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 3pam_1_A DATA FIRST_RESID 319 DATA SEQUENCE DIXGFVFNTR RTLFKDKRVR QALSILFDFE WVNHHLFNNI YTRTEGYWDG DATA SEQUENCE SILSSIGKPA SEEEKALLAP YPDAVLPEVX DGSWRISKTD GSGXDRLNAQ DATA SEQUENCE KAWKLLQEAG FTKKNNRLIA PNGLPFQFEI XTQSLEEEKV ALAFQSNLSR DATA SEQUENCE LGIHAEIRTV DDSQYQNRLG XFNYDXIIGK LKNSLSPGNE QINRWSSASR DATA SEQUENCE NLKGSFNFSG ASDPAIDAXI TAILDAHSQV DFIAAVRALD RILISGSYYI DATA SEQUENCE PLYHLS 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 319 D HA 0.000 nan 4.640 nan 0.000 0.175 319 D C 0.000 176.228 176.300 -0.120 0.000 2.045 319 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 319 D CB 0.000 40.769 40.800 -0.053 0.000 0.688 323 F N 0.338 120.020 119.950 -0.446 0.000 2.456 323 F HA 0.471 4.998 4.527 0.001 0.000 0.358 323 F C 0.832 176.220 175.800 -0.686 0.000 1.095 323 F CA -0.155 57.513 58.000 -0.554 0.000 1.216 323 F CB 1.672 40.285 39.000 -0.645 0.000 1.125 323 F HN 0.132 nan 8.300 nan 0.000 0.549 324 V N 5.384 125.003 119.914 -0.492 0.000 2.370 324 V HA 0.246 4.367 4.120 0.001 0.000 0.283 324 V C -0.328 175.553 176.094 -0.354 0.000 1.023 324 V CA -0.966 61.004 62.300 -0.550 0.000 0.857 324 V CB 0.860 32.359 31.823 -0.540 0.000 0.985 324 V HN 0.377 nan 8.190 nan 0.000 0.443 325 F N 3.399 123.247 119.950 -0.170 0.000 2.471 325 F HA 0.242 4.769 4.527 0.001 0.000 0.365 325 F C 1.044 176.845 175.800 0.001 0.000 1.095 325 F CA -0.224 57.590 58.000 -0.311 0.000 1.174 325 F CB 0.281 39.081 39.000 -0.333 0.000 1.105 325 F HN 0.462 nan 8.300 nan 0.000 0.535 326 N N 2.481 121.351 118.700 0.284 0.000 2.434 326 N HA -0.025 4.715 4.740 0.001 0.000 0.273 326 N C 1.032 176.745 175.510 0.338 0.000 1.210 326 N CA 0.368 53.592 53.050 0.289 0.000 0.992 326 N CB 0.451 39.028 38.487 0.148 0.000 1.355 326 N HN 0.575 nan 8.380 nan 0.000 0.495 327 T N 2.561 117.280 114.554 0.275 0.000 3.098 327 T HA -0.006 4.345 4.350 0.001 0.000 0.266 327 T C 1.631 176.418 174.700 0.145 0.000 1.145 327 T CA 0.879 63.130 62.100 0.252 0.000 1.092 327 T CB 0.058 69.094 68.868 0.279 0.000 0.908 327 T HN 0.488 nan 8.240 nan 0.000 0.526 328 R N 0.467 121.014 120.500 0.078 0.000 2.148 328 R HA 0.097 4.438 4.340 0.001 0.000 0.223 328 R C 0.747 177.063 176.300 0.026 0.000 1.088 328 R CA 0.655 56.767 56.100 0.020 0.000 0.985 328 R CB 0.164 30.442 30.300 -0.036 0.000 0.880 328 R HN 0.189 nan 8.270 nan 0.000 0.451 329 R N 0.635 121.169 120.500 0.056 0.000 2.410 329 R HA 0.057 4.398 4.340 0.001 0.000 0.288 329 R C 1.240 177.504 176.300 -0.060 0.000 1.051 329 R CA 0.272 56.370 56.100 -0.004 0.000 1.021 329 R CB 0.965 31.261 30.300 -0.006 0.000 1.032 329 R HN 0.185 nan 8.270 nan 0.000 0.481 330 T N -0.363 114.131 114.554 -0.101 0.000 2.759 330 T HA -0.155 4.196 4.350 0.001 0.000 0.269 330 T C 1.987 176.570 174.700 -0.194 0.000 1.042 330 T CA 1.034 63.065 62.100 -0.115 0.000 1.140 330 T CB -0.190 68.615 68.868 -0.105 0.000 0.864 330 T HN 0.485 nan 8.240 nan 0.000 0.455 331 L N -0.650 120.342 121.223 -0.386 0.000 2.189 331 L HA -0.001 4.340 4.340 0.001 0.000 0.214 331 L C 1.338 177.886 176.870 -0.537 0.000 1.097 331 L CA 1.190 55.634 54.840 -0.659 0.000 0.764 331 L CB -0.435 40.983 42.059 -1.069 0.000 0.900 331 L HN 0.279 nan 8.230 nan 0.000 0.436 332 F N -1.274 118.627 119.950 -0.082 0.000 2.698 332 F HA 0.194 4.721 4.527 0.001 0.000 0.304 332 F C 1.952 177.703 175.800 -0.080 0.000 1.108 332 F CA -0.140 57.805 58.000 -0.092 0.000 1.263 332 F CB -1.045 37.954 39.000 -0.001 0.000 1.013 332 F HN -0.178 nan 8.300 nan 0.000 0.532 333 K N -0.279 120.165 120.400 0.074 0.000 2.211 333 K HA -0.103 4.218 4.320 0.001 0.000 0.203 333 K C 0.665 177.282 176.600 0.029 0.000 1.050 333 K CA 1.475 57.794 56.287 0.053 0.000 0.945 333 K CB -0.396 32.119 32.500 0.024 0.000 0.732 333 K HN 0.291 nan 8.250 nan 0.000 0.451 334 D N -0.622 119.791 120.400 0.020 0.000 2.233 334 D HA 0.342 4.983 4.640 0.001 0.000 0.240 334 D C 1.210 177.477 176.300 -0.055 0.000 1.074 334 D CA 0.445 54.450 54.000 0.009 0.000 0.838 334 D CB 1.786 42.628 40.800 0.071 0.000 1.124 334 D HN 0.198 nan 8.370 nan 0.000 0.475 335 K N 3.674 124.028 120.400 -0.076 0.000 2.147 335 K HA -0.173 4.148 4.320 0.001 0.000 0.205 335 K C 1.967 178.502 176.600 -0.108 0.000 1.049 335 K CA 1.318 57.521 56.287 -0.140 0.000 0.936 335 K CB -0.383 32.043 32.500 -0.124 0.000 0.722 335 K HN 0.457 nan 8.250 nan 0.000 0.446 336 R N -0.101 120.371 120.500 -0.047 0.000 2.092 336 R HA 0.017 4.358 4.340 0.001 0.000 0.231 336 R C 2.394 178.677 176.300 -0.028 0.000 1.119 336 R CA 1.184 57.273 56.100 -0.018 0.000 0.970 336 R CB -0.577 29.732 30.300 0.014 0.000 0.864 336 R HN 0.267 nan 8.270 nan 0.000 0.440 337 V N 1.027 120.913 119.914 -0.046 0.000 2.261 337 V HA -0.246 3.874 4.120 0.001 0.000 0.246 337 V C 2.199 178.231 176.094 -0.104 0.000 1.047 337 V CA 1.838 64.100 62.300 -0.063 0.000 1.015 337 V CB -0.438 31.360 31.823 -0.041 0.000 0.642 337 V HN 0.280 nan 8.190 nan 0.000 0.446 338 R N -0.350 119.955 120.500 -0.325 0.000 2.096 338 R HA -0.214 4.127 4.340 0.001 0.000 0.235 338 R C 2.399 178.590 176.300 -0.182 0.000 1.127 338 R CA 1.630 57.275 56.100 -0.758 0.000 0.968 338 R CB -0.390 29.215 30.300 -1.158 0.000 0.861 338 R HN 0.577 nan 8.270 nan 0.000 0.440 339 Q N 0.439 120.189 119.800 -0.084 0.000 2.084 339 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 339 Q C 2.128 178.195 176.000 0.112 0.000 0.978 339 Q CA 1.626 57.459 55.803 0.051 0.000 0.844 339 Q CB -0.048 28.713 28.738 0.039 0.000 0.898 339 Q HN 0.387 nan 8.270 nan 0.000 0.426 340 A N 0.820 123.688 122.820 0.080 0.000 1.877 340 A HA -0.171 4.150 4.320 0.001 0.000 0.216 340 A C 2.031 179.720 177.584 0.176 0.000 1.186 340 A CA 1.144 53.249 52.037 0.112 0.000 0.620 340 A CB -0.734 18.309 19.000 0.071 0.000 0.822 340 A HN 0.412 nan 8.150 nan 0.000 0.443 341 L N -0.685 120.670 121.223 0.219 0.000 2.093 341 L HA -0.139 4.201 4.340 0.001 0.000 0.208 341 L C 2.875 180.018 176.870 0.455 0.000 1.085 341 L CA 1.610 56.671 54.840 0.367 0.000 0.755 341 L CB -0.805 41.557 42.059 0.504 0.000 0.904 341 L HN 0.528 nan 8.230 nan 0.000 0.435 342 S N 0.518 116.456 115.700 0.397 0.000 2.359 342 S HA -0.178 4.292 4.470 0.001 0.000 0.224 342 S C 1.962 176.740 174.600 0.296 0.000 1.035 342 S CA 1.301 59.699 58.200 0.329 0.000 1.018 342 S CB -0.155 63.239 63.200 0.324 0.000 0.876 342 S HN 0.299 nan 8.310 nan 0.000 0.448 343 I N 1.040 121.760 120.570 0.250 0.000 2.286 343 I HA -0.165 4.006 4.170 0.001 0.000 0.248 343 I C 2.130 178.374 176.117 0.212 0.000 1.115 343 I CA 0.995 62.415 61.300 0.200 0.000 1.392 343 I CB -0.375 37.719 38.000 0.157 0.000 1.065 343 I HN 0.282 nan 8.210 nan 0.000 0.418 344 L N -0.165 121.214 121.223 0.260 0.000 2.265 344 L HA -0.140 4.201 4.340 0.001 0.000 0.215 344 L C 0.942 178.026 176.870 0.357 0.000 1.117 344 L CA 0.383 55.383 54.840 0.267 0.000 0.782 344 L CB -0.298 41.921 42.059 0.266 0.000 0.914 344 L HN 0.147 nan 8.230 nan 0.000 0.441 345 F N 1.062 121.151 119.950 0.233 0.000 2.427 345 F HA 0.143 4.670 4.527 0.001 0.000 0.352 345 F C 0.332 176.224 175.800 0.153 0.000 1.100 345 F CA -1.169 56.909 58.000 0.129 0.000 1.191 345 F CB 0.384 39.197 39.000 -0.311 0.000 1.128 345 F HN -0.169 nan 8.300 nan 0.000 0.533 346 D N 6.518 126.564 120.400 -0.591 0.000 2.485 346 D HA 0.026 4.666 4.640 0.001 0.000 0.229 346 D C 0.621 176.512 176.300 -0.683 0.000 1.101 346 D CA -0.338 53.406 54.000 -0.427 0.000 0.906 346 D CB -0.050 40.664 40.800 -0.143 0.000 1.019 346 D HN 0.507 nan 8.370 nan 0.000 0.516 347 F N 4.122 123.635 119.950 -0.728 0.000 2.186 347 F HA -0.138 4.390 4.527 0.001 0.000 0.299 347 F C 1.892 177.656 175.800 -0.060 0.000 1.090 347 F CA 1.328 59.111 58.000 -0.362 0.000 1.307 347 F CB 0.252 39.249 39.000 -0.004 0.000 1.019 347 F HN 0.315 nan 8.300 nan 0.000 0.489 348 E N -0.417 119.599 120.200 -0.306 0.000 2.110 348 E HA -0.301 4.050 4.350 0.001 0.000 0.193 348 E C 2.190 178.667 176.600 -0.206 0.000 0.988 348 E CA 1.452 57.649 56.400 -0.339 0.000 0.804 348 E CB -1.818 27.808 29.700 -0.124 0.000 0.745 348 E HN 0.691 nan 8.360 nan 0.000 0.458 349 W N 2.149 123.334 121.300 -0.191 0.000 2.333 349 W HA -0.214 4.447 4.660 0.001 0.000 0.316 349 W C 2.307 178.801 176.519 -0.042 0.000 1.215 349 W CA 2.195 59.537 57.345 -0.005 0.000 1.278 349 W CB -0.307 29.144 29.460 -0.015 0.000 1.154 349 W HN -0.110 nan 8.180 nan 0.000 0.486 350 V N 1.111 121.164 119.914 0.231 0.000 2.287 350 V HA -0.376 3.745 4.120 0.001 0.000 0.248 350 V C 2.199 178.138 176.094 -0.259 0.000 1.053 350 V CA 2.405 64.762 62.300 0.096 0.000 1.027 350 V CB -1.155 30.841 31.823 0.288 0.000 0.646 350 V HN 0.297 nan 8.190 nan 0.000 0.447 351 N N -0.344 118.122 118.700 -0.391 0.000 2.166 351 N HA -0.156 4.585 4.740 0.001 0.000 0.186 351 N C 1.806 177.151 175.510 -0.276 0.000 1.019 351 N CA 2.034 54.885 53.050 -0.332 0.000 0.856 351 N CB -0.337 37.671 38.487 -0.798 0.000 0.993 351 N HN 0.759 nan 8.380 nan 0.000 0.426 352 H N -1.997 116.820 119.070 -0.422 0.000 2.465 352 H HA 0.135 4.691 4.556 0.001 0.000 0.289 352 H C 1.698 176.631 175.328 -0.658 0.000 1.022 352 H CA 1.267 57.008 56.048 -0.511 0.000 1.340 352 H CB -0.606 28.793 29.762 -0.606 0.000 1.437 352 H HN 0.368 nan 8.280 nan 0.000 0.539 353 H N -1.061 117.624 119.070 -0.642 0.000 2.520 353 H HA 0.244 4.801 4.556 0.001 0.000 0.279 353 H C 2.331 177.319 175.328 -0.568 0.000 0.990 353 H CA 1.425 57.008 56.048 -0.775 0.000 1.288 353 H CB 0.372 29.176 29.762 -1.596 0.000 1.446 353 H HN 0.575 nan 8.280 nan 0.000 0.538 354 L N -0.762 120.167 121.223 -0.490 0.000 2.609 354 L HA 0.309 4.649 4.340 0.001 0.000 0.230 354 L C 0.538 177.053 176.870 -0.591 0.000 1.064 354 L CA 0.475 54.975 54.840 -0.567 0.000 0.873 354 L CB -0.309 41.306 42.059 -0.741 0.000 1.139 354 L HN -0.091 nan 8.230 nan 0.000 0.490 355 F N -0.851 119.047 119.950 -0.087 0.000 2.631 355 F HA 0.619 5.147 4.527 0.001 0.000 0.350 355 F C 1.078 176.788 175.800 -0.151 0.000 1.080 355 F CA -0.968 56.987 58.000 -0.076 0.000 1.026 355 F CB 0.533 39.538 39.000 0.008 0.000 1.347 355 F HN -0.041 nan 8.300 nan 0.000 0.501 356 N N -0.134 118.598 118.700 0.053 0.000 2.451 356 N HA 0.160 4.901 4.740 0.001 0.000 0.264 356 N C -0.023 175.435 175.510 -0.086 0.000 1.167 356 N CA 0.012 53.025 53.050 -0.062 0.000 0.898 356 N CB -1.121 37.325 38.487 -0.068 0.000 1.176 356 N HN 0.595 nan 8.380 nan 0.000 0.507 357 N N -0.410 118.248 118.700 -0.070 0.000 2.714 357 N HA -0.187 4.553 4.740 0.001 0.000 0.250 357 N C 0.950 176.402 175.510 -0.096 0.000 1.117 357 N CA 1.191 54.191 53.050 -0.083 0.000 0.719 357 N CB -1.601 36.821 38.487 -0.109 0.000 1.081 357 N HN 0.923 nan 8.380 nan 0.000 0.557 358 I N -4.274 116.198 120.570 -0.163 0.000 3.291 358 I HA -0.008 4.163 4.170 0.001 0.000 0.279 358 I C 0.205 176.057 176.117 -0.442 0.000 1.294 358 I CA 0.656 61.761 61.300 -0.324 0.000 1.428 358 I CB -0.084 37.640 38.000 -0.459 0.000 1.070 358 I HN -0.057 nan 8.210 nan 0.000 0.478 359 Y N 0.513 120.725 120.300 -0.147 0.000 2.534 359 Y HA 0.612 5.163 4.550 0.001 0.000 0.329 359 Y C 0.383 176.291 175.900 0.014 0.000 1.154 359 Y CA -1.156 56.855 58.100 -0.148 0.000 1.192 359 Y CB 1.663 39.876 38.460 -0.411 0.000 1.275 359 Y HN -0.180 nan 8.280 nan 0.000 0.491 360 T N 1.910 116.565 114.554 0.167 0.000 2.848 360 T HA 0.416 4.767 4.350 0.001 0.000 0.285 360 T C -0.954 173.693 174.700 -0.087 0.000 0.995 360 T CA -0.835 61.262 62.100 -0.004 0.000 0.970 360 T CB 0.477 69.173 68.868 -0.287 0.000 0.976 360 T HN 0.593 nan 8.240 nan 0.000 0.441 361 R N 3.228 123.661 120.500 -0.112 0.000 2.522 361 R HA 0.282 4.622 4.340 0.001 0.000 0.284 361 R C -0.110 176.189 176.300 -0.001 0.000 1.032 361 R CA 0.399 56.255 56.100 -0.406 0.000 1.049 361 R CB -0.111 29.910 30.300 -0.466 0.000 0.956 361 R HN 0.603 nan 8.270 nan 0.000 0.422 362 T N 4.417 118.981 114.554 0.016 0.000 2.869 362 T HA 0.132 4.483 4.350 0.001 0.000 0.295 362 T C 0.568 175.246 174.700 -0.036 0.000 0.987 362 T CA -0.410 61.712 62.100 0.036 0.000 1.109 362 T CB 1.203 70.026 68.868 -0.076 0.000 0.932 362 T HN 0.651 nan 8.240 nan 0.000 0.518 363 E N 1.316 121.512 120.200 -0.006 0.000 2.419 363 E HA 0.218 4.569 4.350 0.001 0.000 0.197 363 E C 1.288 177.938 176.600 0.083 0.000 0.920 363 E CA -0.070 56.397 56.400 0.111 0.000 1.085 363 E CB 0.502 30.323 29.700 0.201 0.000 1.084 363 E HN 0.717 nan 8.360 nan 0.000 0.490 364 G N -0.801 107.982 108.800 -0.029 0.000 3.135 364 G HA2 0.235 4.196 3.960 0.001 0.000 0.159 364 G HA3 0.235 4.196 3.960 0.001 0.000 0.159 364 G C -0.268 174.367 174.900 -0.442 0.000 1.244 364 G CA -0.251 44.768 45.100 -0.134 0.000 0.965 364 G HN 0.095 nan 8.290 nan 0.000 0.599 365 Y N -2.128 118.079 120.300 -0.154 0.000 2.430 365 Y HA 0.327 4.878 4.550 0.001 0.000 0.248 365 Y C 0.523 176.029 175.900 -0.657 0.000 1.108 365 Y CA -0.321 57.498 58.100 -0.467 0.000 1.264 365 Y CB 1.058 39.121 38.460 -0.660 0.000 1.172 365 Y HN 0.351 nan 8.280 nan 0.000 0.520 366 W N 1.713 123.035 121.300 0.037 0.000 1.259 366 W HA 0.233 4.893 4.660 0.001 0.000 0.299 366 W C -1.115 175.393 176.519 -0.019 0.000 0.843 366 W CA -1.087 56.262 57.345 0.007 0.000 2.171 366 W CB 0.281 29.749 29.460 0.014 0.000 1.945 366 W HN -0.073 nan 8.180 nan 0.000 0.493 367 D N 0.428 120.850 120.400 0.037 0.000 2.487 367 D HA 0.241 4.881 4.640 0.001 0.000 0.243 367 D C 1.355 177.660 176.300 0.007 0.000 1.154 367 D CA 1.538 55.535 54.000 -0.005 0.000 0.876 367 D CB 0.738 41.456 40.800 -0.137 0.000 1.161 367 D HN 0.429 nan 8.370 nan 0.000 0.478 368 G N 1.385 110.217 108.800 0.053 0.000 2.225 368 G HA2 -0.170 3.790 3.960 0.001 0.000 0.264 368 G HA3 -0.170 3.790 3.960 0.001 0.000 0.264 368 G C 0.236 175.180 174.900 0.073 0.000 1.060 368 G CA 0.539 45.675 45.100 0.060 0.000 0.833 368 G HN 0.759 nan 8.290 nan 0.000 0.498 369 S N -1.325 114.432 115.700 0.095 0.000 2.595 369 S HA 0.684 5.154 4.470 0.001 0.000 0.281 369 S C 1.197 175.848 174.600 0.086 0.000 1.117 369 S CA -0.384 57.879 58.200 0.105 0.000 0.873 369 S CB 1.462 64.760 63.200 0.164 0.000 1.108 369 S HN 0.474 nan 8.310 nan 0.000 0.477 370 I N 2.116 122.727 120.570 0.069 0.000 2.700 370 I HA -0.036 4.135 4.170 0.001 0.000 0.261 370 I C 1.266 177.402 176.117 0.030 0.000 1.219 370 I CA 1.167 62.496 61.300 0.049 0.000 1.463 370 I CB -0.557 37.469 38.000 0.044 0.000 1.092 370 I HN 0.684 nan 8.210 nan 0.000 0.452 371 L N -0.602 120.639 121.223 0.030 0.000 2.492 371 L HA 0.021 4.361 4.340 0.001 0.000 0.223 371 L C 1.387 178.259 176.870 0.004 0.000 1.132 371 L CA -0.041 54.759 54.840 -0.067 0.000 0.850 371 L CB -0.458 41.469 42.059 -0.218 0.000 0.966 371 L HN 0.039 nan 8.230 nan 0.000 0.454 372 S N -0.053 115.715 115.700 0.113 0.000 2.576 372 S HA 0.068 4.539 4.470 0.001 0.000 0.276 372 S C 1.257 175.909 174.600 0.086 0.000 1.339 372 S CA -0.008 58.284 58.200 0.154 0.000 1.039 372 S CB 0.993 64.280 63.200 0.144 0.000 0.902 372 S HN 0.358 nan 8.310 nan 0.000 0.516 373 S N 3.893 119.647 115.700 0.091 0.000 2.540 373 S HA 0.162 4.632 4.470 0.001 0.000 0.218 373 S C 1.516 176.167 174.600 0.085 0.000 0.977 373 S CA -0.202 58.030 58.200 0.053 0.000 0.918 373 S CB -0.404 62.806 63.200 0.016 0.000 0.806 373 S HN 0.705 nan 8.310 nan 0.000 0.496 374 I N 2.163 122.807 120.570 0.124 0.000 2.163 374 I HA -0.055 4.115 4.170 0.001 0.000 0.243 374 I C 2.331 178.548 176.117 0.166 0.000 1.085 374 I CA 1.688 63.099 61.300 0.185 0.000 1.347 374 I CB -0.296 37.832 38.000 0.214 0.000 1.044 374 I HN 0.553 nan 8.210 nan 0.000 0.408 375 G N 0.990 109.860 108.800 0.117 0.000 3.605 375 G HA2 0.264 4.224 3.960 0.001 0.000 0.277 375 G HA3 0.264 4.224 3.960 0.001 0.000 0.277 375 G C -0.066 174.879 174.900 0.074 0.000 1.093 375 G CA -0.254 44.904 45.100 0.096 0.000 0.821 375 G HN 0.302 nan 8.290 nan 0.000 0.532 376 K N -0.022 120.420 120.400 0.069 0.000 2.508 376 K HA 0.595 4.915 4.320 0.001 0.000 0.260 376 K C -3.384 173.242 176.600 0.043 0.000 0.949 376 K CA -2.124 54.192 56.287 0.049 0.000 0.834 376 K CB 2.428 34.951 32.500 0.038 0.000 1.365 376 K HN -0.217 nan 8.250 nan 0.000 0.437 377 P HA 0.136 nan 4.420 nan 0.000 0.281 377 P C -0.904 176.405 177.300 0.014 0.000 1.249 377 P CA -0.598 62.518 63.100 0.027 0.000 0.810 377 P CB 0.882 32.598 31.700 0.025 0.000 1.008 378 A N 2.295 125.120 122.820 0.007 0.000 2.520 378 A HA 0.354 4.675 4.320 0.001 0.000 0.245 378 A C 0.802 178.384 177.584 -0.004 0.000 1.072 378 A CA 0.104 52.138 52.037 -0.005 0.000 0.761 378 A CB -0.751 18.243 19.000 -0.010 0.000 1.004 378 A HN 0.619 nan 8.150 nan 0.000 0.499 379 S N 1.825 117.519 115.700 -0.010 0.000 2.589 379 S HA 0.439 4.910 4.470 0.001 0.000 0.265 379 S C 1.370 175.965 174.600 -0.009 0.000 1.342 379 S CA 0.340 58.536 58.200 -0.008 0.000 1.005 379 S CB 0.670 63.863 63.200 -0.011 0.000 0.909 379 S HN 1.228 nan 8.310 nan 0.000 0.555 380 E N 0.665 120.862 120.200 -0.006 0.000 2.118 380 E HA -0.081 4.269 4.350 0.001 0.000 0.195 380 E C 2.274 178.869 176.600 -0.009 0.000 0.992 380 E CA 2.135 58.532 56.400 -0.005 0.000 0.804 380 E CB -2.005 27.693 29.700 -0.003 0.000 0.741 380 E HN 1.002 nan 8.360 nan 0.000 0.458 381 E N 1.173 121.366 120.200 -0.012 0.000 2.072 381 E HA -0.226 4.125 4.350 0.001 0.000 0.191 381 E C 1.979 178.566 176.600 -0.022 0.000 0.985 381 E CA 1.296 57.687 56.400 -0.016 0.000 0.801 381 E CB -0.622 29.068 29.700 -0.018 0.000 0.750 381 E HN 0.831 nan 8.360 nan 0.000 0.452 382 E N 0.033 120.216 120.200 -0.028 0.000 2.051 382 E HA -0.152 4.199 4.350 0.001 0.000 0.192 382 E C 2.742 179.330 176.600 -0.019 0.000 0.991 382 E CA 1.700 58.078 56.400 -0.036 0.000 0.799 382 E CB -0.351 29.324 29.700 -0.041 0.000 0.748 382 E HN 0.533 nan 8.360 nan 0.000 0.449 383 K N 1.258 121.650 120.400 -0.012 0.000 2.063 383 K HA -0.059 4.262 4.320 0.001 0.000 0.208 383 K C 2.166 178.765 176.600 -0.002 0.000 1.048 383 K CA 1.582 57.866 56.287 -0.005 0.000 0.928 383 K CB -1.097 31.401 32.500 -0.005 0.000 0.713 383 K HN 0.229 nan 8.250 nan 0.000 0.442 384 A N 0.588 123.405 122.820 -0.005 0.000 1.930 384 A HA 0.108 4.428 4.320 0.001 0.000 0.217 384 A C 2.480 180.068 177.584 0.007 0.000 1.175 384 A CA 1.371 53.406 52.037 -0.004 0.000 0.627 384 A CB -0.269 18.727 19.000 -0.006 0.000 0.815 384 A HN 0.432 nan 8.150 nan 0.000 0.443 385 L N -0.758 120.470 121.223 0.008 0.000 2.083 385 L HA -0.139 4.202 4.340 0.001 0.000 0.209 385 L C 2.289 179.215 176.870 0.094 0.000 1.083 385 L CA 1.049 55.905 54.840 0.026 0.000 0.752 385 L CB -0.325 41.724 42.059 -0.017 0.000 0.899 385 L HN 0.356 nan 8.230 nan 0.000 0.433 386 L N -1.301 119.967 121.223 0.075 0.000 2.446 386 L HA 0.042 4.383 4.340 0.001 0.000 0.219 386 L C 2.733 179.669 176.870 0.110 0.000 1.116 386 L CA 0.332 55.255 54.840 0.139 0.000 0.844 386 L CB -0.583 41.513 42.059 0.061 0.000 0.970 386 L HN 0.180 nan 8.230 nan 0.000 0.457 387 A N 1.571 124.405 122.820 0.023 0.000 1.915 387 A HA -0.203 4.118 4.320 0.001 0.000 0.220 387 A C -0.085 177.421 177.584 -0.130 0.000 1.198 387 A CA 2.071 54.084 52.037 -0.039 0.000 0.647 387 A CB -1.929 17.044 19.000 -0.045 0.000 0.825 387 A HN 0.304 nan 8.150 nan 0.000 0.456 388 P HA -0.045 nan 4.420 nan 0.000 0.231 388 P C -0.630 176.190 177.300 -0.799 0.000 1.158 388 P CA 0.906 63.627 63.100 -0.632 0.000 0.763 388 P CB -0.112 30.998 31.700 -0.984 0.000 0.805 389 Y N -1.521 118.764 120.300 -0.025 0.000 2.748 389 Y HA 0.304 4.855 4.550 0.001 0.000 0.359 389 Y C -1.727 174.158 175.900 -0.025 0.000 1.030 389 Y CA -2.369 55.715 58.100 -0.026 0.000 1.169 389 Y CB 0.694 39.135 38.460 -0.032 0.000 1.127 389 Y HN -0.003 nan 8.280 nan 0.000 0.644 390 P HA -0.036 nan 4.420 nan 0.000 0.222 390 P C 0.536 177.857 177.300 0.034 0.000 1.153 390 P CA 1.230 64.346 63.100 0.027 0.000 0.798 390 P CB 0.610 32.309 31.700 -0.001 0.000 0.796 391 D N -0.794 119.635 120.400 0.047 0.000 2.339 391 D HA 0.135 4.775 4.640 0.001 0.000 0.217 391 D C 1.750 178.066 176.300 0.027 0.000 1.050 391 D CA 0.338 54.358 54.000 0.032 0.000 0.856 391 D CB -0.023 40.796 40.800 0.032 0.000 0.922 391 D HN 0.091 nan 8.370 nan 0.000 0.518 392 A N 0.283 123.128 122.820 0.041 0.000 1.897 392 A HA 0.035 4.355 4.320 0.001 0.000 0.215 392 A C 1.186 178.753 177.584 -0.028 0.000 1.181 392 A CA 0.733 52.776 52.037 0.010 0.000 0.620 392 A CB 0.227 19.235 19.000 0.013 0.000 0.821 392 A HN 0.084 nan 8.150 nan 0.000 0.443 393 V N 0.443 120.344 119.914 -0.023 0.000 2.604 393 V HA 0.371 4.492 4.120 0.001 0.000 0.305 393 V C -0.328 175.745 176.094 -0.035 0.000 1.043 393 V CA -0.688 61.582 62.300 -0.050 0.000 0.888 393 V CB 1.666 33.458 31.823 -0.052 0.000 0.995 393 V HN 0.385 nan 8.190 nan 0.000 0.429 394 L N 6.549 127.741 121.223 -0.052 0.000 2.380 394 L HA 0.247 4.588 4.340 0.001 0.000 0.273 394 L C -0.946 175.928 176.870 0.008 0.000 1.138 394 L CA -1.288 53.544 54.840 -0.013 0.000 0.832 394 L CB 1.001 43.059 42.059 -0.002 0.000 1.124 394 L HN 0.474 nan 8.230 nan 0.000 0.454 395 P HA -0.229 nan 4.420 nan 0.000 0.216 395 P C 0.884 178.222 177.300 0.063 0.000 1.154 395 P CA 1.504 64.627 63.100 0.039 0.000 0.865 395 P CB 0.222 31.946 31.700 0.041 0.000 0.789 396 E N -0.463 119.799 120.200 0.103 0.000 2.153 396 E HA -0.055 4.296 4.350 0.001 0.000 0.194 396 E C 1.174 177.883 176.600 0.183 0.000 0.988 396 E CA 0.461 56.960 56.400 0.164 0.000 0.811 396 E CB -0.885 28.966 29.700 0.251 0.000 0.746 396 E HN 0.107 nan 8.360 nan 0.000 0.466 400 G N 0.430 109.286 108.800 0.093 0.000 2.157 400 G HA2 -0.322 3.638 3.960 0.001 0.000 0.248 400 G HA3 -0.322 3.638 3.960 0.001 0.000 0.248 400 G C 1.148 176.130 174.900 0.136 0.000 0.979 400 G CA 1.260 46.429 45.100 0.115 0.000 0.650 400 G HN 1.020 nan 8.290 nan 0.000 0.529 401 S N -1.093 114.691 115.700 0.141 0.000 2.371 401 S HA -0.010 4.460 4.470 0.001 0.000 0.224 401 S C 1.260 175.959 174.600 0.165 0.000 1.029 401 S CA 1.029 59.304 58.200 0.125 0.000 0.978 401 S CB -0.206 63.056 63.200 0.103 0.000 0.833 401 S HN 1.097 nan 8.310 nan 0.000 0.466 402 W N 3.176 124.495 121.300 0.032 0.000 2.391 402 W HA 0.373 5.033 4.660 0.000 0.000 0.339 402 W C 0.244 176.787 176.519 0.041 0.000 1.252 402 W CA 0.927 58.294 57.345 0.037 0.000 1.304 402 W CB -0.024 29.459 29.460 0.038 0.000 1.179 402 W HN 0.539 nan 8.180 nan 0.000 0.567 403 R N 5.846 125.920 120.500 -0.711 0.000 2.698 403 R HA 0.559 4.900 4.340 0.001 0.000 0.275 403 R C -1.209 174.283 176.300 -1.346 0.000 1.001 403 R CA -0.921 54.709 56.100 -0.784 0.000 0.896 403 R CB 0.996 31.117 30.300 -0.297 0.000 1.218 403 R HN 0.726 nan 8.270 nan 0.000 0.462 404 I N 1.709 121.632 120.570 -1.079 0.000 2.752 404 I HA 0.178 4.349 4.170 0.001 0.000 0.287 404 I C 1.136 177.063 176.117 -0.317 0.000 1.188 404 I CA 0.783 61.703 61.300 -0.633 0.000 1.427 404 I CB 1.296 39.202 38.000 -0.156 0.000 1.365 404 I HN 0.845 nan 8.210 nan 0.000 0.585 405 S N 6.106 121.700 115.700 -0.177 0.000 2.549 405 S HA 0.629 5.099 4.470 0.001 0.000 0.279 405 S C -0.114 174.487 174.600 0.001 0.000 1.321 405 S CA -0.291 57.864 58.200 -0.075 0.000 1.054 405 S CB 0.895 64.088 63.200 -0.012 0.000 0.899 405 S HN 0.883 nan 8.310 nan 0.000 0.497 406 K N 1.347 121.750 120.400 0.005 0.000 2.238 406 K HA 0.800 5.120 4.320 0.001 0.000 0.239 406 K C 0.286 176.905 176.600 0.031 0.000 0.987 406 K CA -0.421 55.892 56.287 0.043 0.000 0.857 406 K CB 0.943 33.469 32.500 0.043 0.000 1.154 406 K HN 1.167 nan 8.250 nan 0.000 0.439 407 T N -3.536 111.038 114.554 0.033 0.000 2.940 407 T HA 0.636 4.987 4.350 0.001 0.000 0.288 407 T C 0.099 174.816 174.700 0.027 0.000 1.045 407 T CA 0.316 62.433 62.100 0.028 0.000 1.018 407 T CB 1.335 70.220 68.868 0.028 0.000 1.151 407 T HN 0.785 nan 8.240 nan 0.000 0.529 408 D N -0.305 120.113 120.400 0.031 0.000 2.518 408 D HA 0.546 5.187 4.640 0.001 0.000 0.230 408 D C 1.319 177.648 176.300 0.048 0.000 1.138 408 D CA -0.034 53.983 54.000 0.028 0.000 0.964 408 D CB -0.791 40.023 40.800 0.023 0.000 1.011 408 D HN 1.317 nan 8.370 nan 0.000 0.517 409 G N 0.504 109.336 108.800 0.053 0.000 2.601 409 G HA2 0.095 4.056 3.960 0.001 0.000 0.306 409 G HA3 0.095 4.056 3.960 0.001 0.000 0.306 409 G C 1.428 176.460 174.900 0.220 0.000 1.172 409 G CA 0.685 45.838 45.100 0.089 0.000 0.966 409 G HN 1.945 nan 8.290 nan 0.000 0.542 410 S N 1.452 117.278 115.700 0.210 0.000 2.575 410 S HA 0.549 5.020 4.470 0.001 0.000 0.295 410 S C 1.215 175.930 174.600 0.192 0.000 1.267 410 S CA 1.242 59.601 58.200 0.266 0.000 1.074 410 S CB -0.201 63.087 63.200 0.147 0.000 0.829 410 S HN 2.134 nan 8.310 nan 0.000 0.497 414 R N 2.349 122.857 120.500 0.014 0.000 2.127 414 R HA 0.245 4.586 4.340 0.001 0.000 0.217 414 R C 2.051 178.372 176.300 0.036 0.000 1.074 414 R CA 1.555 57.665 56.100 0.016 0.000 0.991 414 R CB -0.437 29.871 30.300 0.013 0.000 0.895 414 R HN 0.439 nan 8.270 nan 0.000 0.450 415 L N -0.100 121.145 121.223 0.037 0.000 2.044 415 L HA -0.004 4.336 4.340 0.001 0.000 0.205 