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 1sm2_1_B DATA FIRST_RESID 358 DATA SEQUENCE IDPSELTFVQ EIGSGQFGLV HLGYWLNKDK VAIKTIREGA MSEEDFIEEA DATA SEQUENCE EVMMKLSHPK LVQLYGVCLE QAPICLVFEF MEHGCLSDYL RTQRGLFAAE DATA SEQUENCE TLLGMCLDVC EGMAYLEEAC VIHRDLAARN CLVGENQVIK VSDFXXXXXX DATA SEQUENCE XXXXXXXXXX XXXPVKWASP EVFSFSRYSS KSDVWSFGVL MWEVFSEGKI DATA SEQUENCE PYENRSNSEV VEDISTGFRL YKPRLASTHV YQIMNHCWKE RPEDRPAFSR DATA SEQUENCE LLRQLAEIAE 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 358 I HA 0.000 nan 4.170 nan 0.000 0.288 358 I C 0.000 176.124 176.117 0.012 0.000 1.063 358 I CA 0.000 61.307 61.300 0.012 0.000 1.566 358 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 359 D N 5.160 125.587 120.400 0.045 0.000 4.543 359 D HA -0.117 4.523 4.640 0.001 0.000 0.236 359 D C -2.360 173.989 176.300 0.083 0.000 1.047 359 D CA 0.244 54.278 54.000 0.056 0.000 1.254 359 D CB 0.662 41.392 40.800 -0.118 0.000 0.762 359 D HN 0.211 nan 8.370 nan 0.000 0.381 360 P HA 0.038 nan 4.420 nan 0.000 0.200 360 P C 0.429 177.798 177.300 0.114 0.000 1.198 360 P CA 1.129 64.295 63.100 0.110 0.000 0.892 360 P CB 0.278 32.042 31.700 0.107 0.000 0.724 361 S N -2.535 113.244 115.700 0.132 0.000 2.745 361 S HA 0.219 4.689 4.470 0.001 0.000 0.232 361 S C -0.210 174.476 174.600 0.143 0.000 0.804 361 S CA -0.517 57.761 58.200 0.131 0.000 1.071 361 S CB -1.212 62.043 63.200 0.093 0.000 1.480 361 S HN 0.002 nan 8.310 nan 0.000 0.467 362 E N 1.664 121.982 120.200 0.197 0.000 2.411 362 E HA 0.360 4.710 4.350 0.001 0.000 0.204 362 E C -0.432 176.319 176.600 0.251 0.000 1.059 362 E CA -0.159 56.351 56.400 0.182 0.000 1.112 362 E CB 0.214 30.023 29.700 0.181 0.000 1.168 362 E HN 0.603 nan 8.360 nan 0.000 0.445 363 L N 0.445 121.796 121.223 0.213 0.000 2.317 363 L HA 0.458 4.799 4.340 0.001 0.000 0.281 363 L C -0.008 176.953 176.870 0.152 0.000 1.024 363 L CA -0.747 54.188 54.840 0.158 0.000 0.810 363 L CB 1.815 43.930 42.059 0.094 0.000 1.240 363 L HN -0.118 nan 8.230 nan 0.000 0.427 364 T N 2.353 116.964 114.554 0.094 0.000 2.809 364 T HA 0.444 4.794 4.350 0.001 0.000 0.296 364 T C -0.457 174.283 174.700 0.067 0.000 1.015 364 T CA -0.288 61.898 62.100 0.143 0.000 0.954 364 T CB 0.266 69.235 68.868 0.167 0.000 0.950 364 T HN 0.098 nan 8.240 nan 0.000 0.450 365 F N 2.968 122.922 119.950 0.006 0.000 2.438 365 F HA 0.243 4.770 4.527 0.001 0.000 0.360 365 F C 1.247 177.057 175.800 0.016 0.000 1.118 365 F CA -0.227 57.749 58.000 -0.039 0.000 1.164 365 F CB 0.769 39.666 39.000 -0.172 0.000 1.131 365 F HN 0.344 nan 8.300 nan 0.000 0.527 366 V N 2.089 122.087 119.914 0.140 0.000 2.788 366 V HA 0.103 4.224 4.120 0.001 0.000 0.241 366 V C 0.121 176.311 176.094 0.160 0.000 1.083 366 V CA 0.662 63.038 62.300 0.127 0.000 1.103 366 V CB 0.364 32.223 31.823 0.059 0.000 0.800 366 V HN 0.726 nan 8.190 nan 0.000 0.476 367 Q N -0.034 119.886 119.800 0.200 0.000 2.403 367 Q HA 0.234 4.575 4.340 0.001 0.000 0.267 367 Q C -1.126 174.969 176.000 0.158 0.000 0.991 367 Q CA -0.429 55.492 55.803 0.197 0.000 0.906 367 Q CB 2.130 30.921 28.738 0.088 0.000 1.422 367 Q HN 0.448 nan 8.270 nan 0.000 0.400 368 E N 2.728 122.927 120.200 -0.001 0.000 2.376 368 E HA 0.066 4.417 4.350 0.001 0.000 0.266 368 E C -0.066 176.446 176.600 -0.147 0.000 1.009 368 E CA 0.303 56.457 56.400 -0.411 0.000 0.902 368 E CB 0.678 30.169 29.700 -0.348 0.000 0.972 368 E HN 0.529 nan 8.360 nan 0.000 0.439 369 I N 2.568 123.060 120.570 -0.130 0.000 4.456 369 I HA 0.280 4.451 4.170 0.001 0.000 0.329 369 I C 0.296 176.398 176.117 -0.025 0.000 1.313 369 I CA 0.261 61.551 61.300 -0.017 0.000 1.205 369 I CB 1.366 39.405 38.000 0.066 0.000 1.179 369 I HN 0.500 nan 8.210 nan 0.000 0.419 370 G N -0.917 107.850 108.800 -0.056 0.000 2.703 370 G HA2 0.636 4.596 3.960 0.001 0.000 0.294 370 G HA3 0.636 4.596 3.960 0.001 0.000 0.294 370 G C -1.472 173.412 174.900 -0.027 0.000 1.451 370 G CA -0.317 44.764 45.100 -0.032 0.000 0.869 370 G HN -0.049 nan 8.290 nan 0.000 0.516 371 S N -1.314 114.385 115.700 -0.003 0.000 2.618 371 S HA 0.991 5.461 4.470 0.001 0.000 0.277 371 S C -0.020 174.604 174.600 0.040 0.000 1.138 371 S CA -0.314 57.899 58.200 0.021 0.000 0.844 371 S CB 2.095 65.305 63.200 0.017 0.000 1.127 371 S HN 1.952 nan 8.310 nan 0.000 0.474 372 G N -0.059 108.783 108.800 0.069 0.000 2.488 372 G HA2 0.448 4.409 3.960 0.001 0.000 0.301 372 G HA3 0.448 4.409 3.960 0.001 0.000 0.301 372 G C -1.538 173.443 174.900 0.135 0.000 1.339 372 G CA -0.597 44.562 45.100 0.099 0.000 0.803 372 G HN 0.467 nan 8.290 nan 0.000 0.482 373 Q N -0.395 119.522 119.800 0.196 0.000 2.297 373 Q HA 0.507 4.847 4.340 0.001 0.000 0.265 373 Q C -0.442 175.689 176.000 0.218 0.000 0.904 373 Q CA 0.130 56.035 55.803 0.169 0.000 0.969 373 Q CB -0.620 28.211 28.738 0.155 0.000 1.115 373 Q HN 0.393 nan 8.270 nan 0.000 0.433 374 F N -2.201 117.758 119.950 0.015 0.000 3.031 374 F HA 0.502 5.030 4.527 0.001 0.000 0.365 374 F C 0.864 176.674 175.800 0.017 0.000 1.128 374 F CA 0.409 58.421 58.000 0.019 0.000 1.068 374 F CB 1.344 40.362 39.000 0.030 0.000 1.280 374 F HN 0.233 nan 8.300 nan 0.000 0.529 375 G N 0.438 109.331 108.800 0.154 0.000 2.278 375 G HA2 0.204 4.164 3.960 0.001 0.000 0.265 375 G HA3 0.204 4.164 3.960 0.001 0.000 0.265 375 G C -1.835 173.132 174.900 0.112 0.000 1.329 375 G CA -0.800 44.363 45.100 0.106 0.000 1.017 375 G HN 0.046 nan 8.290 nan 0.000 0.472 376 L N -0.524 120.778 121.223 0.131 0.000 2.341 376 L HA 0.905 5.246 4.340 0.001 0.000 0.254 376 L C -0.067 176.909 176.870 0.176 0.000 1.040 376 L CA -1.290 53.623 54.840 0.122 0.000 0.837 376 L CB 2.199 44.337 42.059 0.131 0.000 1.425 376 L HN 1.326 nan 8.230 nan 0.000 0.414 377 V N -2.557 117.423 119.914 0.109 0.000 2.709 377 V HA 0.636 4.757 4.120 0.001 0.000 0.308 377 V C -1.218 174.924 176.094 0.079 0.000 1.062 377 V CA -0.168 62.222 62.300 0.149 0.000 0.901 377 V CB 1.841 33.705 31.823 0.068 0.000 1.003 377 V HN 0.721 nan 8.190 nan 0.000 0.425 378 H N 4.007 123.143 119.070 0.111 0.000 2.771 378 H HA 0.525 5.082 4.556 0.001 0.000 0.367 378 H C -1.179 174.148 175.328 -0.001 0.000 1.172 378 H CA -0.773 55.326 56.048 0.085 0.000 1.186 378 H CB 2.571 32.439 29.762 0.177 0.000 1.790 378 H HN 0.679 nan 8.280 nan 0.000 0.556 379 L N 1.662 122.944 121.223 0.097 0.000 2.276 379 L HA 0.516 4.856 4.340 0.001 0.000 0.286 379 L C -0.118 176.618 176.870 -0.223 0.000 1.061 379 L CA 0.197 54.975 54.840 -0.104 0.000 0.807 379 L CB 0.500 42.456 42.059 -0.171 0.000 1.177 379 L HN 0.889 nan 8.230 nan 0.000 0.429 380 G N 3.683 112.228 108.800 -0.423 0.000 2.682 380 G HA2 0.480 4.440 3.960 0.001 0.000 0.303 380 G HA3 0.480 4.440 3.960 0.001 0.000 0.303 380 G C -2.304 172.214 174.900 -0.637 0.000 1.341 380 G CA -0.411 44.428 45.100 -0.435 0.000 0.784 380 G HN 0.480 nan 8.290 nan 0.000 0.497 381 Y N -1.649 118.591 120.300 -0.099 0.000 2.576 381 Y HA 0.640 5.190 4.550 0.001 0.000 0.346 381 Y C -1.043 174.876 175.900 0.033 0.000 1.018 381 Y CA -0.730 57.341 58.100 -0.049 0.000 1.050 381 Y CB 2.670 41.095 38.460 -0.058 0.000 1.280 381 Y HN 0.651 nan 8.280 nan 0.000 0.474 382 W N 4.340 125.626 121.300 -0.023 0.000 2.475 382 W HA 0.542 5.203 4.660 0.001 0.000 0.317 382 W C -0.408 176.069 176.519 -0.071 0.000 1.046 382 W CA -1.760 55.521 57.345 -0.107 0.000 1.215 382 W CB 0.677 29.977 29.460 -0.266 0.000 1.335 382 W HN 0.590 nan 8.180 nan 0.000 0.471 383 L N 6.243 127.258 121.223 -0.347 0.000 4.137 383 L HA -0.506 3.834 4.340 0.001 0.000 0.421 383 L C 0.934 177.670 176.870 -0.224 0.000 1.162 383 L CA 0.994 55.584 54.840 -0.416 0.000 0.978 383 L CB -1.501 40.103 42.059 -0.759 0.000 1.957 383 L HN 0.768 nan 8.230 nan 0.000 0.978 384 N N -1.205 117.437 118.700 -0.098 0.000 2.713 384 N HA -0.254 4.486 4.740 0.001 0.000 0.251 384 N C 1.275 176.675 175.510 -0.183 0.000 1.117 384 N CA 1.989 54.967 53.050 -0.120 0.000 0.770 384 N CB -0.390 38.017 38.487 -0.133 0.000 1.137 384 N HN 0.701 nan 8.380 nan 0.000 0.566 385 K N 0.736 121.057 120.400 -0.133 0.000 2.266 385 K HA 0.135 4.456 4.320 0.001 0.000 0.209 385 K C -0.338 176.267 176.600 0.010 0.000 1.065 385 K CA 0.750 56.968 56.287 -0.115 0.000 0.946 385 K CB 0.416 32.812 32.500 -0.175 0.000 1.069 385 K HN -0.019 nan 8.250 nan 0.000 0.472 386 D N 2.008 122.444 120.400 0.059 0.000 2.198 386 D HA 0.101 4.741 4.640 0.001 0.000 0.245 386 D C -0.879 175.561 176.300 0.233 0.000 1.079 386 D CA -0.264 53.814 54.000 