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 2e3m_1_A DATA FIRST_RESID 362 DATA SEQUENCE VGTHRFVQKV EEMVQNHMTY SLQDVGGDAN WQLVVEEGEM KVYRREVEEN DATA SEQUENCE GIVLDPLKAT HAVKGVTGHE VCNYFWNVDV RNDWETTIEN FHVVETLADN DATA SEQUENCE AIIIYQTHKR VWPASQRDVL YLSVIRKIPA LTENDPETWI VCNFSVDHDS DATA SEQUENCE APLNNRCVRA KINVAMICQT LVSPPEGNQE ISRDNILCKI TYVANVNPGG DATA SEQUENCE WAPASVLRAV AKREYPKFLK RFTSYVQEKT AGKPILF 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 362 V HA 0.000 nan 4.120 nan 0.000 0.244 362 V C 0.000 176.106 176.094 0.019 0.000 1.182 362 V CA 0.000 62.305 62.300 0.008 0.000 1.235 362 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 363 G N 2.148 110.971 108.800 0.040 0.000 2.494 363 G HA2 0.585 4.548 3.960 0.006 0.000 0.270 363 G HA3 0.585 4.548 3.960 0.006 0.000 0.270 363 G C 0.716 175.608 174.900 -0.013 0.000 1.423 363 G CA 0.528 45.664 45.100 0.059 0.000 1.055 363 G HN 1.200 nan 8.290 nan 0.000 0.536 364 T N -3.597 110.956 114.554 -0.002 0.000 3.130 364 T HA 0.175 4.528 4.350 0.006 0.000 0.288 364 T C 0.542 175.223 174.700 -0.032 0.000 0.936 364 T CA 0.314 62.395 62.100 -0.031 0.000 0.897 364 T CB -0.585 68.295 68.868 0.020 0.000 1.178 364 T HN 0.871 nan 8.240 nan 0.000 0.543 365 H N 1.742 120.858 119.070 0.078 0.000 2.871 365 H HA 0.362 4.920 4.556 0.004 0.000 0.377 365 H C 1.935 177.307 175.328 0.075 0.000 1.307 365 H CA -0.069 56.034 56.048 0.092 0.000 1.449 365 H CB 0.652 30.500 29.762 0.143 0.000 1.452 365 H HN 0.174 nan 8.280 nan 0.000 0.619 366 R N 0.002 120.605 120.500 0.172 0.000 2.152 366 R HA -0.105 4.238 4.340 0.006 0.000 0.232 366 R C 0.285 176.514 176.300 -0.118 0.000 1.117 366 R CA 1.470 57.541 56.100 -0.048 0.000 0.981 366 R CB -0.238 29.970 30.300 -0.153 0.000 0.870 366 R HN 0.531 nan 8.270 nan 0.000 0.451 367 F N 0.518 120.635 119.950 0.278 0.000 2.664 367 F HA 0.184 4.716 4.527 0.009 0.000 0.301 367 F C 1.689 177.557 175.800 0.113 0.000 1.126 367 F CA -0.347 57.819 58.000 0.277 0.000 1.373 367 F CB 0.650 39.930 39.000 0.466 0.000 1.042 367 F HN -0.172 nan 8.300 nan 0.000 0.535 368 V N -0.184 119.649 119.914 -0.135 0.000 2.427 368 V HA -0.263 3.861 4.120 0.006 0.000 0.248 368 V C 2.058 178.154 176.094 0.004 0.000 1.051 368 V CA 2.052 64.224 62.300 -0.214 0.000 1.048 368 V CB -0.089 31.519 31.823 -0.358 0.000 0.666 368 V HN 0.395 nan 8.190 nan 0.000 0.456 369 Q N -0.761 119.049 119.800 0.017 0.000 2.123 369 Q HA -0.169 4.175 4.340 0.006 0.000 0.199 369 Q C 2.296 178.325 176.000 0.049 0.000 0.966 369 Q CA 1.180 56.997 55.803 0.023 0.000 0.845 369 Q CB -0.147 28.593 28.738 0.004 0.000 0.907 369 Q HN 0.470 nan 8.270 nan 0.000 0.439 370 K N 0.650 121.115 120.400 0.108 0.000 2.228 370 K HA -0.054 4.269 4.320 0.006 0.000 0.202 370 K C 1.939 178.541 176.600 0.003 0.000 1.051 370 K CA 0.434 56.757 56.287 0.061 0.000 0.960 370 K CB 0.234 32.825 32.500 0.151 0.000 0.743 370 K HN 0.029 nan 8.250 nan 0.000 0.458 371 V N 1.795 121.840 119.914 0.218 0.000 2.295 371 V HA -0.215 3.909 4.120 0.006 0.000 0.246 371 V C 2.199 178.369 176.094 0.126 0.000 1.049 371 V CA 1.761 64.230 62.300 0.281 0.000 1.024 371 V CB -0.279 31.786 31.823 0.404 0.000 0.648 371 V HN 0.317 nan 8.190 nan 0.000 0.447 372 E N -0.466 119.783 120.200 0.082 0.000 2.152 372 E HA -0.179 4.174 4.350 0.006 0.000 0.192 372 E C 2.187 178.795 176.600 0.014 0.000 0.983 372 E CA 0.947 57.374 56.400 0.045 0.000 0.818 372 E CB -0.082 29.633 29.700 0.025 0.000 0.758 372 E HN 0.707 nan 8.360 nan 0.000 0.467 373 E N -0.160 120.031 120.200 -0.015 0.000 2.046 373 E HA -0.117 4.236 4.350 0.006 0.000 0.190 373 E C 1.956 178.508 176.600 -0.081 0.000 0.982 373 E CA 0.606 56.980 56.400 -0.043 0.000 0.800 373 E CB 0.132 29.798 29.700 -0.056 0.000 0.756 373 E HN 0.066 nan 8.360 nan 0.000 0.449 374 M N 0.494 120.000 119.600 -0.156 0.000 2.080 374 M HA -0.165 4.319 4.480 0.006 0.000 0.260 374 M C 2.449 178.763 176.300 0.023 0.000 1.068 374 M CA 1.035 56.226 55.300 -0.182 0.000 1.109 374 M CB -1.022 31.346 32.600 -0.385 0.000 1.342 374 M HN 0.102 nan 8.290 nan 0.000 0.405 375 V N 0.355 120.330 119.914 0.102 0.000 2.332 375 V HA -0.283 3.840 4.120 0.006 0.000 0.248 375 V C 2.546 178.705 176.094 0.109 0.000 1.055 375 V CA 2.131 64.523 62.300 0.153 0.000 1.038 375 V CB -0.784 31.106 31.823 0.112 0.000 0.651 375 V HN 0.468 nan 8.190 nan 0.000 0.450 376 Q N 0.214 120.046 119.800 0.052 0.000 2.123 376 Q HA -0.127 4.216 4.340 0.006 0.000 0.199 376 Q C 1.948 177.983 176.000 0.057 0.000 0.966 376 Q CA 1.685 57.510 55.803 0.038 0.000 0.845 376 Q CB -0.319 28.430 28.738 0.017 0.000 0.907 376 Q HN 0.638 nan 8.270 nan 0.000 0.439 377 N N -0.461 118.263 118.700 0.041 0.000 2.142 377 N HA -0.136 4.608 4.740 0.006 0.000 0.186 377 N C 1.526 177.109 175.510 0.122 0.000 1.023 377 N CA 1.340 54.456 53.050 0.109 0.000 0.852 377 N CB -0.403 38.037 38.487 -0.078 0.000 0.998 377 N HN 0.409 nan 8.380 nan 0.000 0.424 378 H N 0.488 119.622 119.070 0.106 0.000 2.290 378 H HA -0.029 4.530 4.556 0.005 0.000 0.298 378 H C 1.973 177.333 175.328 0.054 0.000 1.087 378 H CA 1.153 57.250 56.048 0.080 0.000 1.291 378 H CB -0.205 29.590 29.762 0.055 0.000 1.369 378 H HN 0.146 nan 8.280 nan 0.000 0.492 379 M N 0.372 120.065 119.600 0.154 0.000 2.108 379 M HA -0.150 4.333 4.480 0.006 