415 L C 2.131 179.034 176.870 0.056 0.000 1.075 415 L CA 2.366 57.234 54.840 0.046 0.000 0.747 415 L CB -1.804 40.276 42.059 0.036 0.000 0.903 415 L HN 0.367 nan 8.230 nan 0.000 0.435 416 N N -0.043 118.687 118.700 0.051 0.000 2.025 416 N HA -0.152 4.589 4.740 0.001 0.000 0.194 416 N C 2.027 177.586 175.510 0.081 0.000 1.044 416 N CA 2.263 55.350 53.050 0.061 0.000 0.851 416 N CB -0.393 38.125 38.487 0.052 0.000 1.036 416 N HN 0.607 nan 8.380 nan 0.000 0.422 417 A N -0.451 122.412 122.820 0.071 0.000 1.986 417 A HA -0.219 4.102 4.320 0.001 0.000 0.220 417 A C 2.316 179.983 177.584 0.139 0.000 1.171 417 A CA 2.650 54.736 52.037 0.083 0.000 0.640 417 A CB -1.431 17.589 19.000 0.033 0.000 0.811 417 A HN 0.587 nan 8.150 nan 0.000 0.451 418 Q N 0.224 120.102 119.800 0.130 0.000 2.046 418 Q HA -0.193 4.147 4.340 0.001 0.000 0.200 418 Q C 2.066 178.175 176.000 0.182 0.000 0.975 418 Q CA 1.913 57.824 55.803 0.180 0.000 0.836 418 Q CB -0.835 27.981 28.738 0.130 0.000 0.896 418 Q HN 0.861 nan 8.270 nan 0.000 0.428 419 K N 0.474 120.949 120.400 0.126 0.000 2.063 419 K HA -0.015 4.305 4.320 0.001 0.000 0.208 419 K C 2.514 179.184 176.600 0.117 0.000 1.048 419 K CA 1.234 57.582 56.287 0.103 0.000 0.928 419 K CB -0.364 32.186 32.500 0.083 0.000 0.713 419 K HN 0.447 nan 8.250 nan 0.000 0.442 420 A N 1.920 124.829 122.820 0.147 0.000 1.877 420 A HA -0.186 4.134 4.320 0.001 0.000 0.216 420 A C 1.990 179.700 177.584 0.209 0.000 1.186 420 A CA 1.195 53.326 52.037 0.157 0.000 0.620 420 A CB -1.138 17.958 19.000 0.160 0.000 0.822 420 A HN 0.668 nan 8.150 nan 0.000 0.443 421 W N 1.019 122.340 121.300 0.035 0.000 2.335 421 W HA -0.321 4.341 4.660 0.002 0.000 0.311 421 W C 2.501 179.052 176.519 0.053 0.000 1.213 421 W CA 2.781 60.150 57.345 0.041 0.000 1.274 421 W CB -0.090 29.392 29.460 0.037 0.000 1.148 421 W HN 0.394 nan 8.180 nan 0.000 0.498 422 K N 1.014 121.379 120.400 -0.057 0.000 2.044 422 K HA -0.210 4.111 4.320 0.001 0.000 0.210 422 K C 1.902 178.421 176.600 -0.134 0.000 1.049 422 K CA 1.965 58.147 56.287 -0.175 0.000 0.927 422 K CB -1.305 31.169 32.500 -0.042 0.000 0.713 422 K HN 0.461 nan 8.250 nan 0.000 0.443 423 L N -0.159 121.045 121.223 -0.032 0.000 2.093 423 L HA -0.080 4.261 4.340 0.001 0.000 0.208 423 L C 2.741 179.604 176.870 -0.012 0.000 1.085 423 L CA 0.960 55.795 54.840 -0.007 0.000 0.755 423 L CB -0.240 41.839 42.059 0.032 0.000 0.904 423 L HN 0.305 nan 8.230 nan 0.000 0.435 424 L N -1.142 120.071 121.223 -0.015 0.000 2.093 424 L HA -0.206 4.135 4.340 0.001 0.000 0.208 424 L C 2.615 179.517 176.870 0.053 0.000 1.085 424 L CA 1.129 55.987 54.840 0.031 0.000 0.755 424 L CB -0.447 41.669 42.059 0.096 0.000 0.904 424 L HN 0.262 nan 8.230 nan 0.000 0.435 425 Q N -0.065 119.591 119.800 -0.239 0.000 2.096 425 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 425 Q C 2.108 178.055 176.000 -0.088 0.000 0.982 425 Q CA 1.767 57.408 55.803 -0.269 0.000 0.850 425 Q CB -0.188 28.233 28.738 -0.529 0.000 0.901 425 Q HN 0.554 nan 8.270 nan 0.000 0.422 426 E N 0.552 120.712 120.200 -0.067 0.000 2.118 426 E HA -0.179 4.171 4.350 0.001 0.000 0.195 426 E C 1.660 178.280 176.600 0.033 0.000 0.992 426 E CA 1.110 57.499 56.400 -0.019 0.000 0.804 426 E CB -0.166 29.525 29.700 -0.014 0.000 0.741 426 E HN 0.335 nan 8.360 nan 0.000 0.458 427 A N 0.312 123.198 122.820 0.110 0.000 2.238 427 A HA 0.278 4.599 4.320 0.001 0.000 0.208 427 A C 1.677 179.378 177.584 0.195 0.000 1.177 427 A CA 0.822 52.980 52.037 0.202 0.000 0.804 427 A CB -0.179 19.013 19.000 0.319 0.000 0.823 427 A HN 0.359 nan 8.150 nan 0.000 0.482 428 G N -2.179 106.682 108.800 0.102 0.000 2.159 428 G HA2 -0.212 3.749 3.960 0.001 0.000 0.227 428 G HA3 -0.212 3.749 3.960 0.001 0.000 0.227 428 G C -0.099 174.716 174.900 -0.140 0.000 0.986 428 G CA -0.056 45.007 45.100 -0.062 0.000 0.651 428 G HN 0.286 nan 8.290 nan 0.000 0.523 429 F N 1.970 121.930 119.950 0.017 0.000 2.384 429 F HA 0.655 5.182 4.527 0.001 0.000 0.338 429 F C 1.156 177.029 175.800 0.121 0.000 1.103 429 F CA 0.559 58.617 58.000 0.096 0.000 1.157 429 F CB 1.712 40.827 39.000 0.192 0.000 1.167 429 F HN 0.261 nan 8.300 nan 0.000 0.529 430 T N -0.398 114.354 114.554 0.330 0.000 2.804 430 T HA 0.584 4.934 4.350 0.001 0.000 0.290 430 T C -1.078 173.836 174.700 0.356 0.000 1.099 430 T CA -1.278 61.015 62.100 0.321 0.000 1.011 430 T CB 2.081 71.045 68.868 0.160 0.000 1.291 430 T HN 0.332 nan 8.240 nan 0.000 0.523 431 K N 0.957 121.533 120.400 0.294 0.000 2.292 431 K HA 0.471 4.791 4.320 0.001 0.000 0.257 431 K C -0.998 175.671 176.600 0.115 0.000 0.940 431 K CA -0.779 55.617 56.287 0.183 0.000 0.811 431 K CB 2.385 34.947 32.500 0.103 0.000 1.120 431 K HN 0.551 nan 8.250 nan 0.000 0.428 432 K N 2.451 122.903 120.400 0.088 0.000 2.413 432 K HA 0.178 4.498 4.320 0.001 0.000 0.257 432 K C -0.649 175.972 176.600 0.035 0.000 0.946 432 K CA -0.205 56.115 56.287 0.056 0.000 0.823 432 K CB 0.589 33.119 32.500 0.050 0.000 1.109 432 K HN 0.696 nan 8.250 nan 0.000 0.427 433 N N 3.476 122.189 118.700 0.021 0.000 2.725 433 N HA -0.272 4.468 4.740 0.001 0.000 0.251 433 N C -0.483 175.026 175.510 -0.002 0.000 1.031 433 N CA 0.632 53.685 53.050 0.006 0.000 0.720 433 N CB -0.725 37.765 38.487 0.005 0.000 0.930 433 N HN 0.879 nan 8.380 nan 0.000 0.543 434 N N -3.105 115.590 118.700 -0.008 0.000 2.909 434 N HA -0.210 4.531 4.740 0.001 0.000 0.242 434 N C -0.110 175.390 175.510 -0.017 0.000 0.975 434 N CA 1.880 54.913 53.050 -0.029 0.000 0.921 434 N CB -0.831 37.633 38.487 -0.039 0.000 1.112 434 N HN 0.703 nan 8.380 nan 0.000 0.581 435 R N 0.205 120.716 120.500 0.019 0.000 2.445 435 R HA 0.740 5.081 4.340 0.001 0.000 0.308 435 R C -0.134 176.231 176.300 0.109 0.000 0.961 435 R CA -0.437 55.694 56.100 0.053 0.000 0.862 435 R CB 0.848 31.183 30.300 0.058 0.000 1.144 435 R HN 0.287 nan 8.270 nan 0.000 0.447 436 L N 2.765 124.080 121.223 0.154 0.000 2.453 436 L HA 0.458 4.799 4.340 0.001 0.000 0.272 436 L C -0.326 176.762 176.870 0.363 0.000 1.182 436 L CA 0.009 55.021 54.840 0.286 0.000 0.858 436 L CB 0.589 42.840 42.059 0.320 0.000 1.120 436 L HN 0.658 nan 8.230 nan 0.000 0.474 437 I N 4.638 125.434 120.570 0.376 0.000 2.582 437 I HA 0.445 4.616 4.170 0.001 0.000 0.292 437 I C 0.222 176.432 176.117 0.155 0.000 1.066 437 I CA -0.641 60.804 61.300 0.242 0.000 1.053 437 I CB 1.440 39.515 38.000 0.125 0.000 1.241 437 I HN 0.756 nan 8.210 nan 0.000 0.421 438 A N 8.007 130.790 122.820 -0.061 0.000 2.346 438 A HA 0.474 4.795 4.320 0.001 0.000 0.252 438 A C -1.439 175.837 177.584 -0.513 0.000 1.089 438 A CA -0.936 50.724 52.037 -0.629 0.000 0.797 438 A CB -0.365 18.388 19.000 -0.412 0.000 1.047 438 A HN 0.606 nan 8.150 nan 0.000 0.494 439 P HA -0.165 nan 4.420 nan 0.000 0.220 439 P C 0.382 177.552 177.300 -0.216 0.000 1.144 439 P CA 1.661 64.548 63.100 -0.355 0.000 0.800 439 P CB -0.242 31.259 31.700 -0.333 0.000 0.772 440 N N -1.478 117.095 118.700 -0.213 0.000 2.322 440 N HA 0.148 4.889 4.740 0.001 0.000 0.194 440 N C 1.319 176.771 175.510 -0.096 0.000 1.126 440 N CA 0.525 53.496 53.050 -0.132 0.000 0.845 440 N CB -0.805 37.609 38.487 -0.122 0.000 0.976 440 N HN 0.149 nan 8.380 nan 0.000 0.475 441 G N -1.502 107.239 108.800 -0.098 0.000 2.234 441 G HA2 -0.256 3.704 3.960 0.001 0.000 0.260 441 G HA3 -0.256 3.704 3.960 0.001 0.000 0.260 441 G C 0.387 175.270 174.900 -0.029 0.000 0.987 441 G CA 0.515 45.585 45.100 -0.050 0.000 0.625 441 G HN 0.807 nan 8.290 nan 0.000 0.532 442 L N 0.534 121.729 121.223 -0.046 0.000 2.456 442 L HA 0.759 5.100 4.340 0.001 0.000 0.272 442 L C -1.094 175.793 176.870 0.028 0.000 1.189 442 L CA -0.659 54.171 54.840 -0.018 0.000 0.846 442 L CB -0.508 41.526 42.059 -0.041 0.000 1.111 442 L HN 0.128 nan 8.230 nan 0.000 0.475 443 P HA 0.309 nan 4.420 nan 0.000 0.278 443 P C -0.637 176.799 177.300 0.226 0.000 1.238 443 P CA -0.264 62.924 63.100 0.147 0.000 0.794 443 P CB 0.421 32.194 31.700 0.123 0.000 0.955 444 F N 4.092 124.146 119.950 0.175 0.000 2.600 444 F HA 0.141 4.668 4.527 0.001 0.000 0.345 444 F C 0.522 176.439 175.800 0.195 0.000 1.271 444 F CA 0.138 58.265 58.000 0.211 0.000 1.138 444 F CB -0.693 38.453 39.000 0.244 0.000 1.449 444 F HN 0.222 nan 8.300 nan 0.000 0.645 445 Q N 6.125 126.226 119.800 0.502 0.000 2.305 445 