0.130 0.000 0.854 386 D CB 1.660 42.442 40.800 -0.030 0.000 1.148 386 D HN 0.120 nan 8.370 nan 0.000 0.456 387 K N 1.523 122.069 120.400 0.244 0.000 2.416 387 K HA 0.249 4.569 4.320 0.001 0.000 0.283 387 K C -0.332 176.264 176.600 -0.006 0.000 1.037 387 K CA -0.241 55.988 56.287 -0.096 0.000 0.995 387 K CB 0.436 32.891 32.500 -0.075 0.000 0.938 387 K HN 0.340 nan 8.250 nan 0.000 0.475 388 V N -0.032 119.799 119.914 -0.139 0.000 3.159 388 V HA 0.821 4.941 4.120 0.001 0.000 0.308 388 V C -1.186 175.001 176.094 0.155 0.000 1.190 388 V CA -1.160 61.209 62.300 0.114 0.000 1.037 388 V CB 1.748 33.592 31.823 0.036 0.000 1.060 388 V HN 0.758 nan 8.190 nan 0.000 0.437 389 A N 2.984 125.972 122.820 0.279 0.000 2.258 389 A HA 0.838 5.159 4.320 0.001 0.000 0.316 389 A C -0.386 177.320 177.584 0.203 0.000 1.279 389 A CA -0.584 51.602 52.037 0.248 0.000 0.876 389 A CB 0.127 19.240 19.000 0.188 0.000 1.170 389 A HN 0.864 nan 8.150 nan 0.000 0.520 390 I N 2.786 123.411 120.570 0.091 0.000 2.297 390 I HA 0.240 4.411 4.170 0.001 0.000 0.291 390 I C 0.374 176.627 176.117 0.225 0.000 1.033 390 I CA -0.296 61.045 61.300 0.069 0.000 1.253 390 I CB 1.249 39.066 38.000 -0.305 0.000 1.396 390 I HN 0.631 nan 8.210 nan 0.000 0.476 391 K N 6.493 127.069 120.400 0.294 0.000 2.264 391 K HA 0.341 4.662 4.320 0.001 0.000 0.277 391 K C -0.261 176.498 176.600 0.266 0.000 1.067 391 K CA -0.377 56.088 56.287 0.296 0.000 0.900 391 K CB 0.884 33.603 32.500 0.366 0.000 1.124 391 K HN 0.706 nan 8.250 nan 0.000 0.469 392 T N 1.995 116.695 114.554 0.243 0.000 2.867 392 T HA 0.279 4.630 4.350 0.001 0.000 0.282 392 T C 1.089 175.823 174.700 0.058 0.000 1.000 392 T CA -0.947 61.239 62.100 0.143 0.000 1.042 392 T CB 1.390 70.357 68.868 0.165 0.000 0.973 392 T HN 0.602 nan 8.240 nan 0.000 0.465 393 I N 1.270 121.782 120.570 -0.097 0.000 2.753 393 I HA 0.347 4.517 4.170 0.001 0.000 0.122 393 I C 0.558 176.626 176.117 -0.082 0.000 1.411 393 I CA -0.546 60.671 61.300 -0.138 0.000 0.969 393 I CB 0.335 38.091 38.000 -0.406 0.000 1.597 393 I HN 0.656 nan 8.210 nan 0.000 0.887 394 R N 0.591 121.015 120.500 -0.127 0.000 2.633 394 R HA 0.070 4.411 4.340 0.001 0.000 0.255 394 R C -0.997 175.232 176.300 -0.119 0.000 1.106 394 R CA -0.614 55.426 56.100 -0.100 0.000 0.959 394 R CB 1.037 31.280 30.300 -0.096 0.000 1.259 394 R HN 0.447 nan 8.270 nan 0.000 0.453 395 E N 1.588 121.731 120.200 -0.094 0.000 3.187 395 E HA 0.017 4.367 4.350 0.001 0.000 0.297 395 E C 0.257 176.808 176.600 -0.082 0.000 1.515 395 E CA 0.833 57.181 56.400 -0.086 0.000 1.641 395 E CB -0.092 29.568 29.700 -0.067 0.000 1.314 395 E HN 0.867 nan 8.360 nan 0.000 0.462 396 G N 0.050 108.788 108.800 -0.103 0.000 3.897 396 G HA2 -0.112 3.849 3.960 0.001 0.000 0.207 396 G HA3 -0.112 3.849 3.960 0.001 0.000 0.207 396 G C 0.964 175.778 174.900 -0.144 0.000 0.872 396 G CA 0.096 45.136 45.100 -0.100 0.000 0.872 396 G HN 0.321 nan 8.290 nan 0.000 0.442 397 A N 0.077 122.773 122.820 -0.206 0.000 2.235 397 A HA 0.726 5.047 4.320 0.001 0.000 0.208 397 A C 0.760 178.097 177.584 -0.412 0.000 1.172 397 A CA 1.032 52.850 52.037 -0.365 0.000 0.786 397 A CB -0.170 18.541 19.000 -0.481 0.000 0.804 397 A HN 0.414 nan 8.150 nan 0.000 0.479 398 M N -1.253 118.219 119.600 -0.213 0.000 2.449 398 M HA 0.195 4.676 4.480 0.001 0.000 0.291 398 M C -1.177 175.104 176.300 -0.030 0.000 1.148 398 M CA -0.238 55.004 55.300 -0.097 0.000 0.925 398 M CB 2.268 34.857 32.600 -0.018 0.000 1.767 398 M HN 0.020 nan 8.290 nan 0.000 0.503 399 S N 1.631 117.346 115.700 0.025 0.000 2.580 399 S HA 0.125 4.595 4.470 0.001 0.000 0.274 399 S C 0.921 175.567 174.600 0.076 0.000 1.329 399 S CA -0.462 57.759 58.200 0.035 0.000 1.036 399 S CB 1.057 64.282 63.200 0.041 0.000 0.919 399 S HN 0.629 nan 8.310 nan 0.000 0.515 400 E N 2.340 122.572 120.200 0.054 0.000 2.033 400 E HA -0.210 4.141 4.350 0.001 0.000 0.199 400 E C 2.076 178.756 176.600 0.133 0.000 1.011 400 E CA 1.537 57.986 56.400 0.082 0.000 0.815 400 E CB -0.300 29.427 29.700 0.047 0.000 0.755 400 E HN 0.889 nan 8.360 nan 0.000 0.451 401 E N 0.590 120.842 120.200 0.086 0.000 2.274 401 E HA -0.179 4.171 4.350 0.001 0.000 0.194 401 E C 1.119 177.765 176.600 0.078 0.000 0.996 401 E CA 1.026 57.469 56.400 0.072 0.000 0.840 401 E CB -0.015 29.711 29.700 0.043 0.000 0.772 401 E HN 0.039 nan 8.360 nan 0.000 0.491 402 D N 0.364 120.824 120.400 0.100 0.000 2.123 402 D HA -0.095 4.546 4.640 0.001 0.000 0.200 402 D C 1.473 177.859 176.300 0.143 0.000 0.976 402 D CA 0.734 54.795 54.000 0.102 0.000 0.831 402 D CB -0.375 40.488 40.800 0.105 0.000 0.974 402 D HN 0.242 nan 8.370 nan 0.000 0.469 403 F N 1.075 121.042 119.950 0.028 0.000 2.146 403 F HA -0.021 4.506 4.527 0.001 0.000 0.298 403 F C 2.023 177.831 175.800 0.013 0.000 1.096 403 F CA 0.938 58.958 58.000 0.032 0.000 1.275 403 F CB -0.239 38.778 39.000 0.028 0.000 1.008 403 F HN -0.108 nan 8.300 nan 0.000 0.480 404 I N -0.080 120.499 120.570 0.014 0.000 2.614 404 I HA -0.221 3.950 4.170 0.001 0.000 0.258 404 I C 2.087 178.135 176.117 -0.114 0.000 1.189 404 I CA 1.270 62.514 61.300 -0.093 0.000 1.462 404 I CB -0.372 37.642 38.000 0.022 0.000 1.092 404 I HN 0.267 nan 8.210 nan 0.000 0.442 405 E N 0.287 120.448 120.200 -0.066 0.000 2.170 405 E HA -0.135 4.215 4.350 0.001 0.000 0.191 405 E C 1.884 178.435 176.600 -0.081 0.000 0.981 405 E CA 0.582 56.950 56.400 -0.053 0.000 0.830 405 E CB 0.248 29.940 29.700 -0.013 0.000 0.775 405 E HN 0.488 nan 8.360 nan 0.000 0.470 406 E N 0.326 120.457 120.200 -0.115 0.000 2.086 406 E HA -0.053 4.297 4.350 0.001 0.000 0.190 406 E C 2.012 178.492 176.600 -0.199 0.000 0.975 406 E CA 0.626 56.951 56.400 -0.124 0.000 0.813 406 E CB 0.033 29.675 29.700 -0.097 0.000 0.768 406 E HN 0.131 nan 8.360 nan 0.000 0.457 407 A N 1.652 124.259 122.820 -0.355 0.000 2.019 407 A HA -0.236 4.084 4.320 0.001 0.000 0.219 407 A C 2.014 179.453 177.584 -0.240 0.000 1.164 407 A CA 1.522 53.319 52.037 -0.399 0.000 0.644 407 A CB -0.430 18.174 19.000 -0.660 0.000 0.805 407 A HN 0.287 nan 8.150 nan 0.000 0.449 408 E N -0.177 119.914 120.200 -0.182 0.000 2.107 408 E HA -0.101 4.249 4.350 0.001 0.000 0.191 408 E C 1.524 178.085 176.600 -0.065 0.000 0.982 408 E CA 1.459 57.794 56.400 -0.108 0.000 0.809 408 E CB -0.029 29.622 29.700 -0.082 0.000 0.756 408 E HN 0.345 nan 8.360 nan 0.000 0.459 409 V N 0.842 120.724 119.914 -0.053 0.000 2.725 409 V HA -0.110 4.010 4.120 0.001 0.000 0.247 409 V C 2.399 178.513 176.094 0.034 0.000 1.058 409 V CA 1.131 63.428 62.300 -0.005 0.000 1.080 409 V CB -0.324 31.504 31.823 0.007 0.000 0.713 409 V HN 0.321 nan 8.190 nan 0.000 0.465 410 M N -0.344 119.256 119.600 0.001 0.000 2.082 410 M HA -0.248 4.232 4.480 0.001 0.000 0.258 410 M C 2.266 178.600 176.300 0.058 0.000 1.069 410 M CA 2.131 57.462 55.300 0.051 0.000 1.102 410 M CB -0.221 32.309 32.600 -0.115 0.000 1.336 410 M HN 0.281 nan 8.290 nan 0.000 0.404 411 M N -0.915 118.668 119.600 -0.029 0.000 2.202 411 M HA -0.235 4.245 4.480 0.001 0.000 0.262 411 M C 2.004 178.316 176.300 0.020 0.000 1.063 411 M CA 1.471 56.753 55.300 -0.029 0.000 1.097 411 M CB -0.669 31.891 32.600 -0.066 0.000 1.382 411 M HN 0.093 nan 8.290 nan 0.000 0.413 412 K N 1.065 121.486 120.400 0.035 0.000 2.147 412 K HA 0.023 4.344 4.320 0.001 0.000 0.205 412 K C 0.417 177.081 176.600 0.105 0.000 1.049 412 K CA 0.780 57.099 56.287 0.052 0.000 0.936 412 K CB -0.069 32.454 32.500 0.039 0.000 0.722 412 K HN 0.245 nan 8.250 nan 0.000 0.446 413 L N 0.232 121.552 121.223 0.161 0.000 2.387 413 L HA 0.364 4.705 4.340 0.001 0.000 0.266 413 L C -0.495 176.491 176.870 0.192 0.000 1.059 413 L CA -0.807 54.191 54.840 0.265 0.000 0.801 413 L CB 1.736 43.992 42.059 0.327 0.000 1.223 413 L HN 0.105 nan 8.230 nan 0.000 0.456 414 S N -0.086 115.682 115.700 0.114 0.000 2.602 414 S HA 0.464 4.934 4.470 0.001 0.000 0.301 414 S C -1.316 172.994 174.600 -0.482 0.000 1.091 414 S CA -0.918 57.215 58.200 -0.111 0.000 0.895 414 S CB 1.132 64.307 63.200 -0.042 0.000 1.090 414 S HN 0.829 nan 8.310 nan 0.000 0.449 415 H N 1.693 120.455 119.070 -0.514 0.000 3.094 415 H HA 0.300 4.856 4.556 0.001 0.000 0.335 415 H C -3.038 172.114 175.328 -0.292 0.000 1.254 415 H CA -1.093 54.612 56.048 -0.573 0.000 1.240 415 H CB 2.008 31.206 29.762 -0.939 0.000 1.936 415 H HN 0.359 nan 8.280 nan 0.000 0.536 416 P HA -0.115 nan 4.420 nan 0.000 0.222 416 P C 0.519 177.790 177.300 -0.048 0.000 1.142 416 P CA 1.146 