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 2ghv_1_E DATA FIRST_RESID 320 DATA SEQUENCE TNLCPFGEVF NATKFPSVYA WERKKISNCV ADYSVLYNST FFSTFKcYGV DATA SEQUENCE SATKLNDLCF SNVYADSFVV KGDDVRQIAP GQTGVIADYN YKLPDDFMGc DATA SEQUENCE VLAWNTRNID ATSTGNYNYK YRYLRHGKLR PFERDISNVP FSPDGKPcTP DATA SEQUENCE PALNcYWPLN DYGFYTTTGI GYQPYRVVVL SFE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 320 T C 0.000 174.693 174.700 -0.012 0.000 1.109 320 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 320 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 321 N N 0.866 119.559 118.700 -0.013 0.000 2.394 321 N HA -0.106 4.629 4.740 -0.008 0.000 0.288 321 N C -0.728 174.769 175.510 -0.020 0.000 1.501 321 N CA 0.327 53.367 53.050 -0.017 0.000 0.707 321 N CB -1.095 37.380 38.487 -0.018 0.000 0.936 321 N HN 0.890 nan 8.380 nan 0.000 0.475 322 L N -0.991 120.220 121.223 -0.020 0.000 2.421 322 L HA 0.701 5.036 4.340 -0.008 0.000 0.263 322 L C 0.413 177.264 176.870 -0.031 0.000 1.122 322 L CA -0.857 53.970 54.840 -0.022 0.000 0.804 322 L CB 0.843 42.891 42.059 -0.019 0.000 1.150 322 L HN 0.479 nan 8.230 nan 0.000 0.457 323 C N 2.284 121.565 119.300 -0.032 0.000 2.653 323 C HA 0.245 4.700 4.460 -0.008 0.000 0.421 323 C C -1.302 173.627 174.990 -0.102 0.000 1.334 323 C CA -0.292 58.661 59.018 -0.109 0.000 1.885 323 C CB -0.460 27.214 27.740 -0.109 0.000 2.645 323 C HN 0.712 nan 8.230 nan 0.000 0.601 324 P HA 0.118 nan 4.420 nan 0.000 0.220 324 P C 0.480 177.739 177.300 -0.068 0.000 1.778 324 P CA 0.099 63.148 63.100 -0.085 0.000 0.912 324 P CB -0.244 31.404 31.700 -0.086 0.000 1.861 325 F N 0.855 120.875 119.950 0.117 0.000 2.293 325 F HA -0.006 4.516 4.527 -0.009 0.000 0.300 325 F C 2.549 178.512 175.800 0.272 0.000 1.086 325 F CA 1.650 59.789 58.000 0.232 0.000 1.375 325 F CB -1.135 38.096 39.000 0.385 0.000 1.045 325 F HN 0.142 nan 8.300 nan 0.000 0.516 326 G N -0.234 108.776 108.800 0.349 0.000 2.440 326 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.218 326 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.218 326 G C 1.530 176.573 174.900 0.239 0.000 1.154 326 G CA 0.750 46.013 45.100 0.271 0.000 0.767 326 G HN 0.363 nan 8.290 nan 0.000 0.552 327 E N -0.256 120.037 120.200 0.155 0.000 2.331 327 E HA -0.047 4.298 4.350 -0.008 0.000 0.199 327 E C 2.462 179.118 176.600 0.095 0.000 1.008 327 E CA 0.597 57.061 56.400 0.107 0.000 0.843 327 E CB 0.079 29.804 29.700 0.042 0.000 0.761 327 E HN 0.406 nan 8.360 nan 0.000 0.507 328 V N -0.323 119.657 119.914 0.110 0.000 2.391 328 V HA -0.102 4.013 4.120 -0.008 0.000 0.237 328 V C 1.614 177.799 176.094 0.152 0.000 1.046 328 V CA 1.140 63.430 62.300 -0.016 0.000 1.053 328 V CB -0.415 31.305 31.823 -0.173 0.000 0.704 328 V HN 0.137 nan 8.190 nan 0.000 0.475 329 F N 0.975 121.175 119.950 0.416 0.000 2.206 329 F HA 0.021 4.542 4.527 -0.009 0.000 0.298 329 F C 1.902 177.973 175.800 0.453 0.000 1.090 329 F CA 1.058 59.322 58.000 0.440 0.000 1.323 329 F CB -0.304 38.803 39.000 0.179 0.000 1.028 329 F HN 0.210 nan 8.300 nan 0.000 0.492 330 N N 0.024 119.046 118.700 0.538 0.000 2.214 330 N HA 0.233 4.968 4.740 -0.008 0.000 0.214 330 N C 0.178 175.930 175.510 0.405 0.000 1.132 330 N CA 0.164 53.491 53.050 0.462 0.000 0.856 330 N CB -0.017 38.759 38.487 0.482 0.000 1.020 330 N HN -0.003 nan 8.380 nan 0.000 0.509 331 A N 0.237 123.314 122.820 0.429 0.000 2.565 331 A HA 0.079 4.394 4.320 -0.008 0.000 0.237 331 A C 1.445 179.240 177.584 0.352 0.000 1.053 331 A CA 0.366 52.611 52.037 0.347 0.000 0.755 331 A CB 0.172 19.349 19.000 0.296 0.000 0.980 331 A HN 0.222 nan 8.150 nan 0.000 0.506 332 T N 2.084 116.785 114.554 0.244 0.000 2.737 332 T HA -0.047 4.298 4.350 -0.008 0.000 0.265 332 T C 0.793 175.623 174.700 0.217 0.000 1.038 332 T CA 1.602 63.816 62.100 0.189 0.000 1.144 332 T CB -0.127 68.822 68.868 0.134 0.000 0.866 332 T HN 0.671 nan 8.240 nan 0.000 0.434 333 K N 0.547 121.090 120.400 0.239 0.000 2.182 333 K HA 0.494 4.809 4.320 -0.008 0.000 0.262 333 K C -1.308 175.543 176.600 0.418 0.000 0.957 333 K CA -0.604 55.845 56.287 0.271 0.000 0.842 333 K CB 1.270 33.865 32.500 0.157 0.000 1.099 333 K HN -0.008 nan 8.250 nan 0.000 0.438 334 F N 2.990 123.060 119.950 0.200 0.000 2.470 334 F HA 0.394 4.916 4.527 -0.009 0.000 0.329 334 F C -1.802 174.178 175.800 0.299 0.000 1.072 334 F CA -2.481 55.639 58.000 0.199 0.000 0.989 334 F CB 0.897 39.964 39.000 0.112 0.000 1.193 334 F HN 0.395 nan 8.300 nan 0.000 0.481 335 P HA 0.163 nan 4.420 nan 0.000 0.274 335 P C -0.737 176.833 177.300 0.450 0.000 1.237 335 P CA -0.377 62.881 63.100 0.264 0.000 0.793 335 P CB 0.691 32.462 31.700 0.119 0.000 0.977 336 S N 0.364 116.299 115.700 0.390 0.000 2.568 336 S HA -0.013 4.452 4.470 -0.008 0.000 0.282 336 S C 1.604 176.393 174.600 0.315 0.000 1.338 336 S CA -0.516 57.961 58.200 0.462 0.000 1.045 336 S CB 0.566 64.021 63.200 0.424 0.000 0.873 336 S HN 0.423 nan 8.310 nan 0.000 0.516 337 V N 4.169 124.322 119.914 0.398 0.000 2.594 337 V HA -0.181 3.934 4.120 -0.008 0.000 0.253 337 V C 1.654 177.894 176.094 0.244 0.000 1.069 337 V CA 2.098 64.507 62.300 0.183 0.000 1.082 337 V CB -0.816 31.032 31.823 0.042 0.000 0.680 337 V HN 0.980 nan 8.190 nan 0.000 0.469 338 Y N 0.356 120.804 120.300 0.247 0.000 2.439 338 Y HA 0.353 4.899 4.550 -0.008 0.000 0.292 338 Y C 1.606 177.617 175.900 0.184 0.000 1.130 338 Y CA 1.077 59.312 58.100 0.224 0.000 1.254 338 Y CB -0.643 37.914 38.460 0.162 0.000 1.000 338 Y HN 0.179 nan 8.280 nan 0.000 0.554 339 A N 1.825 124.297 122.820 -0.580 0.000 2.827 339 A HA 0.228 4.543 4.320 -0.008 0.000 0.300 339 A C 0.076 177.537 177.584 -0.204 0.000 1.237 339 A CA -0.731 50.971 52.037 -0.559 0.000 0.964 339 A CB -1.237 17.277 19.000 -0.808 0.000 1.143 339 A HN 0.525 nan 8.150 nan 0.000 0.554 340 W N 0.299 121.565 121.300 -0.057 0.000 2.345 340 W HA 0.303 4.959 4.660 -0.008 0.000 0.346 340 W C -0.691 175.852 176.519 0.041 0.000 1.243 340 W CA 0.215 57.598 57.345 0.063 0.000 1.327 340 W CB 0.026 29.567 29.460 0.134 0.000 1.187 340 W HN 0.364 nan 8.180 nan 0.000 0.588 341 E N 1.229 121.614 120.200 0.309 0.000 2.256 341 E HA 0.451 4.796 4.350 -0.008 0.000 0.267 341 E C -0.932 175.804 176.600 0.227 0.000 0.892 341 E CA -1.180 55.279 56.400 0.097 0.000 0.775 341 E CB 2.782 32.470 29.700 -0.021 0.000 1.207 341 E HN 0.361 nan 8.360 nan 0.000 0.420 342 R N 1.952 122.526 120.500 0.123 0.000 2.599 342 R HA 