0.000 0.257 379 M C 2.241 178.542 176.300 0.002 0.000 1.071 379 M CA 1.631 56.966 55.300 0.058 0.000 1.093 379 M CB -1.406 31.210 32.600 0.026 0.000 1.345 379 M HN 0.241 nan 8.290 nan 0.000 0.403 380 T N -1.499 113.038 114.554 -0.028 0.000 2.894 380 T HA -0.049 4.304 4.350 0.006 0.000 0.258 380 T C 1.659 176.183 174.700 -0.294 0.000 1.043 380 T CA 1.046 63.029 62.100 -0.196 0.000 1.141 380 T CB -0.234 68.445 68.868 -0.315 0.000 0.873 380 T HN 0.298 nan 8.240 nan 0.000 0.449 381 Y N 0.928 121.220 120.300 -0.014 0.000 2.500 381 Y HA 0.268 4.821 4.550 0.005 0.000 0.284 381 Y C 2.768 178.663 175.900 -0.009 0.000 1.118 381 Y CA 0.157 58.250 58.100 -0.012 0.000 1.241 381 Y CB 0.068 38.519 38.460 -0.016 0.000 1.171 381 Y HN 0.064 nan 8.280 nan 0.000 0.540 382 S N 0.048 115.850 115.700 0.169 0.000 2.527 382 S HA 0.045 4.518 4.470 0.006 0.000 0.222 382 S C 1.634 176.232 174.600 -0.004 0.000 0.985 382 S CA 0.629 58.893 58.200 0.106 0.000 0.921 382 S CB -0.122 63.206 63.200 0.215 0.000 0.772 382 S HN 0.328 nan 8.310 nan 0.000 0.529 383 L N 0.571 121.787 121.223 -0.011 0.000 2.529 383 L HA 0.190 4.533 4.340 0.006 0.000 0.223 383 L C 0.631 177.447 176.870 -0.090 0.000 1.113 383 L CA 0.050 54.861 54.840 -0.048 0.000 0.861 383 L CB -0.215 41.827 42.059 -0.028 0.000 1.012 383 L HN 0.199 nan 8.230 nan 0.000 0.461 384 Q N 1.348 121.090 119.800 -0.097 0.000 2.304 384 Q HA -0.114 4.229 4.340 0.006 0.000 0.315 384 Q C -0.086 175.795 176.000 -0.199 0.000 1.075 384 Q CA 0.516 56.246 55.803 -0.122 0.000 0.988 384 Q CB 0.312 28.995 28.738 -0.092 0.000 1.146 384 Q HN 0.027 nan 8.270 nan 0.000 0.383 385 D N 2.148 122.440 120.400 -0.180 0.000 2.417 385 D HA 0.202 4.846 4.640 0.006 0.000 0.250 385 D C -0.620 175.488 176.300 -0.320 0.000 1.166 385 D CA -0.296 53.564 54.000 -0.233 0.000 0.881 385 D CB 0.525 41.236 40.800 -0.148 0.000 1.164 385 D HN 0.255 nan 8.370 nan 0.000 0.467 386 V N 1.021 120.611 119.914 -0.540 0.000 3.284 386 V HA 0.896 5.019 4.120 0.006 0.000 0.309 386 V C 1.537 177.321 176.094 -0.517 0.000 1.190 386 V CA 0.024 61.916 62.300 -0.680 0.000 1.038 386 V CB 0.711 31.726 31.823 -1.347 0.000 1.198 386 V HN 0.822 nan 8.190 nan 0.000 0.465 387 G N 0.467 109.128 108.800 -0.232 0.000 3.548 387 G HA2 -0.281 3.682 3.960 0.006 0.000 0.224 387 G HA3 -0.281 3.682 3.960 0.006 0.000 0.224 387 G C 1.333 176.293 174.900 0.099 0.000 1.351 387 G CA 0.690 45.875 45.100 0.142 0.000 0.905 387 G HN 2.173 nan 8.290 nan 0.000 0.561 388 G N 0.896 109.705 108.800 0.016 0.000 2.657 388 G HA2 0.205 4.169 3.960 0.006 0.000 0.210 388 G HA3 0.205 4.169 3.960 0.006 0.000 0.210 388 G C 0.357 175.268 174.900 0.017 0.000 1.145 388 G CA 1.377 46.484 45.100 0.012 0.000 0.776 388 G HN 0.791 nan 8.290 nan 0.000 0.540 389 D N -1.001 119.423 120.400 0.040 0.000 2.502 389 D HA 0.530 5.173 4.640 0.006 0.000 0.249 389 D C 0.826 177.233 176.300 0.177 0.000 1.092 389 D CA -0.343 53.717 54.000 0.100 0.000 0.839 389 D CB 1.735 42.600 40.800 0.108 0.000 1.264 389 D HN -0.081 nan 8.370 nan 0.000 0.511 390 A N 3.940 126.844 122.820 0.140 0.000 2.178 390 A HA -0.021 4.302 4.320 0.006 0.000 0.211 390 A C 1.434 179.084 177.584 0.111 0.000 1.157 390 A CA 0.298 52.404 52.037 0.115 0.000 0.780 390 A CB -0.087 18.956 19.000 0.072 0.000 0.828 390 A HN 0.596 nan 8.150 nan 0.000 0.476 391 N N -1.174 117.602 118.700 0.128 0.000 2.463 391 N HA -0.027 4.716 4.740 0.006 0.000 0.181 391 N C -0.529 174.945 175.510 -0.060 0.000 1.078 391 N CA 0.438 53.498 53.050 0.016 0.000 0.902 391 N CB 0.051 38.517 38.487 -0.034 0.000 0.970 391 N HN 0.598 nan 8.380 nan 0.000 0.451 392 W N 1.936 123.257 121.300 0.035 0.000 2.512 392 W HA 0.336 4.999 4.660 0.005 0.000 0.335 392 W C 0.311 176.902 176.519 0.120 0.000 1.088 392 W CA -0.733 56.655 57.345 0.071 0.000 1.236 392 W CB 0.777 30.270 29.460 0.055 0.000 1.307 392 W HN -0.111 nan 8.180 nan 0.000 0.567 393 Q N 1.852 121.869 119.800 0.362 0.000 2.375 393 Q HA 0.570 4.914 4.340 0.006 0.000 0.271 393 Q C -1.240 174.901 176.000 0.235 0.000 1.074 393 Q CA -1.298 54.666 55.803 0.268 0.000 0.808 393 Q CB 2.082 30.895 28.738 0.124 0.000 1.327 393 Q HN 0.448 nan 8.270 nan 0.000 0.441 394 L N 4.214 125.484 121.223 0.080 0.000 2.485 394 L HA 0.059 4.403 4.340 0.006 0.000 0.279 394 L C 0.293 177.079 176.870 -0.140 0.000 1.124 394 L CA 0.470 55.146 54.840 -0.274 0.000 0.888 394 L CB 0.976 42.836 42.059 -0.331 0.000 1.217 394 L HN 0.785 nan 8.230 nan 0.000 0.464 395 V N 3.410 123.253 119.914 -0.118 0.000 3.621 395 V HA 0.390 4.513 4.120 0.006 0.000 0.263 395 V C 0.396 176.452 176.094 -0.064 0.000 1.272 395 V CA 0.244 62.513 62.300 -0.052 0.000 1.080 395 V CB 0.370 32.193 31.823 0.000 0.000 0.816 395 V HN 0.365 nan 8.190 nan 0.000 0.451 396 V N 0.753 120.603 119.914 -0.107 0.000 2.851 396 V HA 0.598 4.721 4.120 0.006 0.000 0.307 396 V C -1.090 174.920 176.094 -0.140 0.000 1.129 396 V CA -0.474 61.771 62.300 -0.092 0.000 0.932 396 V CB 2.161 33.954 31.823 -0.049 0.000 1.024 396 V HN 0.516 nan 8.190 nan 0.000 0.426 397 E N 2.713 122.843 120.200 -0.116 0.000 2.292 397 E HA 0.714 5.068 4.350 0.006 0.000 0.272 397 E C -1.443 175.098 176.600 -0.098 0.000 0.881 397 E CA -0.549 55.776 56.400 -0.125 0.000 0.754 397 E CB 2.563 32.191 29.700 -0.120 0.000 1.201 397 E HN 0.808 nan 