64.077 63.100 -0.282 0.000 0.788 416 P CB 0.338 31.817 31.700 -0.368 0.000 0.767 417 K N -1.091 119.441 120.400 0.219 0.000 2.440 417 K HA 0.285 4.606 4.320 0.001 0.000 0.206 417 K C 0.144 176.771 176.600 0.044 0.000 1.025 417 K CA -0.082 56.283 56.287 0.130 0.000 1.135 417 K CB 0.298 32.870 32.500 0.120 0.000 0.856 417 K HN 0.261 nan 8.250 nan 0.000 0.502 418 L N 0.803 122.051 121.223 0.041 0.000 2.362 418 L HA 0.377 4.717 4.340 0.001 0.000 0.275 418 L C 0.025 176.989 176.870 0.156 0.000 0.998 418 L CA -1.231 53.654 54.840 0.075 0.000 0.820 418 L CB 2.244 44.281 42.059 -0.037 0.000 1.270 418 L HN -0.309 nan 8.230 nan 0.000 0.415 419 V N 2.838 122.887 119.914 0.224 0.000 2.694 419 V HA -0.047 4.074 4.120 0.001 0.000 0.306 419 V C 0.434 176.659 176.094 0.218 0.000 1.054 419 V CA 0.115 62.507 62.300 0.153 0.000 1.161 419 V CB 0.691 32.553 31.823 0.064 0.000 0.916 419 V HN 0.758 nan 8.190 nan 0.000 0.490 420 Q N 2.481 122.349 119.800 0.114 0.000 2.260 420 Q HA 0.488 4.829 4.340 0.001 0.000 0.242 420 Q C -0.796 175.207 176.000 0.004 0.000 0.932 420 Q CA -0.828 54.994 55.803 0.032 0.000 0.891 420 Q CB 1.701 30.379 28.738 -0.100 0.000 1.222 420 Q HN 0.507 nan 8.270 nan 0.000 0.453 421 L N 1.318 122.460 121.223 -0.135 0.000 2.309 421 L HA 0.195 4.536 4.340 0.001 0.000 0.282 421 L C -0.533 176.146 176.870 -0.319 0.000 1.036 421 L CA 0.335 54.996 54.840 -0.299 0.000 0.806 421 L CB 0.886 42.733 42.059 -0.352 0.000 1.220 421 L HN 0.690 nan 8.230 nan 0.000 0.429 422 Y N 2.352 122.475 120.300 -0.295 0.000 2.441 422 Y HA 0.493 5.043 4.550 0.001 0.000 0.288 422 Y C 1.238 176.856 175.900 -0.471 0.000 1.118 422 Y CA 0.569 58.453 58.100 -0.359 0.000 1.215 422 Y CB 0.888 39.072 38.460 -0.460 0.000 1.118 422 Y HN 0.663 nan 8.280 nan 0.000 0.547 423 G N -0.652 107.969 108.800 -0.298 0.000 2.328 423 G HA2 0.398 4.358 3.960 0.001 0.000 0.295 423 G HA3 0.398 4.358 3.960 0.001 0.000 0.295 423 G C -1.961 172.782 174.900 -0.262 0.000 1.413 423 G CA -0.352 44.574 45.100 -0.290 0.000 0.817 423 G HN 0.140 nan 8.290 nan 0.000 0.546 424 V N -3.268 116.540 119.914 -0.176 0.000 2.919 424 V HA 0.837 4.958 4.120 0.001 0.000 0.316 424 V C -0.299 175.785 176.094 -0.017 0.000 1.077 424 V CA -1.116 61.126 62.300 -0.096 0.000 0.977 424 V CB 1.588 33.351 31.823 -0.099 0.000 1.039 424 V HN 1.093 nan 8.190 nan 0.000 0.441 425 C N 3.637 122.983 119.300 0.077 0.000 2.386 425 C HA 0.621 5.081 4.460 0.001 0.000 0.318 425 C C 0.907 175.977 174.990 0.133 0.000 1.128 425 C CA -0.349 58.720 59.018 0.085 0.000 1.438 425 C CB -0.474 27.317 27.740 0.085 0.000 1.987 425 C HN 0.931 nan 8.230 nan 0.000 0.426 426 L N 2.043 123.330 121.223 0.108 0.000 2.731 426 L HA 0.201 4.542 4.340 0.001 0.000 0.240 426 L C 1.176 178.085 176.870 0.065 0.000 1.120 426 L CA 0.048 54.957 54.840 0.116 0.000 0.913 426 L CB -0.248 41.885 42.059 0.124 0.000 1.213 426 L HN 0.728 nan 8.230 nan 0.000 0.515 427 E N 1.609 121.840 120.200 0.052 0.000 2.694 427 E HA -0.145 4.205 4.350 0.001 0.000 0.250 427 E C 0.545 177.160 176.600 0.026 0.000 0.963 427 E CA 0.042 56.464 56.400 0.037 0.000 0.949 427 E CB 0.543 30.266 29.700 0.038 0.000 0.911 427 E HN 0.285 nan 8.360 nan 0.000 0.500 428 Q N 2.298 122.109 119.800 0.019 0.000 2.342 428 Q HA -0.333 4.007 4.340 0.001 0.000 0.219 428 Q C 0.628 176.625 176.000 -0.005 0.000 1.030 428 Q CA 1.670 57.477 55.803 0.007 0.000 0.982 428 Q CB -0.728 28.014 28.738 0.005 0.000 1.014 428 Q HN 0.739 nan 8.270 nan 0.000 0.420 429 A N 1.788 124.607 122.820 -0.002 0.000 2.462 429 A HA 0.214 4.535 4.320 0.001 0.000 0.243 429 A C -1.912 175.657 177.584 -0.025 0.000 1.076 429 A CA -1.222 50.806 52.037 -0.014 0.000 0.773 429 A CB -0.236 18.761 19.000 -0.006 0.000 1.010 429 A HN 0.082 nan 8.150 nan 0.000 0.493 430 P HA -0.160 nan 4.420 nan 0.000 0.109 430 P C -0.038 177.218 177.300 -0.073 0.000 0.656 430 P CA 0.617 63.673 63.100 -0.073 0.000 1.148 430 P CB -0.797 30.852 31.700 -0.087 0.000 1.562 431 I N 3.051 123.554 120.570 -0.112 0.000 3.087 431 I HA -0.204 3.966 4.170 0.001 0.000 0.318 431 I C 1.266 177.270 176.117 -0.187 0.000 1.209 431 I CA 1.790 62.994 61.300 -0.161 0.000 1.460 431 I CB -0.102 37.695 38.000 -0.339 0.000 1.306 431 I HN 0.612 nan 8.210 nan 0.000 0.560 432 C N 5.509 124.810 119.300 0.002 0.000 3.306 432 C HA 0.727 5.188 4.460 0.001 0.000 0.335 432 C C -1.530 173.641 174.990 0.301 0.000 1.382 432 C CA -1.337 57.766 59.018 0.142 0.000 1.254 432 C CB 0.773 28.612 27.740 0.165 0.000 1.555 432 C HN 0.600 nan 8.230 nan 0.000 0.463 433 L N 1.870 123.253 121.223 0.268 0.000 2.365 433 L HA 0.753 5.093 4.340 0.001 0.000 0.273 433 L C -0.279 176.551 176.870 -0.067 0.000 1.000 433 L CA -0.482 54.380 54.840 0.035 0.000 0.819 433 L CB 1.981 44.025 42.059 -0.025 0.000 1.284 433 L HN 0.767 nan 8.230 nan 0.000 0.418 434 V N 4.476 124.245 119.914 -0.242 0.000 2.328 434 V HA 0.459 4.579 4.120 0.001 0.000 0.278 434 V C -0.276 175.697 176.094 -0.201 0.000 1.021 434 V CA -0.495 61.710 62.300 -0.158 0.000 0.838 434 V CB 0.604 32.286 31.823 -0.236 0.000 0.999 434 V HN 0.409 nan 8.190 nan 0.000 0.447 435 F N 2.107 122.079 119.950 0.037 0.000 2.509 435 F HA 0.504 5.032 4.527 0.001 0.000 0.334 435 F C 0.936 176.839 175.800 0.172 0.000 1.060 435 F CA -1.130 56.899 58.000 0.047 0.000 0.997 435 F CB 0.930 39.926 39.000 -0.008 0.000 1.271 435 F HN 0.608 nan 8.300 nan 0.000 0.488 436 E N 0.503 120.908 120.200 0.341 0.000 2.404 436 E HA 0.088 4.438 4.350 0.001 0.000 0.261 436 E C -1.316 175.453 176.600 0.282 0.000 1.074 436 E CA -0.382 56.213 56.400 0.325 0.000 0.917 436 E CB 0.651 30.415 29.700 0.107 0.000 0.965 436 E HN 0.459 nan 8.360 nan 0.000 0.433 437 F N 2.748 122.783 119.950 0.142 0.000 2.411 437 F HA 0.250 4.778 4.527 0.001 0.000 0.350 437 F C -0.372 175.438 175.800 0.016 0.000 1.114 437 F CA -1.058 56.971 58.000 0.047 0.000 1.135 437 F CB 1.059 40.059 39.000 0.001 0.000 1.120 437 F HN 0.370 nan 8.300 nan 0.000 0.495 438 M N 5.339 124.469 119.600 -0.784 0.000 2.094 438 M HA 0.107 4.588 4.480 0.001 0.000 0.348 438 M C 0.776 176.628 176.300 -0.746 0.000 1.267 438 M CA -0.223 54.756 55.300 -0.535 0.000 1.125 438 M CB 0.613 32.977 32.600 -0.394 0.000 1.527 438 M HN 0.619 nan 8.290 nan 0.000 0.447 439 E N 1.405 121.427 120.200 -0.296 0.000 2.527 439 E HA -0.129 4.221 4.350 0.001 0.000 0.204 439 E C 0.479 176.872 176.600 -0.345 0.000 1.132 439 E CA 1.095 57.421 56.400 -0.123 0.000 0.905 439 E CB -0.112 29.521 29.700 -0.112 0.000 0.875 439 E HN 0.442 nan 8.360 nan 0.000 0.548 440 H N -2.065 116.907 119.070 -0.162 0.000 3.367 440 H HA 0.309 4.865 4.556 0.001 0.000 0.257 440 H C 0.791 176.030 175.328 -0.148 0.000 1.201 440 H CA 0.441 56.391 56.048 -0.163 0.000 1.102 440 H CB 0.528 30.078 29.762 -0.354 0.000 1.656 440 H HN 0.195 nan 8.280 nan 0.000 0.662 441 G N 1.017 109.769 108.800 -0.080 0.000 2.698 441 G HA2 -0.280 3.680 3.960 0.001 0.000 0.233 441 G HA3 -0.280 3.680 3.960 0.001 0.000 0.233 441 G C 0.467 175.326 174.900 -0.068 0.000 1.352 441 G CA -0.356 44.705 45.100 -0.066 0.000 0.879 441 G HN 0.644 nan 8.290 nan 0.000 0.567 442 C N -0.431 118.854 119.300 -0.024 0.000 2.534 442 C HA 0.717 5.178 4.460 0.001 0.000 0.385 442 C C 2.144 177.163 174.990 0.048 0.000 1.264 442 C CA -0.051 58.957 59.018 -0.017 0.000 2.342 442 C CB 0.772 28.498 27.740 -0.024 0.000 2.564 442 C HN 1.410 nan 8.230 nan 0.000 0.603 443 L N 3.519 124.763 121.223 0.034 0.000 1.997 443 L HA -0.125 4.216 4.340 0.001 0.000 0.216 443 L C 2.891 179.827 176.870 0.110 0.000 1.074 443 L CA 3.003 57.893 54.840 0.083 0.000 0.763 443 L CB -1.325 40.750 42.059 0.027 0.000 0.890 443 L HN 1.102 nan 8.230 nan 0.000 0.434 444 S N -1.080 114.661 115.700 0.069 0.000 2.369 444 S HA -0.309 4.161 4.470 0.001 0.000 0.225 444 S C 1.882 176.537 174.600 0.093 0.000 1.043 444 S CA 1.861 60.107 58.200 0.077 0.000 1.074 444 S CB -1.004 62.236 63.200 0.067 0.000 0.962 444 S HN 0.575 nan 8.310 nan 0.000 0.433 445 D N -0.139 120.320 120.400 0.099 0.000 2.092 445 D HA -0.110 4.530 4.640 0.001 0.000 0.193 445 D C 1.759 178.148 176.300 0.149 0.000 0.994 445 D CA 1.637 55.703 54.000 0.109 0.000 0.828 445 D CB -0.575 40.287 40.800 0.103 0.000 0.963 445 D HN 0.589 nan 8.370 nan 0.000 0.450 446 Y N 0.776 121.104 120.300 0.046 0.000 2.165 446 Y HA -0.157 4.393 4.550 0.001 0.000 0.286 446 Y C 2.016 177.995 175.900 0.133 0.000 1.155 446 Y CA 1.259 59.397 58.100 0.064 0.000 1.164 446 Y CB -0.440 38.048 38.460 0.047 0.000 