0.423 4.758 4.340 -0.008 0.000 0.295 342 R C -1.312 175.025 176.300 0.061 0.000 0.963 342 R CA -0.755 55.433 56.100 0.146 0.000 0.883 342 R CB 1.143 31.515 30.300 0.119 0.000 1.171 342 R HN 0.269 nan 8.270 nan 0.000 0.450 343 K N 2.592 123.041 120.400 0.081 0.000 2.378 343 K HA 0.296 4.611 4.320 -0.008 0.000 0.252 343 K C -1.462 175.230 176.600 0.154 0.000 0.931 343 K CA -0.754 55.571 56.287 0.063 0.000 0.794 343 K CB 1.635 34.128 32.500 -0.011 0.000 1.181 343 K HN 0.451 nan 8.250 nan 0.000 0.425 344 K N 4.506 124.998 120.400 0.155 0.000 2.201 344 K HA 0.367 4.683 4.320 -0.008 0.000 0.278 344 K C -0.958 175.619 176.600 -0.038 0.000 1.027 344 K CA -0.496 55.873 56.287 0.136 0.000 0.909 344 K CB 0.564 33.160 32.500 0.160 0.000 1.062 344 K HN 0.615 nan 8.250 nan 0.000 0.465 345 I N 3.858 124.363 120.570 -0.109 0.000 2.411 345 I HA 0.171 4.336 4.170 -0.008 0.000 0.284 345 I C -0.767 175.281 176.117 -0.115 0.000 1.012 345 I CA -0.110 61.087 61.300 -0.172 0.000 1.119 345 I CB 1.738 39.544 38.000 -0.324 0.000 1.261 345 I HN 0.690 nan 8.210 nan 0.000 0.448 346 S N 2.556 118.201 115.700 -0.092 0.000 2.588 346 S HA 0.511 4.976 4.470 -0.008 0.000 0.269 346 S C -0.328 174.247 174.600 -0.042 0.000 1.157 346 S CA -1.072 57.093 58.200 -0.060 0.000 0.824 346 S CB 1.400 64.556 63.200 -0.072 0.000 1.126 346 S HN 0.663 nan 8.310 nan 0.000 0.464 347 N N -0.615 118.070 118.700 -0.025 0.000 2.725 347 N HA -0.149 4.587 4.740 -0.008 0.000 0.251 347 N C -0.216 175.283 175.510 -0.019 0.000 1.031 347 N CA 1.223 54.262 53.050 -0.018 0.000 0.720 347 N CB -2.004 36.472 38.487 -0.019 0.000 0.930 347 N HN 1.136 nan 8.380 nan 0.000 0.543 348 C N -4.054 115.237 119.300 -0.015 0.000 3.288 348 C HA 0.801 5.256 4.460 -0.008 0.000 0.318 348 C C 0.183 175.172 174.990 -0.002 0.000 1.356 348 C CA -1.208 57.799 59.018 -0.017 0.000 1.359 348 C CB 1.386 29.102 27.740 -0.039 0.000 1.688 348 C HN 0.118 nan 8.230 nan 0.000 0.467 349 V N 1.954 121.863 119.914 -0.008 0.000 2.481 349 V HA 0.714 4.829 4.120 -0.008 0.000 0.286 349 V C 0.620 176.700 176.094 -0.024 0.000 1.042 349 V CA 0.429 62.724 62.300 -0.009 0.000 0.928 349 V CB 1.213 33.028 31.823 -0.015 0.000 0.986 349 V HN 1.614 nan 8.190 nan 0.000 0.462 350 A N 4.787 127.580 122.820 -0.044 0.000 2.362 350 A HA 0.543 4.858 4.320 -0.008 0.000 0.276 350 A C -0.257 177.154 177.584 -0.289 0.000 1.153 350 A CA -0.238 51.688 52.037 -0.186 0.000 0.813 350 A CB 0.330 19.165 19.000 -0.274 0.000 1.081 350 A HN 0.868 nan 8.150 nan 0.000 0.507 351 D N 2.235 122.460 120.400 -0.291 0.000 2.408 351 D HA 0.341 4.976 4.640 -0.008 0.000 0.261 351 D C -0.321 175.870 176.300 -0.183 0.000 1.190 351 D CA -0.310 53.574 54.000 -0.192 0.000 0.910 351 D CB 0.099 40.855 40.800 -0.074 0.000 1.097 351 D HN 0.423 nan 8.370 nan 0.000 0.522 352 Y N 0.942 121.258 120.300 0.028 0.000 2.571 352 Y HA 0.006 4.550 4.550 -0.010 0.000 0.294 352 Y C 2.321 178.191 175.900 -0.049 0.000 1.141 352 Y CA 0.294 58.378 58.100 -0.026 0.000 1.308 352 Y CB -0.019 38.392 38.460 -0.080 0.000 1.002 352 Y HN 0.277 nan 8.280 nan 0.000 0.551 353 S N -0.372 115.370 115.700 0.070 0.000 2.555 353 S HA -0.069 4.396 4.470 -0.008 0.000 0.230 353 S C 1.783 176.374 174.600 -0.016 0.000 0.978 353 S CA 1.103 59.313 58.200 0.017 0.000 0.934 353 S CB -0.425 62.780 63.200 0.007 0.000 0.766 353 S HN 0.443 nan 8.310 nan 0.000 0.533 354 V N -1.305 118.600 119.914 -0.015 0.000 3.542 354 V HA 0.417 4.532 4.120 -0.008 0.000 0.296 354 V C 0.262 176.307 176.094 -0.081 0.000 1.364 354 V CA -0.196 62.072 62.300 -0.053 0.000 1.118 354 V CB -0.774 31.026 31.823 -0.037 0.000 0.972 354 V HN 0.212 nan 8.190 nan 0.000 0.430 355 L N 0.024 121.229 121.223 -0.031 0.000 2.439 355 L HA 0.435 4.770 4.340 -0.008 0.000 0.261 355 L C 0.242 177.053 176.870 -0.099 0.000 1.153 355 L CA -0.793 54.027 54.840 -0.033 0.000 0.808 355 L CB 0.257 42.331 42.059 0.024 0.000 1.126 355 L HN 0.134 nan 8.230 nan 0.000 0.460 356 Y N 0.969 121.248 120.300 -0.036 0.000 2.480 356 Y HA -0.022 4.523 4.550 -0.008 0.000 0.338 356 Y C 0.804 176.610 175.900 -0.158 0.000 1.220 356 Y CA -0.363 57.696 58.100 -0.069 0.000 1.430 356 Y CB 0.236 38.666 38.460 -0.050 0.000 1.311 356 Y HN 0.627 nan 8.280 nan 0.000 0.575 357 N N -0.803 117.921 118.700 0.040 0.000 2.288 357 N HA 0.010 4.745 4.740 -0.008 0.000 0.237 357 N C 0.066 175.463 175.510 -0.188 0.000 1.311 357 N CA 0.348 53.332 53.050 -0.109 0.000 0.909 357 N CB 0.200 38.657 38.487 -0.051 0.000 1.167 357 N HN 0.562 nan 8.380 nan 0.000 0.476 358 S N -3.432 112.068 115.700 -0.332 0.000 3.561 358 S HA -0.156 4.309 4.470 -0.008 0.000 0.318 358 S C -0.556 173.803 174.600 -0.401 0.000 1.181 358 S CA 1.081 59.134 58.200 -0.246 0.000 0.916 358 S CB -2.522 60.703 63.200 0.043 0.000 0.966 358 S HN 0.819 nan 8.310 nan 0.000 0.550 359 T N 2.260 116.364 114.554 -0.749 0.000 2.891 359 T HA 0.517 4.862 4.350 -0.008 0.000 0.315 359 T C -0.289 173.662 174.700 -1.249 0.000 1.054 359 T CA -0.001 61.533 62.100 -0.943 0.000 0.958 359 T CB -0.258 67.956 68.868 -1.089 0.000 1.008 359 T HN 0.202 nan 8.240 nan 0.000 0.521 360 F N 2.912 122.468 119.950 -0.656 0.000 2.388 360 F HA 0.486 5.008 4.527 -0.009 0.000 0.358 360 F C -0.003 175.580 175.800 -0.363 0.000 1.122 360 F CA -1.570 56.131 58.000 -0.499 0.000 1.056 360 F CB 0.696 39.562 39.000 -0.224 0.000 1.155 360 F HN 0.417 nan 8.300 nan 0.000 0.461 361 F N 1.795 121.835 119.950 0.149 0.000 2.471 361 F HA 0.147 4.669 4.527 -0.008 0.000 0.365 361 F C 1.520 177.480 175.800 0.267 0.000 1.095 361 F CA -0.458 57.688 58.000 0.242 0.000 1.174 361 F CB 0.622 39.787 39.000 0.274 0.000 1.105 361 F HN 0.511 nan 8.300 nan 0.000 0.535 362 S N -0.115 115.853 115.700 0.447 0.000 2.478 362 S HA 0.070 4.535 4.470 -0.008 0.000 0.222 362 S C 0.668 175.442 174.600 0.289 0.000 1.008 362 S CA 0.155 58.551 58.200 0.326 0.000 0.928 362 S CB -0.178 63.227 63.200 0.342 0.000 0.781 362 S HN 0.516 nan 8.310 nan 0.000 0.518 363 T N 1.751 116.503 114.554 0.331 0.000 2.841 363 T HA 0.600 4.945 4.350 -0.008 0.000 0.285 363 T C -1.703 173.170 174.700 0.288 0.000 0.991 363 T CA -0.420 61.827 62.100 0.245 0.000 0.966 363 T CB 1.131 70.089 68.868 0.149 0.000 0.962 363 T HN 0.328 nan 8.240 nan 0.000 0.438 364 F N 3.482 123.494 119.950 0.104 0.000 3.090 364 F HA 0.432 4.953 4.527 -0.009 0.000 0.381 364 F C -0.658 175.156 175.800 0.024 0.000 1.231 364 F CA -0.758 57.269 58.000 0.045 0.000 1.177 364 F CB 