8.360 nan 0.000 0.425 398 E N 3.092 123.224 120.200 -0.114 0.000 2.406 398 E HA 0.384 4.737 4.350 0.006 0.000 0.297 398 E C 0.197 176.734 176.600 -0.105 0.000 0.917 398 E CA 0.234 56.578 56.400 -0.093 0.000 0.795 398 E CB 0.951 30.598 29.700 -0.088 0.000 1.285 398 E HN 0.793 nan 8.360 nan 0.000 0.400 399 G N 4.223 112.986 108.800 -0.062 0.000 2.690 399 G HA2 -0.384 3.579 3.960 0.006 0.000 0.334 399 G HA3 -0.384 3.579 3.960 0.006 0.000 0.334 399 G C 0.638 175.506 174.900 -0.052 0.000 1.250 399 G CA 0.810 45.887 45.100 -0.038 0.000 0.994 399 G HN 0.614 nan 8.290 nan 0.000 0.549 400 E N 0.568 120.743 120.200 -0.042 0.000 2.472 400 E HA 0.207 4.560 4.350 0.006 0.000 0.196 400 E C 1.407 177.904 176.600 -0.170 0.000 1.033 400 E CA 0.006 56.396 56.400 -0.016 0.000 0.886 400 E CB 0.242 30.032 29.700 0.150 0.000 0.944 400 E HN 0.557 nan 8.360 nan 0.000 0.492 401 M N 1.471 120.803 119.600 -0.447 0.000 2.180 401 M HA 0.149 4.633 4.480 0.006 0.000 0.358 401 M C -0.670 175.474 176.300 -0.260 0.000 1.233 401 M CA 0.175 55.129 55.300 -0.577 0.000 1.114 401 M CB 0.545 32.672 32.600 -0.787 0.000 1.594 401 M HN -0.364 nan 8.290 nan 0.000 0.467 402 K N 4.486 124.785 120.400 -0.169 0.000 2.463 402 K HA 0.521 4.844 4.320 0.006 0.000 0.255 402 K C -1.690 174.827 176.600 -0.139 0.000 0.942 402 K CA -0.690 55.492 56.287 -0.175 0.000 0.814 402 K CB 2.304 34.759 32.500 -0.076 0.000 1.122 402 K HN 0.516 nan 8.250 nan 0.000 0.425 403 V N 4.569 124.356 119.914 -0.212 0.000 2.384 403 V HA 0.370 4.493 4.120 0.006 0.000 0.287 403 V C -0.921 175.089 176.094 -0.141 0.000 1.020 403 V CA -0.831 61.431 62.300 -0.063 0.000 0.850 403 V CB 0.408 32.228 31.823 -0.005 0.000 0.987 403 V HN 0.594 nan 8.190 nan 0.000 0.436 404 Y N 3.916 124.266 120.300 0.084 0.000 2.446 404 Y HA 0.749 5.302 4.550 0.006 0.000 0.338 404 Y C 0.419 176.506 175.900 0.312 0.000 1.055 404 Y CA -0.809 57.403 58.100 0.186 0.000 1.101 404 Y CB 1.720 40.286 38.460 0.176 0.000 1.221 404 Y HN 0.603 nan 8.280 nan 0.000 0.460 405 R N 2.512 123.290 120.500 0.464 0.000 2.744 405 R HA 0.658 5.001 4.340 0.006 0.000 0.279 405 R C -1.633 174.686 176.300 0.032 0.000 0.977 405 R CA -1.045 55.210 56.100 0.258 0.000 0.906 405 R CB 2.112 32.465 30.300 0.088 0.000 1.197 405 R HN 0.882 nan 8.270 nan 0.000 0.463 406 R N 2.499 122.733 120.500 -0.443 0.000 2.393 406 R HA 0.231 4.574 4.340 0.006 0.000 0.315 406 R C -1.049 175.020 176.300 -0.385 0.000 0.952 406 R CA -0.455 55.214 56.100 -0.719 0.000 0.842 406 R CB 1.589 30.918 30.300 -1.618 0.000 1.163 406 R HN 0.706 nan 8.270 nan 0.000 0.450 407 E N 3.367 123.418 120.200 -0.248 0.000 2.194 407 E HA 0.212 4.566 4.350 0.006 0.000 0.284 407 E C -1.095 175.415 176.600 -0.149 0.000 1.035 407 E CA -0.331 55.976 56.400 -0.156 0.000 0.836 407 E CB 1.833 31.474 29.700 -0.097 0.000 1.070 407 E HN 0.381 nan 8.360 nan 0.000 0.401 408 V N 2.705 122.542 119.914 -0.127 0.000 2.891 408 V HA 0.418 4.541 4.120 0.006 0.000 0.304 408 V C -1.619 174.431 176.094 -0.073 0.000 1.171 408 V CA -0.585 61.653 62.300 -0.104 0.000 0.943 408 V CB 1.993 33.742 31.823 -0.124 0.000 1.037 408 V HN 0.691 nan 8.190 nan 0.000 0.427 409 E N 4.079 124.247 120.200 -0.053 0.000 2.288 409 E HA 0.727 5.080 4.350 0.006 0.000 0.268 409 E C -1.434 175.152 176.600 -0.024 0.000 0.885 409 E CA -0.913 55.465 56.400 -0.035 0.000 0.767 409 E CB 3.027 32.712 29.700 -0.025 0.000 1.220 409 E HN 0.768 nan 8.360 nan 0.000 0.427 410 E N 1.581 121.774 120.200 -0.012 0.000 2.244 410 E HA 0.237 4.590 4.350 0.006 0.000 0.260 410 E C -0.937 175.671 176.600 0.014 0.000 0.884 410 E CA -0.707 55.691 56.400 -0.003 0.000 0.777 410 E CB 1.112 30.807 29.700 -0.009 0.000 1.197 410 E HN 0.526 nan 8.360 nan 0.000 0.416 411 N N 2.359 121.070 118.700 0.019 0.000 2.738 411 N HA -0.255 4.489 4.740 0.006 0.000 0.249 411 N C 0.611 176.154 175.510 0.055 0.000 1.047 411 N CA 0.663 53.734 53.050 0.034 0.000 0.707 411 N CB -0.767 37.740 38.487 0.034 0.000 0.937 411 N HN 1.046 nan 8.380 nan 0.000 0.545 412 G N -0.579 108.253 108.800 0.052 0.000 2.179 412 G HA2 -0.326 3.637 3.960 0.006 0.000 0.260 412 G HA3 -0.326 3.637 3.960 0.006 0.000 0.260 412 G C 0.155 175.095 174.900 0.068 0.000 0.977 412 G CA 0.573 45.721 45.100 0.080 0.000 0.641 412 G HN 0.514 nan 8.290 nan 0.000 0.533 413 I N 1.164 121.757 120.570 0.038 0.000 2.412 413 I HA 0.418 4.591 4.170 0.006 0.000 0.296 413 I C 0.606 176.706 176.117 -0.029 0.000 0.987 413 I CA -1.070 60.233 61.300 0.005 0.000 1.180 413 I CB 2.004 40.024 38.000 0.032 0.000 1.340 413 I HN -0.106 nan 8.210 nan 0.000 0.455 414 V N 7.867 127.742 119.914 -0.065 0.000 2.415 414 V HA 0.063 4.186 4.120 0.006 0.000 0.267 414 V C 0.887 176.954 176.094 -0.046 0.000 1.042 414 V CA 0.272 62.533 62.300 -0.066 0.000 1.000 414 V CB 0.508 32.276 31.823 -0.092 0.000 1.015 414 V HN 0.623 nan 8.190 nan 0.000 0.478 415 L N 2.113 123.309 121.223 -0.045 0.000 2.766 415 L HA 0.282 4.625 4.340 0.006 0.000 0.242 415 L C 0.257 177.095 176.870 -0.053 0.000 1.136 415 L CA -0.307 54.510 54.840 -0.038 0.000 0.933 415 L CB 0.144 42.182 42.059 -0.034 0.000 1.241 415 L HN 0.551 nan 8.230 nan 0.000 0.522 416 D N 2.844 123.200 120.400 -0.073 0.000 7.216 416 D HA -0.104 4.539 4.640 0.006 0.000 0.166 416 D C -2.138 174.106 176.300 -0.094 0.000 