -0.084 0.000 1.017 338 N CA 1.342 54.312 53.050 -0.133 0.000 0.866 338 N CB 0.013 38.465 38.487 -0.058 0.000 0.985 338 N HN 0.216 nan 8.380 nan 0.000 0.429 339 V N 1.883 121.730 119.914 -0.111 0.000 2.287 339 V HA -0.203 3.919 4.120 0.003 0.000 0.248 339 V C 2.428 178.499 176.094 -0.037 0.000 1.053 339 V CA 1.211 63.483 62.300 -0.047 0.000 1.027 339 V CB -0.479 31.177 31.823 -0.278 0.000 0.646 339 V HN 0.196 nan 8.190 nan 0.000 0.447 340 L N -0.184 120.853 121.223 -0.310 0.000 2.056 340 L HA -0.126 4.216 4.340 0.003 0.000 0.207 340 L C 2.465 179.236 176.870 -0.165 0.000 1.078 340 L CA 2.396 57.005 54.840 -0.384 0.000 0.749 340 L CB -1.027 40.463 42.059 -0.948 0.000 0.901 340 L HN 0.345 nan 8.230 nan 0.000 0.433 341 T N -0.680 113.768 114.554 -0.177 0.000 2.684 341 T HA -0.183 4.169 4.350 0.003 0.000 0.267 341 T C 1.829 176.534 174.700 0.008 0.000 1.036 341 T CA 1.526 63.571 62.100 -0.092 0.000 1.148 341 T CB -0.142 68.667 68.868 -0.099 0.000 0.863 341 T HN 0.377 nan 8.240 nan 0.000 0.436 342 Q N 0.567 120.387 119.800 0.034 0.000 2.119 342 Q HA 0.087 4.429 4.340 0.003 0.000 0.201 342 Q C 2.724 178.800 176.000 0.127 0.000 0.972 342 Q CA 1.360 57.209 55.803 0.076 0.000 0.847 342 Q CB -0.682 28.107 28.738 0.086 0.000 0.903 342 Q HN 0.568 nan 8.270 nan 0.000 0.433 343 A N 0.916 123.860 122.820 0.207 0.000 1.877 343 A HA -0.171 4.151 4.320 0.003 0.000 0.216 343 A C 2.197 179.959 177.584 0.297 0.000 1.186 343 A CA 1.637 53.869 52.037 0.324 0.000 0.620 343 A CB -0.520 18.851 19.000 0.619 0.000 0.822 343 A HN 0.302 nan 8.150 nan 0.000 0.443 344 M N -0.838 118.951 119.600 0.316 0.000 2.175 344 M HA -0.133 4.349 4.480 0.003 0.000 0.264 344 M C 2.100 178.572 176.300 0.288 0.000 1.063 344 M CA 1.527 57.001 55.300 0.290 0.000 1.119 344 M CB -0.368 32.207 32.600 -0.042 0.000 1.377 344 M HN 0.333 nan 8.290 nan 0.000 0.415 345 K N 0.363 120.867 120.400 0.172 0.000 2.063 345 K HA -0.228 4.094 4.320 0.003 0.000 0.208 345 K C 1.873 178.521 176.600 0.080 0.000 1.048 345 K CA 1.634 58.000 56.287 0.132 0.000 0.928 345 K CB -0.284 32.263 32.500 0.077 0.000 0.713 345 K HN 0.437 nan 8.250 nan 0.000 0.442 346 E N 0.549 120.776 120.200 0.045 0.000 2.204 346 E HA -0.174 4.178 4.350 0.003 0.000 0.194 346 E C 1.038 177.520 176.600 -0.197 0.000 0.989 346 E CA 0.876 57.238 56.400 -0.064 0.000 0.824 346 E CB 0.123 29.786 29.700 -0.062 0.000 0.756 346 E HN 0.435 nan 8.360 nan 0.000 0.477 347 H N -1.038 117.909 119.070 -0.205 0.000 2.538 347 H HA 0.170 4.728 4.556 0.003 0.000 0.286 347 H C 0.738 176.052 175.328 -0.024 0.000 1.035 347 H CA 0.499 56.410 56.048 -0.228 0.000 1.169 347 H CB 0.969 30.332 29.762 -0.664 0.000 1.417 347 H HN 0.435 nan 8.280 nan 0.000 0.567 348 G N 0.863 109.711 108.800 0.080 0.000 2.157 348 G HA2 -0.254 3.708 3.960 0.003 0.000 0.239 348 G HA3 -0.254 3.708 3.960 0.003 0.000 0.239 348 G C -0.097 174.796 174.900 -0.012 0.000 0.982 348 G CA -0.430 44.672 45.100 0.004 0.000 0.650 348 G HN 0.227 nan 8.290 nan 0.000 0.527 349 F N 1.214 121.200 119.950 0.060 0.000 2.399 349 F HA 0.456 4.985 4.527 0.003 0.000 0.342 349 F C 0.816 176.639 175.800 0.038 0.000 1.106 349 F CA -0.233 57.806 58.000 0.064 0.000 1.196 349 F CB 0.971 40.029 39.000 0.097 0.000 1.163 349 F HN 0.040 nan 8.300 nan 0.000 0.547 350 D N 3.151 123.669 120.400 0.197 0.000 2.352 350 D HA 0.247 4.889 4.640 0.003 0.000 0.245 350 D C -0.998 175.395 176.300 0.155 0.000 1.224 350 D CA 0.001 54.080 54.000 0.132 0.000 0.879 350 D CB 0.604 41.450 40.800 0.076 0.000 1.057 350 D HN 0.133 nan 8.370 nan 0.000 0.491 351 V N 4.991 124.974 119.914 0.114 0.000 2.417 351 V HA 0.320 4.442 4.120 0.003 0.000 0.291 351 V C 0.296 176.413 176.094 0.038 0.000 1.024 351 V CA -0.921 61.420 62.300 0.069 0.000 0.861 351 V CB 1.436 33.281 31.823 0.037 0.000 0.985 351 V HN 0.448 nan 8.190 nan 0.000 0.436 352 K N 3.529 123.944 120.400 0.025 0.000 2.206 352 K HA 0.719 5.041 4.320 0.003 0.000 0.264 352 K C -0.405 176.202 176.600 0.011 0.000 0.967 352 K CA -0.270 56.029 56.287 0.020 0.000 0.844 352 K CB 1.595 34.107 32.500 0.019 0.000 1.099 352 K HN 0.880 nan 8.250 nan 0.000 0.441 353 T N 0.013 114.586 114.554 0.030 0.000 2.916 353 T HA 0.516 4.868 4.350 0.003 0.000 0.298 353 T C -0.840 173.938 174.700 0.129 0.000 1.031 353 T CA -0.665 61.478 62.100 0.070 0.000 0.993 353 T CB 1.771 70.668 68.868 0.048 0.000 1.045 353 T HN 0.419 nan 8.240 nan 0.000 0.454 354 T N 1.947 116.582 114.554 0.135 0.000 2.971 354 T HA 0.727 5.079 4.350 0.003 0.000 0.304 354 T C -0.267 174.308 174.700 -0.208 0.000 1.038 354 T CA -0.724 61.388 62.100 0.019 0.000 1.007 354 T CB 1.535 70.383 68.868 -0.032 0.000 1.055 354 T HN 1.120 nan 8.240 nan 0.000 0.451 355 A N 3.548 126.100 122.820 -0.447 0.000 2.331 355 A HA 0.853 5.175 4.320 0.003 0.000 0.283 355 A C -0.554 176.784 177.584 -0.410 0.000 1.142 355 A CA -0.362 51.151 52.037 -0.872 0.000 0.812 355 A CB 0.045 18.546 19.000 -0.831 0.000 1.074 355 A HN 0.802 nan 8.150 nan 0.000 0.497 356 L N 1.095 122.098 121.223 -0.367 0.000 2.359 356 L HA 0.387 4.729 4.340 0.003 0.000 0.256 356 L C -0.792 175.984 176.870 -0.158 0.000 1.026 356 L CA -1.283 53.437 54.840 -0.200 0.000 0.828 356 L CB 1.752 43.718 42.059 -0.156 0.000 1.406 356 L HN 0.543 nan 8.230 nan 0.000 0.413 357 D N 0.703 121.057 120.400 -0.076 0.000 2.419 357 D HA -0.054 4.588 4.640 0.003 0.000 0.236 357 D C 0.782 177.076 176.300 -0.010 0.000 1.165 357 D CA 0.306 54.294 54.000 -0.020 0.000 0.882 357 D CB 0.727 41.537 40.800 0.016 0.000 1.201 357 D HN 0.582 nan 8.370 nan 0.000 0.443 358 N N 1.081 119.808 118.700 0.046 0.000 2.036 358 N HA -0.264 4.478 4.740 0.003 0.000 0.195 358 N C 1.485 177.106 175.510 0.185 0.000 1.037 358 N CA 1.494 54.606 53.050 0.103 0.000 0.855 358 N CB 0.059 38.680 38.487 0.223 0.000 1.033 358 N HN 0.420 nan 8.380 nan 0.000 0.423 359 A N 0.698 123.601 122.820 0.139 0.000 1.933 359 A HA -0.050 4.272 4.320 0.003 0.000 0.218 359 A C 2.441 180.083 177.584 0.098 0.000 1.175 359 A CA 1.223 53.344 52.037 0.141 0.000 0.628 359 A CB -0.628 18.442 19.000 0.116 0.000 0.814 359 A HN 0.249 nan 8.150 nan 0.000 0.444 360 V N -0.180 119.762 119.914 0.047 0.000 2.307 360 V HA -0.224 3.898 4.120 0.003 0.000 0.245 360 V C 3.052 179.116 176.094 -0.050 0.000 1.045 360 V CA 1.838 64.135 62.300 -0.005 0.000 1.024 360 V CB -1.284 30.529 31.823 -0.017 0.000 0.651 360 V HN 0.602 nan 8.190 nan 0.000 0.449 361 A N -0.988 121.799 122.820 -0.055 0.000 1.908 361 A HA -0.261 4.061 4.320 0.003 0.000 0.218 361 A C 1.930 179.410 177.584 -0.173 0.000 1.181 361 A CA 2.038 53.995 52.037 -0.133 0.000 0.627 361 A CB -0.892 17.995 19.000 -0.188 0.000 0.818 361 A HN 0.649 nan 8.150 nan 0.000 0.445 362 W N -0.330 120.805 121.300 -0.275 0.000 2.358 362 W HA -0.134 4.527 4.660 0.003 0.000 0.303 362 W C 2.666 178.790 176.519 -0.660 0.000 1.208 362 W CA 1.704 58.816 57.345 -0.389 0.000 1.274 362 W CB -0.249 29.007 29.460 -0.339 0.000 1.138 362 W HN 0.522 nan 8.180 nan 0.000 0.515 363 Q N -0.012 119.507 119.800 -0.469 0.000 2.119 363 Q HA -0.185 4.157 4.340 0.003 0.000 0.201 363 Q C 2.174 178.020 176.000 -0.257 0.000 0.972 363 Q CA 2.355 57.820 55.803 -0.564 0.000 0.847 363 Q CB -0.300 28.290 28.738 -0.247 0.000 0.903 363 Q HN 0.321 nan 8.270 nan 0.000 0.433 364 T N -2.399 112.049 114.554 -0.176 0.000 2.788 364 T HA -0.090 4.262 4.350 0.003 0.000 0.268 364 T C 1.804 176.432 174.700 -0.120 0.000 1.044 364 T CA 1.309 63.338 62.100 -0.119 0.000 1.139 364 T CB -0.504 68.304 68.868 -0.101 0.000 0.867 364 T HN 0.113 nan 8.240 nan 0.000 0.454 365 V N 2.012 121.830 119.914 -0.161 0.000 2.379 365 V HA 0.065 4.187 4.120 0.003 0.000 0.245 365 V C 3.261 179.302 176.094 -0.087 0.000 1.044 365 V CA 1.334 63.553 62.300 -0.135 0.000 1.036 365 V CB -1.348 30.356 31.823 -0.199 0.000 0.664 365 V HN 0.668 nan 8.190 nan 0.000 0.453 366 A N 0.524 123.278 122.820 -0.110 0.000 1.972 366 A HA -0.195 4.127 4.320 0.003 0.000 0.219 366 A C 1.851 179.440 177.584 0.008 0.000 1.169 366 A CA 2.109 54.136 52.037 -0.016 0.000 0.635 366 A CB -0.520 18.480 19.000 0.001 0.000 0.810 366 A HN 0.600 nan 8.150 nan 0.000 0.446 367 N N -1.408 117.278 118.700 -0.023 0.000 2.280 367 N HA 0.257 4.999 4.740 0.003 0.000 0.192 367 N C 1.022 176.527 175.510 -0.007 0.000 1.109 367 N CA 0.984 54.034 53.050 -0.000 0.000 0.855 367 N CB 0.523 