0.654 39.685 39.000 0.051 0.000 1.598 364 F HN 0.279 nan 8.300 nan 0.000 0.589 365 K N 5.185 125.699 120.400 0.191 0.000 2.426 365 K HA 0.634 4.949 4.320 -0.008 0.000 0.254 365 K C -1.436 175.088 176.600 -0.127 0.000 0.936 365 K CA -0.710 55.593 56.287 0.027 0.000 0.801 365 K CB 2.137 34.636 32.500 -0.002 0.000 1.139 365 K HN 0.379 nan 8.250 nan 0.000 0.424 366 c N 2.186 120.643 118.600 -0.239 0.000 2.493 366 c HA 0.595 5.160 4.570 -0.008 0.000 0.326 366 c C -0.923 172.884 174.090 -0.471 0.000 1.200 366 c CA -0.990 55.236 56.329 -0.172 0.000 1.739 366 c CB -0.100 42.494 42.510 0.141 0.000 2.300 366 c HN 0.719 nan 8.230 nan 0.000 0.500 367 Y N -0.260 120.068 120.300 0.048 0.000 2.462 367 Y HA 0.604 5.150 4.550 -0.008 0.000 0.346 367 Y C 0.938 176.813 175.900 -0.042 0.000 0.976 367 Y CA 0.430 58.555 58.100 0.042 0.000 1.044 367 Y CB 1.717 40.271 38.460 0.157 0.000 1.230 367 Y HN 1.018 nan 8.280 nan 0.000 0.455 368 G N 0.795 109.689 108.800 0.157 0.000 2.143 368 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.248 368 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.248 368 G C -0.503 174.462 174.900 0.108 0.000 0.991 368 G CA 0.079 45.241 45.100 0.104 0.000 0.689 368 G HN 0.521 nan 8.290 nan 0.000 0.522 369 V N 1.234 121.219 119.914 0.118 0.000 2.607 369 V HA 0.694 4.809 4.120 -0.008 0.000 0.289 369 V C 0.820 176.952 176.094 0.063 0.000 1.053 369 V CA 0.273 62.644 62.300 0.119 0.000 0.996 369 V CB 1.581 33.488 31.823 0.140 0.000 0.995 369 V HN 0.997 nan 8.190 nan 0.000 0.476 370 S N 2.856 118.580 115.700 0.040 0.000 2.634 370 S HA 0.747 5.212 4.470 -0.008 0.000 0.296 370 S C 0.807 175.407 174.600 -0.000 0.000 1.104 370 S CA -0.113 58.100 58.200 0.021 0.000 0.920 370 S CB 1.975 65.188 63.200 0.022 0.000 1.111 370 S HN 0.959 nan 8.310 nan 0.000 0.493 371 A N 1.492 124.309 122.820 -0.004 0.000 1.902 371 A HA -0.037 4.278 4.320 -0.008 0.000 0.217 371 A C 2.260 179.829 177.584 -0.025 0.000 1.181 371 A CA 2.273 54.300 52.037 -0.016 0.000 0.623 371 A CB -1.953 17.040 19.000 -0.012 0.000 0.818 371 A HN 1.252 nan 8.150 nan 0.000 0.443 372 T N -2.622 111.921 114.554 -0.019 0.000 2.881 372 T HA -0.056 4.290 4.350 -0.008 0.000 0.270 372 T C 1.139 175.817 174.700 -0.037 0.000 1.068 372 T CA 1.395 63.481 62.100 -0.023 0.000 1.131 372 T CB -0.121 68.739 68.868 -0.013 0.000 0.871 372 T HN 0.245 nan 8.240 nan 0.000 0.479 373 K N 0.842 121.218 120.400 -0.041 0.000 2.576 373 K HA 0.436 4.751 4.320 -0.008 0.000 0.209 373 K C 1.314 177.841 176.600 -0.123 0.000 1.049 373 K CA -0.165 56.079 56.287 -0.071 0.000 1.140 373 K CB -0.159 32.314 32.500 -0.046 0.000 0.871 373 K HN 0.384 nan 8.250 nan 0.000 0.479 374 L N 0.627 121.786 121.223 -0.106 0.000 2.275 374 L HA -0.095 4.240 4.340 -0.008 0.000 0.215 374 L C 2.102 178.857 176.870 -0.192 0.000 1.119 374 L CA 0.725 55.485 54.840 -0.133 0.000 0.790 374 L CB -0.282 41.721 42.059 -0.094 0.000 0.919 374 L HN 0.376 nan 8.230 nan 0.000 0.443 375 N N 0.359 118.954 118.700 -0.175 0.000 2.348 375 N HA -0.214 4.521 4.740 -0.008 0.000 0.185 375 N C 1.009 176.341 175.510 -0.296 0.000 1.019 375 N CA 1.071 54.006 53.050 -0.192 0.000 0.880 375 N CB 0.073 38.481 38.487 -0.132 0.000 0.965 375 N HN 0.328 nan 8.380 nan 0.000 0.437 376 D N 0.717 120.867 120.400 -0.415 0.000 2.221 376 D HA -0.117 4.519 4.640 -0.008 0.000 0.204 376 D C 1.593 177.343 176.300 -0.916 0.000 0.982 376 D CA 0.547 54.099 54.000 -0.747 0.000 0.857 376 D CB -0.119 39.965 40.800 -1.193 0.000 0.934 376 D HN 0.332 nan 8.370 nan 0.000 0.475 377 L N -0.098 120.701 121.223 -0.706 0.000 2.610 377 L HA -0.033 4.302 4.340 -0.008 0.000 0.232 377 L C 1.737 177.978 176.870 -1.048 0.000 1.149 377 L CA 0.182 54.501 54.840 -0.870 0.000 0.872 377 L CB 0.057 41.853 42.059 -0.439 0.000 0.992 377 L HN 0.080 nan 8.230 nan 0.000 0.447 378 C N -0.688 118.263 119.300 -0.581 0.000 2.500 378 C HA 0.019 4.474 4.460 -0.008 0.000 0.273 378 C C 0.998 175.960 174.990 -0.046 0.000 1.428 378 C CA -0.527 58.319 59.018 -0.286 0.000 1.766 378 C CB -1.277 26.393 27.740 -0.118 0.000 1.817 378 C HN 0.637 nan 8.230 nan 0.000 0.543 379 F N 0.688 120.718 119.950 0.134 0.000 3.084 379 F HA -0.247 4.278 4.527 -0.003 0.000 0.286 379 F C 1.778 177.762 175.800 0.307 0.000 0.855 379 F CA 0.882 59.058 58.000 0.293 0.000 1.091 379 F CB -2.467 36.785 39.000 0.420 0.000 1.177 379 F HN 0.424 nan 8.300 nan 0.000 0.542 380 S N -1.646 114.223 115.700 0.281 0.000 2.470 380 S HA 0.019 4.484 4.470 -0.008 0.000 0.225 380 S C 0.631 175.301 174.600 0.117 0.000 1.006 380 S CA 0.731 59.042 58.200 0.186 0.000 0.934 380 S CB 0.169 63.423 63.200 0.090 0.000 0.778 380 S HN 0.652 nan 8.310 nan 0.000 0.517 381 N N -0.163 118.606 118.700 0.114 0.000 2.577 381 N HA 0.539 5.274 4.740 -0.008 0.000 0.275 381 N C -1.990 173.556 175.510 0.060 0.000 1.091 381 N CA -0.291 52.782 53.050 0.038 0.000 0.843 381 N CB 1.792 40.277 38.487 -0.002 0.000 1.295 381 N HN 0.054 nan 8.380 nan 0.000 0.530 382 V N 3.184 123.097 119.914 -0.002 0.000 3.048 382 V HA 0.397 4.512 4.120 -0.008 0.000 0.303 382 V C -1.461 174.573 176.094 -0.099 0.000 1.214 382 V CA -0.524 61.820 62.300 0.074 0.000 0.984 382 V CB 2.066 34.069 31.823 0.300 0.000 1.054 382 V HN 0.493 nan 8.190 nan 0.000 0.430 383 Y N 2.189 122.548 120.300 0.098 0.000 2.361 383 Y HA 0.750 5.295 4.550 -0.007 0.000 0.332 383 Y C 0.443 176.378 175.900 0.059 0.000 1.101 383 Y CA -0.616 57.512 58.100 0.046 0.000 1.137 383 Y CB 2.033 40.494 38.460 0.002 0.000 1.207 383 Y HN 0.710 nan 8.280 nan 0.000 0.463 384 A N 3.253 126.203 122.820 0.216 0.000 2.311 384 A HA 0.492 4.807 4.320 -0.008 0.000 0.306 384 A C -1.501 176.134 177.584 0.086 0.000 1.189 384 A CA -0.821 51.275 52.037 0.097 0.000 0.791 384 A CB 0.475 19.483 19.000 0.013 0.000 1.172 384 A HN 0.661 nan 8.150 nan 0.000 0.481 385 D N 1.696 122.141 120.400 0.076 0.000 2.217 385 D HA 0.575 5.210 4.640 -0.008 0.000 0.243 385 D C -0.439 175.811 176.300 -0.082 0.000 1.054 385 D CA 0.230 54.303 54.000 0.121 0.000 0.838 385 D CB 1.856 42.760 40.800 0.174 0.000 1.162 385 D HN 0.322 nan 8.370 nan 0.000 0.472 386 S N 1.539 117.205 115.700 -0.057 0.000 2.513 386 S HA 0.850 5.315 4.470 -0.008 0.000 0.299 386 S C -0.556 174.007 174.600 -0.061 0.000 1.087 386 S CA -0.789 57.224 58.200 -0.312 0.000 1.012 386 S CB 0.937 63.717 63.200 -0.699 0.000 1.044 386 S HN 0.447 nan 8.310 nan 0.000 0.485 387 F N -1.211 118.752 119.950 0.022 0.000 2.900 