1.310 416 D CA 0.326 54.264 54.000 -0.104 0.000 0.825 416 D CB -0.154 40.601 40.800 -0.076 0.000 1.567 416 D HN 0.071 nan 8.370 nan 0.000 0.908 417 P HA 0.048 nan 4.420 nan 0.000 0.265 417 P C -0.130 177.194 177.300 0.040 0.000 1.193 417 P CA -0.187 62.886 63.100 -0.045 0.000 0.765 417 P CB 0.558 32.209 31.700 -0.082 0.000 0.823 418 L N 3.515 124.801 121.223 0.104 0.000 2.329 418 L HA 0.603 4.946 4.340 0.006 0.000 0.279 418 L C -0.271 176.736 176.870 0.228 0.000 1.014 418 L CA -0.498 54.424 54.840 0.138 0.000 0.814 418 L CB 1.342 43.265 42.059 -0.227 0.000 1.257 418 L HN 0.194 nan 8.230 nan 0.000 0.424 419 K N 4.101 124.678 120.400 0.295 0.000 2.482 419 K HA 0.845 5.169 4.320 0.006 0.000 0.251 419 K C -1.888 174.831 176.600 0.198 0.000 0.936 419 K CA -0.559 55.792 56.287 0.107 0.000 0.791 419 K CB 1.981 34.315 32.500 -0.276 0.000 1.213 419 K HN 0.693 nan 8.250 nan 0.000 0.428 420 A N 1.961 124.905 122.820 0.208 0.000 2.414 420 A HA 0.656 4.980 4.320 0.006 0.000 0.306 420 A C -0.786 176.898 177.584 0.166 0.000 1.054 420 A CA -0.704 51.463 52.037 0.217 0.000 0.724 420 A CB 1.509 20.628 19.000 0.198 0.000 1.267 420 A HN 0.745 nan 8.150 nan 0.000 0.418 421 T N -0.630 114.016 114.554 0.152 0.000 2.912 421 T HA 0.817 5.171 4.350 0.006 0.000 0.288 421 T C -0.707 174.065 174.700 0.121 0.000 1.030 421 T CA -0.540 61.633 62.100 0.121 0.000 1.020 421 T CB 1.580 70.508 68.868 0.099 0.000 1.056 421 T HN 0.842 nan 8.240 nan 0.000 0.480 422 H N -0.406 118.676 119.070 0.020 0.000 3.068 422 H HA 0.660 5.219 4.556 0.006 0.000 0.342 422 H C -1.740 173.584 175.328 -0.008 0.000 1.284 422 H CA -0.517 55.527 56.048 -0.006 0.000 1.181 422 H CB 1.859 31.601 29.762 -0.034 0.000 1.898 422 H HN 1.115 nan 8.280 nan 0.000 0.540 423 A N 2.938 125.937 122.820 0.299 0.000 2.353 423 A HA 0.623 4.946 4.320 0.006 0.000 0.299 423 A C -1.367 176.182 177.584 -0.058 0.000 1.089 423 A CA -0.505 51.572 52.037 0.067 0.000 0.736 423 A CB 1.030 20.074 19.000 0.073 0.000 1.195 423 A HN 0.271 nan 8.150 nan 0.000 0.447 424 V N 3.297 123.124 119.914 -0.145 0.000 2.409 424 V HA 0.288 4.412 4.120 0.006 0.000 0.290 424 V C -0.001 176.016 176.094 -0.129 0.000 1.017 424 V CA -0.673 61.501 62.300 -0.211 0.000 0.841 424 V CB 1.423 33.045 31.823 -0.335 0.000 1.003 424 V HN 0.916 nan 8.190 nan 0.000 0.426 425 K N 2.644 122.983 120.400 -0.101 0.000 2.326 425 K HA 0.514 4.838 4.320 0.006 0.000 0.275 425 K C 1.158 177.701 176.600 -0.094 0.000 1.018 425 K CA 0.881 57.124 56.287 -0.073 0.000 0.962 425 K CB 0.855 33.324 32.500 -0.053 0.000 0.953 425 K HN 1.091 nan 8.250 nan 0.000 0.475 426 G N 0.586 109.339 108.800 -0.079 0.000 2.147 426 G HA2 -0.218 3.745 3.960 0.006 0.000 0.244 426 G HA3 -0.218 3.745 3.960 0.006 0.000 0.244 426 G C -0.194 174.624 174.900 -0.136 0.000 1.005 426 G CA 0.322 45.364 45.100 -0.096 0.000 0.713 426 G HN 0.613 nan 8.290 nan 0.000 0.515 427 V N -3.147 116.684 119.914 -0.138 0.000 3.130 427 V HA 0.989 5.112 4.120 0.006 0.000 0.310 427 V C 0.169 176.187 176.094 -0.126 0.000 1.158 427 V CA 0.109 62.310 62.300 -0.165 0.000 1.029 427 V CB 1.863 33.570 31.823 -0.194 0.000 1.057 427 V HN 1.298 nan 8.190 nan 0.000 0.436 428 T N -0.801 113.669 114.554 -0.139 0.000 2.952 428 T HA 0.633 4.987 4.350 0.006 0.000 0.286 428 T C 1.231 175.912 174.700 -0.031 0.000 1.024 428 T CA 0.062 62.121 62.100 -0.068 0.000 1.029 428 T CB 1.304 70.103 68.868 -0.114 0.000 1.094 428 T HN 1.495 nan 8.240 nan 0.000 0.515 429 G N -0.906 107.922 108.800 0.047 0.000 2.422 429 G HA2 -0.209 3.754 3.960 0.006 0.000 0.218 429 G HA3 -0.209 3.754 3.960 0.006 0.000 0.218 429 G C 1.268 176.106 174.900 -0.104 0.000 1.146 429 G CA 1.006 46.155 45.100 0.081 0.000 0.769 429 G HN 1.027 nan 8.290 nan 0.000 0.547 430 H N 0.294 119.000 119.070 -0.607 0.000 2.293 430 H HA -0.055 4.504 4.556 0.005 0.000 0.300 430 H C 2.606 177.620 175.328 -0.523 0.000 1.082 430 H CA 1.477 56.825 56.048 -1.166 0.000 1.308 430 H CB 0.182 29.332 29.762 -1.021 0.000 1.375 430 H HN 0.444 nan 8.280 nan 0.000 0.495 431 E N -0.188 119.893 120.200 -0.198 0.000 2.058 431 E HA -0.164 4.189 4.350 0.006 0.000 0.194 431 E C 2.420 179.110 176.600 0.151 0.000 0.997 431 E CA 1.386 57.747 56.400 -0.065 0.000 0.801 431 E CB 0.077 29.734 29.700 -0.072 0.000 0.746 431 E HN 0.267 nan 8.360 nan 0.000 0.450 432 V N 0.763 120.731 119.914 0.091 0.000 2.295 432 V HA -0.323 3.800 4.120 0.006 0.000 0.246 432 V C 2.426 178.766 176.094 0.410 0.000 1.049 432 V CA 1.634 64.060 62.300 0.211 0.000 1.024 432 V CB -0.445 31.446 31.823 0.113 0.000 0.648 432 V HN 0.485 nan 8.190 nan 0.000 0.447 433 C N -0.073 119.393 119.300 0.276 0.000 2.446 433 C HA -0.133 4.330 4.460 0.006 0.000 0.277 433 C C 2.583 177.815 174.990 0.404 0.000 1.275 433 C CA 1.198 60.434 59.018 0.363 0.000 1.727 433 C CB -1.670 26.267 27.740 0.328 0.000 2.010 433 C HN 0.655 nan 8.230 nan 0.000 0.486 434 N N -0.363 118.478 118.700 0.235 0.000 2.037 434 N HA -0.225 4.518 4.740 0.006 0.000 0.196 434 N C 1.510 177.179 175.510 0.266 0.000 1.034 434 N CA 1.872 55.040 53.050 0.196 0.000 0.861 434 N CB -0.324 38.107 38.487 -0.094 0.000 1.039 434 N HN 0.576 nan 8.380 nan 0.000 0.427 435 Y N -0.326 120.190 120.300 0.360 0.000 2.242 435 Y HA -0.149 4.405 4.550 0.006 0.000 0.291 435 Y C 2.064 178.332 