39.010 38.487 -0.001 0.000 0.974 367 N HN 0.600 nan 8.380 nan 0.000 0.482 368 G N 0.522 109.311 108.800 -0.019 0.000 2.143 368 G HA2 -0.309 3.653 3.960 0.003 0.000 0.249 368 G HA3 -0.309 3.653 3.960 0.003 0.000 0.249 368 G C 0.834 175.723 174.900 -0.019 0.000 0.981 368 G CA 0.361 45.452 45.100 -0.015 0.000 0.665 368 G HN 0.340 nan 8.290 nan 0.000 0.528 369 Q N -0.170 119.613 119.800 -0.030 0.000 2.311 369 Q HA 0.421 4.763 4.340 0.003 0.000 0.203 369 Q C 1.201 177.180 176.000 -0.034 0.000 0.954 369 Q CA 1.580 57.366 55.803 -0.028 0.000 0.885 369 Q CB 0.043 28.761 28.738 -0.032 0.000 0.963 369 Q HN 1.254 nan 8.270 nan 0.000 0.471 370 A N -0.180 122.611 122.820 -0.049 0.000 2.423 370 A HA 0.413 4.735 4.320 0.003 0.000 0.304 370 A C -0.174 177.378 177.584 -0.053 0.000 1.104 370 A CA -0.593 51.411 52.037 -0.054 0.000 0.757 370 A CB 1.053 20.005 19.000 -0.080 0.000 1.313 370 A HN 0.037 nan 8.150 nan 0.000 0.423 371 D N 0.200 120.571 120.400 -0.049 0.000 2.162 371 D HA 0.297 4.939 4.640 0.003 0.000 0.203 371 D C 0.972 177.229 176.300 -0.070 0.000 0.967 371 D CA 2.144 56.120 54.000 -0.040 0.000 0.840 371 D CB 0.336 41.120 40.800 -0.027 0.000 0.972 371 D HN 0.917 nan 8.370 nan 0.000 0.482 372 G N -0.488 108.244 108.800 -0.113 0.000 2.342 372 G HA2 0.506 4.468 3.960 0.003 0.000 0.297 372 G HA3 0.506 4.468 3.960 0.003 0.000 0.297 372 G C -1.672 173.109 174.900 -0.198 0.000 1.313 372 G CA -0.349 44.657 45.100 -0.157 0.000 0.830 372 G HN 0.097 nan 8.290 nan 0.000 0.506 373 M N -1.161 118.296 119.600 -0.239 0.000 2.520 373 M HA 0.654 5.136 4.480 0.003 0.000 0.280 373 M C -0.301 175.862 176.300 -0.228 0.000 1.232 373 M CA -0.969 54.184 55.300 -0.246 0.000 0.892 373 M CB 2.323 34.724 32.600 -0.332 0.000 1.728 373 M HN 1.106 nan 8.290 nan 0.000 0.475 374 V N -1.670 118.133 119.914 -0.185 0.000 3.121 374 V HA 0.456 4.578 4.120 0.003 0.000 0.344 374 V C 0.113 176.198 176.094 -0.016 0.000 1.390 374 V CA 0.074 62.303 62.300 -0.118 0.000 1.177 374 V CB -0.144 31.571 31.823 -0.180 0.000 1.163 374 V HN 0.889 nan 8.190 nan 0.000 0.484 375 S N 1.358 117.041 115.700 -0.028 0.000 2.741 375 S HA 0.618 5.090 4.470 0.003 0.000 0.247 375 S C 0.847 175.646 174.600 0.331 0.000 1.050 375 S CA 0.345 58.640 58.200 0.158 0.000 1.025 375 S CB 0.706 63.955 63.200 0.081 0.000 0.897 375 S HN 0.811 nan 8.310 nan 0.000 0.508 376 A N 1.492 124.415 122.820 0.172 0.000 2.437 376 A HA 0.458 4.779 4.320 0.003 0.000 0.303 376 A C -0.850 177.059 177.584 0.543 0.000 1.324 376 A CA -0.274 51.998 52.037 0.391 0.000 0.983 376 A CB -0.240 18.811 19.000 0.086 0.000 1.142 376 A HN 0.537 nan 8.150 nan 0.000 0.541 377 W N 3.170 124.855 121.300 0.642 0.000 2.342 377 W HA 0.584 5.246 4.660 0.004 0.000 0.310 377 W C -0.346 176.289 176.519 0.193 0.000 1.128 377 W CA -0.071 57.432 57.345 0.263 0.000 1.322 377 W CB 0.766 30.284 29.460 0.096 0.000 1.251 377 W HN 0.424 nan 8.180 nan 0.000 0.439 378 L N 6.027 127.379 121.223 0.214 0.000 2.388 378 L HA 0.451 4.793 4.340 0.003 0.000 0.264 378 L C -1.529 175.352 176.870 0.018 0.000 0.998 378 L CA -2.000 52.892 54.840 0.086 0.000 0.817 378 L CB 3.017 45.032 42.059 -0.073 0.000 1.338 378 L HN 0.109 nan 8.230 nan 0.000 0.414 379 P HA 0.118 nan 4.420 nan 0.000 0.245 379 P C 0.280 177.615 177.300 0.058 0.000 1.199 379 P CA 0.438 63.535 63.100 -0.005 0.000 0.807 379 P CB 0.486 32.170 31.700 -0.027 0.000 1.002 380 N N -0.594 118.150 118.700 0.073 0.000 2.349 380 N HA -0.012 4.730 4.740 0.003 0.000 0.180 380 N C 1.597 177.152 175.510 0.076 0.000 1.024 380 N CA 1.318 54.407 53.050 0.066 0.000 0.869 380 N CB -0.989 37.522 38.487 0.041 0.000 1.022 380 N HN 0.012 nan 8.380 nan 0.000 0.433 381 T N 0.414 115.022 114.554 0.090 0.000 2.746 381 T HA -0.096 4.256 4.350 0.003 0.000 0.267 381 T C 0.855 175.558 174.700 0.005 0.000 1.039 381 T CA 1.274 63.373 62.100 -0.003 0.000 1.142 381 T CB -0.263 68.577 68.868 -0.048 0.000 0.866 381 T HN 0.431 nan 8.240 nan 0.000 0.444 382 H N 0.099 119.317 119.070 0.247 0.000 2.524 382 H HA 0.331 4.888 4.556 0.003 0.000 0.299 382 H C 1.767 177.132 175.328 0.061 0.000 1.074 382 H CA -0.332 55.820 56.048 0.174 0.000 1.115 382 H CB 0.354 30.344 29.762 0.380 0.000 1.522 382 H HN 0.191 nan 8.280 nan 0.000 0.543 383 K N 0.410 120.910 120.400 0.166 0.000 2.044 383 K HA -0.167 4.155 4.320 0.003 0.000 0.210 383 K C 1.404 178.048 176.600 0.074 0.000 1.049 383 K CA 1.953 58.322 56.287 0.136 0.000 0.927 383 K CB 0.095 32.649 32.500 0.089 0.000 0.713 383 K HN 0.194 nan 8.250 nan 0.000 0.443 384 T N 0.933 115.494 114.554 0.013 0.000 2.708 384 T HA -0.138 4.214 4.350 0.003 0.000 0.266 384 T C 1.809 176.411 174.700 -0.162 0.000 1.037 384 T CA 1.588 63.655 62.100 -0.056 0.000 1.146 384 T CB -0.211 68.631 68.868 -0.043 0.000 0.865 384 T HN 0.313 nan 8.240 nan 0.000 0.435 385 Q N 0.078 119.706 119.800 -0.286 0.000 2.084 385 Q HA -0.023 4.319 4.340 0.003 0.000 0.202 385 Q C 1.898 177.559 176.000 -0.564 0.000 0.978 385 Q CA 1.107 56.553 55.803 -0.595 0.000 0.844 385 Q CB -0.424 27.427 28.738 -1.477 0.000 0.898 385 Q HN 0.660 nan 8.270 nan 0.000 0.426 386 W N 1.147 122.107 121.300 -0.567 0.000 2.363 386 W HA -0.223 4.439 4.660 0.003 0.000 0.296 386 W C 1.326 177.780 176.519 -0.109 0.000 1.212 386 W CA 1.458 58.666 57.345 -0.227 0.000 1.260 386 W CB 0.077 29.521 29.460 -0.026 0.000 1.131 386 W HN 0.295 nan 8.180 nan 0.000 0.530 387 Q N 0.320 120.026 119.800 -0.157 0.000 2.079 387 Q HA -0.202 4.140 4.340 0.003 0.000 0.200 387 Q C 2.293 178.099 176.000 -0.323 0.000 0.974 387 Q CA 1.760 57.436 55.803 -0.212 0.000 0.840 387 Q CB -0.191 28.484 28.738 -0.104 0.000 0.898 387 Q HN 0.251 nan 8.270 nan 0.000 0.430 388 K N -0.588 119.580 120.400 -0.388 0.000 2.057 388 K HA -0.125 4.197 4.320 0.003 0.000 0.206 388 K C 1.153 177.364 176.600 -0.649 0.000 1.050 388 K CA 1.224 57.158 56.287 -0.589 0.000 0.935 388 K CB 0.133 32.094 32.500 -0.899 0.000 0.715 388 K HN 0.232 nan 8.250 nan 0.000 0.439 389 Y N -1.076 119.080 120.300 -0.241 0.000 2.453 389 Y HA 0.217 4.769 4.550 0.003 0.000 0.247 389 Y C 2.053 177.794 175.900 -0.265 0.000 1.124 389 Y CA -0.217 57.800 58.100 -0.138 0.000 1.243 389 Y CB 0.089 38.600 38.460 0.086 0.000 1.213 389 Y HN 0.045 nan 8.280 nan 0.000 0.523 390 G N 0.530 108.981 108.800 -0.582 0.000 2.440 390 G HA2 -0.323 3.639 3.960 0.003 0.000 0.218 390 G HA3 -0.323 3.639 3.960 0.003 0.000 0.218 390 G C 1.668 176.146 174.900 -0.703 0.000 1.154 390 G CA 1.184 45.429 45.100 -1.426 0.000 0.767 390 G HN 0.189 nan 8.290 nan 0.000 0.552 391 K N 0.722 120.862 120.400 -0.435 0.000 2.439 391 K HA 0.132 4.454 4.320 0.003 0.000 0.197 391 K C 1.960 178.514 176.600 -0.077 0.000 1.041 391 K CA 0.708 56.882 56.287 -0.189 0.000 0.970 391 K CB -0.054 32.359 32.500 -0.144 0.000 0.773 391 K HN 0.201 nan 8.250 nan 0.000 0.479 392 S N -0.218 115.451 115.700 -0.051 0.000 2.577 392 S HA 0.128 4.600 4.470 0.003 0.000 0.219 392 S C -0.040 174.595 174.600 0.060 0.000 0.962 392 S CA -0.029 58.188 58.200 0.029 0.000 0.921 392 S CB 0.146 63.395 63.200 0.082 0.000 0.789 392 S HN 0.215 nan 8.310 nan 0.000 0.497 393 V N -1.948 118.007 119.914 0.068 0.000 3.141 393 V HA 0.663 4.785 4.120 0.003 0.000 0.312 393 V C -1.738 174.440 176.094 0.141 0.000 1.157 393 V CA -1.236 61.127 62.300 0.106 0.000 1.041 393 V CB 1.778 33.689 31.823 0.147 0.000 1.071 393 V HN -0.184 nan 8.190 nan 0.000 0.441 394 D N 2.407 122.892 120.400 0.141 0.000 2.373 394 D HA 0.457 5.099 4.640 0.003 0.000 0.227 394 D C -0.577 175.826 176.300 0.171 0.000 1.091 394 D CA 0.043 54.142 54.000 0.164 0.000 0.840 394 D CB 1.597 42.496 40.800 0.166 0.000 1.060 394 D HN 0.656 nan 8.370 nan 0.000 0.502 395 L N 3.982 125.348 121.223 0.239 0.000 2.325 395 L HA 0.167 4.509 4.340 0.003 0.000 0.284 395 L C 0.571 177.478 176.870 0.062 0.000 1.089 395 L CA 0.165 55.105 54.840 0.166 0.000 0.836 395 L CB 0.324 42.494 42.059 0.185 0.000 1.184 395 L HN 0.423 nan 8.230 nan 0.000 0.444 396 L N 4.881 126.096 121.223 -0.012 0.000 2.162 396 L HA 0.384 4.725 4.340 0.003 0.000 0.205 396 L C 1.188 178.018 176.870 -0.068 0.000 1.086 396 L CA 0.656 55.459 54.840 -0.061 0.000 0.778 396 L CB -0.628 41.328 42.059 -0.171 0.000 0.928 396 L HN 0.903 nan 8.230 nan 0.000 0.446 397 G N -0.804 107.947 108.800 -0.082 0.000 2.369 397 G HA2 0.019 3.981 3.960 0.003 0.000 0.295 397 G HA3 