387 F HA 0.698 5.220 4.527 -0.008 0.000 0.321 387 F C -1.792 174.101 175.800 0.155 0.000 1.160 387 F CA -1.350 56.728 58.000 0.131 0.000 0.890 387 F CB 0.474 39.516 39.000 0.071 0.000 1.334 387 F HN 0.277 nan 8.300 nan 0.000 0.459 388 V N 2.368 122.491 119.914 0.348 0.000 2.483 388 V HA 0.793 4.908 4.120 -0.008 0.000 0.295 388 V C -0.356 175.863 176.094 0.208 0.000 1.035 388 V CA -0.388 61.900 62.300 -0.019 0.000 0.896 388 V CB 1.480 32.903 31.823 -0.667 0.000 0.986 388 V HN 0.992 nan 8.190 nan 0.000 0.447 389 V N 2.135 122.087 119.914 0.064 0.000 3.141 389 V HA 0.710 4.825 4.120 -0.008 0.000 0.312 389 V C -0.343 175.628 176.094 -0.206 0.000 1.157 389 V CA -1.300 61.016 62.300 0.026 0.000 1.041 389 V CB 1.874 33.798 31.823 0.170 0.000 1.071 389 V HN 0.909 nan 8.190 nan 0.000 0.441 390 K N 0.862 121.042 120.400 -0.366 0.000 2.219 390 K HA 0.499 4.814 4.320 -0.008 0.000 0.258 390 K C 1.199 177.747 176.600 -0.087 0.000 1.008 390 K CA 0.293 56.527 56.287 -0.088 0.000 0.928 390 K CB 0.821 33.308 32.500 -0.022 0.000 0.983 390 K HN 0.962 nan 8.250 nan 0.000 0.484 391 G N 1.553 110.311 108.800 -0.072 0.000 2.469 391 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.219 391 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.219 391 G C 0.825 175.521 174.900 -0.339 0.000 1.150 391 G CA 0.912 45.742 45.100 -0.450 0.000 0.763 391 G HN 0.821 nan 8.290 nan 0.000 0.561 392 D N 0.535 120.809 120.400 -0.210 0.000 2.310 392 D HA -0.021 4.614 4.640 -0.008 0.000 0.212 392 D C 1.488 177.715 176.300 -0.123 0.000 0.965 392 D CA 0.625 54.519 54.000 -0.177 0.000 0.879 392 D CB -0.043 40.646 40.800 -0.184 0.000 0.921 392 D HN 0.205 nan 8.370 nan 0.000 0.510 393 D N -0.751 119.591 120.400 -0.097 0.000 2.354 393 D HA -0.010 4.625 4.640 -0.008 0.000 0.209 393 D C 2.102 178.370 176.300 -0.054 0.000 1.015 393 D CA 0.047 54.016 54.000 -0.051 0.000 0.867 393 D CB 0.386 41.195 40.800 0.016 0.000 0.933 393 D HN 0.043 nan 8.370 nan 0.000 0.520 394 V N 1.832 121.677 119.914 -0.116 0.000 2.490 394 V HA -0.272 3.843 4.120 -0.008 0.000 0.250 394 V C 2.260 178.321 176.094 -0.055 0.000 1.061 394 V CA 1.622 63.862 62.300 -0.100 0.000 1.064 394 V CB -0.472 31.215 31.823 -0.227 0.000 0.670 394 V HN 0.217 nan 8.190 nan 0.000 0.461 395 R N 1.197 121.656 120.500 -0.068 0.000 2.249 395 R HA -0.162 4.173 4.340 -0.008 0.000 0.230 395 R C 1.744 178.023 176.300 -0.035 0.000 1.121 395 R CA 1.260 57.337 56.100 -0.037 0.000 0.997 395 R CB -0.982 29.293 30.300 -0.042 0.000 0.867 395 R HN 0.545 nan 8.270 nan 0.000 0.465 396 Q N 0.429 120.204 119.800 -0.042 0.000 2.435 396 Q HA 0.116 4.451 4.340 -0.008 0.000 0.207 396 Q C -0.069 175.897 176.000 -0.058 0.000 0.956 396 Q CA 0.238 56.007 55.803 -0.057 0.000 0.917 396 Q CB 0.318 29.022 28.738 -0.057 0.000 0.997 396 Q HN 0.327 nan 8.270 nan 0.000 0.497 397 I N 1.300 121.859 120.570 -0.018 0.000 2.191 397 I HA 0.359 4.524 4.170 -0.008 0.000 0.289 397 I C -0.091 175.977 176.117 -0.082 0.000 1.141 397 I CA -0.154 61.146 61.300 0.000 0.000 1.430 397 I CB -0.957 37.103 38.000 0.099 0.000 1.497 397 I HN -0.105 nan 8.210 nan 0.000 0.636 398 A N 6.032 128.731 122.820 -0.202 0.000 2.612 398 A HA 0.826 5.141 4.320 -0.008 0.000 0.293 398 A C -2.963 174.373 177.584 -0.414 0.000 1.075 398 A CA -1.134 50.671 52.037 -0.386 0.000 0.680 398 A CB 1.542 20.416 19.000 -0.209 0.000 1.279 398 A HN 0.148 nan 8.150 nan 0.000 0.411 399 P HA 0.366 nan 4.420 nan 0.000 0.268 399 P C 0.961 178.140 177.300 -0.201 0.000 1.205 399 P CA 1.941 64.852 63.100 -0.316 0.000 0.771 399 P CB 0.688 32.253 31.700 -0.226 0.000 0.858 400 G N 0.390 109.092 108.800 -0.162 0.000 2.153 400 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.252 400 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.252 400 G C 0.006 174.843 174.900 -0.105 0.000 0.994 400 G CA -0.249 44.785 45.100 -0.111 0.000 0.698 400 G HN 0.520 nan 8.290 nan 0.000 0.521 401 Q N 0.471 120.192 119.800 -0.131 0.000 2.214 401 Q HA 0.672 5.007 4.340 -0.008 0.000 0.251 401 Q C 0.557 176.484 176.000 -0.122 0.000 0.936 401 Q CA 0.291 56.027 55.803 -0.112 0.000 0.894 401 Q CB 1.543 30.213 28.738 -0.114 0.000 1.252 401 Q HN 0.452 nan 8.270 nan 0.000 0.448 402 T N -1.551 112.941 114.554 -0.104 0.000 2.927 402 T HA 0.919 5.264 4.350 -0.008 0.000 0.286 402 T C 0.144 174.777 174.700 -0.112 0.000 1.040 402 T CA -0.325 61.704 62.100 -0.120 0.000 1.010 402 T CB 1.895 70.703 68.868 -0.100 0.000 1.177 402 T HN 0.818 nan 8.240 nan 0.000 0.546 403 G N -0.691 108.029 108.800 -0.133 0.000 2.371 403 G HA2 0.086 4.041 3.960 -0.008 0.000 0.663 403 G HA3 0.086 4.041 3.960 -0.008 0.000 0.663 403 G C 0.316 175.128 174.900 -0.147 0.000 1.311 403 G CA -0.346 44.690 45.100 -0.106 0.000 0.985 403 G HN 0.708 nan 8.290 nan 0.000 0.566 404 V N 0.853 120.725 119.914 -0.070 0.000 2.515 404 V HA -0.085 4.030 4.120 -0.008 0.000 0.250 404 V C 2.774 178.866 176.094 -0.002 0.000 1.058 404 V CA 1.985 64.288 62.300 0.005 0.000 1.064 404 V CB -0.576 31.343 31.823 0.161 0.000 0.675 404 V HN 0.606 nan 8.190 nan 0.000 0.461 405 I N 0.499 121.048 120.570 -0.036 0.000 2.193 405 I HA -0.109 4.056 4.170 -0.008 0.000 0.240 405 I C 2.722 178.799 176.117 -0.066 0.000 1.084 405 I CA 1.815 63.105 61.300 -0.016 0.000 1.365 405 I CB -1.733 36.254 38.000 -0.022 0.000 1.064 405 I HN 0.286 nan 8.210 nan 0.000 0.410 406 A N 0.785 123.533 122.820 -0.120 0.000 1.902 406 A HA -0.211 4.104 4.320 -0.008 0.000 0.217 406 A C 1.961 179.413 177.584 -0.220 0.000 1.181 406 A CA 2.025 53.959 52.037 -0.171 0.000 0.623 406 A CB -0.585 18.310 19.000 -0.174 0.000 0.818 406 A HN 0.376 nan 8.150 nan 0.000 0.443 407 D N -1.751 118.459 120.400 -0.316 0.000 2.123 407 D HA -0.054 4.581 4.640 -0.008 0.000 0.200 407 D C 1.040 177.107 176.300 -0.389 0.000 0.976 407 D CA 1.374 55.066 54.000 -0.515 0.000 0.831 407 D CB -0.227 39.976 40.800 -0.995 0.000 0.974 407 D HN 0.721 nan 8.370 nan 0.000 0.469 408 Y N -0.755 119.547 120.300 0.004 0.000 2.527 408 Y HA 0.332 4.877 4.550 -0.008 0.000 0.247 408 Y C 1.610 177.560 175.900 0.083 0.000 1.138 408 Y CA -0.485 57.632 58.100 0.029 0.000 1.228 408 Y CB 0.623 39.090 38.460 0.012 0.000 1.252 408 Y HN -0.113 nan 8.280 nan 0.000 0.531 409 N N -0.904 117.911 118.700 0.192 0.000 2.804 409 N HA 0.015 4.750 4.740 -0.008 0.000 0.250 409 N C -1.047 174.586 175.510 0.204 0.000 1.024 409 N CA 0.360 53.549 53.050 0.231 0.000 0.995 409 N CB 0.917 39.527 38.487 