0.978 446 Y HN 0.008 nan 8.280 nan 0.000 0.513 447 L N -0.626 120.658 121.223 0.102 0.000 2.131 447 L HA -0.239 4.101 4.340 0.001 0.000 0.210 447 L C 2.389 179.298 176.870 0.065 0.000 1.092 447 L CA 1.398 56.273 54.840 0.060 0.000 0.759 447 L CB -0.274 41.751 42.059 -0.057 0.000 0.903 447 L HN 0.101 nan 8.230 nan 0.000 0.435 448 R N -0.579 119.941 120.500 0.032 0.000 2.062 448 R HA -0.035 4.306 4.340 0.001 0.000 0.226 448 R C 1.596 177.888 176.300 -0.012 0.000 1.125 448 R CA 1.147 57.260 56.100 0.021 0.000 0.966 448 R CB -0.903 29.418 30.300 0.035 0.000 0.861 448 R HN 0.439 nan 8.270 nan 0.000 0.433 449 T N -0.943 113.591 114.554 -0.032 0.000 2.895 449 T HA -0.110 4.241 4.350 0.001 0.000 0.386 449 T C 1.286 175.911 174.700 -0.125 0.000 1.112 449 T CA -0.308 61.758 62.100 -0.056 0.000 1.070 449 T CB 0.233 69.091 68.868 -0.016 0.000 1.319 449 T HN 0.042 nan 8.240 nan 0.000 0.519 450 Q N 0.301 120.041 119.800 -0.100 0.000 2.596 450 Q HA -0.105 4.235 4.340 0.001 0.000 0.220 450 Q C 0.159 176.020 176.000 -0.231 0.000 0.983 450 Q CA 1.119 56.850 55.803 -0.119 0.000 0.912 450 Q CB -0.249 28.454 28.738 -0.058 0.000 0.951 450 Q HN 0.461 nan 8.270 nan 0.000 0.533 451 R N -0.897 119.385 120.500 -0.363 0.000 2.651 451 R HA 0.320 4.660 4.340 0.001 0.000 0.282 451 R C 0.150 176.038 176.300 -0.688 0.000 1.565 451 R CA 0.035 55.724 56.100 -0.684 0.000 1.661 451 R CB 0.800 30.495 30.300 -1.008 0.000 1.189 451 R HN -0.024 nan 8.270 nan 0.000 0.621 452 G N 1.618 110.131 108.800 -0.478 0.000 4.543 452 G HA2 0.298 4.258 3.960 0.001 0.000 0.286 452 G HA3 0.298 4.258 3.960 0.001 0.000 0.286 452 G C -0.257 174.537 174.900 -0.176 0.000 1.112 452 G CA -0.198 44.804 45.100 -0.163 0.000 0.870 452 G HN 0.198 nan 8.290 nan 0.000 0.540 453 L N -1.530 119.407 121.223 -0.477 0.000 2.475 453 L HA 0.666 5.007 4.340 0.001 0.000 0.253 453 L C -1.130 175.549 176.870 -0.318 0.000 1.483 453 L CA -1.930 52.753 54.840 -0.262 0.000 0.869 453 L CB -1.024 40.901 42.059 -0.223 0.000 1.086 453 L HN -0.105 nan 8.230 nan 0.000 0.514 454 F N 0.156 120.057 119.950 -0.081 0.000 2.509 454 F HA 0.952 5.479 4.527 0.001 0.000 0.334 454 F C 0.870 176.649 175.800 -0.035 0.000 1.060 454 F CA -1.202 56.759 58.000 -0.065 0.000 0.997 454 F CB 1.201 40.148 39.000 -0.088 0.000 1.271 454 F HN 0.368 nan 8.300 nan 0.000 0.488 455 A N 0.107 123.051 122.820 0.208 0.000 2.312 455 A HA 0.678 4.999 4.320 0.001 0.000 0.326 455 A C 0.888 178.546 177.584 0.123 0.000 1.172 455 A CA -0.074 52.038 52.037 0.125 0.000 0.821 455 A CB 0.689 19.743 19.000 0.089 0.000 1.166 455 A HN 1.008 nan 8.150 nan 0.000 0.493 456 A N 1.143 124.040 122.820 0.127 0.000 1.948 456 A HA -0.171 4.150 4.320 0.001 0.000 0.220 456 A C 1.610 179.295 177.584 0.168 0.000 1.177 456 A CA 2.062 54.215 52.037 0.194 0.000 0.636 456 A CB -0.637 18.482 19.000 0.199 0.000 0.815 456 A HN 0.922 nan 8.150 nan 0.000 0.449 457 E N -1.226 119.042 120.200 0.113 0.000 2.209 457 E HA -0.136 4.215 4.350 0.001 0.000 0.196 457 E C 1.929 178.568 176.600 0.066 0.000 0.993 457 E CA 1.458 57.911 56.400 0.089 0.000 0.819 457 E CB -0.252 29.489 29.700 0.068 0.000 0.745 457 E HN 0.590 nan 8.360 nan 0.000 0.477 458 T N 0.924 115.513 114.554 0.058 0.000 2.809 458 T HA -0.009 4.341 4.350 0.001 0.000 0.260 458 T C 1.893 176.551 174.700 -0.069 0.000 1.039 458 T CA 0.491 62.616 62.100 0.041 0.000 1.141 458 T CB -0.054 68.889 68.868 0.126 0.000 0.869 458 T HN 0.051 nan 8.240 nan 0.000 0.437 459 L N 0.762 121.871 121.223 -0.190 0.000 2.079 459 L HA -0.089 4.252 4.340 0.001 0.000 0.210 459 L C 2.401 178.985 176.870 -0.478 0.000 1.081 459 L CA 0.825 55.346 54.840 -0.533 0.000 0.752 459 L CB -0.540 41.013 42.059 -0.843 0.000 0.896 459 L HN 0.232 nan 8.230 nan 0.000 0.433 460 L N 0.248 121.397 121.223 -0.123 0.000 2.017 460 L HA -0.089 4.251 4.340 0.001 0.000 0.208 460 L C 2.419 179.306 176.870 0.030 0.000 1.073 460 L CA 2.139 57.041 54.840 0.104 0.000 0.745 460 L CB -1.118 41.079 42.059 0.229 0.000 0.894 460 L HN 0.151 nan 8.230 nan 0.000 0.432 461 G N -0.839 107.969 108.800 0.013 0.000 2.450 461 G HA2 -0.315 3.646 3.960 0.001 0.000 0.220 461 G HA3 -0.315 3.646 3.960 0.001 0.000 0.220 461 G C 1.568 176.470 174.900 0.003 0.000 1.130 461 G CA 1.160 46.273 45.100 0.022 0.000 0.760 461 G HN 0.424 nan 8.290 nan 0.000 0.557 462 M N -0.196 119.370 119.600 -0.057 0.000 2.159 462 M HA -0.070 4.411 4.480 0.001 0.000 0.263 462 M C 2.648 178.932 176.300 -0.026 0.000 1.063 462 M CA 0.952 56.212 55.300 -0.066 0.000 1.110 462 M CB -0.343 32.164 32.600 -0.156 0.000 1.374 462 M HN 0.301 nan 8.290 nan 0.000 0.411 463 C N 0.087 119.369 119.300 -0.030 0.000 2.440 463 C HA -0.079 4.382 4.460 0.001 0.000 0.278 463 C C 2.615 177.751 174.990 0.243 0.000 1.295 463 C CA 0.474 59.545 59.018 0.089 0.000 1.738 463 C CB -0.995 26.783 27.740 0.064 0.000 1.987 463 C HN 0.516 nan 8.230 nan 0.000 0.492 464 L N 0.642 121.958 121.223 0.155 0.000 2.083 464 L HA -0.161 4.179 4.340 0.001 0.000 0.209 464 L C 2.377 179.302 176.870 0.092 0.000 1.083 464 L CA 1.433 56.353 54.840 0.133 0.000 0.752 464 L CB -0.584 41.531 42.059 0.093 0.000 0.899 464 L HN 0.364 nan 8.230 nan 0.000 0.433 465 D N -0.497 119.946 120.400 0.071 0.000 2.092 465 D HA -0.180 4.461 4.640 0.001 0.000 0.193 465 D C 2.259 178.582 176.300 0.038 0.000 0.994 465 D CA 1.488 55.517 54.000 0.048 0.000 0.828 465 D CB -0.186 40.632 40.800 0.030 0.000 0.963 465 D HN 0.115 nan 8.370 nan 0.000 0.450 466 V N 0.686 120.650 119.914 0.084 0.000 2.295 466 V HA -0.255 3.865 4.120 0.001 0.000 0.246 466 V C 2.771 178.847 176.094 -0.030 0.000 1.049 466 V CA 1.401 63.755 62.300 0.089 0.000 1.024 466 V CB -0.567 31.407 31.823 0.252 0.000 0.648 466 V HN 0.343 nan 8.190 nan 0.000 0.447 467 C N 0.031 119.354 119.300 0.038 0.000 2.413 467 C HA -0.175 4.286 4.460 0.001 0.000 0.277 467 C C 2.686 177.516 174.990 -0.266 0.000 1.265 467 C CA 1.557 60.400 59.018 -0.290 0.000 1.752 467 C CB -0.989 26.706 27.740 -0.075 0.000 1.998 467 C HN 0.657 nan 8.230 nan 0.000 0.489 468 E N -0.115 120.005 120.200 -0.134 0.000 2.031 468 E HA -0.089 4.262 4.350 0.001 0.000 0.193 468 E C 2.381 178.758 176.600 -0.372 0.000 0.994 468 E CA 1.379 57.696 56.400 -0.139 0.000 0.800 468 E CB -0.519 29.194 29.700 0.022 0.000 0.752 468 E HN 0.743 nan 8.360 nan 0.000 0.447 469 G N 1.016 109.597 108.800 -0.365 0.000 2.440 469 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 469 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 469 G C 1.479 176.095 174.900 -0.473 0.000 1.154 469 G CA 0.715 45.525 45.100 -0.483 0.000 0.767 469 G HN 0.074 nan 8.290 nan 0.000 0.552 470 M N 1.095 120.335 119.600 -0.599 0.000 2.296 470 M HA 0.122 4.603 4.480 0.001 0.000 0.265 470 M C 2.883 178.710 176.300 -0.789 0.000 1.064 470 M CA 0.897 55.618 55.300 -0.964 0.000 1.109 470 M CB -1.049 30.357 32.600 -1.990 0.000 1.396 470 M HN 0.327 nan 8.290 nan 0.000 0.430 471 A N -1.129 121.399 122.820 -0.488 0.000 1.929 471 A HA -0.186 4.134 4.320 0.001 0.000 0.216 471 A C 2.126 179.613 177.584 -0.162 0.000 1.176 471 A CA 1.014 52.941 52.037 -0.183 0.000 0.628 471 A CB -0.933 18.010 19.000 -0.096 0.000 0.816 471 A HN 0.475 nan 8.150 nan 0.000 0.444 472 Y N 0.698 120.776 120.300 -0.370 0.000 2.114 472 Y HA -0.164 4.386 4.550 0.001 0.000 0.284 472 Y C 1.961 177.717 175.900 -0.241 0.000 1.143 472 Y CA 1.893 59.805 58.100 -0.312 0.000 1.135 472 Y CB -0.325 37.838 38.460 -0.495 0.000 0.980 472 Y HN 0.205 nan 8.280 nan 0.000 0.499 473 L N 0.353 121.438 121.223 -0.231 0.000 2.042 473 L HA -0.253 4.087 4.340 0.001 0.000 0.210 473 L C 2.586 179.336 176.870 -0.200 0.000 1.076 473 L CA 2.062 56.752 54.840 -0.250 0.000 0.749 473 L CB -0.791 41.136 42.059 -0.221 0.000 0.893 473 L HN 0.374 nan 8.230 nan 0.000 0.432 474 E N 0.605 120.721 120.200 -0.140 0.000 2.058 474 E HA -0.309 4.041 4.350 0.001 0.000 0.194 474 E C 2.079 178.631 176.600 -0.081 0.000 0.997 474 E CA 1.715 58.101 56.400 -0.024 0.000 0.801 474 E CB -0.056 29.711 29.700 0.111 0.000 0.746 474 E HN 0.475 nan 8.360 nan 0.000 0.450 475 E N -0.319 119.791 120.200 -0.150 0.000 2.077 475 E HA -0.159 4.192 4.350 0.001 0.000 0.193 475 E C 1.671 178.153 176.600 -0.197 0.000 0.989 475 E CA 0.947 57.252 56.400 -0.159 0.000 0.800 475 E CB -0.143 29.447 29.700 -0.184 0.000 0.746 475 E HN 0.377 nan 8.360 nan 0.000 0.452 476 A N -0.125 122.509 122.820 -0.311 0.000 2.235 476 A HA 0.019 4.340 4.320 0.001 0.000 0.208 476 A C 1.023 178.522 