0.019 3.981 3.960 0.003 0.000 0.295 397 G C -3.091 171.740 174.900 -0.117 0.000 1.298 397 G CA -0.950 44.094 45.100 -0.092 0.000 0.940 397 G HN -0.231 nan 8.290 nan 0.000 0.536 398 P HA 0.221 nan 4.420 nan 0.000 0.276 398 P C 0.089 177.286 177.300 -0.172 0.000 1.230 398 P CA -0.151 62.864 63.100 -0.143 0.000 0.776 398 P CB 1.088 32.707 31.700 -0.134 0.000 0.888 399 N N 2.872 121.456 118.700 -0.195 0.000 2.282 399 N HA 0.126 4.868 4.740 0.003 0.000 0.185 399 N C -0.035 175.337 175.510 -0.230 0.000 1.099 399 N CA 0.063 52.931 53.050 -0.304 0.000 0.878 399 N CB 0.150 38.421 38.487 -0.360 0.000 0.993 399 N HN 0.325 nan 8.380 nan 0.000 0.481 400 L N -0.298 120.820 121.223 -0.174 0.000 2.543 400 L HA 0.476 4.817 4.340 0.003 0.000 0.265 400 L C -1.700 175.045 176.870 -0.208 0.000 0.945 400 L CA -0.634 54.104 54.840 -0.169 0.000 0.869 400 L CB 1.878 43.836 42.059 -0.168 0.000 1.294 400 L HN -0.090 nan 8.230 nan 0.000 0.405 401 K N 3.138 123.432 120.400 -0.176 0.000 2.182 401 K HA 0.761 5.083 4.320 0.003 0.000 0.262 401 K C 0.404 176.907 176.600 -0.162 0.000 0.957 401 K CA 0.004 56.195 56.287 -0.160 0.000 0.842 401 K CB 1.781 34.209 32.500 -0.121 0.000 1.099 401 K HN 0.830 nan 8.250 nan 0.000 0.438 402 G N 0.923 109.630 108.800 -0.155 0.000 2.135 402 G HA2 -0.195 3.767 3.960 0.003 0.000 0.183 402 G HA3 -0.195 3.767 3.960 0.003 0.000 0.183 402 G C 0.080 174.902 174.900 -0.130 0.000 1.004 402 G CA -0.229 44.789 45.100 -0.137 0.000 0.677 402 G HN 0.788 nan 8.290 nan 0.000 0.512 403 A N 0.106 122.845 122.820 -0.136 0.000 2.498 403 A HA 0.634 4.956 4.320 0.003 0.000 0.239 403 A C 0.672 178.272 177.584 0.027 0.000 1.068 403 A CA 1.389 53.406 52.037 -0.033 0.000 0.766 403 A CB 0.278 19.224 19.000 -0.090 0.000 1.003 403 A HN 1.636 nan 8.150 nan 0.000 0.497 404 K N -0.304 120.147 120.400 0.085 0.000 2.556 404 K HA 0.734 5.056 4.320 0.003 0.000 0.289 404 K C -1.029 175.650 176.600 0.132 0.000 1.040 404 K CA -0.568 55.728 56.287 0.014 0.000 0.894 404 K CB 1.331 33.708 32.500 -0.205 0.000 1.547 404 K HN 1.104 nan 8.250 nan 0.000 0.417 405 V N -3.177 116.780 119.914 0.071 0.000 3.102 405 V HA 0.990 5.112 4.120 0.003 0.000 0.312 405 V C -0.219 175.961 176.094 0.143 0.000 1.135 405 V CA 0.133 62.566 62.300 0.221 0.000 1.022 405 V CB 1.251 33.184 31.823 0.184 0.000 1.056 405 V HN 1.272 nan 8.190 nan 0.000 0.436 406 G N 0.180 109.203 108.800 0.371 0.000 2.342 406 G HA2 0.503 4.465 3.960 0.003 0.000 0.297 406 G HA3 0.503 4.465 3.960 0.003 0.000 0.297 406 G C -1.866 173.319 174.900 0.476 0.000 1.313 406 G CA -0.805 44.471 45.100 0.293 0.000 0.830 406 G HN 0.644 nan 8.290 nan 0.000 0.506 407 F N 0.500 120.542 119.950 0.153 0.000 2.427 407 F HA 0.627 5.156 4.527 0.003 0.000 0.352 407 F C 0.728 176.554 175.800 0.043 0.000 1.100 407 F CA -1.266 56.764 58.000 0.050 0.000 1.191 407 F CB 1.398 40.368 39.000 -0.050 0.000 1.128 407 F HN 0.166 nan 8.300 nan 0.000 0.533 408 V N 4.112 124.079 119.914 0.088 0.000 2.680 408 V HA 0.733 4.854 4.120 0.003 0.000 0.309 408 V C -0.494 175.501 176.094 -0.166 0.000 1.052 408 V CA -0.924 61.303 62.300 -0.122 0.000 0.908 408 V CB 2.269 33.899 31.823 -0.322 0.000 1.001 408 V HN 0.584 nan 8.190 nan 0.000 0.431 409 V N 2.093 121.894 119.914 -0.187 0.000 2.962 409 V HA 0.769 4.891 4.120 0.003 0.000 0.313 409 V C -2.926 172.971 176.094 -0.328 0.000 1.099 409 V CA -2.982 59.181 62.300 -0.229 0.000 0.971 409 V CB 1.985 33.713 31.823 -0.159 0.000 1.028 409 V HN 0.672 nan 8.190 nan 0.000 0.430 410 P HA 0.213 nan 4.420 nan 0.000 0.267 410 P C 0.759 177.709 177.300 -0.583 0.000 1.200 410 P CA 0.272 62.962 63.100 -0.683 0.000 0.772 410 P CB 0.673 31.574 31.700 -1.331 0.000 0.855 411 S N 1.247 116.712 115.700 -0.392 0.000 2.447 411 S HA -0.161 4.311 4.470 0.003 0.000 0.233 411 S C 1.471 175.992 174.600 -0.133 0.000 1.006 411 S CA 1.035 59.123 58.200 -0.187 0.000 0.957 411 S CB -1.037 62.121 63.200 -0.069 0.000 0.773 411 S HN 0.639 nan 8.310 nan 0.000 0.507 412 Y N 0.689 120.948 120.300 -0.069 0.000 2.574 412 Y HA 0.260 4.812 4.550 0.003 0.000 0.294 412 Y C 0.647 176.514 175.900 -0.055 0.000 1.142 412 Y CA -0.398 57.663 58.100 -0.065 0.000 1.314 412 Y CB -1.114 37.252 38.460 -0.157 0.000 0.991 412 Y HN 0.133 nan 8.280 nan 0.000 0.555 413 M N 1.859 121.439 119.600 -0.034 0.000 2.211 413 M HA 0.098 4.580 4.480 0.003 0.000 0.356 413 M C 0.707 177.027 176.300 0.034 0.000 1.216 413 M CA -0.069 55.258 55.300 0.046 0.000 1.134 413 M CB 0.694 33.268 32.600 -0.043 0.000 1.564 413 M HN 0.139 nan 8.290 nan 0.000 0.463 414 N N 1.201 119.937 118.700 0.061 0.000 2.166 414 N HA -0.066 4.676 4.740 0.003 0.000 0.186 414 N C 0.569 176.096 175.510 0.028 0.000 1.019 414 N CA 0.529 53.607 53.050 0.047 0.000 0.856 414 N CB -0.115 38.404 38.487 0.053 0.000 0.993 414 N HN 0.508 nan 8.380 nan 0.000 0.426 415 V N 1.947 121.876 119.914 0.024 0.000 2.763 415 V HA -0.021 4.101 4.120 0.003 0.000 0.306 415 V C 0.689 176.785 176.094 0.004 0.000 1.059 415 V CA 0.539 62.848 62.300 0.015 0.000 1.138 415 V CB 0.565 32.396 31.823 0.013 0.000 0.940 415 V HN 0.238 nan 8.190 nan 0.000 0.489 416 N N 2.765 121.468 118.700 0.004 0.000 2.168 416 N HA 0.152 4.894 4.740 0.003 0.000 0.216 416 N C -0.220 175.291 175.510 0.002 0.000 1.259 416 N CA 0.464 53.518 53.050 0.007 0.000 0.902 416 N CB 1.070 39.565 38.487 0.013 0.000 1.079 416 N HN 0.669 nan 8.380 nan 0.000 0.507 417 S N -0.306 115.385 115.700 -0.015 0.000 2.549 417 S HA 0.493 4.965 4.470 0.003 0.000 0.280 417 S C 1.019 175.561 174.600 -0.097 0.000 1.109 417 S CA -0.584 57.595 58.200 -0.036 0.000 0.905 417 S CB 0.985 64.177 63.200 -0.014 0.000 1.081 417 S HN 0.021 nan 8.310 nan 0.000 0.477 418 I N 2.571 123.027 120.570 -0.189 0.000 2.361 418 I HA -0.140 4.032 4.170 0.003 0.000 0.251 418 I C 2.418 178.296 176.117 -0.399 0.000 1.133 418 I CA 1.563 62.632 61.300 -0.386 0.000 1.413 418 I CB -0.204 37.333 38.000 -0.771 0.000 1.073 418 I HN 0.844 nan 8.210 nan 0.000 0.424 419 E N 0.336 120.419 120.200 -0.196 0.000 2.418 419 E HA -0.187 4.165 4.350 0.003 0.000 0.197 419 E C 0.629 177.219 176.600 -0.016 0.000 1.026 419 E CA 0.895 57.298 56.400 0.005 0.000 0.862 419 E CB -0.153 29.643 29.700 0.161 0.000 0.799 419 E HN 0.456 nan 8.360 nan 0.000 0.518 420 D N 0.917 121.289 120.400 -0.047 0.000 2.350 420 D HA 0.151 4.793 4.640 0.003 0.000 0.213 420 D C 0.472 176.758 176.300 -0.023 0.000 1.031 420 D CA 0.064 54.053 54.000 -0.017 0.000 0.861 420 D CB 0.198 40.996 40.800 -0.004 0.000 0.926 420 D HN 0.177 nan 8.370 nan 0.000 0.520 421 L N 0.772 121.935 121.223 -0.099 0.000 2.456 421 L HA 0.121 4.463 4.340 0.003 0.000 0.272 421 L C 1.744 178.643 176.870 0.049 0.000 1.189 421 L CA 0.295 55.083 54.840 -0.086 0.000 0.846 421 L CB 0.884 42.676 42.059 -0.446 0.000 1.111 421 L HN 0.053 nan 8.230 nan 0.000 0.475 422 T N -2.646 112.063 114.554 0.259 0.000 3.451 422 T HA 0.076 4.428 4.350 0.003 0.000 0.201 422 T C 0.811 175.778 174.700 0.445 0.000 0.965 422 T CA 0.226 62.509 62.100 0.304 0.000 1.088 422 T CB 0.046 69.012 68.868 0.163 0.000 1.251 422 T HN 0.567 nan 8.240 nan 0.000 0.325 423 N N 0.754 119.614 118.700 0.267 0.000 2.160 423 N HA 0.234 4.976 4.740 0.003 0.000 0.226 423 N C -0.182 175.336 175.510 0.013 0.000 1.256 423 N CA -0.328 52.773 53.050 0.085 0.000 0.890 423 N CB -0.107 38.398 38.487 0.031 0.000 1.116 423 N HN 0.423 nan 8.380 nan 0.000 0.517 424 Q N 0.678 120.570 119.800 0.152 0.000 2.474 424 Q HA 0.474 4.816 4.340 0.003 0.000 0.256 424 Q C 0.635 176.609 176.000 -0.043 0.000 1.048 424 Q CA 1.113 56.972 55.803 0.094 0.000 0.922 424 Q CB 0.280 29.128 28.738 0.183 0.000 1.288 424 Q HN 0.371 nan 8.270 nan 0.000 0.484 425 A N 2.193 124.983 122.820 -0.050 0.000 2.832 425 A HA -0.300 4.022 4.320 0.003 0.000 0.280 425 A C 0.659 178.102 177.584 -0.235 0.000 1.464 425 A CA 0.876 52.854 52.037 -0.098 0.000 0.804 425 A CB -2.358 16.633 19.000 -0.016 0.000 1.020 425 A HN 0.955 nan 8.150 nan 0.000 0.563 426 N N -1.129 117.416 118.700 -0.258 0.000 2.714 426 N HA -0.228 4.514 4.740 0.003 0.000 0.250 426 N C 0.130 175.321 175.510 -0.532 0.000 1.117 426 N CA 2.085 54.952 53.050 -0.304 0.000 0.719 426 N CB -1.679 36.687 38.487 -0.203 0.000 1.081 426 N HN 1.138 nan 8.380 nan 0.000 0.557 427 K N -1.885 117.923 120.400 -0.987 0.000 3.071 427 K HA -0.219 4.103 4.320 0.003 0.000 0.262 427 