0.205 0.000 1.690 409 N HN 0.042 nan 8.380 nan 0.000 0.515 410 Y N 1.667 121.866 120.300 -0.170 0.000 2.307 410 Y HA 0.389 4.933 4.550 -0.009 0.000 0.323 410 Y C -1.387 174.279 175.900 -0.391 0.000 1.100 410 Y CA -0.856 56.987 58.100 -0.429 0.000 1.140 410 Y CB 1.166 39.115 38.460 -0.851 0.000 1.159 410 Y HN -0.230 nan 8.280 nan 0.000 0.436 411 K N 6.239 126.151 120.400 -0.813 0.000 2.323 411 K HA 0.566 4.881 4.320 -0.008 0.000 0.259 411 K C -1.893 174.089 176.600 -1.030 0.000 0.947 411 K CA -0.350 55.529 56.287 -0.680 0.000 0.819 411 K CB 0.927 33.164 32.500 -0.438 0.000 1.109 411 K HN 0.774 nan 8.250 nan 0.000 0.429 412 L N 6.412 127.123 121.223 -0.853 0.000 2.334 412 L HA 0.543 4.878 4.340 -0.008 0.000 0.277 412 L C -1.808 174.679 176.870 -0.638 0.000 1.075 412 L CA -2.155 52.102 54.840 -0.971 0.000 0.804 412 L CB 1.400 42.935 42.059 -0.873 0.000 1.174 412 L HN 0.627 nan 8.230 nan 0.000 0.438 413 P HA 0.071 nan 4.420 nan 0.000 0.274 413 P C -0.509 176.724 177.300 -0.110 0.000 1.237 413 P CA -0.354 62.606 63.100 -0.234 0.000 0.793 413 P CB 0.974 32.623 31.700 -0.085 0.000 0.977 414 D N 0.497 120.857 120.400 -0.067 0.000 2.178 414 D HA -0.150 4.485 4.640 -0.008 0.000 0.201 414 D C 0.920 177.245 176.300 0.041 0.000 0.980 414 D CA 1.570 55.553 54.000 -0.028 0.000 0.842 414 D CB -0.448 40.340 40.800 -0.020 0.000 0.948 414 D HN 0.544 nan 8.370 nan 0.000 0.472 415 D N -0.308 120.134 120.400 0.071 0.000 2.395 415 D HA -0.079 4.556 4.640 -0.008 0.000 0.226 415 D C 0.252 176.652 176.300 0.167 0.000 1.146 415 D CA -0.724 53.339 54.000 0.105 0.000 0.830 415 D CB -1.086 39.765 40.800 0.086 0.000 0.958 415 D HN -0.050 nan 8.370 nan 0.000 0.501 416 F N 1.517 121.475 119.950 0.014 0.000 2.623 416 F HA 0.127 4.651 4.527 -0.005 0.000 0.386 416 F C 0.045 175.912 175.800 0.111 0.000 1.068 416 F CA -0.060 57.969 58.000 0.048 0.000 1.265 416 F CB 0.484 39.454 39.000 -0.050 0.000 1.026 416 F HN -0.041 nan 8.300 nan 0.000 0.568 417 M N 6.177 125.415 119.600 -0.604 0.000 2.018 417 M HA 0.563 5.038 4.480 -0.008 0.000 0.311 417 M C -0.298 175.302 176.300 -1.166 0.000 0.928 417 M CA 0.101 55.097 55.300 -0.506 0.000 0.911 417 M CB 0.849 33.411 32.600 -0.064 0.000 1.447 417 M HN 0.821 nan 8.290 nan 0.000 0.407 418 G N 1.897 109.814 108.800 -1.471 0.000 2.317 418 G HA2 0.425 4.380 3.960 -0.008 0.000 0.293 418 G HA3 0.425 4.380 3.960 -0.008 0.000 0.293 418 G C -2.093 172.400 174.900 -0.678 0.000 1.287 418 G CA -0.691 43.380 45.100 -1.715 0.000 0.850 418 G HN 0.646 nan 8.290 nan 0.000 0.515 419 c N -0.653 117.809 118.600 -0.230 0.000 2.712 419 c HA 0.811 5.376 4.570 -0.008 0.000 0.308 419 c C -0.046 174.104 174.090 0.101 0.000 1.201 419 c CA -0.587 55.775 56.329 0.055 0.000 1.554 419 c CB 1.230 43.760 42.510 0.033 0.000 2.117 419 c HN 0.666 nan 8.230 nan 0.000 0.480 420 V N 3.399 123.369 119.914 0.094 0.000 2.409 420 V HA 0.533 4.648 4.120 -0.008 0.000 0.291 420 V C -0.787 175.200 176.094 -0.178 0.000 1.020 420 V CA -0.304 62.007 62.300 0.017 0.000 0.848 420 V CB 1.244 33.166 31.823 0.165 0.000 0.990 420 V HN 0.589 nan 8.190 nan 0.000 0.430 421 L N 4.483 125.554 121.223 -0.253 0.000 2.322 421 L HA 0.929 5.264 4.340 -0.008 0.000 0.281 421 L C 0.184 177.121 176.870 0.111 0.000 1.014 421 L CA -0.204 54.459 54.840 -0.296 0.000 0.815 421 L CB 1.690 43.351 42.059 -0.664 0.000 1.247 421 L HN 0.803 nan 8.230 nan 0.000 0.421 422 A N 2.544 125.560 122.820 0.328 0.000 2.515 422 A HA 0.902 5.217 4.320 -0.008 0.000 0.298 422 A C -1.982 176.024 177.584 0.703 0.000 1.059 422 A CA -0.538 51.740 52.037 0.402 0.000 0.698 422 A CB 1.290 20.395 19.000 0.174 0.000 1.289 422 A HN 0.758 nan 8.150 nan 0.000 0.404 423 W N 1.785 123.221 121.300 0.227 0.000 3.127 423 W HA 0.623 5.278 4.660 -0.008 0.000 0.330 423 W C -0.793 175.561 176.519 -0.275 0.000 1.187 423 W CA -0.829 56.563 57.345 0.078 0.000 1.198 423 W CB 1.120 30.586 29.460 0.010 0.000 1.408 423 W HN 0.635 nan 8.180 nan 0.000 0.529 424 N N 1.750 120.207 118.700 -0.405 0.000 2.475 424 N HA 0.089 4.824 4.740 -0.008 0.000 0.267 424 N C 0.242 175.415 175.510 -0.561 0.000 1.169 424 N CA 0.972 53.417 53.050 -1.008 0.000 0.947 424 N CB 1.300 39.382 38.487 -0.676 0.000 1.061 424 N HN 0.675 nan 8.380 nan 0.000 0.466 425 T N 0.784 114.939 114.554 -0.666 0.000 3.331 425 T HA 0.184 4.529 4.350 -0.008 0.000 0.282 425 T C 1.387 175.868 174.700 -0.365 0.000 1.010 425 T CA -0.567 61.266 62.100 -0.444 0.000 0.928 425 T CB 0.137 68.682 68.868 -0.539 0.000 1.154 425 T HN 0.582 nan 8.240 nan 0.000 0.516 426 R N 2.069 122.366 120.500 -0.339 0.000 2.140 426 R HA -0.196 4.139 4.340 -0.008 0.000 0.250 426 R C 1.616 177.832 176.300 -0.139 0.000 1.150 426 R CA 2.232 58.200 56.100 -0.221 0.000 0.966 426 R CB -0.349 29.863 30.300 -0.147 0.000 0.869 426 R HN 0.344 nan 8.270 nan 0.000 0.445 427 N N 0.551 119.180 118.700 -0.117 0.000 2.289 427 N HA -0.150 4.585 4.740 -0.008 0.000 0.184 427 N C 1.748 177.217 175.510 -0.068 0.000 1.016 427 N CA 1.777 54.783 53.050 -0.074 0.000 0.872 427 N CB -0.100 38.351 38.487 -0.060 0.000 0.973 427 N HN 0.609 nan 8.380 nan 0.000 0.433 428 I N -4.191 116.323 120.570 -0.093 0.000 4.187 428 I HA 0.267 4.432 4.170 -0.008 0.000 0.326 428 I C 0.340 176.429 176.117 -0.047 0.000 1.302 428 I CA 0.420 61.682 61.300 -0.064 0.000 1.196 428 I CB 0.383 38.346 38.000 -0.061 0.000 1.095 428 I HN -0.303 nan 8.210 nan 0.000 0.411 429 D N 1.935 122.273 120.400 -0.103 0.000 2.433 429 D HA 0.416 5.051 4.640 -0.008 0.000 0.211 429 D C 0.630 176.914 176.300 -0.027 0.000 1.114 429 D CA 0.303 54.269 54.000 -0.057 0.000 0.837 429 D CB 1.491 42.129 40.800 -0.270 0.000 0.984 429 D HN 0.416 nan 8.370 nan 0.000 0.505 430 A N -0.027 122.761 122.820 -0.053 0.000 2.356 430 A HA 0.747 5.062 4.320 -0.008 0.000 0.323 430 A C -0.102 177.481 177.584 -0.002 0.000 1.119 430 A CA -0.313 51.726 52.037 0.004 0.000 0.790 430 A CB 1.626 20.625 19.000 -0.000 0.000 1.273 430 A HN -0.061 nan 8.150 nan 0.000 0.452 431 T N 0.116 114.657 114.554 -0.021 0.000 2.906 431 T HA 0.421 4.766 4.350 -0.008 0.000 0.295 431 T C 1.457 176.166 174.700 0.015 0.000 1.075 431 T CA 0.136 62.230 62.100 -0.010 0.000 1.005 431 T CB 1.636 70.493 68.868 -0.019 0.000 1.136 431 T HN 1.063 nan 8.240 nan 0.000 0.498 432 S N 0.206 115.941 115.700 0.059 0.000 2.399 432 S HA -0.137 4.328 4.470 -0.008 0.000 0.231 432 S C 1.881 176.594 174.600 0.188 0.000 1.022 432 S CA 1.837 60.111 58.200 0.123 