Q HA 0.650 4.990 4.340 0.001 0.000 0.271 445 Q C -1.744 174.482 176.000 0.376 0.000 1.046 445 Q CA -0.830 55.174 55.803 0.334 0.000 0.798 445 Q CB 2.565 31.458 28.738 0.257 0.000 1.286 445 Q HN 0.410 nan 8.270 nan 0.000 0.435 446 F N -1.623 118.410 119.950 0.138 0.000 2.711 446 F HA 0.643 5.170 4.527 0.001 0.000 0.313 446 F C -1.494 174.351 175.800 0.074 0.000 1.141 446 F CA -1.114 56.967 58.000 0.136 0.000 0.941 446 F CB 1.763 40.912 39.000 0.247 0.000 1.349 446 F HN 0.611 nan 8.300 nan 0.000 0.464 447 E N 2.098 122.490 120.200 0.320 0.000 2.183 447 E HA 0.603 4.954 4.350 0.001 0.000 0.271 447 E C -1.122 175.659 176.600 0.303 0.000 0.919 447 E CA -0.663 55.837 56.400 0.167 0.000 0.781 447 E CB 1.708 31.511 29.700 0.170 0.000 1.140 447 E HN 0.686 nan 8.360 nan 0.000 0.402 451 Q N 0.427 120.004 119.800 -0.372 0.000 2.423 451 Q HA 0.402 4.743 4.340 0.001 0.000 0.231 451 Q C 0.878 176.727 176.000 -0.252 0.000 0.894 451 Q CA 0.193 55.694 55.803 -0.503 0.000 0.938 451 Q CB 0.354 28.473 28.738 -1.033 0.000 1.079 451 Q HN 0.830 nan 8.270 nan 0.000 0.552 452 S N -0.615 114.975 115.700 -0.184 0.000 2.599 452 S HA 0.370 4.840 4.470 0.001 0.000 0.294 452 S C 0.493 175.070 174.600 -0.037 0.000 1.094 452 S CA -0.783 57.358 58.200 -0.099 0.000 0.931 452 S CB 1.606 64.749 63.200 -0.096 0.000 1.093 452 S HN 0.075 nan 8.310 nan 0.000 0.488 453 L N 1.619 122.837 121.223 -0.009 0.000 2.129 453 L HA -0.013 4.327 4.340 0.001 0.000 0.212 453 L C 2.628 179.528 176.870 0.049 0.000 1.087 453 L CA 1.943 56.796 54.840 0.021 0.000 0.757 453 L CB -1.368 40.706 42.059 0.025 0.000 0.896 453 L HN 1.006 nan 8.230 nan 0.000 0.434 454 E N -0.582 119.655 120.200 0.062 0.000 2.152 454 E HA -0.189 4.162 4.350 0.001 0.000 0.192 454 E C 1.866 178.539 176.600 0.121 0.000 0.983 454 E CA 0.867 57.341 56.400 0.123 0.000 0.818 454 E CB 0.202 29.994 29.700 0.153 0.000 0.758 454 E HN 0.583 nan 8.360 nan 0.000 0.467 455 E N 0.412 120.641 120.200 0.048 0.000 2.072 455 E HA -0.182 4.168 4.350 0.001 0.000 0.190 455 E C 2.042 178.684 176.600 0.071 0.000 0.982 455 E CA 0.744 57.156 56.400 0.021 0.000 0.803 455 E CB -0.044 29.619 29.700 -0.061 0.000 0.755 455 E HN 0.310 nan 8.360 nan 0.000 0.453 456 E N 1.815 122.051 120.200 0.059 0.000 2.058 456 E HA -0.248 4.103 4.350 0.001 0.000 0.194 456 E C 1.825 178.487 176.600 0.103 0.000 0.997 456 E CA 1.273 57.718 56.400 0.074 0.000 0.801 456 E CB 0.108 29.837 29.700 0.048 0.000 0.746 456 E HN 0.070 nan 8.360 nan 0.000 0.450 457 K N 0.012 120.474 120.400 0.103 0.000 2.044 457 K HA -0.158 4.162 4.320 0.001 0.000 0.210 457 K C 2.198 178.906 176.600 0.181 0.000 1.049 457 K CA 1.682 58.041 56.287 0.119 0.000 0.927 457 K CB -0.109 32.444 32.500 0.089 0.000 0.713 457 K HN 0.067 nan 8.250 nan 0.000 0.443 458 V N 1.077 121.122 119.914 0.217 0.000 2.358 458 V HA -0.223 3.897 4.120 0.001 0.000 0.246 458 V C 2.291 178.639 176.094 0.423 0.000 1.047 458 V CA 1.966 64.463 62.300 0.329 0.000 1.035 458 V CB -0.600 31.402 31.823 0.298 0.000 0.658 458 V HN 0.371 nan 8.190 nan 0.000 0.452 459 A N -0.415 122.618 122.820 0.356 0.000 1.969 459 A HA -0.106 4.214 4.320 0.001 0.000 0.218 459 A C 2.204 179.928 177.584 0.233 0.000 1.169 459 A CA 1.522 53.793 52.037 0.391 0.000 0.635 459 A CB -0.443 18.731 19.000 0.289 0.000 0.810 459 A HN 0.503 nan 8.150 nan 0.000 0.445 460 L N -0.979 120.343 121.223 0.165 0.000 2.109 460 L HA -0.126 4.214 4.340 0.001 0.000 0.207 460 L C 3.063 179.973 176.870 0.067 0.000 1.086 460 L CA 0.865 55.752 54.840 0.079 0.000 0.760 460 L CB -0.439 41.659 42.059 0.065 0.000 0.910 460 L HN 0.428 nan 8.230 nan 0.000 0.437 461 A N -0.227 122.681 122.820 0.147 0.000 1.902 461 A HA -0.260 4.061 4.320 0.001 0.000 0.217 461 A C 2.168 179.872 177.584 0.200 0.000 1.181 461 A CA 1.368 53.456 52.037 0.085 0.000 0.623 461 A CB -0.759 18.391 19.000 0.250 0.000 0.818 461 A HN 0.371 nan 8.150 nan 0.000 0.443 462 F N 0.842 120.898 119.950 0.176 0.000 2.134 462 F HA -0.187 4.340 4.527 0.001 0.000 0.299 462 F C 2.426 178.194 175.800 -0.053 0.000 1.097 462 F CA 1.724 59.794 58.000 0.117 0.000 1.264 462 F CB -0.915 38.007 39.000 -0.131 0.000 1.001 462 F HN 0.495 nan 8.300 nan 0.000 0.479 463 Q N -0.446 119.299 119.800 -0.091 0.000 2.077 463 Q HA -0.267 4.074 4.340 0.001 0.000 0.206 463 Q C 2.469 178.342 176.000 -0.212 0.000 0.989 463 Q CA 2.637 58.286 55.803 -0.257 0.000 0.853 463 Q CB -0.509 28.116 28.738 -0.188 0.000 0.907 463 Q HN 0.419 nan 8.270 nan 0.000 0.418 464 S N 0.311 115.922 115.700 -0.150 0.000 2.356 464 S HA -0.176 4.294 4.470 0.001 0.000 0.223 464 S C 1.598 176.099 174.600 -0.164 0.000 1.032 464 S CA 1.517 59.613 58.200 -0.174 0.000 1.005 464 S CB -0.418 62.635 63.200 -0.247 0.000 0.867 464 S HN 0.530 nan 8.310 nan 0.000 0.449 465 N N 1.684 120.316 118.700 -0.113 0.000 2.104 465 N HA -0.050 4.690 4.740 0.001 0.000 0.190 465 N C 1.739 177.194 175.510 -0.093 0.000 1.024 465 N CA 1.467 54.487 53.050 -0.050 0.000 0.853 465 N CB -0.689 37.888 38.487 0.149 0.000 1.008 465 N HN 0.448 nan 8.380 nan 0.000 0.424 466 L N 0.740 121.841 121.223 -0.203 0.000 2.179 466 L HA -0.023 4.317 4.340 0.001 0.000 0.208 466 L C 2.381 179.126 176.870 -0.209 0.000 1.096 466 L CA 0.755 55.431 54.840 -0.273 0.000 0.779 466 L CB -0.441 41.318 42.059 -0.500 0.000 0.922 466 L HN 0.201 nan 8.230 nan 0.000 0.443 467 S N 0.405 115.994 115.700 -0.184 0.000 2.399 467 S HA -0.241 4.229 4.470 0.001 0.000 0.231 467 S C 2.406 176.936 174.600 -0.117 0.000 1.022 467 S CA 1.197 59.319 58.200 -0.130 0.000 0.983 467 S CB -0.670 62.465 63.200 -0.109 0.000 0.803 467 S HN 0.440 nan 8.310 nan 0.000 0.480 468 R N 0.508 120.936 120.500 -0.121 0.000 2.241 468 R HA 0.319 4.659 4.340 0.001 0.000 0.224 468 R C 1.769 177.989 176.300 -0.133 0.000 1.101 468 R CA 1.453 57.484 56.100 -0.115 0.000 0.995 468 R CB -1.209 29.030 30.300 -0.103 0.000 0.870 468 R HN 0.506 nan 8.270 nan 0.000 0.463 469 L N -0.723 120.419 121.223 -0.135 0.000 3.066 469 L HA 0.449 4.789 4.340 0.001 0.000 0.265 469 L C 1.440 178.230 176.870 -0.134 0.000 1.232 469 L CA 0.781 55.523 54.840 -0.164 0.000 1.031 469 L CB 0.781 42.777 42.059 -0.106 0.000 1.379 469 L HN 0.505 nan 8.230 nan 0.000 0.563 470 G N 0.166 108.900 108.800 -0.110 0.000 2.148 470 G HA2 -0.286 3.675 3.960 0.001 0.000 0.254 470 G HA3 -0.286 3.675 3.960 0.001 0.000 0.254 470 G C 0.334 175.219 174.900 -0.024 0.000 0.981 470 G CA 0.166 45.231 45.100 -0.058 0.000 0.670 470 G HN 0.290 nan 8.290 nan 0.000 0.528 471 I N 0.886 121.399 120.570 -0.095 0.000 2.325 471 I HA 0.359 4.530 4.170 0.001 0.000 0.291 471 I C 0.467 176.504 176.117 -0.132 0.000 1.019 471 I CA -1.000 60.215 61.300 -0.141 0.000 1.302 471 I CB 1.088 38.867 38.000 -0.368 0.000 1.401 471 I HN 0.259 nan 8.210 nan 0.000 0.485 472 H N 6.641 125.615 119.070 -0.160 0.000 2.640 472 H HA 0.644 5.201 4.556 0.001 0.000 0.297 472 H C -0.635 174.448 175.328 -0.408 0.000 1.073 472 H CA -0.602 55.314 56.048 -0.219 0.000 1.305 472 H CB 0.987 30.676 29.762 -0.121 0.000 1.404 472 H HN 0.664 nan 8.280 nan 0.000 0.459 473 A N 5.005 127.210 122.820 -1.025 0.000 2.249 473 A HA 0.257 4.578 4.320 0.001 0.000 0.314 473 A C -0.085 176.882 177.584 -1.028 0.000 1.290 473 A CA -0.786 50.519 52.037 -1.220 0.000 0.893 473 A CB 0.191 18.549 19.000 -1.070 0.000 1.165 473 A HN 0.881 nan 8.150 nan 0.000 0.530 474 E N 3.176 122.897 120.200 -0.799 0.000 2.229 474 E HA 0.342 4.693 4.350 0.001 0.000 0.283 474 E C -0.785 175.700 176.600 -0.192 0.000 1.030 474 E CA -0.556 55.614 56.400 -0.382 0.000 0.836 474 E CB 0.457 30.086 29.700 -0.118 0.000 1.068 474 E HN 0.493 nan 8.360 nan 0.000 0.401 475 I N 5.310 125.813 120.570 -0.111 0.000 2.315 475 I HA 0.316 4.487 4.170 0.001 0.000 0.291 475 I C 0.256 176.384 176.117 0.019 0.000 1.006 475 I CA -0.411 60.873 61.300 -0.027 0.000 1.265 475 I CB 0.705 38.698 38.000 -0.011 0.000 1.387 475 I HN 0.473 nan 8.210 nan 0.000 0.475 476 R N 4.188 124.718 120.500 0.050 0.000 2.562 476 R HA 0.624 4.964 4.340 0.001 0.000 0.298 476 R C -0.752 175.589 176.300 0.069 0.000 0.961 476 R CA -0.614 55.523 56.100 0.062 0.000 0.881 476 R CB 2.268 32.617 30.300 0.081 0.000 1.159 476 R HN 0.517 nan 8.270 nan 0.000 0.450 477 T N 1.928 116.514 114.554 0.053 0.000 2.812 477 T HA 0.455 4.805 4.350 0.001 0.000 0.282 477 T C 