K C -0.759 175.170 176.600 -1.117 0.000 0.977 427 K CA 1.420 56.507 56.287 -2.001 0.000 0.721 427 K CB -2.060 29.542 32.500 -1.497 0.000 1.293 427 K HN 0.458 nan 8.250 nan 0.000 0.475 428 T N 0.831 115.014 114.554 -0.620 0.000 2.863 428 T HA 0.528 4.880 4.350 0.003 0.000 0.285 428 T C -0.100 174.624 174.700 0.040 0.000 1.009 428 T CA -0.793 61.208 62.100 -0.164 0.000 0.989 428 T CB 1.452 70.229 68.868 -0.152 0.000 1.004 428 T HN 0.052 nan 8.240 nan 0.000 0.455 429 I N 3.131 123.729 120.570 0.047 0.000 2.321 429 I HA 0.241 4.413 4.170 0.003 0.000 0.291 429 I C 0.637 176.703 176.117 -0.084 0.000 0.998 429 I CA -0.496 60.747 61.300 -0.095 0.000 1.227 429 I CB 1.056 38.900 38.000 -0.259 0.000 1.368 429 I HN 0.566 nan 8.210 nan 0.000 0.466 430 T N 6.382 120.877 114.554 -0.099 0.000 2.776 430 T HA 0.416 4.768 4.350 0.003 0.000 0.292 430 T C 0.738 175.409 174.700 -0.048 0.000 0.921 430 T CA -0.301 61.758 62.100 -0.068 0.000 1.038 430 T CB 0.604 69.425 68.868 -0.077 0.000 0.910 430 T HN 0.848 nan 8.240 nan 0.000 0.536 431 G N 2.363 111.152 108.800 -0.019 0.000 2.671 431 G HA2 0.811 4.773 3.960 0.003 0.000 0.275 431 G HA3 0.811 4.773 3.960 0.003 0.000 0.275 431 G C 0.036 174.951 174.900 0.025 0.000 1.368 431 G CA -0.900 44.208 45.100 0.013 0.000 1.044 431 G HN 0.713 nan 8.290 nan 0.000 0.543 432 I N -3.406 117.179 120.570 0.025 0.000 4.442 432 I HA 0.695 4.867 4.170 0.003 0.000 0.209 432 I C -0.651 175.456 176.117 -0.016 0.000 1.016 432 I CA -0.986 60.325 61.300 0.017 0.000 1.579 432 I CB 0.392 38.403 38.000 0.018 0.000 1.300 432 I HN 0.199 nan 8.210 nan 0.000 0.409 433 E N 2.280 122.452 120.200 -0.045 0.000 2.414 433 E HA 0.114 4.466 4.350 0.003 0.000 0.263 433 E C -1.963 174.608 176.600 -0.050 0.000 1.000 433 E CA -1.109 55.262 56.400 -0.047 0.000 0.914 433 E CB 0.145 29.803 29.700 -0.069 0.000 0.948 433 E HN 0.341 nan 8.360 nan 0.000 0.444 434 P HA -0.125 nan 4.420 nan 0.000 0.219 434 P C 0.976 178.255 177.300 -0.035 0.000 1.146 434 P CA 1.230 64.316 63.100 -0.024 0.000 0.808 434 P CB 0.272 31.962 31.700 -0.015 0.000 0.779 435 G N -1.131 107.640 108.800 -0.049 0.000 2.920 435 G HA2 0.243 4.205 3.960 0.003 0.000 0.208 435 G HA3 0.243 4.205 3.960 0.003 0.000 0.208 435 G C 0.514 175.363 174.900 -0.085 0.000 1.159 435 G CA 0.214 45.280 45.100 -0.057 0.000 0.784 435 G HN 0.423 nan 8.290 nan 0.000 0.535 436 A N -0.221 122.534 122.820 -0.108 0.000 2.340 436 A HA 0.600 4.922 4.320 0.003 0.000 0.268 436 A C 1.759 179.259 177.584 -0.141 0.000 1.100 436 A CA 0.282 52.218 52.037 -0.167 0.000 0.803 436 A CB 0.804 19.671 19.000 -0.222 0.000 1.043 436 A HN 0.315 nan 8.150 nan 0.000 0.488 437 G N 0.373 109.070 108.800 -0.173 0.000 2.442 437 G HA2 -0.153 3.809 3.960 0.003 0.000 0.219 437 G HA3 -0.153 3.809 3.960 0.003 0.000 0.219 437 G C 1.330 176.178 174.900 -0.087 0.000 1.141 437 G CA 1.263 46.288 45.100 -0.124 0.000 0.763 437 G HN 1.045 nan 8.290 nan 0.000 0.554 438 V N 0.773 120.623 119.914 -0.107 0.000 2.626 438 V HA -0.082 4.040 4.120 0.003 0.000 0.252 438 V C 2.621 178.730 176.094 0.025 0.000 1.067 438 V CA 1.757 64.045 62.300 -0.020 0.000 1.081 438 V CB -0.232 31.602 31.823 0.018 0.000 0.686 438 V HN 0.298 nan 8.190 nan 0.000 0.468 439 M N -0.179 119.415 119.600 -0.009 0.000 2.200 439 M HA 0.025 4.507 4.480 0.003 0.000 0.265 439 M C 2.445 178.762 176.300 0.028 0.000 1.066 439 M CA 1.841 57.154 55.300 0.022 0.000 1.127 439 M CB -1.507 31.088 32.600 -0.007 0.000 1.379 439 M HN 0.479 nan 8.290 nan 0.000 0.420 440 A N 0.617 123.437 122.820 0.001 0.000 1.883 440 A HA -0.039 4.283 4.320 0.003 0.000 0.217 440 A C 2.442 180.035 177.584 0.016 0.000 1.186 440 A CA 2.229 54.268 52.037 0.004 0.000 0.624 440 A CB -0.931 18.061 19.000 -0.014 0.000 0.822 440 A HN 0.467 nan 8.150 nan 0.000 0.444 441 A N -0.779 122.047 122.820 0.010 0.000 1.902 441 A HA -0.061 4.260 4.320 0.003 0.000 0.217 441 A C 2.447 180.043 177.584 0.021 0.000 1.181 441 A CA 2.052 54.089 52.037 0.001 0.000 0.623 441 A CB -0.853 18.138 19.000 -0.015 0.000 0.818 441 A HN 0.446 nan 8.150 nan 0.000 0.443 442 S N -0.313 115.442 115.700 0.092 0.000 2.368 442 S HA -0.174 4.297 4.470 0.003 0.000 0.225 442 S C 1.855 176.568 174.600 0.187 0.000 1.030 442 S CA 1.593 59.929 58.200 0.228 0.000 0.999 442 S CB -0.311 63.086 63.200 0.330 0.000 0.844 442 S HN 0.716 nan 8.310 nan 0.000 0.459 443 E N 1.035 121.306 120.200 0.118 0.000 2.058 443 E HA -0.201 4.150 4.350 0.003 0.000 0.194 443 E C 2.140 178.787 176.600 0.078 0.000 0.997 443 E CA 1.081 57.537 56.400 0.093 0.000 0.801 443 E CB -0.138 29.597 29.700 0.058 0.000 0.746 443 E HN 0.395 nan 8.360 nan 0.000 0.450 444 K N 0.472 120.903 120.400 0.052 0.000 2.063 444 K HA -0.156 4.166 4.320 0.003 0.000 0.208 444 K C 2.081 178.713 176.600 0.055 0.000 1.048 444 K CA 1.723 58.032 56.287 0.036 0.000 0.928 444 K CB -0.042 32.464 32.500 0.011 0.000 0.713 444 K HN 0.031 nan 8.250 nan 0.000 0.442 445 T N 1.726 116.316 114.554 0.060 0.000 2.746 445 T HA -0.092 4.260 4.350 0.003 0.000 0.267 445 T C 1.723 176.531 174.700 0.180 0.000 1.039 445 T CA 1.142 63.297 62.100 0.092 0.000 1.142 445 T CB -0.052 68.738 68.868 -0.129 0.000 0.866 445 T HN 0.181 nan 8.240 nan 0.000 0.444 446 L N 1.022 122.347 121.223 0.170 0.000 2.217 446 L HA 0.010 4.352 4.340 0.003 0.000 0.211 446 L C 1.834 178.783 176.870 0.131 0.000 1.107 446 L CA 0.766 55.706 54.840 0.167 0.000 0.783 446 L CB -0.312 41.853 42.059 0.177 0.000 0.919 446 L HN 0.209 nan 8.230 nan 0.000 0.442 447 N N -1.303 117.458 118.700 0.102 0.000 2.322 447 N HA 0.018 4.760 4.740 0.003 0.000 0.194 447 N C 1.251 176.787 175.510 0.043 0.000 1.126 447 N CA 0.312 53.403 53.050 0.068 0.000 0.845 447 N CB 0.830 39.346 38.487 0.048 0.000 0.976 447 N HN 0.104 nan 8.380 nan 0.000 0.475 448 S N -0.957 114.777 115.700 0.057 0.000 2.554 448 S HA 0.213 4.685 4.470 0.003 0.000 0.227 448 S C -0.118 174.417 174.600 -0.107 0.000 1.050 448 S CA -0.259 57.915 58.200 -0.042 0.000 0.927 448 S CB 0.606 63.747 63.200 -0.098 0.000 0.859 448 S HN 0.206 nan 8.310 nan 0.000 0.494 449 Y N 2.432 122.711 120.300 -0.036 0.000 2.328 449 Y HA 0.303 4.855 4.550 0.003 0.000 0.337 449 Y C 0.922 176.804 175.900 -0.030 0.000 1.008 449 Y CA -0.893 57.178 58.100 -0.047 0.000 1.129 449 Y CB 0.832 39.246 38.460 -0.077 0.000 1.185 449 Y HN -0.006 nan 8.280 nan 0.000 0.476 450 D N 1.336 121.795 120.400 0.099 0.000 2.117 450 D HA -0.204 4.438 4.640 0.003 0.000 0.197 450 D C 1.609 177.961 176.300 0.087 0.000 0.987 450 D CA 1.447 55.489 54.000 0.070 0.000 0.829 450 D CB -0.016 40.809 40.800 0.041 0.000 0.961 450 D HN 0.701 nan 8.370 nan 0.000 0.460 451 N N 0.851 119.604 118.700 0.089 0.000 2.453 451 N HA -0.146 4.596 4.740 0.003 0.000 0.183 451 N C 1.543 177.081 175.510 0.047 0.000 1.041 451 N CA 0.412 53.503 53.050 0.069 0.000 0.900 451 N CB -0.403 38.106 38.487 0.037 0.000 0.961 451 N HN 0.288 nan 8.380 nan 0.000 0.443 452 L N 0.276 121.506 121.223 0.011 0.000 2.653 452 L HA 0.188 4.530 4.340 0.003 0.000 0.231 452 L C 2.313 179.298 176.870 0.192 0.000 1.153 452 L CA -0.122 54.692 54.840 -0.044 0.000 0.933 452 L CB -0.078 41.905 42.059 -0.126 0.000 1.175 452 L HN 0.116 nan 8.230 nan 0.000 0.473 453 K N 0.740 121.246 120.400 0.177 0.000 2.152 453 K HA -0.175 4.147 4.320 0.003 0.000 0.206 453 K C 0.535 177.241 176.600 0.176 0.000 1.048 453 K CA 1.467 57.846 56.287 0.153 0.000 0.933 453 K CB 0.214 32.780 32.500 0.110 0.000 0.721 453 K HN 0.286 nan 8.250 nan 0.000 0.447 454 D N -0.516 120.026 120.400 0.238 0.000 2.427 454 D HA 0.040 4.682 4.640 0.003 0.000 0.224 454 D C -0.676 175.717 176.300 0.155 0.000 1.157 454 D CA 0.046 54.143 54.000 0.161 0.000 0.828 454 D CB 0.027 40.885 40.800 0.096 0.000 0.974 454 D HN 0.138 nan 8.370 nan 0.000 0.498 455 W N 1.408 122.716 121.300 0.014 0.000 2.436 455 W HA 0.367 5.029 4.660 0.003 0.000 0.347 455 W C 0.586 177.103 176.519 -0.003 0.000 1.136 455 W CA -0.684 56.660 57.345 -0.002 0.000 1.286 455 W CB 1.271 30.731 29.460 -0.000 0.000 1.253 455 W HN -0.424 nan 8.180 nan 0.000 0.617 456 K N 2.406 122.902 120.400 0.161 0.000 2.471 456 K HA 0.453 4.775 4.320 0.003 0.000 0.252 456 K C -1.650 174.998 176.600 0.080 0.000 0.938 456 K CA -0.963 55.373 56.287 0.081 0.000 0.796 456 K CB 1.384 33.884 32.500 0.000 0.000 1.161 456 K HN 0.425 nan 8.250 nan 0.000 0.425 457 L N 5.412 