175.900 0.614 0.000 1.137 435 Y CA 0.904 59.288 58.100 0.473 0.000 1.181 435 Y CB -0.326 38.375 38.460 0.403 0.000 0.989 435 Y HN 0.106 nan 8.280 nan 0.000 0.527 436 F N -1.193 119.067 119.950 0.518 0.000 2.146 436 F HA -0.202 4.328 4.527 0.006 0.000 0.298 436 F C 2.045 178.043 175.800 0.331 0.000 1.096 436 F CA 1.270 59.323 58.000 0.089 0.000 1.275 436 F CB -0.653 38.256 39.000 -0.152 0.000 1.008 436 F HN 0.174 nan 8.300 nan 0.000 0.480 437 W N 1.336 122.737 121.300 0.167 0.000 2.443 437 W HA 0.019 4.681 4.660 0.004 0.000 0.296 437 W C 0.762 177.310 176.519 0.048 0.000 1.202 437 W CA 0.796 58.168 57.345 0.046 0.000 1.312 437 W CB -0.668 28.876 29.460 0.139 0.000 1.120 437 W HN -0.128 nan 8.180 nan 0.000 0.536 438 N N 1.078 119.870 118.700 0.153 0.000 2.423 438 N HA -0.073 4.671 4.740 0.006 0.000 0.275 438 N C 0.883 176.314 175.510 -0.132 0.000 1.283 438 N CA 0.383 53.396 53.050 -0.061 0.000 0.932 438 N CB 1.027 39.578 38.487 0.106 0.000 1.185 438 N HN 0.034 nan 8.380 nan 0.000 0.483 439 V N 3.186 122.890 119.914 -0.351 0.000 2.392 439 V HA -0.246 3.877 4.120 0.006 0.000 0.249 439 V C 1.185 177.277 176.094 -0.003 0.000 1.059 439 V CA 1.822 63.995 62.300 -0.213 0.000 1.051 439 V CB -0.375 31.296 31.823 -0.254 0.000 0.658 439 V HN 0.683 nan 8.190 nan 0.000 0.455 440 D N 0.252 120.643 120.400 -0.015 0.000 2.190 440 D HA -0.131 4.512 4.640 0.006 0.000 0.200 440 D C 1.590 177.945 176.300 0.091 0.000 0.992 440 D CA 1.882 55.906 54.000 0.039 0.000 0.854 440 D CB -0.218 40.599 40.800 0.029 0.000 0.936 440 D HN 0.598 nan 8.370 nan 0.000 0.462 441 V N -2.614 117.384 119.914 0.140 0.000 3.121 441 V HA 0.311 4.434 4.120 0.006 0.000 0.344 441 V C 1.693 177.897 176.094 0.183 0.000 1.390 441 V CA -0.371 62.078 62.300 0.249 0.000 1.177 441 V CB 0.473 32.574 31.823 0.463 0.000 1.163 441 V HN -0.135 nan 8.190 nan 0.000 0.484 442 R N 1.677 122.167 120.500 -0.015 0.000 2.073 442 R HA -0.033 4.310 4.340 0.006 0.000 0.229 442 R C 1.813 177.771 176.300 -0.570 0.000 1.120 442 R CA 1.943 57.795 56.100 -0.413 0.000 0.967 442 R CB -0.410 29.623 30.300 -0.445 0.000 0.862 442 R HN 0.731 nan 8.270 nan 0.000 0.436 443 N N 0.729 119.302 118.700 -0.211 0.000 2.272 443 N HA -0.158 4.585 4.740 0.006 0.000 0.185 443 N C 0.902 176.306 175.510 -0.177 0.000 1.014 443 N CA 1.360 54.314 53.050 -0.160 0.000 0.870 443 N CB -0.097 38.366 38.487 -0.040 0.000 0.975 443 N HN 0.178 nan 8.380 nan 0.000 0.433 444 D N -0.292 120.022 120.400 -0.143 0.000 2.224 444 D HA -0.117 4.527 4.640 0.006 0.000 0.205 444 D C 1.487 177.691 176.300 -0.160 0.000 0.965 444 D CA 0.748 54.711 54.000 -0.061 0.000 0.852 444 D CB -0.147 40.730 40.800 0.128 0.000 0.947 444 D HN 0.672 nan 8.370 nan 0.000 0.494 445 W N -0.192 120.918 121.300 -0.317 0.000 2.974 445 W HA 0.300 4.963 4.660 0.005 0.000 0.250 445 W C 0.098 176.597 176.519 -0.034 0.000 1.074 445 W CA -0.400 56.791 57.345 -0.257 0.000 1.410 445 W CB 0.129 29.341 29.460 -0.413 0.000 0.846 445 W HN -0.326 nan 8.180 nan 0.000 0.680 446 E N 2.470 122.240 120.200 -0.716 0.000 2.344 446 E HA 0.068 4.421 4.350 0.006 0.000 0.270 446 E C 1.029 177.487 176.600 -0.236 0.000 1.021 446 E CA 0.928 56.956 56.400 -0.620 0.000 0.887 446 E CB 1.906 31.049 29.700 -0.929 0.000 0.997 446 E HN 0.173 nan 8.360 nan 0.000 0.429 447 T N -1.642 112.855 114.554 -0.095 0.000 2.975 447 T HA -0.024 4.330 4.350 0.006 0.000 0.257 447 T C 1.249 175.934 174.700 -0.025 0.000 1.003 447 T CA 0.403 62.483 62.100 -0.033 0.000 0.932 447 T CB 0.134 69.020 68.868 0.031 0.000 1.087 447 T HN 0.365 nan 8.240 nan 0.000 0.512 448 T N -0.047 114.487 114.554 -0.033 0.000 3.092 448 T HA 0.470 4.824 4.350 0.006 0.000 0.258 448 T C 0.325 175.081 174.700 0.094 0.000 1.031 448 T CA -0.513 61.602 62.100 0.025 0.000 0.925 448 T CB -0.530 68.335 68.868 -0.004 0.000 1.036 448 T HN 0.421 nan 8.240 nan 0.000 0.544 449 I N 2.028 122.583 120.570 -0.025 0.000 2.312 449 I HA 0.325 4.498 4.170 0.006 0.000 0.290 449 I C 1.339 177.415 176.117 -0.069 0.000 1.008 449 I CA -0.614 60.620 61.300 -0.109 0.000 1.226 449 I CB 1.738 39.622 38.000 -0.194 0.000 1.371 449 I HN 0.248 nan 8.210 nan 0.000 0.468 450 E N 5.767 125.923 120.200 -0.074 0.000 1.999 450 E HA -0.061 4.292 4.350 0.006 0.000 0.194 450 E C 0.387 176.965 176.600 -0.037 0.000 0.995 450 E CA 1.159 57.534 56.400 -0.043 0.000 0.825 450 E CB 0.401 30.079 29.700 -0.036 0.000 0.777 450 E HN 0.616 nan 8.360 nan 0.000 0.459 451 N N -1.739 116.937 118.700 -0.040 0.000 2.697 451 N HA 0.378 5.122 4.740 0.006 0.000 0.272 451 N C -1.446 174.096 175.510 0.053 0.000 1.381 451 N CA -0.299 52.740 53.050 -0.017 0.000 0.797 451 N CB 2.231 40.706 38.487 -0.020 0.000 1.523 451 N HN 0.066 nan 8.380 nan 0.000 0.518 452 F N -0.954 118.946 119.950 -0.083 0.000 2.770 452 F HA 0.511 5.041 4.527 0.005 0.000 0.313 452 F C -1.578 174.230 175.800 0.013 0.000 1.154 452 F CA -0.872 57.062 58.000 -0.112 0.000 0.923 452 F CB 1.275 40.135 39.000 -0.233 0.000 1.301 452 F HN 0.452 nan 8.300 nan 0.000 0.449 453 H N -0.255 118.840 119.070 0.043 0.000 3.042 453 H HA 0.587 5.145 4.556 0.005 0.000 0.346 453 H C -2.040 173.298 175.328 0.017 0.000 1.294 453 H CA -1.052 54.939 56.048 -0.095 0.000 1.141 453 H CB 1.238 30.913 29.762 -0.145 0.000 1.872 453 H HN 0.723 nan 8.280 nan 0.000 