177.584 -0.142 0.000 1.172 476 A CA 0.549 52.425 52.037 -0.268 0.000 0.786 476 A CB -0.649 18.115 19.000 -0.394 0.000 0.804 476 A HN 0.509 nan 8.150 nan 0.000 0.479 477 C N -1.427 117.811 119.300 -0.104 0.000 4.365 477 C HA -0.114 4.346 4.460 0.001 0.000 0.299 477 C C 0.556 175.532 174.990 -0.022 0.000 1.409 477 C CA 0.217 59.210 59.018 -0.043 0.000 2.007 477 C CB -3.218 24.503 27.740 -0.032 0.000 1.264 477 C HN 0.416 nan 8.230 nan 0.000 0.777 478 V N 2.407 122.300 119.914 -0.034 0.000 2.435 478 V HA 0.588 4.709 4.120 0.001 0.000 0.290 478 V C 0.254 176.373 176.094 0.041 0.000 1.030 478 V CA -0.414 61.885 62.300 -0.001 0.000 0.881 478 V CB 1.583 33.392 31.823 -0.024 0.000 0.983 478 V HN 0.295 nan 8.190 nan 0.000 0.445 479 I N 4.567 125.181 120.570 0.074 0.000 2.339 479 I HA 0.307 4.477 4.170 0.001 0.000 0.290 479 I C 0.141 176.350 176.117 0.154 0.000 0.994 479 I CA -0.703 60.679 61.300 0.137 0.000 1.191 479 I CB 0.900 38.995 38.000 0.159 0.000 1.343 479 I HN 0.589 nan 8.210 nan 0.000 0.458 480 H N 7.158 126.294 119.070 0.110 0.000 3.014 480 H HA 0.256 4.812 4.556 0.001 0.000 0.266 480 H C 0.609 176.020 175.328 0.137 0.000 1.455 480 H CA -0.111 56.006 56.048 0.115 0.000 1.402 480 H CB 0.339 30.166 29.762 0.107 0.000 1.626 480 H HN 0.449 nan 8.280 nan 0.000 0.520 481 R N 2.329 122.961 120.500 0.221 0.000 2.387 481 R HA -0.061 4.279 4.340 0.001 0.000 0.203 481 R C -0.211 176.278 176.300 0.316 0.000 1.121 481 R CA 0.665 56.889 56.100 0.206 0.000 1.129 481 R CB 0.122 30.263 30.300 -0.264 0.000 0.905 481 R HN 0.395 nan 8.270 nan 0.000 0.477 482 D N -0.239 120.461 120.400 0.499 0.000 3.671 482 D HA 0.018 4.658 4.640 0.001 0.000 0.291 482 D C -1.383 174.996 176.300 0.133 0.000 1.373 482 D CA -0.403 53.781 54.000 0.306 0.000 0.753 482 D CB 0.096 40.991 40.800 0.158 0.000 1.338 482 D HN -0.076 nan 8.370 nan 0.000 0.690 483 L N 1.659 122.849 121.223 -0.055 0.000 2.410 483 L HA 0.732 5.072 4.340 0.001 0.000 0.273 483 L C -0.497 176.320 176.870 -0.088 0.000 1.144 483 L CA 0.417 55.081 54.840 -0.295 0.000 0.863 483 L CB 0.545 42.523 42.059 -0.134 0.000 1.140 483 L HN 0.309 nan 8.230 nan 0.000 0.463 484 A N 3.892 126.599 122.820 -0.188 0.000 2.608 484 A HA 0.690 5.010 4.320 0.001 0.000 0.292 484 A C 0.483 178.006 177.584 -0.101 0.000 1.066 484 A CA -0.157 51.706 52.037 -0.290 0.000 0.676 484 A CB 0.563 18.983 19.000 -0.967 0.000 1.277 484 A HN 1.040 nan 8.150 nan 0.000 0.413 485 A N 0.530 123.372 122.820 0.036 0.000 1.978 485 A HA -0.154 4.166 4.320 0.001 0.000 0.220 485 A C 1.969 179.545 177.584 -0.013 0.000 1.170 485 A CA 2.203 54.264 52.037 0.041 0.000 0.636 485 A CB -0.509 18.553 19.000 0.103 0.000 0.810 485 A HN 0.975 nan 8.150 nan 0.000 0.448 486 R N -0.206 120.253 120.500 -0.069 0.000 2.127 486 R HA -0.111 4.230 4.340 0.001 0.000 0.238 486 R C 0.656 176.907 176.300 -0.082 0.000 1.134 486 R CA 1.688 57.739 56.100 -0.081 0.000 0.975 486 R CB -0.167 30.039 30.300 -0.157 0.000 0.865 486 R HN 0.455 nan 8.270 nan 0.000 0.447 487 N N -0.666 117.978 118.700 -0.094 0.000 2.251 487 N HA 0.075 4.816 4.740 0.001 0.000 0.217 487 N C -0.968 174.527 175.510 -0.024 0.000 1.124 487 N CA 0.062 53.080 53.050 -0.053 0.000 0.843 487 N CB 0.400 38.880 38.487 -0.012 0.000 1.024 487 N HN 0.127 nan 8.380 nan 0.000 0.501 488 C N 0.782 120.063 119.300 -0.032 0.000 2.391 488 C HA 0.619 5.079 4.460 0.001 0.000 0.339 488 C C 0.257 175.221 174.990 -0.043 0.000 1.205 488 C CA -0.807 58.199 59.018 -0.021 0.000 1.937 488 C CB 0.916 28.651 27.740 -0.009 0.000 2.341 488 C HN 0.178 nan 8.230 nan 0.000 0.516 489 L N 2.082 123.270 121.223 -0.058 0.000 2.354 489 L HA 0.722 5.062 4.340 0.001 0.000 0.269 489 L C -0.692 176.118 176.870 -0.101 0.000 1.005 489 L CA -0.605 54.177 54.840 -0.098 0.000 0.819 489 L CB 1.571 43.544 42.059 -0.143 0.000 1.311 489 L HN 0.324 nan 8.230 nan 0.000 0.423 490 V N 1.072 120.902 119.914 -0.139 0.000 2.370 490 V HA 0.539 4.659 4.120 0.001 0.000 0.283 490 V C 0.645 176.676 176.094 -0.104 0.000 1.023 490 V CA -0.594 61.602 62.300 -0.175 0.000 0.857 490 V CB 1.253 32.818 31.823 -0.429 0.000 0.985 490 V HN 0.859 nan 8.190 nan 0.000 0.443 491 G N 2.010 110.774 108.800 -0.060 0.000 2.476 491 G HA2 0.278 4.239 3.960 0.001 0.000 0.269 491 G HA3 0.278 4.239 3.960 0.001 0.000 0.269 491 G C 0.484 175.431 174.900 0.078 0.000 1.195 491 G CA -0.356 44.729 45.100 -0.025 0.000 0.843 491 G HN 0.853 nan 8.290 nan 0.000 0.545 492 E N 0.111 120.302 120.200 -0.016 0.000 2.516 492 E HA -0.145 4.205 4.350 0.001 0.000 0.206 492 E C 0.636 177.305 176.600 0.115 0.000 1.107 492 E CA 1.008 57.385 56.400 -0.038 0.000 0.903 492 E CB -0.012 29.639 29.700 -0.081 0.000 0.838 492 E HN 0.600 nan 8.360 nan 0.000 0.574 493 N N -0.715 118.049 118.700 0.107 0.000 2.194 493 N HA 0.029 4.770 4.740 0.001 0.000 0.231 493 N C -0.169 175.378 175.510 0.062 0.000 1.247 493 N CA -0.185 52.910 53.050 0.076 0.000 0.884 493 N CB 0.570 39.083 38.487 0.042 0.000 1.146 493 N HN 0.001 nan 8.380 nan 0.000 0.516 494 Q N -0.599 119.235 119.800 0.057 0.000 2.460 494 Q HA -0.183 4.157 4.340 0.001 0.000 0.248 494 Q C -1.101 174.894 176.000 -0.008 0.000 0.847 494 Q CA 0.279 56.073 55.803 -0.015 0.000 1.214 494 Q CB -1.164 27.601 28.738 0.045 0.000 1.523 494 Q HN 0.296 nan 8.270 nan 0.000 0.602 495 V N 1.431 121.342 119.914 -0.005 0.000 2.732 495 V HA 0.318 4.439 4.120 0.001 0.000 0.297 495 V C 0.654 176.732 176.094 -0.027 0.000 1.060 495 V CA -0.162 62.134 62.300 -0.006 0.000 1.038 495 V CB 1.412 33.234 31.823 -0.002 0.000 1.003 495 V HN 0.207 nan 8.190 nan 0.000 0.481 496 I N 4.083 124.643 120.570 -0.016 0.000 2.525 496 I HA 0.570 4.740 4.170 0.001 0.000 0.301 496 I C -0.122 175.990 176.117 -0.009 0.000 0.992 496 I CA -0.663 60.624 61.300 -0.022 0.000 1.162 496 I CB 1.689 39.680 38.000 -0.014 0.000 1.332 496 I HN 0.554 nan 8.210 nan 0.000 0.458 497 K N 3.626 124.019 120.400 -0.012 0.000 2.464 497 K HA 0.541 4.861 4.320 0.001 0.000 0.253 497 K C -1.257 175.356 176.600 0.023 0.000 0.933 497 K CA -0.748 55.543 56.287 0.007 0.000 0.801 497 K CB 3.151 35.656 32.500 0.009 0.000 1.271 497 K HN 0.230 nan 8.250 nan 0.000 0.430 498 V N 2.296 122.237 119.914 0.044 0.000 2.546 498 V HA 0.204 4.324 4.120 0.001 0.000 0.284 498 V C 0.557 176.823 176.094 0.286 0.000 1.050 498 V CA -0.018 62.347 62.300 0.107 0.000 0.981 498 V CB 1.150 32.998 31.823 0.042 0.000 0.990 498 V HN 1.004 nan 8.190 nan 0.000 0.474 499 S N 2.244 118.099 115.700 0.258 0.000 2.921 499 S HA 0.421 4.892 4.470 0.001 0.000 0.315 499 S C 0.181 174.867 174.600 0.144 0.000 1.087 499 S CA -0.113 58.172 58.200 0.141 0.000 0.877 499 S CB 1.280 64.395 63.200 -0.141 0.000 1.340 499 S HN 0.754 nan 8.310 nan 0.000 0.622 500 D N 0.551 120.832 120.400 -0.198 0.000 2.713 500 D HA -0.162 4.478 4.640 0.001 0.000 0.231 500 D C -0.365 175.766 176.300 -0.282 0.000 1.173 500 D CA 1.057 54.928 54.000 -0.215 0.000 0.628 500 D CB -1.350 39.389 40.800 -0.103 0.000 1.033 500 D HN 0.485 nan 8.370 nan 0.000 0.419 522 V N 1.336 121.386 119.914 0.227 0.000 2.324 522 V HA -0.301 3.820 4.120 0.001 0.000 0.250 522 V C 2.331 178.524 176.094 0.164 0.000 1.060 522 V CA 2.080 64.462 62.300 0.136 0.000 1.042 522 V CB -0.686 31.087 31.823 -0.083 0.000 0.650 522 V HN 0.425 nan 8.190 nan 0.000 0.450 523 K N -1.177 119.312 120.400 0.147 0.000 2.362 523 K HA -0.187 4.133 4.320 0.001 0.000 0.202 523 K C 1.621 178.184 176.600 -0.060 0.000 1.045 523 K CA 1.585 57.849 56.287 -0.038 0.000 0.936 523 K CB -0.150 32.221 32.500 -0.215 0.000 0.747 523 K HN 0.602 nan 8.250 nan 0.000 0.467 524 W N 0.070 121.562 121.300 0.320 0.000 3.008 524 W HA 0.326 4.986 4.660 0.001 0.000 0.355 524 W C -0.001 176.738 176.519 0.367 0.000 1.095 524 W CA -0.667 56.915 57.345 0.394 0.000 1.738 524 W CB 0.414 30.059 29.460 0.308 0.000 1.091 524 W HN -0.132 nan 8.180 nan 0.000 0.574 525 A N 1.702 124.752 122.820 0.383 0.000 2.366 525 A HA 0.406 4.727 4.320 0.001 0.000 0.272 525 A C 0.790 178.026 177.584 -0.580 0.000 1.135 525 A CA -0.045 52.044 52.037 0.086 0.000 0.804 525 A CB 0.323 19.456 19.000 0.222 0.000 1.064 525 A HN 0.081 nan 8.150 nan 0.000 0.499 526 S N 2.822 117.977 115.700 -0.908 0.000 2.600 526 S HA 0.315 4.785 4.470 0.001 0.000 0.265 526 S C -1.947 171.570 174.600 -1.804 0.000 1.325 526 S CA -0.746 56.418 58.200 -1.728 0.000 1.002 526 S CB 0.336 63.113 63.200 -0.706 0.000 0.921 526 S HN 0.458 nan 8.310 nan 0.000 0.554 527 P HA -0.174 nan 4.420 nan 0.000 0.215 