0.214 174.940 174.700 0.043 0.000 0.990 477 T CA -0.710 61.414 62.100 0.039 0.000 0.960 477 T CB 1.510 70.387 68.868 0.015 0.000 0.948 477 T HN 0.449 nan 8.240 nan 0.000 0.438 478 V N -1.527 118.422 119.914 0.057 0.000 3.155 478 V HA 0.993 5.114 4.120 0.001 0.000 0.313 478 V C 0.125 176.247 176.094 0.046 0.000 1.162 478 V CA -0.950 61.391 62.300 0.068 0.000 1.048 478 V CB 0.937 32.827 31.823 0.112 0.000 1.092 478 V HN 0.882 nan 8.190 nan 0.000 0.447 479 D N -0.162 120.270 120.400 0.052 0.000 2.371 479 D HA 0.239 4.880 4.640 0.001 0.000 0.242 479 D C 0.592 176.933 176.300 0.067 0.000 1.218 479 D CA 0.467 54.491 54.000 0.039 0.000 0.945 479 D CB 0.410 41.233 40.800 0.037 0.000 1.137 479 D HN 0.900 nan 8.370 nan 0.000 0.464 480 D N -1.176 119.250 120.400 0.044 0.000 2.123 480 D HA -0.111 4.530 4.640 0.001 0.000 0.200 480 D C 2.520 178.882 176.300 0.104 0.000 0.976 480 D CA 1.820 55.862 54.000 0.069 0.000 0.831 480 D CB -0.254 40.562 40.800 0.026 0.000 0.974 480 D HN 0.384 nan 8.370 nan 0.000 0.469 481 S N 0.408 116.150 115.700 0.069 0.000 2.369 481 S HA -0.289 4.182 4.470 0.001 0.000 0.225 481 S C 1.943 176.587 174.600 0.072 0.000 1.043 481 S CA 1.431 59.668 58.200 0.061 0.000 1.074 481 S CB -0.674 62.552 63.200 0.043 0.000 0.962 481 S HN 0.381 nan 8.310 nan 0.000 0.433 482 Q N -0.160 119.687 119.800 0.079 0.000 2.061 482 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 482 Q C 2.090 178.150 176.000 0.099 0.000 0.984 482 Q CA 1.795 57.647 55.803 0.081 0.000 0.846 482 Q CB -0.326 28.462 28.738 0.083 0.000 0.902 482 Q HN 0.689 nan 8.270 nan 0.000 0.421 483 Y N 0.775 121.080 120.300 0.009 0.000 2.128 483 Y HA -0.279 4.271 4.550 0.001 0.000 0.284 483 Y C 2.339 178.235 175.900 -0.006 0.000 1.154 483 Y CA 1.961 60.057 58.100 -0.008 0.000 1.149 483 Y CB 0.025 38.464 38.460 -0.034 0.000 0.976 483 Y HN 0.192 nan 8.280 nan 0.000 0.505 484 Q N 0.150 120.020 119.800 0.117 0.000 2.172 484 Q HA -0.207 4.133 4.340 0.001 0.000 0.200 484 Q C 2.094 178.093 176.000 -0.002 0.000 0.964 484 Q CA 1.340 57.172 55.803 0.047 0.000 0.855 484 Q CB -0.657 28.137 28.738 0.092 0.000 0.918 484 Q HN 0.653 nan 8.270 nan 0.000 0.444 485 N N 0.830 119.536 118.700 0.010 0.000 2.120 485 N HA -0.153 4.588 4.740 0.001 0.000 0.188 485 N C 1.646 177.145 175.510 -0.017 0.000 1.024 485 N CA 0.839 53.889 53.050 -0.000 0.000 0.852 485 N CB 0.183 38.679 38.487 0.015 0.000 1.003 485 N HN 0.181 nan 8.380 nan 0.000 0.424 486 R N 0.415 120.903 120.500 -0.019 0.000 2.093 486 R HA 0.079 4.420 4.340 0.001 0.000 0.224 486 R C 2.441 178.792 176.300 0.084 0.000 1.101 486 R CA 0.274 56.389 56.100 0.025 0.000 0.979 486 R CB -0.195 30.132 30.300 0.044 0.000 0.877 486 R HN 0.257 nan 8.270 nan 0.000 0.441 487 L N 0.602 121.785 121.223 -0.068 0.000 2.013 487 L HA -0.124 4.216 4.340 0.001 0.000 0.212 487 L C 1.547 178.444 176.870 0.045 0.000 1.073 487 L CA 1.164 56.022 54.840 0.030 0.000 0.753 487 L CB -0.882 41.097 42.059 -0.133 0.000 0.890 487 L HN 0.274 nan 8.230 nan 0.000 0.432 491 N N 2.569 121.263 118.700 -0.010 0.000 3.124 491 N HA 0.305 5.046 4.740 0.001 0.000 0.284 491 N C -1.156 174.440 175.510 0.144 0.000 1.209 491 N CA 0.181 53.246 53.050 0.025 0.000 1.149 491 N CB -0.372 38.153 38.487 0.064 0.000 1.434 491 N HN 0.404 nan 8.380 nan 0.000 0.529 492 Y N -1.786 118.591 120.300 0.129 0.000 2.620 492 Y HA 0.441 4.992 4.550 0.001 0.000 0.331 492 Y C -0.735 175.279 175.900 0.190 0.000 1.173 492 Y CA -1.433 56.745 58.100 0.130 0.000 1.076 492 Y CB 0.476 38.981 38.460 0.076 0.000 1.336 492 Y HN -0.103 nan 8.280 nan 0.000 0.459 496 I N 2.103 122.538 120.570 -0.226 0.000 2.297 496 I HA 0.598 4.768 4.170 0.001 0.000 0.291 496 I C 0.474 176.371 176.117 -0.366 0.000 1.033 496 I CA -0.170 60.906 61.300 -0.373 0.000 1.253 496 I CB 0.775 38.535 38.000 -0.399 0.000 1.396 496 I HN 0.800 nan 8.210 nan 0.000 0.476 497 G N 6.851 115.399 108.800 -0.420 0.000 2.420 497 G HA2 0.657 4.618 3.960 0.001 0.000 0.331 497 G HA3 0.657 4.618 3.960 0.001 0.000 0.331 497 G C -0.830 173.959 174.900 -0.184 0.000 1.168 497 G CA -0.620 44.237 45.100 -0.404 0.000 0.936 497 G HN 0.619 nan 8.290 nan 0.000 0.479 498 K N 1.388 121.690 120.400 -0.163 0.000 2.422 498 K HA 0.585 4.906 4.320 0.001 0.000 0.251 498 K C -1.475 175.096 176.600 -0.049 0.000 0.933 498 K CA -0.903 55.330 56.287 -0.090 0.000 0.798 498 K CB 2.695 35.109 32.500 -0.143 0.000 1.238 498 K HN 0.327 nan 8.250 nan 0.000 0.428 499 L N 1.980 123.186 121.223 -0.029 0.000 2.342 499 L HA 0.369 4.709 4.340 0.001 0.000 0.276 499 L C 0.158 176.998 176.870 -0.049 0.000 0.997 499 L CA -0.827 53.992 54.840 -0.037 0.000 0.838 499 L CB 1.547 43.593 42.059 -0.022 0.000 1.224 499 L HN 0.862 nan 8.230 nan 0.000 0.416 500 K N 2.203 122.581 120.400 -0.037 0.000 2.351 500 K HA 0.142 4.463 4.320 0.001 0.000 0.287 500 K C 0.038 176.646 176.600 0.014 0.000 1.068 500 K CA -0.252 56.027 56.287 -0.013 0.000 0.998 500 K CB -0.550 31.950 32.500 0.001 0.000 0.968 500 K HN 0.570 nan 8.250 nan 0.000 0.464 501 N N 1.685 120.387 118.700 0.004 0.000 2.407 501 N HA 0.254 4.995 4.740 0.001 0.000 0.250 501 N C 1.020 176.583 175.510 0.087 0.000 1.236 501 N CA 0.864 53.943 53.050 0.048 0.000 0.879 501 N CB 0.900 39.404 38.487 0.029 0.000 1.088 501 N HN 0.899 nan 8.380 nan 0.000 0.450 502 S N 0.944 116.722 115.700 0.130 0.000 2.602 502 S HA 0.186 4.657 4.470 0.001 0.000 0.257 502 S C 1.325 176.002 174.600 0.129 0.000 1.250 502 S CA -0.149 58.124 58.200 0.121 0.000 0.986 502 S CB 0.035 63.314 63.200 0.133 0.000 1.040 502 S HN 0.440 nan 8.310 nan 0.000 0.562 503 L N 0.352 121.641 121.223 0.109 0.000 2.007 503 L HA 0.136 4.476 4.340 0.001 0.000 0.205 503 L C 0.805 177.757 176.870 0.136 0.000 1.073 503 L CA 1.729 56.630 54.840 0.101 0.000 0.744 503 L CB -0.530 41.568 42.059 0.065 0.000 0.898 503 L HN 0.608 nan 8.230 nan 0.000 0.435 504 S N -0.478 115.308 115.700 0.143 0.000 2.536 504 S HA 0.529 5.000 4.470 0.001 0.000 0.298 504 S C -2.558 172.207 174.600 0.275 0.000 1.083 504 S CA -1.149 57.179 58.200 0.213 0.000 0.995 504 S CB 1.627 64.902 63.200 0.124 0.000 1.058 504 S HN 0.024 nan 8.310 nan 0.000 0.488 505 P HA 0.286 nan 4.420 nan 0.000 0.267 505 P C 0.059 177.513 177.300 0.257 0.000 1.209 505 P CA 0.173 63.447 63.100 0.289 0.000 0.763 505 P CB 0.431 32.227 31.700 0.159 0.000 0.816 506 G N 2.486 111.404 108.800 0.196 0.000 3.259 506 G HA2 0.112 4.072 3.960 0.001 0.000 0.178 506 G HA3 0.112 4.072 3.960 0.001 0.000 0.178 506 G C 0.789 175.757 174.900 0.113 0.000 1.129 506 G CA -0.353 44.837 45.100 0.151 0.000 0.816 506 G HN 0.263 nan 8.290 nan 0.000 0.634 507 N N 1.256 120.005 118.700 0.083 0.000 2.272 507 N HA -0.105 4.636 4.740 0.001 0.000 0.185 507 N C 2.062 177.604 175.510 0.053 0.000 1.014 507 N CA 1.278 54.361 53.050 0.056 0.000 0.870 507 N CB -0.049 38.460 38.487 0.037 0.000 0.975 507 N HN 0.681 nan 8.380 nan 0.000 0.433 508 E N 1.016 121.260 120.200 0.074 0.000 2.333 508 E HA -0.195 4.156 4.350 0.001 0.000 0.198 508 E C 1.048 177.694 176.600 0.077 0.000 1.007 508 E CA 0.919 57.361 56.400 0.070 0.000 0.845 508 E CB -0.215 29.547 29.700 0.103 0.000 0.766 508 E HN 0.284 nan 8.360 nan 0.000 0.507 509 Q N 0.736 120.610 119.800 0.124 0.000 2.124 509 Q HA -0.033 4.307 4.340 0.001 0.000 0.202 509 Q C 2.546 178.618 176.000 0.120 0.000 0.977 509 Q CA 1.224 57.140 55.803 0.189 0.000 0.850 509 Q CB -0.386 28.485 28.738 0.222 0.000 0.901 509 Q HN 0.502 nan 8.270 nan 0.000 0.429 510 I N 0.888 121.491 120.570 0.055 0.000 2.226 510 I HA -0.268 3.903 4.170 0.001 0.000 0.245 510 I C 2.087 178.182 176.117 -0.038 0.000 1.100 510 I CA 1.187 62.496 61.300 0.015 0.000 1.374 510 I CB -0.422 37.577 38.000 -0.002 0.000 1.057 510 I HN 0.160 nan 8.210 nan 0.000 0.413 511 N N 1.157 119.815 118.700 -0.070 0.000 2.223 511 N HA -0.140 4.601 4.740 0.001 0.000 0.185 511 N C 1.912 177.302 175.510 -0.199 0.000 1.016 511 N CA 1.341 54.303 53.050 -0.146 0.000 0.863 511 N CB 0.039 38.412 38.487 -0.190 0.000 0.983 511 N HN 0.270 nan 8.380 nan 0.000 0.429 512 R N -2.070 118.290 120.500 -0.234 0.000 2.080 512 R HA 0.068 4.409 4.340 0.001 0.000 0.222 512 R C 1.106 176.946 176.300 -0.767 0.000 1.107 512 R CA 1.350 57.103 56.100 -0.578 0.000 0.980 512 R CB -0.097 29.738 30.300 -0.773 0.000 0.879 512 R HN 0.337 nan 8.270 nan 