0.000 0.983 432 S CB -0.650 62.603 63.200 0.088 0.000 0.803 432 S HN 0.745 nan 8.310 nan 0.000 0.480 433 T N 0.691 115.308 114.554 0.105 0.000 3.081 433 T HA 0.427 4.772 4.350 -0.008 0.000 0.255 433 T C 0.698 175.396 174.700 -0.004 0.000 1.113 433 T CA 0.898 63.076 62.100 0.131 0.000 1.082 433 T CB -0.872 68.047 68.868 0.085 0.000 0.939 433 T HN 1.302 nan 8.240 nan 0.000 0.506 434 G N 1.822 110.390 108.800 -0.386 0.000 3.445 434 G HA2 -0.110 3.845 3.960 -0.008 0.000 0.686 434 G HA3 -0.110 3.845 3.960 -0.008 0.000 0.686 434 G C -0.847 173.815 174.900 -0.397 0.000 1.113 434 G CA -0.548 43.926 45.100 -1.043 0.000 0.974 434 G HN 0.533 nan 8.290 nan 0.000 0.492 435 N N 1.151 119.637 118.700 -0.357 0.000 2.414 435 N HA 0.537 5.272 4.740 -0.008 0.000 0.256 435 N C 0.340 175.744 175.510 -0.177 0.000 1.029 435 N CA -0.733 52.267 53.050 -0.084 0.000 0.948 435 N CB 0.458 38.991 38.487 0.076 0.000 1.102 435 N HN 0.451 nan 8.380 nan 0.000 0.496 436 Y N 1.746 122.047 120.300 0.001 0.000 2.584 436 Y HA 0.301 4.846 4.550 -0.008 0.000 0.254 436 Y C 1.187 177.113 175.900 0.043 0.000 1.177 436 Y CA -0.439 57.671 58.100 0.016 0.000 1.216 436 Y CB 0.265 38.710 38.460 -0.026 0.000 1.172 436 Y HN 0.541 nan 8.280 nan 0.000 0.529 437 N N -0.114 118.655 118.700 0.116 0.000 2.381 437 N HA -0.135 4.600 4.740 -0.008 0.000 0.182 437 N C -0.457 175.028 175.510 -0.041 0.000 1.025 437 N CA 0.927 53.959 53.050 -0.030 0.000 0.888 437 N CB -0.160 38.200 38.487 -0.211 0.000 0.965 437 N HN 0.302 nan 8.380 nan 0.000 0.438 438 Y N 0.735 121.210 120.300 0.293 0.000 2.308 438 Y HA 0.335 4.880 4.550 -0.008 0.000 0.329 438 Y C 0.555 176.682 175.900 0.379 0.000 1.111 438 Y CA -0.400 57.942 58.100 0.403 0.000 1.179 438 Y CB 1.172 39.988 38.460 0.593 0.000 1.201 438 Y HN -0.328 nan 8.280 nan 0.000 0.483 439 K N 2.542 123.256 120.400 0.524 0.000 2.444 439 K HA 0.575 4.890 4.320 -0.008 0.000 0.252 439 K C -1.744 175.042 176.600 0.310 0.000 0.993 439 K CA -1.132 55.302 56.287 0.246 0.000 0.847 439 K CB 2.616 35.206 32.500 0.150 0.000 1.340 439 K HN 0.625 nan 8.250 nan 0.000 0.446 440 Y N -1.988 118.277 120.300 -0.058 0.000 2.562 440 Y HA 0.524 5.070 4.550 -0.008 0.000 0.345 440 Y C -0.980 174.905 175.900 -0.024 0.000 1.045 440 Y CA -1.365 56.733 58.100 -0.003 0.000 1.028 440 Y CB 1.281 39.641 38.460 -0.167 0.000 1.297 440 Y HN 0.423 nan 8.280 nan 0.000 0.463 441 R N 2.389 122.965 120.500 0.127 0.000 2.340 441 R HA 0.215 4.550 4.340 -0.008 0.000 0.300 441 R C -0.617 175.799 176.300 0.194 0.000 1.069 441 R CA -0.224 55.890 56.100 0.024 0.000 0.984 441 R CB 0.362 30.688 30.300 0.044 0.000 1.003 441 R HN 1.021 nan 8.270 nan 0.000 0.459 442 Y N 3.085 123.294 120.300 -0.150 0.000 2.426 442 Y HA 0.394 4.939 4.550 -0.008 0.000 0.249 442 Y C -0.902 174.779 175.900 -0.366 0.000 1.103 442 Y CA -0.632 57.433 58.100 -0.059 0.000 1.256 442 Y CB 0.725 39.169 38.460 -0.026 0.000 1.208 442 Y HN 0.227 nan 8.280 nan 0.000 0.519 443 L N 2.513 123.069 121.223 -1.112 0.000 2.386 443 L HA 0.690 5.025 4.340 -0.008 0.000 0.271 443 L C -0.658 175.401 176.870 -1.352 0.000 0.993 443 L CA -0.922 52.999 54.840 -1.533 0.000 0.819 443 L CB 2.444 43.277 42.059 -2.043 0.000 1.294 443 L HN 0.127 nan 8.230 nan 0.000 0.414 444 R N 0.435 120.162 120.500 -1.288 0.000 2.687 444 R HA 0.310 4.645 4.340 -0.008 0.000 0.265 444 R C -1.412 174.763 176.300 -0.209 0.000 1.048 444 R CA -0.829 54.897 56.100 -0.624 0.000 0.884 444 R CB 1.498 31.465 30.300 -0.554 0.000 1.258 444 R HN 0.587 nan 8.270 nan 0.000 0.469 445 H N 1.452 120.618 119.070 0.161 0.000 2.923 445 H HA 0.346 4.897 4.556 -0.008 0.000 0.251 445 H C 0.243 175.628 175.328 0.096 0.000 1.741 445 H CA 0.856 56.982 56.048 0.130 0.000 1.387 445 H CB 0.611 30.409 29.762 0.061 0.000 1.740 445 H HN 0.865 nan 8.280 nan 0.000 0.544 446 G N 1.831 110.770 108.800 0.231 0.000 2.697 446 G HA2 -0.128 3.827 3.960 -0.008 0.000 0.684 446 G HA3 -0.128 3.827 3.960 -0.008 0.000 0.684 446 G C -0.777 174.286 174.900 0.270 0.000 1.274 446 G CA -1.142 44.080 45.100 0.203 0.000 0.806 446 G HN 0.316 nan 8.290 nan 0.000 0.644 447 K N 0.588 121.111 120.400 0.205 0.000 2.202 447 K HA 0.485 4.800 4.320 -0.008 0.000 0.264 447 K C 0.888 177.541 176.600 0.088 0.000 1.010 447 K CA -0.474 55.892 56.287 0.132 0.000 0.940 447 K CB 0.956 33.443 32.500 -0.022 0.000 0.983 447 K HN 0.424 nan 8.250 nan 0.000 0.475 448 L N 3.176 124.435 121.223 0.060 0.000 2.416 448 L HA 0.106 4.441 4.340 -0.008 0.000 0.272 448 L C 0.943 177.792 176.870 -0.035 0.000 1.161 448 L CA -0.321 54.538 54.840 0.031 0.000 0.845 448 L CB 0.219 42.295 42.059 0.028 0.000 1.119 448 L HN 0.407 nan 8.230 nan 0.000 0.464 449 R N 2.776 123.265 120.500 -0.019 0.000 2.707 449 R HA 0.260 4.595 4.340 -0.008 0.000 0.270 449 R C -2.247 173.983 176.300 -0.118 0.000 1.083 449 R CA -2.019 54.050 56.100 -0.051 0.000 1.182 449 R CB -0.267 30.029 30.300 -0.006 0.000 1.084 449 R HN 0.282 nan 8.270 nan 0.000 0.528 450 P HA -0.011 nan 4.420 nan 0.000 0.261 450 P C -0.427 176.718 177.300 -0.259 0.000 1.183 450 P CA 0.486 63.337 63.100 -0.415 0.000 0.761 450 P CB -0.042 31.410 31.700 -0.413 0.000 0.785 451 F N -1.307 118.485 119.950 -0.262 0.000 2.953 451 F HA -0.243 4.279 4.527 -0.009 0.000 0.292 451 F C 0.934 176.869 175.800 0.225 0.000 0.747 451 F CA 0.335 58.274 58.000 -0.103 0.000 1.222 451 F CB -1.382 37.602 39.000 -0.027 0.000 1.457 451 F HN 0.332 nan 8.300 nan 0.000 0.383 452 E N 1.525 121.878 120.200 0.254 0.000 2.349 452 E HA 0.512 4.857 4.350 -0.008 0.000 0.262 452 E C 0.172 177.010 176.600 0.397 0.000 1.088 452 E CA -0.633 55.917 56.400 0.250 0.000 0.899 452 E CB 1.047 30.821 29.700 0.123 0.000 1.044 452 E HN 0.287 nan 8.360 nan 0.000 0.420 453 R N 2.213 122.846 120.500 0.221 0.000 2.604 453 R HA 0.224 4.559 4.340 -0.008 0.000 0.281 453 R C -1.950 174.386 176.300 0.060 0.000 1.020 453 R CA -0.640 55.532 56.100 0.119 0.000 0.899 453 R CB 1.446 31.536 30.300 -0.350 0.000 1.205 453 R HN 0.502 nan 8.270 nan 0.000 0.450 454 D N 4.475 124.944 120.400 0.114 0.000 2.696 454 D HA 0.280 4.915 4.640 -0.008 0.000 0.251 454 D C -0.341 176.071 176.300 0.187 0.000 1.188 454 D CA -0.421 53.651 54.000 0.119 0.000 0.876 454 D CB 1.700 42.581 40.800 0.135 0.000 1.334 454 D HN 0.593 nan 8.370 nan 0.000 0.540 455 I N 2.050 122.709 120.570 0.148 0.000 4.081 455 I HA 0.031 4.196 4.170 -0.008 0.000 0.333 455 I C 0.600 176.845 176.117 0.212 0.000 1.413 455 I