527 P C 1.485 178.212 177.300 -0.956 0.000 1.153 527 P CA 1.360 63.366 63.100 -1.824 0.000 0.853 527 P CB -0.141 31.052 31.700 -0.844 0.000 0.788 528 E N -0.144 119.713 120.200 -0.572 0.000 2.515 528 E HA -0.074 4.276 4.350 0.001 0.000 0.201 528 E C 1.310 177.735 176.600 -0.291 0.000 1.071 528 E CA 0.858 57.119 56.400 -0.231 0.000 0.880 528 E CB -0.706 28.927 29.700 -0.112 0.000 0.828 528 E HN 0.133 nan 8.360 nan 0.000 0.540 529 V N 0.097 119.715 119.914 -0.493 0.000 2.690 529 V HA -0.028 4.092 4.120 0.001 0.000 0.240 529 V C 1.992 177.958 176.094 -0.214 0.000 1.078 529 V CA 0.636 62.674 62.300 -0.437 0.000 1.102 529 V CB -0.569 30.957 31.823 -0.495 0.000 0.800 529 V HN 0.170 nan 8.190 nan 0.000 0.479 530 F N 1.395 121.165 119.950 -0.300 0.000 2.021 530 F HA -0.308 4.219 4.527 0.001 0.000 0.297 530 F C 2.736 178.342 175.800 -0.324 0.000 1.152 530 F CA 1.822 59.657 58.000 -0.275 0.000 1.201 530 F CB -0.808 38.007 39.000 -0.308 0.000 0.951 530 F HN 0.152 nan 8.300 nan 0.000 0.504 531 S N -0.530 115.026 115.700 -0.239 0.000 2.371 531 S HA -0.087 4.383 4.470 0.001 0.000 0.224 531 S C 1.036 175.043 174.600 -0.988 0.000 1.029 531 S CA 1.161 58.894 58.200 -0.779 0.000 0.978 531 S CB -0.442 61.972 63.200 -1.311 0.000 0.833 531 S HN 0.336 nan 8.310 nan 0.000 0.466 532 F N 0.749 120.670 119.950 -0.048 0.000 2.775 532 F HA 0.374 4.901 4.527 0.001 0.000 0.313 532 F C 0.610 176.384 175.800 -0.044 0.000 1.121 532 F CA -0.579 57.397 58.000 -0.040 0.000 1.206 532 F CB -0.157 38.813 39.000 -0.049 0.000 1.052 532 F HN -0.175 nan 8.300 nan 0.000 0.524 533 S N 1.552 117.259 115.700 0.013 0.000 3.447 533 S HA -0.289 4.181 4.470 0.001 0.000 0.371 533 S C 0.374 174.977 174.600 0.005 0.000 0.951 533 S CA 0.403 58.609 58.200 0.010 0.000 1.269 533 S CB -1.205 62.111 63.200 0.194 0.000 0.919 533 S HN 0.531 nan 8.310 nan 0.000 0.516 534 R N 1.312 121.716 120.500 -0.161 0.000 2.332 534 R HA 0.372 4.712 4.340 0.001 0.000 0.306 534 R C -0.939 175.255 176.300 -0.177 0.000 1.117 534 R CA -0.405 55.660 56.100 -0.058 0.000 1.108 534 R CB 0.386 30.684 30.300 -0.003 0.000 1.126 534 R HN 0.301 nan 8.270 nan 0.000 0.548 535 Y N 1.131 121.465 120.300 0.057 0.000 2.299 535 Y HA 0.308 4.858 4.550 0.001 0.000 0.326 535 Y C 0.800 176.738 175.900 0.063 0.000 1.164 535 Y CA 0.251 58.392 58.100 0.067 0.000 1.234 535 Y CB 1.702 40.210 38.460 0.079 0.000 1.219 535 Y HN 0.545 nan 8.280 nan 0.000 0.497 536 S N -0.836 114.990 115.700 0.210 0.000 2.611 536 S HA 0.273 4.744 4.470 0.001 0.000 0.268 536 S C 0.150 174.850 174.600 0.166 0.000 1.156 536 S CA -0.656 57.632 58.200 0.147 0.000 0.817 536 S CB 1.132 64.381 63.200 0.082 0.000 1.122 536 S HN 0.435 nan 8.310 nan 0.000 0.466 537 S N 0.688 116.472 115.700 0.141 0.000 2.400 537 S HA -0.080 4.391 4.470 0.001 0.000 0.232 537 S C 1.593 176.262 174.600 0.115 0.000 1.025 537 S CA 1.526 59.836 58.200 0.183 0.000 0.993 537 S CB -0.523 62.772 63.200 0.158 0.000 0.808 537 S HN 0.646 nan 8.310 nan 0.000 0.478 538 K N 1.739 122.170 120.400 0.051 0.000 2.209 538 K HA 0.010 4.330 4.320 0.001 0.000 0.204 538 K C 2.259 178.917 176.600 0.095 0.000 1.048 538 K CA 1.249 57.545 56.287 0.014 0.000 0.940 538 K CB -0.556 31.952 32.500 0.013 0.000 0.729 538 K HN 0.514 nan 8.250 nan 0.000 0.451 539 S N 0.144 115.922 115.700 0.131 0.000 2.414 539 S HA -0.043 4.427 4.470 0.001 0.000 0.227 539 S C 1.432 176.215 174.600 0.306 0.000 1.022 539 S CA 0.705 59.005 58.200 0.167 0.000 0.958 539 S CB -0.116 63.113 63.200 0.049 0.000 0.797 539 S HN 0.153 nan 8.310 nan 0.000 0.493 540 D N 1.783 122.375 120.400 0.319 0.000 2.144 540 D HA -0.021 4.619 4.640 0.001 0.000 0.199 540 D C 2.058 178.632 176.300 0.457 0.000 0.984 540 D CA 0.748 55.015 54.000 0.444 0.000 0.834 540 D CB -0.355 40.780 40.800 0.558 0.000 0.955 540 D HN 0.266 nan 8.370 nan 0.000 0.465 541 V N 0.957 120.933 119.914 0.103 0.000 2.343 541 V HA -0.210 3.911 4.120 0.001 0.000 0.247 541 V C 2.195 178.407 176.094 0.197 0.000 1.051 541 V CA 1.320 63.526 62.300 -0.156 0.000 1.036 541 V CB -0.430 31.153 31.823 -0.400 0.000 0.654 541 V HN 0.392 nan 8.190 nan 0.000 0.451 542 W N 0.974 122.356 121.300 0.136 0.000 2.332 542 W HA -0.243 4.417 4.660 0.001 0.000 0.321 542 W C 2.663 179.401 176.519 0.366 0.000 1.219 542 W CA 2.339 59.831 57.345 0.245 0.000 1.277 542 W CB -0.781 28.792 29.460 0.189 0.000 1.161 542 W HN 0.297 nan 8.180 nan 0.000 0.476 543 S N 0.714 116.846 115.700 0.720 0.000 2.368 543 S HA -0.294 4.177 4.470 0.001 0.000 0.226 543 S C 1.611 176.555 174.600 0.573 0.000 1.044 543 S CA 1.997 60.616 58.200 0.699 0.000 1.062 543 S CB -1.203 62.359 63.200 0.604 0.000 0.931 543 S HN 0.335 nan 8.310 nan 0.000 0.440 544 F N 2.228 122.394 119.950 0.359 0.000 2.236 544 F HA -0.088 4.439 4.527 0.001 0.000 0.302 544 F C 2.089 177.987 175.800 0.163 0.000 1.073 544 F CA 1.179 59.353 58.000 0.289 0.000 1.336 544 F CB -0.827 38.405 39.000 0.387 0.000 1.040 544 F HN 0.210 nan 8.300 nan 0.000 0.507 545 G N -0.392 108.436 108.800 0.047 0.000 2.394 545 G HA2 -0.168 3.793 3.960 0.001 0.000 0.214 545 G HA3 -0.168 3.793 3.960 0.001 0.000 0.214 545 G C 1.726 176.678 174.900 0.086 0.000 1.176 545 G CA 1.002 45.908 45.100 -0.322 0.000 0.786 545 G HN 0.309 nan 8.290 nan 0.000 0.533 546 V N 1.082 121.241 119.914 0.409 0.000 2.358 546 V HA -0.111 4.010 4.120 0.001 0.000 0.246 546 V C 2.673 178.991 176.094 0.374 0.000 1.047 546 V CA 1.574 64.093 62.300 0.365 0.000 1.035 546 V CB -0.465 31.362 31.823 0.006 0.000 0.658 546 V HN 0.400 nan 8.190 nan 0.000 0.452 547 L N -1.096 120.339 121.223 0.352 0.000 2.131 547 L HA -0.197 4.144 4.340 0.001 0.000 0.210 547 L C 2.359 179.247 176.870 0.031 0.000 1.092 547 L CA 1.711 56.704 54.840 0.255 0.000 0.759 547 L CB -0.166 41.998 42.059 0.175 0.000 0.903 547 L HN 0.270 nan 8.230 nan 0.000 0.435 548 M N -1.672 117.849 119.600 -0.132 0.000 2.175 548 M HA -0.234 4.246 4.480 0.001 0.000 0.264 548 M C 2.011 178.393 176.300 0.136 0.000 1.063 548 M CA 2.055 57.269 55.300 -0.145 0.000 1.119 548 M CB -0.369 32.066 32.600 -0.275 0.000 1.377 548 M HN 0.536 nan 8.290 nan 0.000 0.415 549 W N 1.628 122.954 121.300 0.043 0.000 2.354 549 W HA -0.203 4.458 4.660 0.001 0.000 0.315 549 W C 1.920 178.461 176.519 0.037 0.000 1.206 549 W CA 1.990 59.388 57.345 0.088 0.000 1.290 549 W CB -0.227 29.299 29.460 0.109 0.000 1.152 549 W HN 0.201 nan 8.180 nan 0.000 0.489 550 E N -0.246 120.105 120.200 0.250 0.000 2.118 550 E HA -0.266 4.084 4.350 0.001 0.000 0.195 550 E C 2.112 178.600 176.600 -0.188 0.000 0.992 550 E CA 1.810 58.227 56.400 0.029 0.000 0.804 550 E CB -0.795 29.067 29.700 0.271 0.000 0.741 550 E HN 0.194 nan 8.360 nan 0.000 0.458 551 V N 0.567 120.375 119.914 -0.177 0.000 2.295 551 V HA -0.237 3.883 4.120 0.001 0.000 0.246 551 V C 1.890 177.666 176.094 -0.529 0.000 1.049 551 V CA 1.783 63.859 62.300 -0.373 0.000 1.024 551 V CB -0.413 31.150 31.823 -0.434 0.000 0.648 551 V HN 0.207 nan 8.190 nan 0.000 0.447 552 F N 0.548 120.308 119.950 -0.316 0.000 2.367 552 F HA -0.080 4.447 4.527 0.001 0.000 0.298 552 F C 2.577 178.147 175.800 -0.383 0.000 1.094 552 F CA 1.144 58.955 58.000 -0.314 0.000 1.409 552 F CB -0.346 38.504 39.000 -0.251 0.000 1.064 552 F HN 0.260 nan 8.300 nan 0.000 0.528 553 S N -0.278 115.158 115.700 -0.441 0.000 2.561 553 S HA -0.074 4.397 4.470 0.001 0.000 0.225 553 S C 0.527 174.933 174.600 -0.323 0.000 0.977 553 S CA 0.431 58.298 58.200 -0.556 0.000 0.926 553 S CB -0.542 61.868 63.200 -1.317 0.000 0.769 553 S HN 0.483 nan 8.310 nan 0.000 0.533 554 E N -0.025 120.002 120.200 -0.289 0.000 2.267 554 E HA -0.103 4.247 4.350 0.001 0.000 0.229 554 E C 0.475 177.003 176.600 -0.120 0.000 1.193 554 E CA 0.233 56.516 56.400 -0.194 0.000 0.695 554 E CB -1.876 27.789 29.700 -0.058 0.000 1.219 554 E HN 1.026 nan 8.360 nan 0.000 0.391 555 G N 0.511 109.233 108.800 -0.130 0.000 2.160 555 G HA2 -0.359 3.601 3.960 0.001 0.000 0.244 555 G HA3 -0.359 3.601 3.960 0.001 0.000 0.244 555 G C 0.092 175.000 174.900 0.012 0.000 1.022 555 G CA 0.714 45.799 45.100 -0.025 0.000 0.741 555 G HN 0.244 nan 8.290 nan 0.000 0.508 556 K N -0.506 119.855 120.400 -0.065 0.000 2.098 556 K HA 0.606 4.926 4.320 0.001 0.000 0.261 556 K C 0.897 177.667 176.600 0.283 0.000 0.987 556 K CA -0.776 55.536 56.287 0.042 0.000 0.916 556 K CB 1.020 33.475 32.500 -0.075 0.000 1.039 556 K HN 0.242 nan 8.250 nan 0.000 0.455 557 I N 5.236 125.999 120.570 0.322 0.000 2.416 557 I HA 0.126 4.296 