0.000 0.439 513 W N 0.314 121.551 121.300 -0.105 0.000 2.741 513 W HA 0.195 4.856 4.660 0.002 0.000 0.317 513 W C 0.415 176.833 176.519 -0.168 0.000 1.029 513 W CA -0.496 56.748 57.345 -0.168 0.000 1.511 513 W CB 0.487 29.838 29.460 -0.182 0.000 1.025 513 W HN -0.114 nan 8.180 nan 0.000 0.554 514 S N 0.536 116.267 115.700 0.053 0.000 2.585 514 S HA 0.125 4.595 4.470 0.001 0.000 0.273 514 S C 1.400 175.983 174.600 -0.028 0.000 1.339 514 S CA 0.188 58.393 58.200 0.008 0.000 1.028 514 S CB 1.621 64.816 63.200 -0.007 0.000 0.906 514 S HN 0.158 nan 8.310 nan 0.000 0.528 515 S N 2.451 118.132 115.700 -0.031 0.000 2.383 515 S HA -0.067 4.404 4.470 0.001 0.000 0.227 515 S C 2.081 176.660 174.600 -0.035 0.000 1.026 515 S CA 0.655 58.834 58.200 -0.037 0.000 0.981 515 S CB -1.282 61.902 63.200 -0.027 0.000 0.818 515 S HN 1.163 nan 8.310 nan 0.000 0.472 516 A N 2.385 125.188 122.820 -0.029 0.000 1.940 516 A HA -0.084 4.237 4.320 0.001 0.000 0.219 516 A C 2.482 180.049 177.584 -0.029 0.000 1.176 516 A CA 2.153 54.176 52.037 -0.024 0.000 0.631 516 A CB -1.265 17.723 19.000 -0.021 0.000 0.814 516 A HN 0.864 nan 8.150 nan 0.000 0.446 517 S N -0.692 114.982 115.700 -0.044 0.000 2.561 517 S HA -0.080 4.391 4.470 0.001 0.000 0.225 517 S C 1.847 176.409 174.600 -0.063 0.000 0.977 517 S CA 0.827 58.996 58.200 -0.052 0.000 0.926 517 S CB -0.425 62.723 63.200 -0.086 0.000 0.769 517 S HN 0.639 nan 8.310 nan 0.000 0.533 518 R N 1.771 122.218 120.500 -0.088 0.000 2.096 518 R HA 0.037 4.377 4.340 0.001 0.000 0.235 518 R C 0.531 176.767 176.300 -0.107 0.000 1.127 518 R CA 1.518 57.523 56.100 -0.158 0.000 0.968 518 R CB -0.246 29.980 30.300 -0.123 0.000 0.861 518 R HN 0.412 nan 8.270 nan 0.000 0.440 519 N N 0.414 119.111 118.700 -0.004 0.000 2.321 519 N HA 0.129 4.869 4.740 0.001 0.000 0.242 519 N C -0.949 174.627 175.510 0.111 0.000 1.141 519 N CA 0.107 53.193 53.050 0.061 0.000 0.864 519 N CB 0.949 39.452 38.487 0.026 0.000 1.100 519 N HN 0.165 nan 8.380 nan 0.000 0.510 520 L N 1.292 122.606 121.223 0.152 0.000 2.353 520 L HA 0.330 4.671 4.340 0.001 0.000 0.270 520 L C 0.125 177.085 176.870 0.151 0.000 1.003 520 L CA -0.669 54.235 54.840 0.107 0.000 0.862 520 L CB 1.520 43.598 42.059 0.031 0.000 1.221 520 L HN -0.282 nan 8.230 nan 0.000 0.430 521 K N 1.979 122.411 120.400 0.054 0.000 2.504 521 K HA 0.161 4.481 4.320 0.001 0.000 0.278 521 K C 1.143 177.633 176.600 -0.184 0.000 1.025 521 K CA 1.404 57.582 56.287 -0.182 0.000 1.093 521 K CB 0.275 32.680 32.500 -0.158 0.000 0.873 521 K HN 0.849 nan 8.250 nan 0.000 0.483 522 G N 1.481 110.104 108.800 -0.296 0.000 2.175 522 G HA2 -0.305 3.656 3.960 0.001 0.000 0.244 522 G HA3 -0.305 3.656 3.960 0.001 0.000 0.244 522 G C 0.183 174.999 174.900 -0.140 0.000 0.982 522 G CA 0.314 45.325 45.100 -0.148 0.000 0.641 522 G HN 0.744 nan 8.290 nan 0.000 0.527 523 S N -0.796 114.859 115.700 -0.074 0.000 2.645 523 S HA 0.687 5.158 4.470 0.001 0.000 0.266 523 S C 0.683 175.235 174.600 -0.079 0.000 1.258 523 S CA -0.231 57.874 58.200 -0.157 0.000 0.990 523 S CB 0.660 63.831 63.200 -0.049 0.000 0.967 523 S HN 0.420 nan 8.310 nan 0.000 0.556 524 F N 1.065 120.782 119.950 -0.390 0.000 2.660 524 F HA 0.393 4.920 4.527 0.001 0.000 0.297 524 F C 1.072 176.244 175.800 -1.048 0.000 1.132 524 F CA -1.089 56.344 58.000 -0.945 0.000 1.372 524 F CB -1.249 37.397 39.000 -0.589 0.000 1.003 524 F HN 0.523 nan 8.300 nan 0.000 0.524 525 N N 0.878 119.313 118.700 -0.443 0.000 3.124 525 N HA -0.001 4.739 4.740 0.001 0.000 0.284 525 N C 0.875 176.177 175.510 -0.346 0.000 1.209 525 N CA 0.043 52.834 53.050 -0.432 0.000 1.149 525 N CB -0.418 37.886 38.487 -0.307 0.000 1.434 525 N HN -0.001 nan 8.380 nan 0.000 0.529 526 F N 0.270 120.236 119.950 0.026 0.000 2.216 526 F HA -0.130 4.398 4.527 0.001 0.000 0.300 526 F C 2.524 178.375 175.800 0.084 0.000 1.085 526 F CA 0.938 59.038 58.000 0.167 0.000 1.326 526 F CB -0.666 38.410 39.000 0.127 0.000 1.027 526 F HN 0.416 nan 8.300 nan 0.000 0.497 527 S N -0.592 115.231 115.700 0.205 0.000 2.522 527 S HA 0.232 4.703 4.470 0.001 0.000 0.227 527 S C 1.849 176.508 174.600 0.098 0.000 0.986 527 S CA 0.403 58.748 58.200 0.242 0.000 0.929 527 S CB -0.615 62.863 63.200 0.465 0.000 0.769 527 S HN 0.598 nan 8.310 nan 0.000 0.529 528 G N 1.300 110.031 108.800 -0.115 0.000 2.198 528 G HA2 -0.122 3.838 3.960 0.001 0.000 0.260 528 G HA3 -0.122 3.838 3.960 0.001 0.000 0.260 528 G C 0.261 175.121 174.900 -0.068 0.000 1.025 528 G CA 0.066 45.059 45.100 -0.178 0.000 0.769 528 G HN 1.329 nan 8.290 nan 0.000 0.507 529 A N -0.404 122.364 122.820 -0.087 0.000 2.540 529 A HA 0.639 4.960 4.320 0.001 0.000 0.239 529 A C 0.981 178.499 177.584 -0.109 0.000 1.061 529 A CA 1.253 53.171 52.037 -0.199 0.000 0.758 529 A CB 0.584 19.272 19.000 -0.521 0.000 0.991 529 A HN 1.844 nan 8.150 nan 0.000 0.502 530 S N 1.529 117.193 115.700 -0.061 0.000 2.417 530 S HA 0.361 4.832 4.470 0.001 0.000 0.189 530 S C -1.779 172.815 174.600 -0.009 0.000 1.005 530 S CA -0.621 57.560 58.200 -0.033 0.000 1.116 530 S CB 0.252 63.440 63.200 -0.019 0.000 1.343 530 S HN 0.852 nan 8.310 nan 0.000 0.406 531 D N 3.401 123.780 120.400 -0.036 0.000 2.787 531 D HA 0.500 5.141 4.640 0.001 0.000 0.246 531 D C -2.056 174.194 176.300 -0.085 0.000 1.150 531 D CA -1.967 52.013 54.000 -0.032 0.000 0.864 531 D CB 2.554 43.341 40.800 -0.023 0.000 1.481 531 D HN 0.162 nan 8.370 nan 0.000 0.509 532 P HA -0.072 nan 4.420 nan 0.000 0.219 532 P C 0.877 177.966 177.300 -0.352 0.000 1.146 532 P CA 1.320 64.370 63.100 -0.083 0.000 0.808 532 P CB 0.312 32.063 31.700 0.086 0.000 0.779 533 A N -0.581 121.913 122.820 -0.545 0.000 1.873 533 A HA -0.155 4.165 4.320 0.001 0.000 0.215 533 A C 2.184 179.454 177.584 -0.523 0.000 1.186 533 A CA 1.267 52.728 52.037 -0.960 0.000 0.616 533 A CB -1.448 17.171 19.000 -0.634 0.000 0.823 533 A HN 0.091 nan 8.150 nan 0.000 0.442 534 I N 0.048 120.425 120.570 -0.322 0.000 2.163 534 I HA -0.271 3.899 4.170 0.001 0.000 0.243 534 I C 1.928 177.929 176.117 -0.193 0.000 1.085 534 I CA 1.765 62.917 61.300 -0.248 0.000 1.347 534 I CB -0.696 37.181 38.000 -0.205 0.000 1.044 534 I HN 0.251 nan 8.210 nan 0.000 0.408 535 D N 1.355 121.659 120.400 -0.160 0.000 2.097 535 D HA -0.037 4.604 4.640 0.001 0.000 0.195 535 D C 1.327 177.558 176.300 -0.116 0.000 0.989 535 D CA 1.083 55.021 54.000 -0.104 0.000 0.827 535 D CB -0.383 40.374 40.800 -0.071 0.000 0.966 535 D HN 0.328 nan 8.370 nan 0.000 0.456 539 T N 1.564 116.077 114.554 -0.069 0.000 2.788 539 T HA -0.104 4.247 4.350 0.001 0.000 0.268 539 T C 1.845 176.505 174.700 -0.067 0.000 1.044 539 T CA 1.892 63.961 62.100 -0.052 0.000 1.139 539 T CB -0.150 68.696 68.868 -0.037 0.000 0.867 539 T HN 0.454 nan 8.240 nan 0.000 0.454 540 A N 0.904 123.670 122.820 -0.090 0.000 1.930 540 A HA 0.039 4.360 4.320 0.001 0.000 0.217 540 A C 2.225 179.731 177.584 -0.130 0.000 1.175 540 A CA 0.989 52.964 52.037 -0.104 0.000 0.627 540 A CB -0.645 18.290 19.000 -0.108 0.000 0.815 540 A HN 0.508 nan 8.150 nan 0.000 0.443 541 I N -0.213 120.252 120.570 -0.175 0.000 2.179 541 I HA -0.276 3.895 4.170 0.001 0.000 0.242 541 I C 2.264 178.363 176.117 -0.029 0.000 1.088 541 I CA 1.304 62.465 61.300 -0.232 0.000 1.357 541 I CB -0.338 37.462 38.000 -0.333 0.000 1.051 541 I HN 0.267 nan 8.210 nan 0.000 0.409 542 L N 0.024 121.234 121.223 -0.022 0.000 2.201 542 L HA -0.181 4.159 4.340 0.001 0.000 0.212 542 L C 1.494 178.345 176.870 -0.031 0.000 1.105 542 L CA 0.960 55.810 54.840 0.016 0.000 0.775 542 L CB -0.553 41.512 42.059 0.009 0.000 0.913 542 L HN 0.229 nan 8.230 nan 0.000 0.440 543 D N 0.310 120.654 120.400 -0.093 0.000 2.349 543 D HA 0.111 4.751 4.640 0.001 0.000 0.215 543 D C 0.933 176.954 176.300 -0.465 0.000 1.016 543 D CA 0.252 54.127 54.000 -0.208 0.000 0.870 543 D CB 0.110 40.830 40.800 -0.134 0.000 0.917 543 D HN 0.191 nan 8.370 nan 0.000 0.524 544 A N -0.081 122.588 122.820 -0.252 0.000 2.440 544 A HA 0.183 4.504 4.320 0.001 0.000 0.251 544 A C 0.089 177.520 177.584 -0.255 0.000 1.089 544 A CA 0.111 52.036 52.037 -0.186 0.000 0.779 544 A CB 0.027 19.078 19.000 0.085 0.000 1.022 544 A HN 0.298 nan 8.150 nan 0.000 0.492 545 H N 0.550 119.648 119.070 0.047 0.000 2.923 545 H HA 0.255 4.812 4.556 0.001 0.000 0.268 545 H C 0.214 