CA 0.066 61.506 61.300 0.234 0.000 1.110 455 I CB 0.350 38.389 38.000 0.064 0.000 1.082 455 I HN 0.321 nan 8.210 nan 0.000 0.402 456 S N 0.201 115.982 115.700 0.134 0.000 2.579 456 S HA 0.190 4.655 4.470 -0.008 0.000 0.275 456 S C 0.235 174.882 174.600 0.079 0.000 1.345 456 S CA -0.398 57.859 58.200 0.095 0.000 1.031 456 S CB 0.935 64.177 63.200 0.070 0.000 0.892 456 S HN 0.279 nan 8.310 nan 0.000 0.529 457 N N 1.210 119.963 118.700 0.089 0.000 2.727 457 N HA 0.372 5.107 4.740 -0.008 0.000 0.252 457 N C -1.872 173.757 175.510 0.198 0.000 1.283 457 N CA -0.377 52.741 53.050 0.114 0.000 0.782 457 N CB 0.948 39.492 38.487 0.094 0.000 1.199 457 N HN 0.483 nan 8.380 nan 0.000 0.520 458 V N 3.340 123.323 119.914 0.115 0.000 2.495 458 V HA 0.564 4.679 4.120 -0.008 0.000 0.298 458 V C -1.997 174.038 176.094 -0.098 0.000 1.031 458 V CA -1.916 60.406 62.300 0.036 0.000 0.871 458 V CB 2.044 33.882 31.823 0.025 0.000 0.988 458 V HN 0.438 nan 8.190 nan 0.000 0.432 459 P HA 0.016 nan 4.420 nan 0.000 0.264 459 P C -1.032 176.134 177.300 -0.224 0.000 1.183 459 P CA 0.354 63.117 63.100 -0.562 0.000 0.763 459 P CB 0.108 31.413 31.700 -0.657 0.000 0.807 460 F N 2.825 122.578 119.950 -0.328 0.000 2.427 460 F HA 0.493 5.015 4.527 -0.008 0.000 0.346 460 F C -0.029 175.702 175.800 -0.114 0.000 1.120 460 F CA -0.381 57.489 58.000 -0.216 0.000 1.033 460 F CB 1.259 40.090 39.000 -0.281 0.000 1.126 460 F HN 0.124 nan 8.300 nan 0.000 0.462 461 S N 7.196 122.565 115.700 -0.552 0.000 2.454 461 S HA 0.427 4.893 4.470 -0.008 0.000 0.306 461 S C -1.850 172.357 174.600 -0.654 0.000 1.100 461 S CA -1.780 56.185 58.200 -0.392 0.000 1.087 461 S CB 1.600 64.659 63.200 -0.234 0.000 1.019 461 S HN 0.525 nan 8.310 nan 0.000 0.480 462 P HA -0.142 nan 4.420 nan 0.000 0.216 462 P C 0.753 178.021 177.300 -0.054 0.000 1.150 462 P CA 1.193 64.240 63.100 -0.087 0.000 0.843 462 P CB -0.050 31.709 31.700 0.100 0.000 0.787 463 D N -1.846 118.504 120.400 -0.083 0.000 2.378 463 D HA 0.003 4.638 4.640 -0.008 0.000 0.227 463 D C 1.532 177.732 176.300 -0.166 0.000 1.012 463 D CA 1.066 55.012 54.000 -0.090 0.000 0.905 463 D CB -0.992 39.765 40.800 -0.072 0.000 0.895 463 D HN 0.291 nan 8.370 nan 0.000 0.532 464 G N -0.054 108.598 108.800 -0.246 0.000 2.241 464 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.244 464 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.244 464 G C 0.259 174.994 174.900 -0.276 0.000 0.998 464 G CA 0.143 44.971 45.100 -0.453 0.000 0.621 464 G HN 0.489 nan 8.290 nan 0.000 0.519 465 K N 1.677 121.965 120.400 -0.187 0.000 2.414 465 K HA 0.389 4.704 4.320 -0.008 0.000 0.272 465 K C -2.128 174.391 176.600 -0.136 0.000 0.993 465 K CA -1.060 55.142 56.287 -0.142 0.000 0.964 465 K CB 0.415 32.846 32.500 -0.115 0.000 0.925 465 K HN 0.153 nan 8.250 nan 0.000 0.487 466 P HA 0.067 nan 4.420 nan 0.000 0.272 466 P C -0.792 176.439 177.300 -0.116 0.000 1.240 466 P CA -0.565 62.472 63.100 -0.104 0.000 0.791 466 P CB 0.612 32.264 31.700 -0.079 0.000 0.978 467 c N 0.655 119.177 118.600 -0.129 0.000 2.931 467 c HA 0.494 5.059 4.570 -0.008 0.000 0.370 467 c C -1.191 172.795 174.090 -0.172 0.000 1.071 467 c CA 0.059 56.288 56.329 -0.167 0.000 1.266 467 c CB 0.502 42.885 42.510 -0.212 0.000 1.691 467 c HN 0.605 nan 8.230 nan 0.000 0.511 468 T N 6.884 121.344 114.554 -0.156 0.000 2.930 468 T HA 0.411 4.756 4.350 -0.008 0.000 0.313 468 T C -2.788 171.836 174.700 -0.128 0.000 1.019 468 T CA -0.545 61.479 62.100 -0.128 0.000 1.004 468 T CB 1.519 70.344 68.868 -0.073 0.000 0.987 468 T HN 0.514 nan 8.240 nan 0.000 0.456 469 P HA 0.155 nan 4.420 nan 0.000 0.266 469 P C -1.703 175.598 177.300 0.001 0.000 1.195 469 P CA -0.935 62.124 63.100 -0.068 0.000 0.768 469 P CB 0.156 31.884 31.700 0.045 0.000 0.838 470 P HA 0.189 nan 4.420 nan 0.000 0.249 470 P C -0.175 177.086 177.300 -0.065 0.000 1.544 470 P CA -0.151 62.939 63.100 -0.017 0.000 0.932 470 P CB -0.063 31.640 31.700 0.005 0.000 1.524 471 A N 0.849 123.612 122.820 -0.095 0.000 2.520 471 A HA 0.175 4.490 4.320 -0.008 0.000 0.235 471 A C 0.581 178.072 177.584 -0.155 0.000 1.065 471 A CA -0.162 51.808 52.037 -0.111 0.000 0.764 471 A CB -0.120 18.808 19.000 -0.119 0.000 1.002 471 A HN 0.259 nan 8.150 nan 0.000 0.502 472 L N 1.097 122.245 121.223 -0.125 0.000 2.473 472 L HA 0.100 4.435 4.340 -0.008 0.000 0.268 472 L C 0.950 177.701 176.870 -0.199 0.000 1.215 472 L CA 0.282 55.038 54.840 -0.139 0.000 0.823 472 L CB -0.110 41.908 42.059 -0.069 0.000 1.099 472 L HN 0.994 nan 8.230 nan 0.000 0.483 473 N N -0.717 117.834 118.700 -0.249 0.000 2.735 473 N HA -0.203 4.532 4.740 -0.008 0.000 0.248 473 N C -0.832 174.398 175.510 -0.467 0.000 1.083 473 N CA 0.465 53.373 53.050 -0.236 0.000 0.703 473 N CB -0.622 37.851 38.487 -0.024 0.000 1.005 473 N HN 0.494 nan 8.380 nan 0.000 0.550 474 c N 1.240 119.331 118.600 -0.847 0.000 2.381 474 c HA 0.631 5.196 4.570 -0.008 0.000 0.328 474 c C -0.914 172.631 174.090 -0.909 0.000 1.190 474 c CA -0.570 55.362 56.329 -0.662 0.000 1.369 474 c CB -0.113 42.136 42.510 -0.434 0.000 2.029 474 c HN 0.330 nan 8.230 nan 0.000 0.448 475 Y N 2.023 122.210 120.300 -0.187 0.000 2.536 475 Y HA 0.521 5.066 4.550 -0.008 0.000 0.347 475 Y C -0.391 175.311 175.900 -0.331 0.000 1.000 475 Y CA -0.730 57.273 58.100 -0.162 0.000 1.051 475 Y CB 1.022 39.474 38.460 -0.012 0.000 1.259 475 Y HN 0.678 nan 8.280 nan 0.000 0.468 476 W N 4.270 125.663 121.300 0.156 0.000 2.335 476 W HA 0.326 4.981 4.660 -0.009 0.000 0.306 476 W C -1.634 174.872 176.519 -0.022 0.000 1.216 476 W CA -1.544 55.830 57.345 0.048 0.000 1.237 476 W CB 0.831 30.310 29.460 0.031 0.000 1.243 476 W HN 0.372 nan 8.180 nan 0.000 0.493 477 P HA -0.047 nan 4.420 nan 0.000 0.225 477 P C 0.020 177.228 177.300 -0.153 0.000 1.156 477 P CA 1.036 63.971 63.100 -0.275 0.000 0.787 477 P CB 0.675 32.214 31.700 -0.268 0.000 0.802 478 L N 0.272 121.469 121.223 -0.042 0.000 2.343 478 L HA 0.410 4.745 4.340 -0.008 0.000 0.275 478 L C 0.580 177.357 176.870 -0.154 0.000 1.056 478 L CA -0.582 54.156 54.840 -0.170 0.000 0.804 478 L CB 1.035 42.905 42.059 -0.315 0.000 1.203 478 L HN -0.054 nan 8.230 nan 0.000 0.440 479 N N 0.541 118.959 118.700 -0.471 0.000 2.258 479 N HA 0.214 4.949 4.740 -0.008 0.000 0.299 479 N C -1.566 173.623 175.510 -0.534 0.000 1.047 479 N CA -0.747 51.967 53.050 -0.561 0.000 0.814 479 N CB 2.021 40.000 38.487 -0.846 0.000 1.413 479 N HN 0.561 nan 