4.170 0.001 0.000 0.288 557 I C -1.784 174.513 176.117 0.301 0.000 1.051 557 I CA -1.979 59.524 61.300 0.338 0.000 1.375 557 I CB 0.752 38.895 38.000 0.239 0.000 1.407 557 I HN 0.371 nan 8.210 nan 0.000 0.516 558 P HA 0.054 nan 4.420 nan 0.000 0.275 558 P C -0.907 176.088 177.300 -0.509 0.000 1.228 558 P CA -0.105 62.496 63.100 -0.832 0.000 0.786 558 P CB 0.322 31.316 31.700 -1.176 0.000 0.927 559 Y N -1.062 119.040 120.300 -0.331 0.000 3.001 559 Y HA -0.257 4.294 4.550 0.001 0.000 0.207 559 Y C 1.703 177.553 175.900 -0.085 0.000 1.231 559 Y CA 0.844 58.837 58.100 -0.179 0.000 1.024 559 Y CB -2.482 35.850 38.460 -0.214 0.000 1.267 559 Y HN 0.479 nan 8.280 nan 0.000 0.501 560 E N 1.490 121.735 120.200 0.075 0.000 2.017 560 E HA -0.226 4.124 4.350 0.001 0.000 0.193 560 E C 0.823 177.468 176.600 0.074 0.000 0.997 560 E CA 1.333 57.791 56.400 0.097 0.000 0.804 560 E CB -0.033 29.739 29.700 0.120 0.000 0.757 560 E HN 0.587 nan 8.360 nan 0.000 0.448 561 N N 1.478 120.213 118.700 0.059 0.000 2.878 561 N HA 0.077 4.817 4.740 0.001 0.000 0.282 561 N C -0.777 174.735 175.510 0.002 0.000 1.284 561 N CA 0.359 53.428 53.050 0.031 0.000 1.053 561 N CB 0.261 38.763 38.487 0.025 0.000 1.382 561 N HN 0.075 nan 8.380 nan 0.000 0.529 562 R N -0.434 120.068 120.500 0.004 0.000 2.651 562 R HA 0.270 4.610 4.340 0.001 0.000 0.278 562 R C -0.261 176.008 176.300 -0.052 0.000 1.010 562 R CA -0.562 55.512 56.100 -0.043 0.000 0.896 562 R CB 1.622 31.882 30.300 -0.066 0.000 1.211 562 R HN 0.167 nan 8.270 nan 0.000 0.456 563 S N 0.833 116.483 115.700 -0.082 0.000 2.669 563 S HA 0.219 4.690 4.470 0.001 0.000 0.270 563 S C 0.622 175.139 174.600 -0.138 0.000 1.225 563 S CA -0.765 57.385 58.200 -0.083 0.000 0.991 563 S CB 1.061 64.216 63.200 -0.076 0.000 0.987 563 S HN 0.550 nan 8.310 nan 0.000 0.552 564 N N 1.516 120.139 118.700 -0.130 0.000 2.120 564 N HA -0.101 4.640 4.740 0.001 0.000 0.188 564 N C 1.969 177.324 175.510 -0.259 0.000 1.024 564 N CA 1.718 54.653 53.050 -0.193 0.000 0.852 564 N CB -0.976 37.428 38.487 -0.137 0.000 1.003 564 N HN 0.766 nan 8.380 nan 0.000 0.424 565 S N 1.004 116.587 115.700 -0.195 0.000 2.383 565 S HA -0.111 4.359 4.470 0.001 0.000 0.229 565 S C 1.778 176.241 174.600 -0.229 0.000 1.030 565 S CA 0.987 59.067 58.200 -0.199 0.000 1.002 565 S CB -0.326 62.792 63.200 -0.137 0.000 0.829 565 S HN 0.413 nan 8.310 nan 0.000 0.467 566 E N 0.819 120.890 120.200 -0.215 0.000 2.047 566 E HA -0.069 4.282 4.350 0.001 0.000 0.191 566 E C 2.185 178.599 176.600 -0.311 0.000 0.987 566 E CA 1.156 57.419 56.400 -0.227 0.000 0.799 566 E CB -0.287 29.299 29.700 -0.190 0.000 0.752 566 E HN 0.340 nan 8.360 nan 0.000 0.449 567 V N 0.839 120.522 119.914 -0.386 0.000 2.295 567 V HA -0.241 3.879 4.120 0.001 0.000 0.246 567 V C 2.360 178.116 176.094 -0.563 0.000 1.049 567 V CA 1.326 63.300 62.300 -0.544 0.000 1.024 567 V CB -0.545 30.865 31.823 -0.688 0.000 0.648 567 V HN 0.136 nan 8.190 nan 0.000 0.447 568 V N -0.201 119.309 119.914 -0.674 0.000 2.324 568 V HA -0.333 3.788 4.120 0.001 0.000 0.250 568 V C 2.477 178.346 176.094 -0.375 0.000 1.060 568 V CA 2.419 64.223 62.300 -0.826 0.000 1.042 568 V CB -0.523 30.852 31.823 -0.746 0.000 0.650 568 V HN 0.630 nan 8.190 nan 0.000 0.450 569 E N -0.243 119.789 120.200 -0.281 0.000 2.015 569 E HA -0.217 4.133 4.350 0.001 0.000 0.191 569 E C 2.015 178.545 176.600 -0.118 0.000 0.991 569 E CA 1.460 57.760 56.400 -0.166 0.000 0.802 569 E CB -0.096 29.511 29.700 -0.154 0.000 0.759 569 E HN 0.644 nan 8.360 nan 0.000 0.447 570 D N 0.636 120.935 120.400 -0.168 0.000 2.106 570 D HA -0.212 4.429 4.640 0.001 0.000 0.191 570 D C 2.070 178.413 176.300 0.072 0.000 0.997 570 D CA 1.098 55.031 54.000 -0.112 0.000 0.834 570 D CB -0.433 40.160 40.800 -0.345 0.000 0.956 570 D HN 0.273 nan 8.370 nan 0.000 0.448 571 I N 1.026 121.630 120.570 0.057 0.000 2.286 571 I HA -0.236 3.934 4.170 0.001 0.000 0.248 571 I C 2.334 178.559 176.117 0.180 0.000 1.115 571 I CA 0.823 62.237 61.300 0.190 0.000 1.392 571 I CB -0.040 38.113 38.000 0.255 0.000 1.065 571 I HN -0.111 nan 8.210 nan 0.000 0.418 572 S N -0.155 115.619 115.700 0.124 0.000 2.402 572 S HA -0.162 4.309 4.470 0.001 0.000 0.229 572 S C 2.051 176.699 174.600 0.080 0.000 1.021 572 S CA 1.838 60.098 58.200 0.101 0.000 0.974 572 S CB -0.448 62.789 63.200 0.062 0.000 0.800 572 S HN 0.647 nan 8.310 nan 0.000 0.484 573 T N -1.628 112.968 114.554 0.070 0.000 3.085 573 T HA 0.334 4.685 4.350 0.001 0.000 0.263 573 T C 1.414 176.170 174.700 0.093 0.000 1.127 573 T CA 1.139 63.279 62.100 0.067 0.000 1.103 573 T CB 0.122 69.018 68.868 0.046 0.000 0.921 573 T HN 0.538 nan 8.240 nan 0.000 0.510 574 G N 0.360 109.235 108.800 0.125 0.000 2.227 574 G HA2 -0.116 3.844 3.960 0.001 0.000 0.168 574 G HA3 -0.116 3.844 3.960 0.001 0.000 0.168 574 G C -0.176 174.799 174.900 0.124 0.000 1.006 574 G CA -0.315 44.855 45.100 0.116 0.000 0.684 574 G HN 0.569 nan 8.290 nan 0.000 0.489 575 F N 2.092 122.052 119.950 0.017 0.000 2.563 575 F HA 0.702 5.230 4.527 0.001 0.000 0.363 575 F C 0.556 176.332 175.800 -0.040 0.000 1.123 575 F CA 0.054 58.052 58.000 -0.003 0.000 1.307 575 F CB 0.645 39.637 39.000 -0.013 0.000 1.115 575 F HN 0.116 nan 8.300 nan 0.000 0.592 576 R N 4.457 124.331 120.500 -1.044 0.000 2.698 576 R HA 0.464 4.805 4.340 0.001 0.000 0.275 576 R C -1.397 174.167 176.300 -1.226 0.000 1.001 576 R CA -1.002 54.536 56.100 -0.937 0.000 0.896 576 R CB 1.374 31.380 30.300 -0.490 0.000 1.218 576 R HN 0.706 nan 8.270 nan 0.000 0.462 577 L N 4.063 124.594 121.223 -1.153 0.000 2.559 577 L HA 0.042 4.383 4.340 0.001 0.000 0.282 577 L C 0.311 176.922 176.870 -0.431 0.000 1.232 577 L CA 0.113 54.339 54.840 -1.024 0.000 0.885 577 L CB -0.133 40.919 42.059 -1.677 0.000 1.131 577 L HN 0.597 nan 8.230 nan 0.000 0.498 578 Y N 1.493 121.731 120.300 -0.104 0.000 2.511 578 Y HA 0.136 4.686 4.550 0.001 0.000 0.347 578 Y C 0.345 176.246 175.900 0.002 0.000 1.257 578 Y CA -1.186 56.925 58.100 0.019 0.000 1.469 578 Y CB 0.134 38.620 38.460 0.043 0.000 1.353 578 Y HN 0.440 nan 8.280 nan 0.000 0.617 579 K N 3.249 123.511 120.400 -0.231 0.000 2.322 579 K HA 0.326 4.646 4.320 0.001 0.000 0.283 579 K C -2.673 173.931 176.600 0.006 0.000 1.042 579 K CA -1.641 54.282 56.287 -0.607 0.000 0.958 579 K CB 0.328 32.146 32.500 -1.137 0.000 0.984 579 K HN 0.523 nan 8.250 nan 0.000 0.473 580 P HA 0.080 nan 4.420 nan 0.000 0.274 580 P C -0.072 177.194 177.300 -0.056 0.000 1.231 580 P CA -0.376 62.726 63.100 0.003 0.000 0.790 580 P CB 0.688 32.283 31.700 -0.175 0.000 0.951 581 R N 2.048 122.529 120.500 -0.031 0.000 2.105 581 R HA -0.107 4.234 4.340 0.001 0.000 0.239 581 R C 1.427 177.700 176.300 -0.045 0.000 1.135 581 R CA 1.446 57.518 56.100 -0.046 0.000 0.967 581 R CB -1.265 29.014 30.300 -0.034 0.000 0.861 581 R HN 0.354 nan 8.270 nan 0.000 0.442 582 L N 1.190 122.404 121.223 -0.015 0.000 2.552 582 L HA 0.125 4.465 4.340 0.001 0.000 0.227 582 L C 0.918 177.762 176.870 -0.043 0.000 1.146 582 L CA -0.036 54.826 54.840 0.036 0.000 0.858 582 L CB -0.056 42.085 42.059 0.136 0.000 0.969 582 L HN 0.223 nan 8.230 nan 0.000 0.451 583 A N -0.040 122.657 122.820 -0.205 0.000 2.289 583 A HA 0.461 4.782 4.320 0.001 0.000 0.298 583 A C 0.579 177.985 177.584 -0.296 0.000 1.208 583 A CA -0.390 51.358 52.037 -0.482 0.000 0.845 583 A CB 0.479 19.158 19.000 -0.535 0.000 1.125 583 A HN 0.252 nan 8.150 nan 0.000 0.517 584 S N 1.514 117.049 115.700 -0.276 0.000 2.617 584 S HA 0.212 4.683 4.470 0.001 0.000 0.259 584 S C 1.415 175.938 174.600 -0.127 0.000 1.301 584 S CA 0.416 58.532 58.200 -0.140 0.000 0.984 584 S CB 0.469 63.625 63.200 -0.074 0.000 0.954 584 S HN 1.413 nan 8.310 nan 0.000 0.572 585 T N -1.650 112.842 114.554 -0.103 0.000 2.867 585 T HA -0.129 4.221 4.350 0.001 0.000 0.268 585 T C 1.537 176.144 174.700 -0.154 0.000 1.057 585 T CA 1.251 63.279 62.100 -0.121 0.000 1.136 585 T CB -0.801 67.959 68.868 -0.181 0.000 0.874 585 T HN 0.742 nan 8.240 nan 0.000 0.466 586 H N 0.452 119.490 119.070 -0.053 0.000 2.428 586 H HA 0.165 4.721 4.556 0.001 0.000 0.296 586 H C 2.496 177.771 175.328 -0.090 0.000 1.062 586 H CA 1.195 57.209 56.048 -0.056 0.000 1.350 586 H CB -0.169 29.570 29.762 -0.039 0.000 1.403 586 H HN 0.309 nan 8.280 nan 0.000 0.533 587 V N 0.670 120.562 119.914 -0.037 0.000 2.295 587 V HA -0.267 3.854 4.120 0.001 0.000 0.246 587 V C 2.247 178.264 176.094 -0.128 0.000 1.049 587 V CA 1.615 63.815 