0.541 454 V N 2.854 122.778 119.914 0.015 0.000 2.405 454 V HA -0.014 4.109 4.120 0.006 0.000 0.264 454 V C 1.390 177.461 176.094 -0.038 0.000 1.048 454 V CA -0.186 62.065 62.300 -0.080 0.000 0.966 454 V CB 0.668 32.455 31.823 -0.061 0.000 1.015 454 V HN 0.653 nan 8.190 nan 0.000 0.477 455 V N 3.902 123.706 119.914 -0.183 0.000 2.591 455 V HA 0.053 4.176 4.120 0.006 0.000 0.249 455 V C 0.838 176.815 176.094 -0.196 0.000 1.053 455 V CA 1.456 63.640 62.300 -0.193 0.000 1.068 455 V CB -0.114 31.471 31.823 -0.396 0.000 0.689 455 V HN 0.994 nan 8.190 nan 0.000 0.462 456 E N -1.565 118.536 120.200 -0.165 0.000 2.380 456 E HA 0.245 4.598 4.350 0.006 0.000 0.281 456 E C -1.425 175.150 176.600 -0.043 0.000 0.999 456 E CA -0.451 55.910 56.400 -0.065 0.000 0.800 456 E CB 1.938 31.640 29.700 0.003 0.000 1.228 456 E HN 0.088 nan 8.360 nan 0.000 0.436 457 T N 4.089 118.644 114.554 0.001 0.000 2.749 457 T HA 0.321 4.674 4.350 0.006 0.000 0.287 457 T C 0.904 175.618 174.700 0.023 0.000 0.970 457 T CA -0.291 61.817 62.100 0.014 0.000 0.980 457 T CB 0.747 69.636 68.868 0.035 0.000 0.924 457 T HN 0.428 nan 8.240 nan 0.000 0.456 458 L N 2.187 123.397 121.223 -0.023 0.000 2.298 458 L HA 0.516 4.859 4.340 0.006 0.000 0.209 458 L C 1.139 177.972 176.870 -0.061 0.000 1.084 458 L CA 0.287 55.074 54.840 -0.089 0.000 0.816 458 L CB 0.040 41.878 42.059 -0.370 0.000 0.967 458 L HN 0.713 nan 8.230 nan 0.000 0.460 459 A N -1.681 121.130 122.820 -0.016 0.000 2.511 459 A HA 0.280 4.604 4.320 0.006 0.000 0.293 459 A C -0.594 177.053 177.584 0.105 0.000 1.098 459 A CA -0.493 51.582 52.037 0.064 0.000 0.643 459 A CB 0.173 19.234 19.000 0.102 0.000 1.302 459 A HN -0.080 nan 8.150 nan 0.000 0.446 460 D N 0.800 121.263 120.400 0.105 0.000 2.144 460 D HA -0.119 4.524 4.640 0.006 0.000 0.199 460 D C 1.094 177.471 176.300 0.128 0.000 0.984 460 D CA 2.024 56.102 54.000 0.130 0.000 0.834 460 D CB -0.009 40.847 40.800 0.094 0.000 0.955 460 D HN 0.611 nan 8.370 nan 0.000 0.465 461 N N 0.001 118.701 118.700 -0.002 0.000 2.235 461 N HA 0.201 4.945 4.740 0.006 0.000 0.209 461 N C -0.671 174.781 175.510 -0.096 0.000 1.122 461 N CA -0.208 52.676 53.050 -0.277 0.000 0.845 461 N CB 0.717 39.059 38.487 -0.241 0.000 1.004 461 N HN -0.060 nan 8.380 nan 0.000 0.499 462 A N 0.820 123.747 122.820 0.178 0.000 2.429 462 A HA 0.658 4.982 4.320 0.006 0.000 0.289 462 A C -0.750 176.907 177.584 0.120 0.000 1.043 462 A CA -0.894 51.234 52.037 0.152 0.000 0.722 462 A CB 0.813 19.787 19.000 -0.042 0.000 1.243 462 A HN 0.358 nan 8.150 nan 0.000 0.415 463 I N -0.830 119.806 120.570 0.111 0.000 2.969 463 I HA 0.763 4.936 4.170 0.006 0.000 0.307 463 I C -1.204 174.799 176.117 -0.190 0.000 1.149 463 I CA -1.307 59.968 61.300 -0.041 0.000 1.008 463 I CB 2.248 40.200 38.000 -0.079 0.000 1.232 463 I HN 0.437 nan 8.210 nan 0.000 0.435 464 I N 4.108 124.531 120.570 -0.245 0.000 2.378 464 I HA 0.484 4.657 4.170 0.006 0.000 0.291 464 I C -0.728 175.132 176.117 -0.428 0.000 0.992 464 I CA -0.503 60.585 61.300 -0.354 0.000 1.154 464 I CB 1.933 39.772 38.000 -0.270 0.000 1.315 464 I HN 0.405 nan 8.210 nan 0.000 0.448 465 I N 6.285 126.464 120.570 -0.651 0.000 2.406 465 I HA 0.282 4.456 4.170 0.006 0.000 0.290 465 I C -0.978 174.801 176.117 -0.564 0.000 0.999 465 I CA -0.812 60.087 61.300 -0.667 0.000 1.124 465 I CB 1.793 39.224 38.000 -0.949 0.000 1.289 465 I HN 0.449 nan 8.210 nan 0.000 0.441 466 Y N 7.043 127.008 120.300 -0.558 0.000 2.342 466 Y HA 0.515 5.068 4.550 0.005 0.000 0.334 466 Y C -0.450 175.306 175.900 -0.239 0.000 1.067 466 Y CA -0.245 57.614 58.100 -0.402 0.000 1.128 466 Y CB 1.041 39.217 38.460 -0.473 0.000 1.200 466 Y HN 0.596 nan 8.280 nan 0.000 0.464 467 Q N 3.121 122.384 119.800 -0.896 0.000 2.418 467 Q HA 0.578 4.922 4.340 0.006 0.000 0.282 467 Q C -1.770 173.783 176.000 -0.743 0.000 1.044 467 Q CA -1.041 54.400 55.803 -0.603 0.000 0.813 467 Q CB 2.112 30.647 28.738 -0.339 0.000 1.428 467 Q HN 0.581 nan 8.270 nan 0.000 0.402 468 T N 1.482 115.760 114.554 -0.459 0.000 2.888 468 T HA 0.463 4.817 4.350 0.006 0.000 0.284 468 T C -0.763 173.720 174.700 -0.362 0.000 1.017 468 T CA -0.584 61.327 62.100 -0.315 0.000 1.022 468 T CB 0.836 69.642 68.868 -0.105 0.000 1.013 468 T HN 0.405 nan 8.240 nan 0.000 0.465 469 H N 1.033 120.051 119.070 -0.086 0.000 2.544 469 H HA 0.412 4.972 4.556 0.006 0.000 0.342 469 H C 0.231 175.530 175.328 -0.049 0.000 1.185 469 H CA -0.627 55.377 56.048 -0.074 0.000 1.264 469 H CB 1.256 30.969 29.762 -0.081 0.000 1.607 469 H HN 0.421 nan 8.280 nan 0.000 0.550 470 K N 1.071 121.532 120.400 0.103 0.000 2.276 470 K HA 0.117 4.441 4.320 0.006 0.000 0.259 470 K C 0.395 177.024 176.600 0.049 0.000 1.001 470 K CA -0.260 56.059 56.287 0.054 0.000 0.927 470 K CB 0.931 33.462 32.500 0.052 0.000 0.969 470 K HN 0.289 nan 8.250 nan 0.000 0.490 471 R N 1.571 122.079 120.500 0.013 0.000 2.291 471 R HA 0.091 4.434 4.340 0.006 0.000 0.333 471 R C -1.012 175.316 176.300 0.047 0.000 1.082 471 R CA -0.163 55.912 56.100 -0.042 0.000 0.948 471 R CB 0.273 30.460 30.300 -0.187 0.000 1.009 471 R HN 0.251 nan 8.270 nan 0.000 0.460 472 V N 6.415 126.380 119.914 0.086 0.000 2.333 472 V HA 0.177 4.301 4.120 0.006 0.000 0.274 472 V C -0.396 175.844 176.094 0.243 0.000 1.028 472 V CA -0.773 