126.680 121.223 0.075 0.000 2.278 457 L HA 0.280 4.622 4.340 0.003 0.000 0.287 457 L C -1.261 175.622 176.870 0.021 0.000 1.072 457 L CA -0.063 54.806 54.840 0.048 0.000 0.819 457 L CB 1.204 43.304 42.059 0.068 0.000 1.176 457 L HN 0.363 nan 8.230 nan 0.000 0.435 458 V N 8.375 128.290 119.914 0.002 0.000 2.294 458 V HA 0.393 4.515 4.120 0.003 0.000 0.272 458 V C -1.991 174.100 176.094 -0.005 0.000 1.027 458 V CA -1.427 60.869 62.300 -0.007 0.000 0.823 458 V CB 0.847 32.657 31.823 -0.021 0.000 1.030 458 V HN 0.722 nan 8.190 nan 0.000 0.457 459 P HA 0.372 nan 4.420 nan 0.000 0.274 459 P C 0.301 177.600 177.300 -0.000 0.000 1.237 459 P CA 0.061 63.161 63.100 0.001 0.000 0.793 459 P CB 1.346 33.046 31.700 -0.000 0.000 0.977 460 S N -0.137 115.565 115.700 0.003 0.000 5.007 460 S HA 0.538 5.010 4.470 0.003 0.000 0.151 460 S C -0.112 174.495 174.600 0.012 0.000 1.182 460 S CA 0.204 58.408 58.200 0.007 0.000 1.145 460 S CB -0.052 63.154 63.200 0.009 0.000 2.073 460 S HN 0.593 nan 8.310 nan 0.000 0.745 461 S N -0.091 115.624 115.700 0.025 0.000 2.615 461 S HA 0.654 5.126 4.470 0.003 0.000 0.269 461 S C 0.363 175.004 174.600 0.068 0.000 1.161 461 S CA 0.057 58.278 58.200 0.034 0.000 0.817 461 S CB 0.957 64.180 63.200 0.038 0.000 1.131 461 S HN 0.407 nan 8.310 nan 0.000 0.467 462 S N 0.592 116.349 115.700 0.095 0.000 2.368 462 S HA 0.047 4.518 4.470 0.003 0.000 0.225 462 S C 2.053 176.764 174.600 0.185 0.000 1.030 462 S CA 1.561 59.877 58.200 0.194 0.000 0.999 462 S CB -1.157 62.199 63.200 0.261 0.000 0.844 462 S HN 1.015 nan 8.310 nan 0.000 0.459 463 G N 1.532 110.430 108.800 0.164 0.000 2.446 463 G HA2 -0.115 3.847 3.960 0.003 0.000 0.217 463 G HA3 -0.115 3.847 3.960 0.003 0.000 0.217 463 G C 1.584 176.556 174.900 0.119 0.000 1.168 463 G CA 0.973 46.171 45.100 0.163 0.000 0.771 463 G HN 0.583 nan 8.290 nan 0.000 0.551 464 A N 0.373 123.243 122.820 0.083 0.000 1.933 464 A HA -0.017 4.305 4.320 0.003 0.000 0.218 464 A C 2.295 179.903 177.584 0.040 0.000 1.175 464 A CA 2.079 54.149 52.037 0.055 0.000 0.628 464 A CB -0.389 18.633 19.000 0.037 0.000 0.814 464 A HN 0.379 nan 8.150 nan 0.000 0.444 465 M N 0.829 120.453 119.600 0.041 0.000 2.132 465 M HA -0.130 4.351 4.480 0.003 0.000 0.263 465 M C 2.197 178.481 176.300 -0.027 0.000 1.065 465 M CA 2.620 57.921 55.300 0.002 0.000 1.122 465 M CB -1.186 31.423 32.600 0.016 0.000 1.365 465 M HN 0.607 nan 8.290 nan 0.000 0.411 466 T N -1.891 112.674 114.554 0.018 0.000 2.904 466 T HA -0.025 4.327 4.350 0.003 0.000 0.267 466 T C 1.889 176.648 174.700 0.099 0.000 1.059 466 T CA 1.236 63.357 62.100 0.035 0.000 1.137 466 T CB -1.060 67.905 68.868 0.162 0.000 0.879 466 T HN 0.205 nan 8.240 nan 0.000 0.467 467 V N 2.208 122.182 119.914 0.101 0.000 2.343 467 V HA -0.091 4.031 4.120 0.003 0.000 0.247 467 V C 3.251 179.362 176.094 0.028 0.000 1.051 467 V CA 1.731 64.081 62.300 0.083 0.000 1.036 467 V CB -1.397 30.469 31.823 0.073 0.000 0.654 467 V HN 0.686 nan 8.190 nan 0.000 0.451 468 A N -0.338 122.480 122.820 -0.004 0.000 1.930 468 A HA -0.174 4.147 4.320 0.003 0.000 0.217 468 A C 2.149 179.682 177.584 -0.086 0.000 1.175 468 A CA 1.926 53.940 52.037 -0.038 0.000 0.627 468 A CB -0.553 18.422 19.000 -0.042 0.000 0.815 468 A HN 0.452 nan 8.150 nan 0.000 0.443 469 L N 0.210 121.357 121.223 -0.128 0.000 2.042 469 L HA -0.064 4.278 4.340 0.003 0.000 0.210 469 L C 2.381 179.059 176.870 -0.320 0.000 1.076 469 L CA 2.403 57.092 54.840 -0.252 0.000 0.749 469 L CB -1.044 40.818 42.059 -0.329 0.000 0.893 469 L HN 0.299 nan 8.230 nan 0.000 0.432 470 G N -1.297 107.394 108.800 -0.181 0.000 2.421 470 G HA2 -0.215 3.747 3.960 0.003 0.000 0.216 470 G HA3 -0.215 3.747 3.960 0.003 0.000 0.216 470 G C 1.421 176.288 174.900 -0.054 0.000 1.171 470 G CA 0.619 45.664 45.100 -0.091 0.000 0.775 470 G HN 0.418 nan 8.290 nan 0.000 0.543 471 E N 0.961 121.143 120.200 -0.030 0.000 2.106 471 E HA -0.032 4.320 4.350 0.003 0.000 0.192 471 E C 2.923 179.508 176.600 -0.025 0.000 0.984 471 E CA 0.974 57.368 56.400 -0.011 0.000 0.806 471 E CB -0.615 29.082 29.700 -0.005 0.000 0.750 471 E HN 0.352 nan 8.360 nan 0.000 0.458 472 A N 1.287 124.074 122.820 -0.055 0.000 1.877 472 A HA -0.152 4.170 4.320 0.003 0.000 0.216 472 A C 2.341 179.923 177.584 -0.003 0.000 1.186 472 A CA 1.205 53.219 52.037 -0.038 0.000 0.620 472 A CB -0.658 18.299 19.000 -0.071 0.000 0.822 472 A HN 0.178 nan 8.150 nan 0.000 0.443 473 I N -0.753 119.781 120.570 -0.060 0.000 2.315 473 I HA -0.218 3.954 4.170 0.003 0.000 0.248 473 I C 2.504 178.661 176.117 0.067 0.000 1.117 473 I CA 1.608 62.920 61.300 0.020 0.000 1.404 473 I CB -0.199 37.696 38.000 -0.175 0.000 1.071 473 I HN 0.393 nan 8.210 nan 0.000 0.419 474 K N 1.032 121.456 120.400 0.039 0.000 2.103 474 K HA -0.212 4.110 4.320 0.003 0.000 0.207 474 K C 1.612 178.239 176.600 0.045 0.000 1.048 474 K CA 1.523 57.844 56.287 0.057 0.000 0.930 474 K CB 0.061 32.589 32.500 0.047 0.000 0.716 474 K HN 0.396 nan 8.250 nan 0.000 0.444 475 Q N -0.874 118.945 119.800 0.032 0.000 2.220 475 Q HA 0.015 4.357 4.340 0.003 0.000 0.205 475 Q C -0.679 175.348 176.000 0.045 0.000 0.865 475 Q CA -0.151 55.667 55.803 0.025 0.000 0.960 475 Q CB 0.487 29.232 28.738 0.011 0.000 1.097 475 Q HN 0.354 nan 8.270 nan 0.000 0.493 476 H N 0.663 119.653 119.070 -0.133 0.000 2.741 476 H HA -0.136 4.422 4.556 0.003 0.000 0.305 476 H C -0.596 174.603 175.328 -0.216 0.000 1.169 476 H CA 0.650 56.474 56.048 -0.373 0.000 1.144 476 H CB -0.285 29.220 29.762 -0.428 0.000 1.397 476 H HN 0.114 nan 8.280 nan 0.000 0.409 477 K N 1.169 121.578 120.400 0.015 0.000 2.118 477 K HA 0.145 4.467 4.320 0.003 0.000 0.264 477 K C 0.252 176.923 176.600 0.118 0.000 1.000 477 K CA -0.615 55.700 56.287 0.047 0.000 0.929 477 K CB 0.664 33.175 32.500 0.018 0.000 1.021 477 K HN 0.172 nan 8.250 nan 0.000 0.463 478 D N 1.485 121.935 120.400 0.084 0.000 2.424 478 D HA 0.237 4.879 4.640 0.003 0.000 0.244 478 D C -0.119 176.179 176.300 -0.004 0.000 1.134 478 D CA 0.292 54.329 54.000 0.063 0.000 0.881 478 D CB 0.506 41.332 40.800 0.043 0.000 1.191 478 D HN 0.336 nan 8.370 nan 0.000 0.445 479 I N 0.896 121.438 120.570 -0.046 0.000 2.842 479 I HA 0.268 4.440 4.170 0.003 0.000 0.297 479 I C -1.711 174.347 176.117 -0.099 0.000 1.380 479 I CA -0.704 60.548 61.300 -0.080 0.000 1.018 479 I CB 1.932 39.862 38.000 -0.116 0.000 1.311 479 I HN 0.001 nan 8.210 nan 0.000 0.439 480 V N 7.282 127.144 119.914 -0.087 0.000 2.443 480 V HA 0.485 4.607 4.120 0.003 0.000 0.293 480 V C -0.119 175.866 176.094 -0.181 0.000 1.021 480 V CA -0.465 61.759 62.300 -0.127 0.000 0.848 480 V CB 1.368 33.133 31.823 -0.096 0.000 0.998 480 V HN 0.553 nan 8.190 nan 0.000 0.424 481 I N 1.506 121.966 120.570 -0.183 0.000 2.750 481 I HA 0.724 4.896 4.170 0.003 0.000 0.308 481 I C 0.625 176.704 176.117 -0.064 0.000 1.016 481 I CA -0.590 60.620 61.300 -0.152 0.000 1.098 481 I CB 2.327 40.217 38.000 -0.184 0.000 1.279 481 I HN 0.623 nan 8.210 nan 0.000 0.454 482 T N 1.570 116.139 114.554 0.024 0.000 2.978 482 T HA 0.500 4.852 4.350 0.003 0.000 0.278 482 T C 0.371 175.224 174.700 0.256 0.000 0.945 482 T CA -0.471 61.750 62.100 0.202 0.000 1.070 482 T CB -0.600 68.384 68.868 0.193 0.000 0.948 482 T HN 0.939 nan 8.240 nan 0.000 0.617 483 G N 2.778 111.712 108.800 0.223 0.000 2.488 483 G HA2 0.686 4.648 3.960 0.003 0.000 0.318 483 G HA3 0.686 4.648 3.960 0.003 0.000 0.318 483 G C -1.024 174.169 174.900 0.488 0.000 1.188 483 G CA -1.470 43.697 45.100 0.111 0.000 0.944 483 G HN 0.957 nan 8.290 nan 0.000 0.495 484 W N -1.074 120.350 121.300 0.206 0.000 3.137 484 W HA 0.749 5.411 4.660 0.004 0.000 0.324 484 W C -0.921 175.823 176.519 0.376 0.000 1.253 484 W CA -1.115 56.401 57.345 0.284 0.000 1.183 484 W CB 1.007 30.549 29.460 0.137 0.000 1.424 484 W HN 0.588 nan 8.180 nan 0.000 0.566 485 S N 1.642 117.600 115.700 0.430 0.000 2.549 485 S HA 0.655 5.127 4.470 0.003 0.000 0.280 485 S C -2.835 171.947 174.600 0.303 0.000 1.109 485 S CA -1.205 57.122 58.200 0.212 0.000 0.905 485 S CB 2.182 65.363 63.200 -0.031 0.000 1.081 485 S HN 0.270 nan 8.310 nan 0.000 0.477 486 P HA 0.390 nan 4.420 nan 0.000 0.275 486 P C -0.943 176.479 177.300 0.204 0.000 1.228 486 P CA -0.037 63.138 63.100 0.124 0.000 0.786 486 P CB 0.395 32.113 31.700 0.029 0.000 0.927 487 H N 2.410 121.495 