175.545 175.328 0.005 0.000 1.148 545 H CA 0.498 56.556 56.048 0.016 0.000 1.146 545 H CB 0.662 30.430 29.762 0.009 0.000 1.607 545 H HN 0.706 nan 8.280 nan 0.000 0.566 546 S N -0.702 115.057 115.700 0.099 0.000 2.569 546 S HA 0.116 4.586 4.470 0.001 0.000 0.280 546 S C 0.763 175.397 174.600 0.056 0.000 1.111 546 S CA -0.929 57.307 58.200 0.061 0.000 0.887 546 S CB 2.866 66.100 63.200 0.055 0.000 1.095 546 S HN 0.141 nan 8.310 nan 0.000 0.476 547 Q N 1.303 121.118 119.800 0.026 0.000 2.062 547 Q HA -0.152 4.189 4.340 0.001 0.000 0.209 547 Q C 1.660 177.707 176.000 0.078 0.000 0.996 547 Q CA 2.775 58.599 55.803 0.034 0.000 0.859 547 Q CB -0.961 27.782 28.738 0.009 0.000 0.920 547 Q HN 0.697 nan 8.270 nan 0.000 0.415 548 V N 0.945 120.889 119.914 0.050 0.000 2.295 548 V HA -0.250 3.871 4.120 0.001 0.000 0.246 548 V C 1.781 177.897 176.094 0.036 0.000 1.049 548 V CA 2.162 64.484 62.300 0.038 0.000 1.024 548 V CB -0.713 31.123 31.823 0.022 0.000 0.648 548 V HN 0.419 nan 8.190 nan 0.000 0.447 549 D N -0.711 119.716 120.400 0.045 0.000 2.144 549 D HA -0.132 4.509 4.640 0.001 0.000 0.200 549 D C 1.838 178.150 176.300 0.019 0.000 0.978 549 D CA 1.074 55.086 54.000 0.020 0.000 0.833 549 D CB -0.272 40.535 40.800 0.013 0.000 0.961 549 D HN 0.458 nan 8.370 nan 0.000 0.470 550 F N 1.021 120.919 119.950 -0.086 0.000 2.146 550 F HA -0.056 4.472 4.527 0.001 0.000 0.298 550 F C 2.095 177.814 175.800 -0.135 0.000 1.096 550 F CA 0.982 58.916 58.000 -0.110 0.000 1.275 550 F CB -0.085 38.860 39.000 -0.092 0.000 1.008 550 F HN -0.150 nan 8.300 nan 0.000 0.480 551 I N 0.083 120.692 120.570 0.064 0.000 2.286 551 I HA -0.283 3.887 4.170 0.001 0.000 0.248 551 I C 2.616 178.636 176.117 -0.162 0.000 1.115 551 I CA 1.187 62.456 61.300 -0.053 0.000 1.392 551 I CB -0.743 37.275 38.000 0.030 0.000 1.065 551 I HN 0.229 nan 8.210 nan 0.000 0.418 552 A N 0.493 123.241 122.820 -0.120 0.000 1.930 552 A HA -0.070 4.251 4.320 0.001 0.000 0.217 552 A C 2.515 179.985 177.584 -0.191 0.000 1.175 552 A CA 1.562 53.524 52.037 -0.125 0.000 0.627 552 A CB -0.706 18.249 19.000 -0.074 0.000 0.815 552 A HN 0.407 nan 8.150 nan 0.000 0.443 553 A N -0.481 122.187 122.820 -0.252 0.000 1.898 553 A HA 0.020 4.340 4.320 0.001 0.000 0.216 553 A C 2.213 179.543 177.584 -0.424 0.000 1.181 553 A CA 1.766 53.618 52.037 -0.308 0.000 0.620 553 A CB -0.875 17.932 19.000 -0.321 0.000 0.819 553 A HN 0.363 nan 8.150 nan 0.000 0.442 554 V N -0.370 119.180 119.914 -0.606 0.000 2.358 554 V HA -0.224 3.896 4.120 0.001 0.000 0.246 554 V C 2.623 178.373 176.094 -0.573 0.000 1.047 554 V CA 2.252 64.082 62.300 -0.783 0.000 1.035 554 V CB -0.790 30.403 31.823 -1.051 0.000 0.658 554 V HN 0.513 nan 8.190 nan 0.000 0.452 555 R N 0.072 120.346 120.500 -0.376 0.000 2.091 555 R HA -0.130 4.210 4.340 0.001 0.000 0.238 555 R C 2.372 178.570 176.300 -0.171 0.000 1.136 555 R CA 1.638 57.612 56.100 -0.210 0.000 0.959 555 R CB -0.655 29.564 30.300 -0.135 0.000 0.856 555 R HN 0.545 nan 8.270 nan 0.000 0.437 556 A N 0.541 123.247 122.820 -0.189 0.000 1.902 556 A HA -0.155 4.165 4.320 0.001 0.000 0.217 556 A C 1.984 179.457 177.584 -0.184 0.000 1.181 556 A CA 1.168 53.111 52.037 -0.157 0.000 0.623 556 A CB -0.593 18.322 19.000 -0.141 0.000 0.818 556 A HN 0.288 nan 8.150 nan 0.000 0.443 557 L N 0.529 121.607 121.223 -0.241 0.000 2.012 557 L HA -0.202 4.138 4.340 0.001 0.000 0.210 557 L C 1.962 178.716 176.870 -0.193 0.000 1.073 557 L CA 2.862 57.551 54.840 -0.252 0.000 0.748 557 L CB -0.881 41.005 42.059 -0.289 0.000 0.891 557 L HN 0.476 nan 8.230 nan 0.000 0.431 558 D N -0.710 119.655 120.400 -0.058 0.000 2.149 558 D HA -0.255 4.385 4.640 0.001 0.000 0.194 558 D C 2.344 178.602 176.300 -0.070 0.000 1.001 558 D CA 1.493 55.546 54.000 0.089 0.000 0.849 558 D CB -0.022 40.917 40.800 0.232 0.000 0.939 558 D HN 0.302 nan 8.370 nan 0.000 0.449 559 R N -0.582 119.850 120.500 -0.113 0.000 2.092 559 R HA 0.012 4.353 4.340 0.001 0.000 0.231 559 R C 2.495 178.689 176.300 -0.175 0.000 1.119 559 R CA 0.982 56.994 56.100 -0.147 0.000 0.970 559 R CB -0.127 30.104 30.300 -0.114 0.000 0.864 559 R HN 0.327 nan 8.270 nan 0.000 0.440 560 I N 0.353 120.816 120.570 -0.177 0.000 2.286 560 I HA -0.250 3.920 4.170 0.001 0.000 0.245 560 I C 1.936 177.949 176.117 -0.173 0.000 1.104 560 I CA 1.112 62.311 61.300 -0.168 0.000 1.397 560 I CB -0.109 37.777 38.000 -0.190 0.000 1.072 560 I HN 0.170 nan 8.210 nan 0.000 0.417 561 L N 0.236 121.281 121.223 -0.295 0.000 2.131 561 L HA -0.127 4.213 4.340 0.001 0.000 0.206 561 L C 2.504 179.305 176.870 -0.115 0.000 1.087 561 L CA 1.123 55.734 54.840 -0.382 0.000 0.767 561 L CB -0.379 40.978 42.059 -1.170 0.000 0.917 561 L HN 0.172 nan 8.230 nan 0.000 0.441 562 I N -0.388 120.122 120.570 -0.099 0.000 2.163 562 I HA -0.304 3.867 4.170 0.001 0.000 0.243 562 I C 2.497 178.460 176.117 -0.257 0.000 1.085 562 I CA 1.370 62.555 61.300 -0.192 0.000 1.347 562 I CB -0.231 37.449 38.000 -0.534 0.000 1.044 562 I HN 0.150 nan 8.210 nan 0.000 0.408 563 S N 0.376 115.928 115.700 -0.246 0.000 2.453 563 S HA -0.033 4.437 4.470 0.001 0.000 0.231 563 S C 1.997 176.490 174.600 -0.179 0.000 1.005 563 S CA 1.005 59.087 58.200 -0.198 0.000 0.949 563 S CB -0.259 62.848 63.200 -0.155 0.000 0.774 563 S HN 0.648 nan 8.310 nan 0.000 0.510 564 G N 0.653 109.320 108.800 -0.222 0.000 2.511 564 G HA2 0.004 3.965 3.960 0.001 0.000 0.217 564 G HA3 0.004 3.965 3.960 0.001 0.000 0.217 564 G C 0.503 175.032 174.900 -0.619 0.000 1.133 564 G CA 0.440 45.213 45.100 -0.545 0.000 0.792 564 G HN 0.386 nan 8.290 nan 0.000 0.539 565 S N -0.728 114.835 115.700 -0.229 0.000 3.559 565 S HA -0.219 4.251 4.470 0.001 0.000 0.369 565 S C 0.946 175.580 174.600 0.057 0.000 0.987 565 S CA 0.725 58.922 58.200 -0.004 0.000 1.187 565 S CB -1.611 61.589 63.200 0.001 0.000 0.914 565 S HN 0.562 nan 8.310 nan 0.000 0.480 566 Y N -1.397 119.122 120.300 0.365 0.000 2.421 566 Y HA 0.092 4.643 4.550 0.001 0.000 0.292 566 Y C 1.050 177.376 175.900 0.711 0.000 1.136 566 Y CA 1.007 59.421 58.100 0.525 0.000 1.255 566 Y CB 0.058 38.860 38.460 0.569 0.000 0.991 566 Y HN 0.524 nan 8.280 nan 0.000 0.552 567 Y N -0.949 119.666 120.300 0.524 0.000 2.536 567 Y HA 0.482 5.033 4.550 0.001 0.000 0.347 567 Y C -0.404 175.628 175.900 0.220 0.000 1.000 567 Y CA -2.300 55.990 58.100 0.317 0.000 1.051 567 Y CB 1.283 39.920 38.460 0.297 0.000 1.259 567 Y HN -0.341 nan 8.280 nan 0.000 0.468 568 I N 5.477 126.132 120.570 0.141 0.000 2.306 568 I HA 0.292 4.463 4.170 0.001 0.000 0.288 568 I C -2.501 173.648 176.117 0.053 0.000 1.036 568 I CA -2.081 59.287 61.300 0.112 0.000 1.221 568 I CB 1.143 39.114 38.000 -0.049 0.000 1.385 568 I HN 0.270 nan 8.210 nan 0.000 0.472 569 P HA 0.235 nan 4.420 nan 0.000 0.275 569 P C -0.037 177.200 177.300 -0.105 0.000 1.227 569 P CA -0.112 62.968 63.100 -0.034 0.000 0.781 569 P CB 1.295 32.951 31.700 -0.073 0.000 0.906 570 L N 2.764 123.837 121.223 -0.250 0.000 2.540 570 L HA 0.386 4.726 4.340 0.001 0.000 0.188 570 L C 0.079 176.755 176.870 -0.323 0.000 1.294 570 L CA 0.087 54.720 54.840 -0.344 0.000 2.669 570 L CB -0.243 41.378 42.059 -0.730 0.000 2.507 570 L HN 0.412 nan 8.230 nan 0.000 1.090 571 Y N -1.830 118.339 120.300 -0.219 0.000 2.592 571 Y HA 0.502 5.053 4.550 0.001 0.000 0.334 571 Y C -0.916 174.958 175.900 -0.043 0.000 1.136 571 Y CA -1.433 56.562 58.100 -0.175 0.000 1.042 571 Y CB 0.523 38.854 38.460 -0.215 0.000 1.325 571 Y HN 0.223 nan 8.280 nan 0.000 0.457 572 H N 1.202 120.343 119.070 0.118 0.000 2.533 572 H HA 0.595 5.151 4.556 0.001 0.000 0.343 572 H C 1.172 176.668 175.328 0.281 0.000 1.160 572 H CA -0.565 55.550 56.048 0.110 0.000 1.218 572 H CB 1.043 30.826 29.762 0.036 0.000 1.566 572 H HN 1.061 nan 8.280 nan 0.000 0.522 573 L N 1.300 122.706 121.223 0.306 0.000 2.197 573 L HA -0.153 4.188 4.340 0.001 0.000 0.215 573 L C 1.511 178.419 176.870 0.063 0.000 1.095 573 L CA 1.927 56.923 54.840 0.260 0.000 0.764 573 L CB -1.528 40.625 42.059 0.156 0.000 0.897 573 L HN 0.719 nan 8.230 nan 0.000 0.436 574 S N 0.000 115.724 115.700 0.040 0.000 2.498 574 S HA 0.000 4.471 4.470 0.001 0.000 0.327 574 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 574 S CB 0.000 63.246 63.200 0.076 0.000 0.593 574 S HN 0.000 nan 8.310 nan 0.000 0.517