61.657 62.300 0.218 0.000 0.851 472 V CB 0.307 32.194 31.823 0.106 0.000 1.000 472 V HN 0.689 nan 8.190 nan 0.000 0.456 473 W N 6.714 128.017 121.300 0.004 0.000 2.170 473 W HA 0.380 5.044 4.660 0.006 0.000 0.342 473 W C -1.835 174.687 176.519 0.005 0.000 1.294 473 W CA -2.349 55.004 57.345 0.012 0.000 1.246 473 W CB -0.795 28.674 29.460 0.015 0.000 1.156 473 W HN 0.344 nan 8.180 nan 0.000 0.572 474 P HA 0.544 nan 4.420 nan 0.000 0.226 474 P C -0.982 176.394 177.300 0.127 0.000 1.832 474 P CA -0.145 63.082 63.100 0.211 0.000 1.092 474 P CB 0.477 32.293 31.700 0.193 0.000 1.873 475 A N 1.129 123.988 122.820 0.065 0.000 2.589 475 A HA 0.625 4.948 4.320 0.006 0.000 0.296 475 A C 0.166 177.729 177.584 -0.036 0.000 1.062 475 A CA -0.485 51.571 52.037 0.032 0.000 0.686 475 A CB 0.926 19.952 19.000 0.042 0.000 1.282 475 A HN 0.344 nan 8.150 nan 0.000 0.404 476 S N 0.979 116.667 115.700 -0.020 0.000 2.633 476 S HA 0.412 4.886 4.470 0.006 0.000 0.257 476 S C 0.339 174.929 174.600 -0.018 0.000 1.265 476 S CA -0.040 58.137 58.200 -0.038 0.000 0.980 476 S CB -0.061 63.130 63.200 -0.015 0.000 1.017 476 S HN 0.976 nan 8.310 nan 0.000 0.577 477 Q N -0.360 119.434 119.800 -0.010 0.000 2.340 477 Q HA 0.460 4.803 4.340 0.006 0.000 0.249 477 Q C -0.851 175.173 176.000 0.039 0.000 0.957 477 Q CA -0.594 55.218 55.803 0.015 0.000 0.882 477 Q CB 0.306 29.053 28.738 0.015 0.000 1.235 477 Q HN 0.437 nan 8.270 nan 0.000 0.439 478 R N 1.561 122.097 120.500 0.060 0.000 2.349 478 R HA 0.215 4.558 4.340 0.006 0.000 0.299 478 R C -0.749 175.603 176.300 0.087 0.000 1.027 478 R CA -0.203 55.942 56.100 0.075 0.000 0.958 478 R CB 0.760 31.099 30.300 0.066 0.000 1.047 478 R HN 0.762 nan 8.270 nan 0.000 0.468 479 D N 0.552 120.986 120.400 0.056 0.000 2.442 479 D HA 0.544 5.187 4.640 0.006 0.000 0.254 479 D C -0.911 175.381 176.300 -0.012 0.000 1.069 479 D CA -0.782 53.192 54.000 -0.044 0.000 1.017 479 D CB 1.338 42.109 40.800 -0.048 0.000 1.172 479 D HN 0.201 nan 8.370 nan 0.000 0.561 480 V N -0.290 119.543 119.914 -0.134 0.000 3.048 480 V HA 0.591 4.715 4.120 0.006 0.000 0.303 480 V C -2.124 173.969 176.094 -0.002 0.000 1.214 480 V CA -0.881 61.427 62.300 0.013 0.000 0.984 480 V CB 1.956 33.831 31.823 0.086 0.000 1.054 480 V HN 0.637 nan 8.190 nan 0.000 0.430 481 L N 7.886 129.195 121.223 0.144 0.000 2.457 481 L HA 0.797 5.140 4.340 0.006 0.000 0.266 481 L C -1.416 175.531 176.870 0.128 0.000 0.979 481 L CA -0.139 54.773 54.840 0.121 0.000 0.857 481 L CB 1.448 43.624 42.059 0.194 0.000 1.213 481 L HN 0.757 nan 8.230 nan 0.000 0.418 482 Y N 2.907 123.127 120.300 -0.133 0.000 2.562 482 Y HA 0.653 5.207 4.550 0.006 0.000 0.345 482 Y C -1.559 174.142 175.900 -0.332 0.000 1.045 482 Y CA -1.562 56.410 58.100 -0.212 0.000 1.028 482 Y CB 1.325 39.681 38.460 -0.172 0.000 1.297 482 Y HN 0.564 nan 8.280 nan 0.000 0.463 483 L N 3.108 124.059 121.223 -0.453 0.000 2.290 483 L HA 0.529 4.872 4.340 0.006 0.000 0.284 483 L C -0.249 176.381 176.870 -0.400 0.000 1.078 483 L CA -0.172 54.297 54.840 -0.620 0.000 0.815 483 L CB 1.071 42.519 42.059 -1.018 0.000 1.162 483 L HN 0.827 nan 8.230 nan 0.000 0.435 484 S N 4.602 120.207 115.700 -0.159 0.000 2.530 484 S HA 0.553 5.026 4.470 0.006 0.000 0.322 484 S C -1.027 173.785 174.600 0.352 0.000 1.085 484 S CA -0.544 57.741 58.200 0.141 0.000 1.096 484 S CB 1.338 64.607 63.200 0.115 0.000 0.988 484 S HN 0.525 nan 8.310 nan 0.000 0.466 485 V N 6.620 126.708 119.914 0.290 0.000 2.735 485 V HA 0.696 4.819 4.120 0.006 0.000 0.310 485 V C -0.806 175.277 176.094 -0.017 0.000 1.061 485 V CA -0.994 61.397 62.300 0.152 0.000 0.913 485 V CB 1.880 33.800 31.823 0.161 0.000 1.005 485 V HN 0.904 nan 8.190 nan 0.000 0.428 486 I N 7.017 127.333 120.570 -0.423 0.000 2.362 486 I HA 0.661 4.834 4.170 0.006 0.000 0.289 486 I C -0.453 175.592 176.117 -0.120 0.000 0.994 486 I CA -0.377 60.737 61.300 -0.309 0.000 1.158 486 I CB 0.484 38.111 38.000 -0.622 0.000 1.315 486 I HN 0.619 nan 8.210 nan 0.000 0.451 487 R N 6.123 126.619 120.500 -0.007 0.000 2.750 487 R HA 0.428 4.771 4.340 0.006 0.000 0.281 487 R C -1.236 174.849 176.300 -0.358 0.000 0.972 487 R CA -1.036 54.989 56.100 -0.126 0.000 0.912 487 R CB 2.287 32.543 30.300 -0.073 0.000 1.187 487 R HN 0.552 nan 8.270 nan 0.000 0.464 488 K N 2.753 122.726 120.400 -0.713 0.000 2.265 488 K HA 0.312 4.635 4.320 0.006 0.000 0.267 488 K C -0.564 175.701 176.600 -0.558 0.000 0.994 488 K CA -0.611 55.000 56.287 -1.126 0.000 0.860 488 K CB 0.753 32.217 32.500 -1.726 0.000 1.099 488 K HN 0.298 nan 8.250 nan 0.000 0.448 489 I N 7.389 127.703 120.570 -0.428 0.000 2.291 489 I HA 0.250 4.423 4.170 0.006 0.000 0.290 489 I C -2.032 173.954 176.117 -0.218 0.000 1.050 489 I CA -3.292 57.866 61.300 -0.236 0.000 1.245 489 I CB 0.404 38.321 38.000 -0.138 0.000 1.405 489 I HN 0.538 nan 8.210 nan 0.000 0.478 490 P HA 0.027 nan 4.420 nan 0.000 0.267 490 P C -0.280 176.967 177.300 -0.089 0.000 1.201 490 P CA -0.239 62.783 63.100 -0.129 0.000 0.775 490 P CB 0.663 32.304 31.700 -0.098 0.000 0.854 491 A N 2.395 125.176 122.820 -0.065 0.000 2.401 491 A HA 0.127 4.450 4.320 0.006 0.000 0.259 491 A C 1.310 178.870 177.584 -0.040 0.000 1.103 491 A CA -0.333 51.678 52.037 -0.043 0.000 0.789 491 A CB -0.315 18.667 19.000 -0.029 