119.070 0.024 0.000 3.085 487 H HA 0.064 4.622 4.556 0.003 0.000 0.356 487 H C 0.531 175.804 175.328 -0.092 0.000 1.178 487 H CA -0.627 55.325 56.048 -0.159 0.000 1.214 487 H CB 1.036 30.451 29.762 -0.578 0.000 1.881 487 H HN 0.612 nan 8.280 nan 0.000 0.538 488 W N 5.178 126.368 121.300 -0.183 0.000 2.387 488 W HA -0.145 4.516 4.660 0.002 0.000 0.272 488 W C 1.507 178.062 176.519 0.061 0.000 1.224 488 W CA 1.122 58.439 57.345 -0.046 0.000 1.210 488 W CB -0.758 28.624 29.460 -0.130 0.000 1.125 488 W HN 0.557 nan 8.180 nan 0.000 0.572 489 M N -0.498 119.077 119.600 -0.041 0.000 2.279 489 M HA -0.090 4.392 4.480 0.003 0.000 0.264 489 M C 1.533 177.742 176.300 -0.151 0.000 1.062 489 M CA 1.793 56.994 55.300 -0.166 0.000 1.099 489 M CB -1.392 30.821 32.600 -0.644 0.000 1.394 489 M HN -0.189 nan 8.290 nan 0.000 0.426 490 F N 1.342 121.265 119.950 -0.045 0.000 2.407 490 F HA -0.014 4.515 4.527 0.003 0.000 0.299 490 F C 2.511 178.312 175.800 0.003 0.000 1.097 490 F CA 1.031 59.004 58.000 -0.045 0.000 1.422 490 F CB -0.682 38.270 39.000 -0.080 0.000 1.067 490 F HN 0.411 nan 8.300 nan 0.000 0.539 491 N N 0.846 119.658 118.700 0.187 0.000 2.305 491 N HA -0.120 4.622 4.740 0.003 0.000 0.179 491 N C 1.899 177.431 175.510 0.037 0.000 1.019 491 N CA 0.913 54.034 53.050 0.118 0.000 0.869 491 N CB -0.067 38.494 38.487 0.123 0.000 1.000 491 N HN 0.216 nan 8.380 nan 0.000 0.431 492 K N -1.195 119.193 120.400 -0.021 0.000 2.057 492 K HA -0.105 4.217 4.320 0.003 0.000 0.207 492 K C -0.063 176.295 176.600 -0.404 0.000 1.049 492 K CA 1.162 57.282 56.287 -0.277 0.000 0.931 492 K CB 0.049 32.266 32.500 -0.472 0.000 0.714 492 K HN 0.098 nan 8.250 nan 0.000 0.440 493 Y N -0.438 119.878 120.300 0.027 0.000 2.621 493 Y HA 0.257 4.809 4.550 0.003 0.000 0.334 493 Y C -0.606 175.270 175.900 -0.040 0.000 1.074 493 Y CA -1.855 56.230 58.100 -0.026 0.000 1.149 493 Y CB 0.961 39.360 38.460 -0.102 0.000 1.302 493 Y HN -0.114 nan 8.280 nan 0.000 0.501 494 D N 1.833 122.318 120.400 0.141 0.000 2.443 494 D HA 0.419 5.061 4.640 0.003 0.000 0.221 494 D C -1.167 175.114 176.300 -0.032 0.000 1.097 494 D CA 0.179 54.216 54.000 0.061 0.000 0.865 494 D CB -0.122 40.715 40.800 0.063 0.000 1.034 494 D HN 0.491 nan 8.370 nan 0.000 0.511 495 L N 2.637 123.846 121.223 -0.024 0.000 2.279 495 L HA 0.633 4.975 4.340 0.003 0.000 0.262 495 L C 0.039 176.910 176.870 0.001 0.000 1.019 495 L CA -1.111 53.655 54.840 -0.124 0.000 0.823 495 L CB 1.983 43.836 42.059 -0.343 0.000 1.358 495 L HN 0.237 nan 8.230 nan 0.000 0.432 496 K N -0.349 120.022 120.400 -0.048 0.000 2.527 496 K HA 0.492 4.814 4.320 0.003 0.000 0.260 496 K C -1.838 174.753 176.600 -0.016 0.000 0.937 496 K CA -0.943 55.357 56.287 0.022 0.000 0.826 496 K CB 1.623 34.133 32.500 0.018 0.000 1.359 496 K HN 0.188 nan 8.250 nan 0.000 0.434 497 Y N 1.515 121.872 120.300 0.095 0.000 2.309 497 Y HA 0.219 4.771 4.550 0.003 0.000 0.327 497 Y C 0.419 176.332 175.900 0.022 0.000 1.172 497 Y CA -0.439 57.701 58.100 0.067 0.000 1.280 497 Y CB 0.872 39.349 38.460 0.027 0.000 1.234 497 Y HN 0.310 nan 8.280 nan 0.000 0.512 498 L N 3.725 125.068 121.223 0.201 0.000 2.349 498 L HA 0.388 4.730 4.340 0.003 0.000 0.275 498 L C 0.564 177.465 176.870 0.052 0.000 1.115 498 L CA -0.882 54.011 54.840 0.088 0.000 0.820 498 L CB 0.587 42.682 42.059 0.060 0.000 1.135 498 L HN 0.741 nan 8.230 nan 0.000 0.445 499 A N 2.147 124.977 122.820 0.016 0.000 2.531 499 A HA 0.032 4.354 4.320 0.003 0.000 0.236 499 A C 0.060 177.622 177.584 -0.038 0.000 1.062 499 A CA 0.091 52.123 52.037 -0.008 0.000 0.760 499 A CB -0.025 18.975 19.000 0.000 0.000 0.995 499 A HN 0.767 nan 8.150 nan 0.000 0.501 500 D N 2.040 122.423 120.400 -0.029 0.000 2.502 500 D HA 0.311 4.953 4.640 0.003 0.000 0.301 500 D C -1.501 174.838 176.300 0.065 0.000 1.202 500 D CA -1.446 52.551 54.000 -0.004 0.000 0.878 500 D CB 0.655 41.412 40.800 -0.071 0.000 1.062 500 D HN 0.223 nan 8.370 nan 0.000 0.499 501 P HA -0.117 nan 4.420 nan 0.000 0.220 501 P C 0.850 178.160 177.300 0.016 0.000 1.148 501 P CA 0.704 63.836 63.100 0.054 0.000 0.803 501 P CB 0.427 32.163 31.700 0.061 0.000 0.782 502 K N -1.081 119.334 120.400 0.025 0.000 2.418 502 K HA 0.150 4.472 4.320 0.003 0.000 0.195 502 K C 1.345 177.910 176.600 -0.059 0.000 1.035 502 K CA 0.647 56.865 56.287 -0.116 0.000 1.003 502 K CB -0.394 31.868 32.500 -0.396 0.000 0.793 502 K HN 0.155 nan 8.250 nan 0.000 0.494 503 G N 2.005 110.800 108.800 -0.008 0.000 2.155 503 G HA2 -0.327 3.635 3.960 0.003 0.000 0.257 503 G HA3 -0.327 3.635 3.960 0.003 0.000 0.257 503 G C 0.895 175.773 174.900 -0.035 0.000 0.983 503 G CA 1.027 46.108 45.100 -0.030 0.000 0.676 503 G HN 0.436 nan 8.290 nan 0.000 0.528 504 T N -2.499 112.047 114.554 -0.014 0.000 3.072 504 T HA 0.207 4.559 4.350 0.003 0.000 0.266 504 T C 2.021 176.684 174.700 -0.062 0.000 1.127 504 T CA 1.338 63.422 62.100 -0.027 0.000 1.107 504 T CB -0.060 68.813 68.868 0.008 0.000 0.910 504 T HN 0.193 nan 8.240 nan 0.000 0.513 505 M N 1.391 120.931 119.600 -0.099 0.000 2.494 505 M HA 0.342 4.823 4.480 0.003 0.000 0.232 505 M C 1.378 177.630 176.300 -0.080 0.000 1.137 505 M CA 0.242 55.466 55.300 -0.126 0.000 1.012 505 M CB -1.081 31.394 32.600 -0.208 0.000 1.567 505 M HN 0.622 nan 8.290 nan 0.000 0.486 506 G N 0.864 109.625 108.800 -0.065 0.000 2.710 506 G HA2 -0.161 3.801 3.960 0.003 0.000 0.668 506 G HA3 -0.161 3.801 3.960 0.003 0.000 0.668 506 G C -0.186 174.676 174.900 -0.063 0.000 1.320 506 G CA -0.337 44.732 45.100 -0.052 0.000 0.860 506 G HN 0.446 nan 8.290 nan 0.000 0.538 507 T N -2.203 112.320 114.554 -0.051 0.000 2.922 507 T HA 0.842 5.194 4.350 0.003 0.000 0.281 507 T C 1.029 175.696 174.700 -0.055 0.000 1.005 507 T CA 0.597 62.661 62.100 -0.060 0.000 0.982 507 T CB 1.317 70.157 68.868 -0.047 0.000 1.158 507 T HN 2.281 nan 8.240 nan 0.000 0.566 508 S N -0.473 115.187 115.700 -0.066 0.000 2.632 508 S HA 0.508 4.980 4.470 0.003 0.000 0.267 508 S C -0.412 174.165 174.600 -0.038 0.000 1.276 508 S CA -0.822 57.340 58.200 -0.063 0.000 0.998 508 S CB 0.432 63.576 63.200 -0.093 0.000 0.953 508 S HN 0.821 nan 8.310 nan 0.000 0.547 509 E N 0.340 120.525 120.200 -0.026 0.000 2.320 509 E HA 0.469 4.820 4.350 0.003 0.000 0.264 509 E C -1.009 175.520 176.600 -0.117 0.000 0.923 509 E CA -1.061 55.325 56.400 -0.024 0.000 0.796 509 E CB 1.278 31.033 29.700 0.093 0.000 1.262 509 E HN 0.621 nan 8.360 nan 0.000 0.428 510 N N 0.648 119.258 118.700 -0.150 0.000 2.335 510 N HA 0.461 5.203 4.740 0.003 0.000 0.304 510 N C -0.747 174.556 175.510 -0.346 0.000 1.135 510 N CA -0.528 52.380 53.050 -0.238 0.000 0.817 510 N CB 1.405 39.788 38.487 -0.174 0.000 1.294 510 N HN 0.335 nan 8.380 nan 0.000 0.497 511 I N 1.247 121.535 120.570 -0.470 0.000 2.365 511 I HA 0.283 4.455 4.170 0.003 0.000 0.291 511 I C 0.190 176.172 176.117 -0.225 0.000 1.004 511 I CA -0.473 60.530 61.300 -0.494 0.000 1.311 511 I CB 0.639 38.282 38.000 -0.595 0.000 1.401 511 I HN 0.193 nan 8.210 nan 0.000 0.491 512 N N 3.470 122.094 118.700 -0.126 0.000 2.381 512 N HA 0.474 5.216 4.740 0.003 0.000 0.294 512 N C -0.948 174.514 175.510 -0.080 0.000 1.216 512 N CA -0.586 52.405 53.050 -0.098 0.000 0.803 512 N CB 2.442 40.878 38.487 -0.085 0.000 1.372 512 N HN 0.448 nan 8.380 nan 0.000 0.500 513 T N 1.450 115.946 114.554 -0.096 0.000 2.771 513 T HA 0.559 4.911 4.350 0.003 0.000 0.281 513 T C 0.183 174.815 174.700 -0.114 0.000 0.982 513 T CA -0.502 61.528 62.100 -0.117 0.000 0.978 513 T CB 0.371 69.161 68.868 -0.130 0.000 0.930 513 T HN 0.400 nan 8.240 nan 0.000 0.447 514 I N 0.980 121.463 120.570 -0.145 0.000 2.569 514 I HA 0.908 5.080 4.170 0.003 0.000 0.296 514 I C -0.402 175.644 176.117 -0.119 0.000 1.028 514 I CA -1.426 59.815 61.300 -0.099 0.000 1.082 514 I CB 1.951 39.881 38.000 -0.117 0.000 1.264 514 I HN 0.425 nan 8.210 nan 0.000 0.429 515 V N 2.054 121.940 119.914 -0.048 0.000 3.001 515 V HA 0.663 4.785 4.120 0.003 0.000 0.314 515 V C -0.045 176.058 176.094 0.016 0.000 1.099 515 V CA -1.082 61.200 62.300 -0.031 0.000 0.989 515 V CB 1.766 33.589 31.823 0.000 0.000 1.040 515 V HN 1.055 nan 8.190 nan 0.000 0.434 516 R N 1.390 121.895 120.500 0.009 0.000 2.643 516 R HA 0.346 4.688 4.340 0.003 0.000 0.270 516 R C 0.550 176.881 176.300 0.052 0.000 1.061 516 R CA -0.335 55.778 56.100 0.021 