62.300 -0.167 0.000 1.024 587 V CB -0.782 30.755 31.823 -0.476 0.000 0.648 587 V HN 0.322 nan 8.190 nan 0.000 0.447 588 Y N 1.141 121.284 120.300 -0.261 0.000 2.224 588 Y HA -0.209 4.341 4.550 0.001 0.000 0.289 588 Y C 2.622 178.350 175.900 -0.288 0.000 1.146 588 Y CA 1.438 59.395 58.100 -0.239 0.000 1.182 588 Y CB -0.490 37.874 38.460 -0.159 0.000 0.983 588 Y HN 0.374 nan 8.280 nan 0.000 0.524 589 Q N -0.560 119.105 119.800 -0.224 0.000 2.061 589 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 589 Q C 2.252 177.911 176.000 -0.568 0.000 0.984 589 Q CA 1.845 57.388 55.803 -0.432 0.000 0.846 589 Q CB -0.180 28.430 28.738 -0.213 0.000 0.902 589 Q HN 0.448 nan 8.270 nan 0.000 0.421 590 I N 0.236 120.653 120.570 -0.256 0.000 2.226 590 I HA -0.272 3.898 4.170 0.001 0.000 0.245 590 I C 2.308 178.210 176.117 -0.359 0.000 1.100 590 I CA 1.300 62.505 61.300 -0.158 0.000 1.374 590 I CB -0.423 37.554 38.000 -0.038 0.000 1.057 590 I HN 0.347 nan 8.210 nan 0.000 0.413 591 M N 0.342 119.642 119.600 -0.501 0.000 2.117 591 M HA -0.206 4.275 4.480 0.001 0.000 0.262 591 M C 1.960 177.468 176.300 -1.320 0.000 1.065 591 M CA 1.709 56.434 55.300 -0.959 0.000 1.114 591 M CB -0.381 31.702 32.600 -0.861 0.000 1.361 591 M HN 0.217 nan 8.290 nan 0.000 0.408 592 N N -0.856 117.313 118.700 -0.886 0.000 2.331 592 N HA -0.125 4.616 4.740 0.001 0.000 0.180 592 N C 1.422 176.698 175.510 -0.391 0.000 1.019 592 N CA 0.997 53.704 53.050 -0.572 0.000 0.881 592 N CB -0.246 37.903 38.487 -0.563 0.000 0.972 592 N HN 0.461 nan 8.380 nan 0.000 0.435 593 H N -0.507 118.369 119.070 -0.324 0.000 2.495 593 H HA 0.102 4.658 4.556 0.001 0.000 0.287 593 H C 1.968 177.151 175.328 -0.243 0.000 1.033 593 H CA 0.254 56.175 56.048 -0.212 0.000 1.307 593 H CB -0.271 29.394 29.762 -0.162 0.000 1.401 593 H HN 0.224 nan 8.280 nan 0.000 0.555 594 C N -0.273 118.836 119.300 -0.319 0.000 2.468 594 C HA -0.059 4.401 4.460 0.001 0.000 0.277 594 C C 1.479 176.209 174.990 -0.434 0.000 1.400 594 C CA -0.060 58.731 59.018 -0.378 0.000 1.770 594 C CB -0.830 26.579 27.740 -0.552 0.000 1.905 594 C HN 0.621 nan 8.230 nan 0.000 0.519 595 W N 1.488 122.469 121.300 -0.531 0.000 3.151 595 W HA 0.302 4.962 4.660 0.001 0.000 0.424 595 W C 0.508 176.854 176.519 -0.288 0.000 1.012 595 W CA -0.777 55.989 57.345 -0.965 0.000 2.018 595 W CB -0.753 28.104 29.460 -1.005 0.000 1.087 595 W HN 0.210 nan 8.180 nan 0.000 0.740 596 K N 0.813 121.291 120.400 0.130 0.000 2.230 596 K HA -0.008 4.312 4.320 0.001 0.000 0.253 596 K C 1.302 178.121 176.600 0.365 0.000 1.008 596 K CA 0.103 56.506 56.287 0.195 0.000 0.910 596 K CB 1.239 33.815 32.500 0.127 0.000 0.994 596 K HN 0.056 nan 8.250 nan 0.000 0.495 597 E N 1.400 121.751 120.200 0.251 0.000 2.072 597 E HA -0.101 4.249 4.350 0.001 0.000 0.190 597 E C 0.003 176.675 176.600 0.120 0.000 0.982 597 E CA 0.998 57.518 56.400 0.201 0.000 0.803 597 E CB 0.215 29.986 29.700 0.118 0.000 0.755 597 E HN 0.320 nan 8.360 nan 0.000 0.453 598 R N 1.756 122.314 120.500 0.098 0.000 2.202 598 R HA 0.115 4.455 4.340 0.001 0.000 0.334 598 R C -1.646 174.690 176.300 0.060 0.000 1.036 598 R CA -1.491 54.642 56.100 0.055 0.000 0.878 598 R CB 0.731 31.052 30.300 0.035 0.000 1.067 598 R HN -0.027 nan 8.270 nan 0.000 0.457 599 P HA -0.312 nan 4.420 nan 0.000 0.218 599 P C 0.671 177.982 177.300 0.018 0.000 1.154 599 P CA 1.621 64.745 63.100 0.039 0.000 0.872 599 P CB 0.190 31.898 31.700 0.013 0.000 0.790 600 E N 0.299 120.504 120.200 0.007 0.000 2.085 600 E HA -0.209 4.142 4.350 0.001 0.000 0.194 600 E C 1.168 177.761 176.600 -0.012 0.000 0.994 600 E CA 1.219 57.615 56.400 -0.006 0.000 0.801 600 E CB -1.074 28.621 29.700 -0.008 0.000 0.743 600 E HN 0.293 nan 8.360 nan 0.000 0.453 601 D N 1.021 121.422 120.400 0.002 0.000 2.363 601 D HA 0.024 4.664 4.640 0.001 0.000 0.226 601 D C 0.242 176.532 176.300 -0.018 0.000 1.020 601 D CA 0.360 54.356 54.000 -0.007 0.000 0.892 601 D CB 0.034 40.842 40.800 0.014 0.000 0.900 601 D HN 0.167 nan 8.370 nan 0.000 0.531 602 R N 1.648 122.142 120.500 -0.011 0.000 2.404 602 R HA 0.290 4.631 4.340 0.001 0.000 0.291 602 R C -2.261 173.987 176.300 -0.086 0.000 1.025 602 R CA -1.523 54.556 56.100 -0.035 0.000 0.991 602 R CB 0.812 31.107 30.300 -0.009 0.000 1.053 602 R HN -0.033 nan 8.270 nan 0.000 0.479 603 P HA 0.052 nan 4.420 nan 0.000 0.271 603 P C -0.832 176.355 177.300 -0.188 0.000 1.218 603 P CA -0.178 62.842 63.100 -0.134 0.000 0.780 603 P CB 0.958 32.584 31.700 -0.123 0.000 0.901 604 A N 2.197 124.924 122.820 -0.156 0.000 2.313 604 A HA 0.266 4.586 4.320 0.001 0.000 0.261 604 A C 1.090 178.553 177.584 -0.202 0.000 1.090 604 A CA -0.426 51.504 52.037 -0.179 0.000 0.807 604 A CB -0.530 18.424 19.000 -0.076 0.000 1.055 604 A HN 0.521 nan 8.150 nan 0.000 0.492 605 F N 0.757 120.637 119.950 -0.117 0.000 2.202 605 F HA -0.259 4.268 4.527 0.001 0.000 0.301 605 F C 2.863 178.575 175.800 -0.147 0.000 1.082 605 F CA 2.051 59.938 58.000 -0.189 0.000 1.313 605 F CB -0.033 38.834 39.000 -0.220 0.000 1.024 605 F HN 0.680 nan 8.300 nan 0.000 0.495 606 S N 0.304 116.048 115.700 0.074 0.000 2.368 606 S HA -0.278 4.192 4.470 0.001 0.000 0.225 606 S C 1.936 176.540 174.600 0.005 0.000 1.030 606 S CA 1.258 59.474 58.200 0.027 0.000 0.999 606 S CB -0.594 62.613 63.200 0.011 0.000 0.844 606 S HN 0.358 nan 8.310 nan 0.000 0.459 607 R N 1.152 121.641 120.500 -0.017 0.000 2.090 607 R HA 0.217 4.557 4.340 0.001 0.000 0.228 607 R C 2.329 178.618 176.300 -0.018 0.000 1.110 607 R CA 1.047 57.130 56.100 -0.027 0.000 0.973 607 R CB -0.745 29.523 30.300 -0.052 0.000 0.869 607 R HN 0.473 nan 8.270 nan 0.000 0.440 608 L N 0.072 121.280 121.223 -0.025 0.000 1.989 608 L HA -0.215 4.126 4.340 0.001 0.000 0.211 608 L C 2.103 178.998 176.870 0.041 0.000 1.071 608 L CA 1.029 55.872 54.840 0.005 0.000 0.749 608 L CB -0.578 41.466 42.059 -0.026 0.000 0.890 608 L HN 0.288 nan 8.230 nan 0.000 0.431 609 L N 0.088 121.331 121.223 0.033 0.000 2.011 609 L HA -0.328 4.012 4.340 0.001 0.000 0.225 609 L C 2.712 179.605 176.870 0.038 0.000 1.084 609 L CA 2.001 56.864 54.840 0.038 0.000 0.791 609 L CB -0.691 41.382 42.059 0.023 0.000 0.898 609 L HN 0.141 nan 8.230 nan 0.000 0.440 610 R N -1.207 119.306 120.500 0.023 0.000 2.083 610 R HA -0.174 4.166 4.340 0.001 0.000 0.237 610 R C 2.284 178.593 176.300 0.015 0.000 1.137 610 R CA 1.771 57.879 56.100 0.015 0.000 0.951 610 R CB -0.374 29.927 30.300 0.003 0.000 0.851 610 R HN 0.552 nan 8.270 nan 0.000 0.434 611 Q N 0.038 119.848 119.800 0.017 0.000 2.061 611 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 611 Q C 2.163 178.184 176.000 0.034 0.000 0.984 611 Q CA 1.472 57.287 55.803 0.019 0.000 0.846 611 Q CB -0.169 28.586 28.738 0.029 0.000 0.902 611 Q HN 0.362 nan 8.270 nan 0.000 0.421 612 L N -0.084 121.178 121.223 0.066 0.000 2.093 612 L HA -0.151 4.190 4.340 0.001 0.000 0.208 612 L C 2.488 179.395 176.870 0.062 0.000 1.085 612 L CA 0.822 55.715 54.840 0.089 0.000 0.755 612 L CB -0.593 41.550 42.059 0.140 0.000 0.904 612 L HN 0.211 nan 8.230 nan 0.000 0.435 613 A N -0.180 122.668 122.820 0.047 0.000 1.972 613 A HA -0.206 4.115 4.320 0.001 0.000 0.219 613 A C 2.183 179.776 177.584 0.015 0.000 1.169 613 A CA 1.512 53.568 52.037 0.033 0.000 0.635 613 A CB -0.332 18.684 19.000 0.027 0.000 0.810 613 A HN 0.428 nan 8.150 nan 0.000 0.446 614 E N -0.294 119.907 120.200 0.001 0.000 2.047 614 E HA -0.048 4.303 4.350 0.001 0.000 0.191 614 E C 0.993 177.571 176.600 -0.038 0.000 0.987 614 E CA 0.779 57.164 56.400 -0.025 0.000 0.799 614 E CB -0.192 29.483 29.700 -0.042 0.000 0.752 614 E HN 0.608 nan 8.360 nan 0.000 0.449 615 I N 0.800 121.354 120.570 -0.028 0.000 3.518 615 I HA -0.070 4.100 4.170 0.001 0.000 0.305 615 I C 0.990 177.117 176.117 0.016 0.000 1.204 615 I CA 0.088 61.373 61.300 -0.025 0.000 1.211 615 I CB -0.249 37.755 38.000 0.006 0.000 1.018 615 I HN 0.059 nan 8.210 nan 0.000 0.500 616 A N 0.300 123.129 122.820 0.015 0.000 2.551 616 A HA 0.253 4.574 4.320 0.001 0.000 0.252 616 A C 0.560 178.156 177.584 0.019 0.000 1.199 616 A CA -0.185 51.871 52.037 0.032 0.000 0.972 616 A CB 0.542 19.566 19.000 0.040 0.000 1.153 616 A HN 0.429 nan 8.150 nan 0.000 0.559 617 E N 0.000 120.201 120.200 0.001 0.000 2.725 617 E HA 0.000 4.350 4.350 0.001 0.000 0.291 617 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 617 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 617 E HN 0.000 nan 8.360 nan 0.000 0.440