8.380 nan 0.000 0.478 480 D N 2.003 122.279 120.400 -0.207 0.000 2.350 480 D HA 0.106 4.741 4.640 -0.008 0.000 0.249 480 D C -0.289 176.037 176.300 0.043 0.000 1.119 480 D CA 0.543 54.541 54.000 -0.003 0.000 0.886 480 D CB 0.461 41.381 40.800 0.199 0.000 1.195 480 D HN 0.348 nan 8.370 nan 0.000 0.437 481 Y N 0.371 120.719 120.300 0.079 0.000 2.480 481 Y HA 0.336 4.881 4.550 -0.008 0.000 0.338 481 Y C 1.457 177.041 175.900 -0.526 0.000 1.220 481 Y CA -0.078 57.881 58.100 -0.236 0.000 1.430 481 Y CB 0.845 38.953 38.460 -0.587 0.000 1.311 481 Y HN 0.323 nan 8.280 nan 0.000 0.575 482 G N 3.507 112.007 108.800 -0.500 0.000 2.671 482 G HA2 0.481 4.436 3.960 -0.008 0.000 0.318 482 G HA3 0.481 4.436 3.960 -0.008 0.000 0.318 482 G C -1.403 173.126 174.900 -0.618 0.000 1.250 482 G CA -0.483 44.040 45.100 -0.962 0.000 1.028 482 G HN 0.479 nan 8.290 nan 0.000 0.501 483 F N 2.501 122.208 119.950 -0.404 0.000 2.334 483 F HA 0.408 4.930 4.527 -0.008 0.000 0.367 483 F C -0.175 175.445 175.800 -0.300 0.000 1.115 483 F CA -0.829 57.053 58.000 -0.195 0.000 1.116 483 F CB 1.101 40.035 39.000 -0.109 0.000 1.230 483 F HN 0.333 nan 8.300 nan 0.000 0.484 484 Y N 1.031 121.397 120.300 0.110 0.000 2.457 484 Y HA 0.220 4.765 4.550 -0.008 0.000 0.333 484 Y C 1.393 177.332 175.900 0.066 0.000 1.119 484 Y CA -0.618 57.517 58.100 0.058 0.000 1.143 484 Y CB 1.751 40.223 38.460 0.020 0.000 1.230 484 Y HN 0.421 nan 8.280 nan 0.000 0.469 485 T N 0.011 114.689 114.554 0.207 0.000 2.985 485 T HA -0.047 4.298 4.350 -0.008 0.000 0.266 485 T C 0.549 175.316 174.700 0.111 0.000 1.076 485 T CA 1.356 63.527 62.100 0.119 0.000 1.135 485 T CB -0.150 68.766 68.868 0.079 0.000 0.890 485 T HN 0.606 nan 8.240 nan 0.000 0.480 486 T N 3.209 117.840 114.554 0.129 0.000 3.326 486 T HA 0.378 4.723 4.350 -0.008 0.000 0.274 486 T C -0.016 174.729 174.700 0.075 0.000 1.608 486 T CA -0.583 61.566 62.100 0.082 0.000 1.433 486 T CB 0.031 68.931 68.868 0.054 0.000 1.034 486 T HN 0.410 nan 8.240 nan 0.000 0.694 487 T N -1.691 112.931 114.554 0.114 0.000 2.865 487 T HA 0.767 5.113 4.350 -0.008 0.000 0.294 487 T C 0.572 175.379 174.700 0.179 0.000 1.119 487 T CA -0.954 61.230 62.100 0.141 0.000 1.007 487 T CB 1.531 70.505 68.868 0.177 0.000 1.225 487 T HN 0.242 nan 8.240 nan 0.000 0.515 488 G N -0.132 108.813 108.800 0.241 0.000 2.636 488 G HA2 0.421 4.376 3.960 -0.008 0.000 0.246 488 G HA3 0.421 4.376 3.960 -0.008 0.000 0.246 488 G C 0.863 175.860 174.900 0.162 0.000 1.216 488 G CA -0.708 44.501 45.100 0.180 0.000 0.854 488 G HN 0.804 nan 8.290 nan 0.000 0.572 489 I N 1.238 121.862 120.570 0.091 0.000 2.315 489 I HA -0.171 3.994 4.170 -0.008 0.000 0.251 489 I C 2.829 178.989 176.117 0.072 0.000 1.125 489 I CA 1.806 63.170 61.300 0.106 0.000 1.392 489 I CB -0.057 37.997 38.000 0.091 0.000 1.065 489 I HN 0.612 nan 8.210 nan 0.000 0.424 490 G N -0.932 107.812 108.800 -0.093 0.000 2.471 490 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.219 490 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.219 490 G C 1.243 175.990 174.900 -0.256 0.000 1.125 490 G CA 0.499 45.440 45.100 -0.265 0.000 0.775 490 G HN 0.461 nan 8.290 nan 0.000 0.548 491 Y N 0.001 120.362 120.300 0.102 0.000 2.458 491 Y HA 0.292 4.837 4.550 -0.008 0.000 0.256 491 Y C 1.597 177.646 175.900 0.248 0.000 1.159 491 Y CA -0.547 57.642 58.100 0.148 0.000 1.261 491 Y CB 0.440 38.974 38.460 0.124 0.000 1.119 491 Y HN 0.140 nan 8.280 nan 0.000 0.524 492 Q N 2.358 122.341 119.800 0.306 0.000 2.312 492 Q HA 0.194 4.529 4.340 -0.008 0.000 0.236 492 Q C -2.446 173.521 176.000 -0.054 0.000 0.965 492 Q CA -2.202 53.692 55.803 0.152 0.000 0.894 492 Q CB 0.529 29.305 28.738 0.063 0.000 1.225 492 Q HN -0.032 nan 8.270 nan 0.000 0.478 493 P HA 0.079 nan 4.420 nan 0.000 0.280 493 P C -1.547 175.328 177.300 -0.708 0.000 1.244 493 P CA 0.078 62.489 63.100 -1.148 0.000 0.784 493 P CB 0.435 31.126 31.700 -1.682 0.000 0.913 494 Y N 1.522 121.450 120.300 -0.620 0.000 2.350 494 Y HA 0.392 4.937 4.550 -0.009 0.000 0.338 494 Y C 1.180 176.663 175.900 -0.696 0.000 0.961 494 Y CA -0.615 57.158 58.100 -0.545 0.000 1.100 494 Y CB 1.968 40.229 38.460 -0.332 0.000 1.179 494 Y HN 0.164 nan 8.280 nan 0.000 0.454 495 R N 2.001 121.905 120.500 -0.994 0.000 2.441 495 R HA 0.626 4.962 4.340 -0.008 0.000 0.284 495 R C -1.155 174.557 176.300 -0.980 0.000 1.070 495 R CA -0.589 54.775 56.100 -1.227 0.000 1.047 495 R CB 0.961 29.977 30.300 -2.140 0.000 1.016 495 R HN 0.363 nan 8.270 nan 0.000 0.477 496 V N 3.216 122.769 119.914 -0.601 0.000 2.656 496 V HA 0.396 4.511 4.120 -0.008 0.000 0.307 496 V C -0.609 175.237 176.094 -0.412 0.000 1.051 496 V CA -0.800 61.197 62.300 -0.506 0.000 0.893 496 V CB 2.254 33.598 31.823 -0.799 0.000 0.999 496 V HN 0.427 nan 8.190 nan 0.000 0.426 497 V N 4.842 124.658 119.914 -0.164 0.000 2.525 497 V HA 0.460 4.575 4.120 -0.008 0.000 0.299 497 V C -0.499 175.491 176.094 -0.173 0.000 1.034 497 V CA -0.571 61.639 62.300 -0.151 0.000 0.863 497 V CB 2.127 33.930 31.823 -0.034 0.000 0.999 497 V HN 0.613 nan 8.190 nan 0.000 0.423 498 V N 6.639 126.456 119.914 -0.162 0.000 2.370 498 V HA 0.467 4.582 4.120 -0.008 0.000 0.283 498 V C -0.159 175.983 176.094 0.079 0.000 1.023 498 V CA -0.452 61.842 62.300 -0.010 0.000 0.857 498 V CB 1.518 33.373 31.823 0.053 0.000 0.985 498 V HN 0.636 nan 8.190 nan 0.000 0.443 499 L N 4.298 125.568 121.223 0.077 0.000 2.265 499 L HA 0.476 4.811 4.340 -0.008 0.000 0.289 499 L C 0.306 177.234 176.870 0.098 0.000 1.033 499 L CA -0.020 54.873 54.840 0.088 0.000 0.814 499 L CB 1.442 43.484 42.059 -0.028 0.000 1.203 499 L HN 0.552 nan 8.230 nan 0.000 0.423 500 S N 3.295 119.113 115.700 0.196 0.000 2.475 500 S HA 0.495 4.960 4.470 -0.008 0.000 0.281 500 S C -0.226 174.457 174.600 0.138 0.000 1.198 500 S CA -0.502 57.783 58.200 0.141 0.000 1.063 500 S CB 0.402 63.776 63.200 0.291 0.000 0.972 500 S HN 0.248 nan 8.310 nan 0.000 0.486 501 F N 2.636 122.636 119.950 0.083 0.000 2.456 501 F HA 0.363 4.887 4.527 -0.005 0.000 0.358 501 F C 1.211 177.037 175.800 0.043 0.000 1.095 501 F CA -0.105 57.935 58.000 0.066 0.000 1.216 501 F CB 0.623 39.643 39.000 0.033 0.000 1.125 501 F HN 0.425 nan 8.300 nan 0.000 0.549 502 E N 0.000 120.328 120.200 0.213 0.000 2.725 502 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 502 E CA 0.000 56.444 56.400 0.073 0.000 0.976 502 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440