0.000 1.107 516 R CB 0.524 30.827 30.300 0.006 0.000 0.999 516 R HN 0.775 nan 8.270 nan 0.000 0.460 517 K N 1.869 122.297 120.400 0.047 0.000 2.103 517 K HA -0.133 4.189 4.320 0.003 0.000 0.207 517 K C 1.894 178.512 176.600 0.029 0.000 1.048 517 K CA 1.915 58.231 56.287 0.048 0.000 0.930 517 K CB -0.324 32.198 32.500 0.037 0.000 0.716 517 K HN 0.933 nan 8.250 nan 0.000 0.444 518 G N 1.108 109.920 108.800 0.021 0.000 2.679 518 G HA2 -0.152 3.810 3.960 0.003 0.000 0.212 518 G HA3 -0.152 3.810 3.960 0.003 0.000 0.212 518 G C 1.329 176.231 174.900 0.003 0.000 1.137 518 G CA -0.026 45.077 45.100 0.005 0.000 0.787 518 G HN 0.083 nan 8.290 nan 0.000 0.534 519 L N 0.792 122.037 121.223 0.036 0.000 2.017 519 L HA 0.030 4.372 4.340 0.003 0.000 0.208 519 L C 2.735 179.603 176.870 -0.003 0.000 1.073 519 L CA 2.198 57.080 54.840 0.069 0.000 0.745 519 L CB -0.406 41.756 42.059 0.172 0.000 0.894 519 L HN 0.252 nan 8.230 nan 0.000 0.432 520 K N -0.526 119.763 120.400 -0.184 0.000 2.074 520 K HA -0.288 4.034 4.320 0.003 0.000 0.209 520 K C 2.281 178.704 176.600 -0.295 0.000 1.048 520 K CA 2.095 58.003 56.287 -0.633 0.000 0.926 520 K CB -0.134 31.851 32.500 -0.859 0.000 0.713 520 K HN 0.342 nan 8.250 nan 0.000 0.444 521 K N 0.246 120.549 120.400 -0.161 0.000 2.098 521 K HA -0.086 4.236 4.320 0.003 0.000 0.203 521 K C 1.541 178.113 176.600 -0.047 0.000 1.051 521 K CA 1.334 57.565 56.287 -0.093 0.000 0.957 521 K CB 0.166 32.627 32.500 -0.065 0.000 0.738 521 K HN 0.165 nan 8.250 nan 0.000 0.447 522 E N -0.129 120.056 120.200 -0.026 0.000 2.230 522 E HA -0.039 4.313 4.350 0.003 0.000 0.192 522 E C 0.125 176.737 176.600 0.020 0.000 0.987 522 E CA 0.359 56.758 56.400 -0.000 0.000 0.841 522 E CB 0.314 30.018 29.700 0.006 0.000 0.783 522 E HN 0.103 nan 8.360 nan 0.000 0.481 523 N N -0.067 118.655 118.700 0.037 0.000 2.726 523 N HA 0.088 4.830 4.740 0.003 0.000 0.253 523 N C -2.298 173.282 175.510 0.115 0.000 1.530 523 N CA -1.724 51.374 53.050 0.079 0.000 0.772 523 N CB 0.857 39.402 38.487 0.097 0.000 1.220 523 N HN -0.154 nan 8.380 nan 0.000 0.508 524 P HA -0.090 nan 4.420 nan 0.000 0.218 524 P C 0.887 178.302 177.300 0.191 0.000 1.149 524 P CA 0.967 64.129 63.100 0.102 0.000 0.817 524 P CB 0.743 32.469 31.700 0.043 0.000 0.785 525 E N 0.500 120.813 120.200 0.188 0.000 2.031 525 E HA -0.140 4.211 4.350 0.003 0.000 0.193 525 E C 2.237 179.083 176.600 0.409 0.000 0.994 525 E CA 1.632 58.196 56.400 0.273 0.000 0.800 525 E CB -1.128 28.688 29.700 0.194 0.000 0.752 525 E HN 0.191 nan 8.360 nan 0.000 0.447 526 A N 0.485 123.541 122.820 0.394 0.000 1.902 526 A HA -0.208 4.114 4.320 0.003 0.000 0.217 526 A C 2.202 179.833 177.584 0.078 0.000 1.181 526 A CA 1.552 53.715 52.037 0.211 0.000 0.623 526 A CB -0.955 18.144 19.000 0.165 0.000 0.818 526 A HN 0.366 nan 8.150 nan 0.000 0.443 527 Y N 0.730 121.044 120.300 0.023 0.000 2.128 527 Y HA -0.257 4.295 4.550 0.003 0.000 0.284 527 Y C 2.299 178.179 175.900 -0.033 0.000 1.154 527 Y CA 2.419 60.509 58.100 -0.016 0.000 1.149 527 Y CB -0.190 38.273 38.460 0.005 0.000 0.976 527 Y HN 0.256 nan 8.280 nan 0.000 0.505 528 K N -0.687 119.817 120.400 0.173 0.000 2.057 528 K HA -0.152 4.170 4.320 0.003 0.000 0.207 528 K C 1.948 178.484 176.600 -0.106 0.000 1.049 528 K CA 1.603 57.933 56.287 0.071 0.000 0.931 528 K CB -0.345 32.244 32.500 0.148 0.000 0.714 528 K HN 0.218 nan 8.250 nan 0.000 0.440 529 V N 1.782 121.608 119.914 -0.146 0.000 2.295 529 V HA -0.235 3.887 4.120 0.003 0.000 0.246 529 V C 2.183 178.045 176.094 -0.386 0.000 1.049 529 V CA 1.593 63.685 62.300 -0.347 0.000 1.024 529 V CB -0.416 31.111 31.823 -0.493 0.000 0.648 529 V HN 0.269 nan 8.190 nan 0.000 0.447 530 L N -0.013 120.989 121.223 -0.368 0.000 2.131 530 L HA -0.187 4.155 4.340 0.003 0.000 0.210 530 L C 2.299 178.955 176.870 -0.357 0.000 1.092 530 L CA 1.742 56.357 54.840 -0.376 0.000 0.759 530 L CB -0.631 41.220 42.059 -0.347 0.000 0.903 530 L HN 0.369 nan 8.230 nan 0.000 0.435 531 D N 0.207 120.356 120.400 -0.418 0.000 2.178 531 D HA -0.162 4.480 4.640 0.003 0.000 0.202 531 D C 2.038 178.195 176.300 -0.238 0.000 0.974 531 D CA 1.264 55.041 54.000 -0.372 0.000 0.841 531 D CB 0.228 40.778 40.800 -0.417 0.000 0.953 531 D HN 0.150 nan 8.370 nan 0.000 0.478 532 K N -1.126 119.139 120.400 -0.226 0.000 2.354 532 K HA 0.076 4.398 4.320 0.003 0.000 0.194 532 K C 0.205 176.621 176.600 -0.306 0.000 1.045 532 K CA -0.478 55.714 56.287 -0.159 0.000 1.026 532 K CB 0.291 32.764 32.500 -0.044 0.000 0.866 532 K HN 0.066 nan 8.250 nan 0.000 0.530 533 F N 3.616 123.136 119.950 -0.717 0.000 2.612 533 F HA -0.057 4.472 4.527 0.003 0.000 0.389 533 F C -0.095 175.223 175.800 -0.803 0.000 1.055 533 F CA 0.025 57.243 58.000 -1.302 0.000 1.232 533 F CB -0.123 38.205 39.000 -1.119 0.000 1.044 533 F HN 0.225 nan 8.300 nan 0.000 0.560 534 N N 5.484 123.341 118.700 -1.405 0.000 2.815 534 N HA 0.585 5.327 4.740 0.003 0.000 0.253 534 N C -1.845 173.508 175.510 -0.261 0.000 1.202 534 N CA -0.980 51.591 53.050 -0.798 0.000 0.925 534 N CB 1.201 39.522 38.487 -0.278 0.000 1.622 534 N HN 0.667 nan 8.380 nan 0.000 0.497 535 W N -0.388 120.647 121.300 -0.440 0.000 2.871 535 W HA 0.745 5.406 4.660 0.003 0.000 0.416 535 W C -1.434 174.985 176.519 -0.166 0.000 1.108 535 W CA -0.274 56.980 57.345 -0.151 0.000 1.179 535 W CB -0.384 28.977 29.460 -0.164 0.000 1.479 535 W HN 0.803 nan 8.180 nan 0.000 0.598 536 T N -2.527 111.932 114.554 -0.157 0.000 2.940 536 T HA 0.434 4.786 4.350 0.003 0.000 0.288 536 T C 1.158 175.570 174.700 -0.479 0.000 1.045 536 T CA 0.431 62.382 62.100 -0.250 0.000 1.018 536 T CB 1.531 70.343 68.868 -0.094 0.000 1.151 536 T HN 0.834 nan 8.240 nan 0.000 0.529 537 T N -0.412 113.944 114.554 -0.330 0.000 2.720 537 T HA -0.154 4.198 4.350 0.003 0.000 0.268 537 T C 1.657 176.175 174.700 -0.303 0.000 1.037 537 T CA 1.146 63.055 62.100 -0.318 0.000 1.144 537 T CB -0.644 68.098 68.868 -0.211 0.000 0.864 537 T HN 0.680 nan 8.240 nan 0.000 0.444 538 K N 0.913 121.190 120.400 -0.205 0.000 2.147 538 K HA -0.102 4.220 4.320 0.003 0.000 0.205 538 K C 2.198 178.700 176.600 -0.163 0.000 1.049 538 K CA 1.530 57.745 56.287 -0.121 0.000 0.936 538 K CB -0.229 32.258 32.500 -0.023 0.000 0.722 538 K HN 0.474 nan 8.250 nan 0.000 0.446 539 D N 0.959 121.184 120.400 -0.291 0.000 2.084 539 D HA -0.186 4.456 4.640 0.003 0.000 0.194 539 D C 1.842 177.598 176.300 -0.906 0.000 0.990 539 D CA 1.099 54.836 54.000 -0.438 0.000 0.826 539 D CB -0.149 40.365 40.800 -0.476 0.000 0.971 539 D HN 0.155 nan 8.370 nan 0.000 0.453 540 M N 0.877 119.672 119.600 -1.341 0.000 2.108 540 M HA -0.197 4.285 4.480 0.003 0.000 0.261 540 M C 1.770 177.834 176.300 -0.393 0.000 1.066 540 M CA 1.606 56.240 55.300 -1.111 0.000 1.107 540 M CB 0.042 32.093 32.600 -0.915 0.000 1.356 540 M HN -0.076 nan 8.290 nan 0.000 0.406 541 E N 0.076 120.123 120.200 -0.255 0.000 2.150 541 E HA -0.154 4.197 4.350 0.003 0.000 0.193 541 E C 1.990 178.601 176.600 0.018 0.000 0.985 541 E CA 1.104 57.478 56.400 -0.042 0.000 0.814 541 E CB -0.190 29.518 29.700 0.013 0.000 0.752 541 E HN 0.667 nan 8.360 nan 0.000 0.466 542 A N 0.988 123.802 122.820 -0.011 0.000 1.873 542 A HA -0.141 4.181 4.320 0.003 0.000 0.215 542 A C 2.518 180.156 177.584 0.090 0.000 1.186 542 A CA 1.161 53.246 52.037 0.080 0.000 0.616 542 A CB -0.719 18.388 19.000 0.179 0.000 0.823 542 A HN 0.111 nan 8.150 nan 0.000 0.442 543 V N -0.053 119.888 119.914 0.045 0.000 2.332 543 V HA -0.341 3.780 4.120 0.003 0.000 0.248 543 V C 2.656 178.802 176.094 0.086 0.000 1.055 543 V CA 2.367 64.727 62.300 0.101 0.000 1.038 543 V CB -0.746 31.155 31.823 0.130 0.000 0.651 543 V HN 0.572 nan 8.190 nan 0.000 0.450 544 M N -1.025 118.621 119.600 0.076 0.000 2.159 544 M HA -0.174 4.308 4.480 0.003 0.000 0.263 544 M C 2.163 178.494 176.300 0.051 0.000 1.063 544 M CA 1.699 57.068 55.300 0.116 0.000 1.110 544 M CB -0.409 32.303 32.600 0.187 0.000 1.374 544 M HN 0.349 nan 8.290 nan 0.000 0.411 545 L N 0.549 121.808 121.223 0.061 0.000 2.056 545 L HA -0.175 4.167 4.340 0.003 0.000 0.207 545 L C 1.663 178.470 176.870 -0.104 0.000 1.078 545 L CA 1.992 56.801 54.840 -0.052 0.000 0.749 545 L CB -0.752 41.327 42.059 0.034 0.000 0.901 545 L HN 0.161 nan 8.230 nan 0.000 0.433 546 D N -0.287 120.103 120.400 -0.016 0.000 2.133 546 D HA -0.217 4.425 4.640 0.003 0.000 0.195 546 D C 2.283 178.559 176.300 -0.041 0.000 0.997 546 D CA 1.872 55.866 54.000 -0.010 0.000 0.840 546 D CB -0.120 40.712 40.800 0.053 0.000 0.947 546 D HN 0.432 nan 8.370 nan 0.000 0.452 547 I N 0.132 120.682 120.570 -0.033 0.000 2.252 547 I HA -0.258 3.914 4.170 0.003 0.000 0.245 547 I C 2.366 178.414 176.117 -0.115 0.000 1.102 547 I CA 0.762 62.041 61.300 -0.035 0.000 1.385 547 I CB -0.194 37.814 38.000 0.013 0.000 1.064 547 I HN -0.037 nan 8.210 nan 0.000 0.414 548 Q N 1.370 121.023 119.800 -0.245 0.000 2.234 548 Q HA -0.195 4.147 4.340 0.003 0.000 0.206 548 Q C 1.486 177.282 176.000 -0.341 0.000 0.980 548 Q CA 1.682 57.217 55.803 -0.446 0.000 0.869 548 Q CB -0.163 27.924 28.738 -1.084 0.000 0.912 548 Q HN 0.365 nan 8.270 nan 0.000 0.436 549 N N -1.173 117.377 118.700 -0.249 0.000 2.336 549 N HA 0.173 4.915 4.740 0.003 0.000 0.189 549 N C 0.345 175.796 175.510 -0.098 0.000 1.113 549 N CA 0.870 53.818 53.050 -0.170 0.000 0.858 549 N CB 1.070 39.474 38.487 -0.138 0.000 0.970 549 N HN 0.430 nan 8.380 nan 0.000 0.471 550 G N -0.264 108.488 108.800 -0.080 0.000 2.229 550 G HA2 -0.206 3.756 3.960 0.003 0.000 0.189 550 G HA3 -0.206 3.756 3.960 0.003 0.000 0.189 550 G C -0.015 174.874 174.900 -0.018 0.000 1.000 550 G CA -0.489 44.586 45.100 -0.042 0.000 0.663 550 G HN 0.111 nan 8.290 nan 0.000 0.493 551 K N 2.412 122.804 120.400 -0.014 0.000 2.326 551 K HA 0.406 4.728 4.320 0.003 0.000 0.275 551 K C 1.093 177.704 176.600 0.018 0.000 1.018 551 K CA 0.473 56.766 56.287 0.010 0.000 0.962 551 K CB 0.750 33.264 32.500 0.024 0.000 0.953 551 K HN 0.556 nan 8.250 nan 0.000 0.475 552 T N -0.386 114.184 114.554 0.026 0.000 2.903 552 T HA 0.068 4.420 4.350 0.003 0.000 0.314 552 T C -1.782 172.944 174.700 0.043 0.000 1.078 552 T CA -1.302 60.818 62.100 0.033 0.000 1.114 552 T CB 0.583 69.470 68.868 0.033 0.000 0.987 552 T HN 0.212 nan 8.240 nan 0.000 0.548 553 P HA -0.073 nan 4.420 nan 0.000 0.216 553 P C 1.317 178.649 177.300 0.054 0.000 1.150 553 P CA 1.020 64.151 63.100 0.052 0.000 0.837 553 P CB 0.067 31.794 31.700 0.043 0.000 0.786 554 E N -0.165 120.061 120.200 0.044 0.000 2.077 554 E HA -0.213 4.138 4.350 0.003 0.000 0.193 554 E C 2.055 178.693 176.600 0.064 0.000 0.989 554 E CA 1.452 57.881 56.400 0.047 0.000 0.800 554 E CB -0.711 29.011 29.700 0.037 0.000 0.746 554 E HN 0.542 nan 8.360 nan 0.000 0.452 555 E N 0.644 120.880 120.200 0.060 0.000 2.107 555 E HA -0.099 4.253 4.350 0.003 0.000 0.191 555 E C 2.165 178.822 176.600 0.095 0.000 0.982 555 E CA 0.973 57.413 56.400 0.068 0.000 0.809 555 E CB -0.274 29.456 29.700 0.051 0.000 0.756 555 E HN 0.185 nan 8.360 nan 0.000 0.459 556 A N 2.063 124.943 122.820 0.099 0.000 1.917 556 A HA -0.139 4.183 4.320 0.003 0.000 0.219 556 A C 2.536 180.244 177.584 0.206 0.000 1.182 556 A CA 2.291 54.409 52.037 0.136 0.000 0.633 556 A CB -0.865 18.203 19.000 0.113 0.000 0.819 556 A HN 0.439 nan 8.150 nan 0.000 0.448 557 A N -0.527 122.402 122.820 0.182 0.000 1.898 557 A HA -0.119 4.203 4.320 0.003 0.000 0.216 557 A C 2.118 179.863 177.584 0.268 0.000 1.181 557 A CA 1.750 53.926 52.037 0.233 0.000 0.620 557 A CB -0.406 18.679 19.000 0.141 0.000 0.819 557 A HN 0.537 nan 8.150 nan 0.000 0.442 558 K N -0.275 120.232 120.400 0.177 0.000 2.097 558 K HA -0.128 4.194 4.320 0.003 0.000 0.206 558 K C 1.761 178.452 176.600 0.151 0.000 1.049 558 K CA 1.454 57.827 56.287 0.142 0.000 0.933 558 K CB -0.203 32.351 32.500 0.089 0.000 0.717 558 K HN 0.385 nan 8.250 nan 0.000 0.442 559 N N 0.160 118.959 118.700 0.166 0.000 2.142 559 N HA -0.180 4.562 4.740 0.003 0.000 0.186 559 N C 1.273 176.910 175.510 0.210 0.000 1.023 559 N CA 0.980 54.122 53.050 0.153 0.000 0.852 559 N CB -0.397 38.177 38.487 0.145 0.000 0.998 559 N HN 0.312 nan 8.380 nan 0.000 0.424 560 W N 1.626 123.022 121.300 0.160 0.000 2.358 560 W HA 0.028 4.690 4.660 0.004 0.000 0.303 560 W C 1.868 178.546 176.519 0.265 0.000 1.208 560 W CA 0.992 58.476 57.345 0.231 0.000 1.274 560 W CB -0.353 29.243 29.460 0.227 0.000 1.138 560 W HN -0.043 nan 8.180 nan 0.000 0.515 561 I N 0.778 121.507 120.570 0.266 0.000 2.179 561 I HA -0.344 3.828 4.170 0.003 0.000 0.242 561 I C 2.487 178.544 176.117 -0.099 0.000 1.088 561 I CA 1.633 62.966 61.300 0.055 0.000 1.357 561 I CB -0.603 37.501 38.000 0.174 0.000 1.051 561 I HN -0.089 nan 8.210 nan 0.000 0.409 562 K N 0.480 120.862 120.400 -0.030 0.000 2.074 562 K HA -0.222 4.100 4.320 0.003 0.000 0.209 562 K C 1.406 177.922 176.600 -0.139 0.000 1.048 562 K CA 1.721 57.969 56.287 -0.065 0.000 0.926 562 K CB -0.211 32.274 32.500 -0.024 0.000 0.713 562 K HN 0.289 nan 8.250 nan 0.000 0.444 563 D N -0.568 119.730 120.400 -0.170 0.000 2.363 563 D HA -0.038 4.604 4.640 0.003 0.000 0.220 563 D C 0.139 176.038 176.300 -0.668 0.000 0.994 563 D CA 0.986 54.789 54.000 -0.327 0.000 0.890 563 D CB 0.134 40.778 40.800 -0.261 0.000 0.906 563 D HN 0.316 nan 8.370 nan 0.000 0.530 564 H N -1.056 117.707 119.070 -0.512 0.000 2.767 564 H HA 0.166 4.724 4.556 0.003 0.000 0.235 564 H C 1.112 176.189 175.328 -0.419 0.000 1.256 564 H CA -0.180 55.532 56.048 -0.560 0.000 0.957 564 H CB 0.665 29.768 29.762 -1.098 0.000 2.117 564 H HN -0.202 nan 8.280 nan 0.000 0.602 565 Q N 1.547 121.211 119.800 -0.227 0.000 2.084 565 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 565 Q C 2.232 178.144 176.000 -0.147 0.000 0.978 565 Q CA 1.708 57.412 55.803 -0.166 0.000 0.844 565 Q CB 0.237 28.902 28.738 -0.122 0.000 0.898 565 Q HN 0.418 nan 8.270 nan 0.000 0.426 566 K N -0.197 120.126 120.400 -0.129 0.000 2.057 566 K HA -0.213 4.109 4.320 0.003 0.000 0.207 566 K C 1.615 178.149 176.600 -0.110 0.000 1.049 566 K CA 1.673 57.905 56.287 -0.091 0.000 0.931 566 K CB 0.033 32.491 32.500 -0.069 0.000 0.714 566 K HN 0.200 nan 8.250 nan 0.000 0.440 567 E N 0.205 120.328 120.200 -0.127 0.000 2.072 567 E HA -0.133 4.219 4.350 0.003 0.000 0.191 567 E C 1.964 178.297 176.600 -0.445 0.000 0.985 567 E CA 1.222 57.547 56.400 -0.126 0.000 0.801 567 E CB -0.041 29.678 29.700 0.032 0.000 0.750 567 E HN 0.047 nan 8.360 nan 0.000 0.452 568 V N 1.681 121.251 119.914 -0.573 0.000 2.295 568 V HA -0.245 3.877 4.120 0.003 0.000 0.246 568 V C 1.440 177.174 176.094 -0.599 0.000 1.049 568 V CA 1.975 63.647 62.300 -1.047 0.000 1.024 568 V CB -0.469 31.037 31.823 -0.528 0.000 0.648 568 V HN 0.227 nan 8.190 nan 0.000 0.447 569 D N -0.023 120.262 120.400 -0.193 0.000 2.221 569 D HA -0.154 4.488 4.640 0.003 0.000 0.204 569 D C 2.175 178.508 176.300 0.054 0.000 0.982 569 D CA 0.957 54.992 54.000 0.058 0.000 0.857 569 D CB -0.234 40.613 40.800 0.078 0.000 0.934 569 D HN 0.439 nan 8.370 nan 0.000 0.475 570 K N -0.140 120.206 120.400 -0.090 0.000 2.211 570 K HA -0.132 4.190 4.320 0.003 0.000 0.204 570 K C 1.705 178.366 176.600 0.102 0.000 1.047 570 K CA 0.682 56.974 56.287 0.008 0.000 0.935 570 K CB -0.076 32.434 32.500 0.018 0.000 0.728 570 K HN 0.273 nan 8.250 nan 0.000 0.452 571 W N -0.343 120.912 121.300 -0.074 0.000 2.611 571 W HA -0.020 4.642 4.660 0.003 0.000 0.251 571 W C 0.884 177.048 176.519 -0.591 0.000 1.265 571 W CA 0.407 57.528 57.345 -0.374 0.000 1.295 571 W CB -0.660 28.439 29.460 -0.601 0.000 1.129 571 W HN -0.005 nan 8.180 nan 0.000 0.630 572 F N 0.500 120.483 119.950 0.055 0.000 2.688 572 F HA 0.180 4.709 4.527 0.003 0.000 0.310 572 F C 0.828 176.667 175.800 0.066 0.000 1.098 572 F CA -0.096 57.904 58.000 0.000 0.000 1.228 572 F CB -0.089 38.733 39.000 -0.296 0.000 1.042 572 F HN -0.299 nan 8.300 nan 0.000 0.557 573 K N -0.969 119.539 120.400 0.180 0.000 2.522 573 K HA 0.823 5.145 4.320 0.003 0.000 0.275 573 K C -0.167 176.493 176.600 0.100 0.000 1.006 573 K CA -0.890 55.483 56.287 0.143 0.000 0.890 573 K CB 2.116 34.699 32.500 0.138 0.000 1.475 573 K HN 0.021 nan 8.250 nan 0.000 0.441 574 G N 0.348 109.200 108.800 0.086 0.000 2.690 574 G HA2 -0.153 3.809 3.960 0.003 0.000 0.686 574 G HA3 -0.153 3.809 3.960 0.003 0.000 0.686 574 G C -0.309 174.631 174.900 0.067 0.000 1.277 574 G CA -0.259 44.882 45.100 0.069 0.000 0.799 574 G HN 0.808 nan 8.290 nan 0.000 0.613 575 S N 0.000 115.734 115.700 0.057 0.000 2.498 575 S HA 0.000 4.472 4.470 0.003 0.000 0.327 575 S CA 0.000 58.234 58.200 0.057 0.000 1.107 575 S CB 0.000 63.228 63.200 0.046 0.000 0.593 575 S HN 0.000 nan 8.310 nan 0.000 0.517