0.000 1.035 491 A HN 0.473 nan 8.150 nan 0.000 0.491 492 L N 1.662 122.864 121.223 -0.035 0.000 2.191 492 L HA 0.002 4.346 4.340 0.006 0.000 0.212 492 L C 1.591 178.445 176.870 -0.027 0.000 1.103 492 L CA 2.446 57.267 54.840 -0.031 0.000 0.769 492 L CB -0.898 41.143 42.059 -0.030 0.000 0.908 492 L HN 0.957 nan 8.230 nan 0.000 0.438 493 T N -6.237 108.302 114.554 -0.024 0.000 2.883 493 T HA 0.267 4.621 4.350 0.006 0.000 0.301 493 T C 0.582 175.270 174.700 -0.021 0.000 1.158 493 T CA -0.774 61.313 62.100 -0.021 0.000 1.007 493 T CB 1.198 70.054 68.868 -0.019 0.000 1.186 493 T HN 0.090 nan 8.240 nan 0.000 0.499 494 E N 0.669 120.857 120.200 -0.020 0.000 2.463 494 E HA -0.106 4.248 4.350 0.006 0.000 0.201 494 E C 0.846 177.435 176.600 -0.019 0.000 1.045 494 E CA 0.506 56.894 56.400 -0.021 0.000 0.872 494 E CB -0.166 29.521 29.700 -0.022 0.000 0.797 494 E HN 0.482 nan 8.360 nan 0.000 0.538 495 N N 1.142 119.832 118.700 -0.016 0.000 2.461 495 N HA -0.003 4.740 4.740 0.006 0.000 0.188 495 N C -0.312 175.191 175.510 -0.011 0.000 1.134 495 N CA 0.623 53.665 53.050 -0.014 0.000 0.878 495 N CB 0.284 38.763 38.487 -0.013 0.000 0.972 495 N HN 0.104 nan 8.380 nan 0.000 0.456 496 D N 0.041 120.435 120.400 -0.011 0.000 2.490 496 D HA 0.396 5.039 4.640 0.006 0.000 0.232 496 D C -2.366 173.934 176.300 -0.000 0.000 1.053 496 D CA -1.400 52.596 54.000 -0.007 0.000 0.914 496 D CB 2.166 42.958 40.800 -0.013 0.000 1.431 496 D HN -0.078 nan 8.370 nan 0.000 0.483 497 P HA 0.237 nan 4.420 nan 0.000 0.278 497 P C -0.592 176.720 177.300 0.020 0.000 1.238 497 P CA -0.396 62.721 63.100 0.029 0.000 0.794 497 P CB 1.065 32.791 31.700 0.043 0.000 0.955 498 E N 0.256 120.477 120.200 0.035 0.000 2.373 498 E HA 0.278 4.631 4.350 0.006 0.000 0.263 498 E C -0.235 176.381 176.600 0.028 0.000 1.073 498 E CA -0.120 56.279 56.400 -0.001 0.000 0.894 498 E CB 0.508 30.200 29.700 -0.012 0.000 1.008 498 E HN 0.374 nan 8.360 nan 0.000 0.420 499 T N 1.704 116.224 114.554 -0.057 0.000 2.823 499 T HA 0.303 4.657 4.350 0.006 0.000 0.279 499 T C -1.046 173.583 174.700 -0.117 0.000 0.998 499 T CA -0.644 61.455 62.100 -0.002 0.000 0.994 499 T CB 0.439 69.302 68.868 -0.009 0.000 0.960 499 T HN 0.301 nan 8.240 nan 0.000 0.448 500 W N 2.614 123.926 121.300 0.020 0.000 2.496 500 W HA 0.759 5.422 4.660 0.005 0.000 0.327 500 W C -0.176 176.367 176.519 0.040 0.000 1.086 500 W CA -0.750 56.606 57.345 0.018 0.000 1.222 500 W CB 0.956 30.439 29.460 0.038 0.000 1.304 500 W HN 0.460 nan 8.180 nan 0.000 0.547 501 I N 2.833 123.551 120.570 0.248 0.000 2.607 501 I HA 0.470 4.643 4.170 0.006 0.000 0.290 501 I C -1.481 174.769 176.117 0.222 0.000 1.129 501 I CA -0.960 60.450 61.300 0.184 0.000 1.042 501 I CB 1.442 39.500 38.000 0.096 0.000 1.242 501 I HN 0.039 nan 8.210 nan 0.000 0.421 502 V N 6.772 126.849 119.914 0.271 0.000 2.370 502 V HA 0.359 4.482 4.120 0.006 0.000 0.283 502 V C -0.400 175.871 176.094 0.295 0.000 1.023 502 V CA -0.423 62.086 62.300 0.349 0.000 0.857 502 V CB 1.108 33.301 31.823 0.618 0.000 0.985 502 V HN 0.755 nan 8.190 nan 0.000 0.443 503 C N 5.056 124.528 119.300 0.286 0.000 2.298 503 C HA 0.546 5.009 4.460 0.006 0.000 0.323 503 C C 0.075 175.265 174.990 0.333 0.000 1.284 503 C CA -0.845 58.361 59.018 0.313 0.000 1.577 503 C CB 0.331 28.333 27.740 0.436 0.000 2.249 503 C HN 0.842 nan 8.230 nan 0.000 0.497 504 N N 3.497 122.370 118.700 0.289 0.000 2.483 504 N HA 0.652 5.396 4.740 0.006 0.000 0.267 504 N C -0.969 174.662 175.510 0.202 0.000 0.998 504 N CA -0.265 52.890 53.050 0.176 0.000 0.918 504 N CB 1.230 39.724 38.487 0.011 0.000 1.215 504 N HN 0.660 nan 8.380 nan 0.000 0.500 505 F N -1.380 118.667 119.950 0.162 0.000 2.581 505 F HA 0.580 5.109 4.527 0.004 0.000 0.311 505 F C 0.030 175.905 175.800 0.126 0.000 1.113 505 F CA -1.102 56.968 58.000 0.118 0.000 0.935 505 F CB 0.809 39.881 39.000 0.120 0.000 1.232 505 F HN 0.009 nan 8.300 nan 0.000 0.445 506 S N 2.136 118.005 115.700 0.281 0.000 2.546 506 S HA 0.488 4.962 4.470 0.006 0.000 0.290 506 S C -0.024 174.704 174.600 0.213 0.000 1.290 506 S CA -0.147 58.174 58.200 0.202 0.000 1.069 506 S CB 0.623 63.928 63.200 0.174 0.000 0.846 506 S HN 0.973 nan 8.310 nan 0.000 0.495 507 V N 0.552 120.526 119.914 0.099 0.000 3.141 507 V HA 0.681 4.804 4.120 0.006 0.000 0.312 507 V C -0.936 175.254 176.094 0.160 0.000 1.157 507 V CA -1.258 61.112 62.300 0.116 0.000 1.041 507 V CB 1.966 33.687 31.823 -0.170 0.000 1.071 507 V HN 0.572 nan 8.190 nan 0.000 0.441 508 D N 1.383 121.924 120.400 0.235 0.000 2.253 508 D HA 0.526 5.169 4.640 0.006 0.000 0.249 508 D C -0.725 175.741 176.300 0.277 0.000 1.049 508 D CA 0.244 54.374 54.000 0.217 0.000 0.929 508 D CB 0.891 41.796 40.800 0.175 0.000 1.176 508 D HN 0.829 nan 8.370 nan 0.000 0.437 509 H N 0.903 120.045 119.070 0.119 0.000 3.026 509 H HA 0.071 4.630 4.556 0.006 0.000 0.352 509 H C -0.174 175.194 175.328 0.066 0.000 1.090 509 H CA -0.390 55.721 56.048 0.104 0.000 1.268 509 H CB 1.764 31.571 29.762 0.075 0.000 1.816 509 H HN 0.184 nan 8.280 nan 0.000 0.518 510 D N 2.008 122.408 120.400 0.000 0.000 2.182 510 D HA -0.106 4.537 4.640 0.006 0.000 0.201 510 D C 1.378 177.751 176.300 0.122 0.000 0.986 510 D CA 1.227 55.253 54.000 0.043 0.000 0.847 510 D CB 0.301 41.082 40.800 -0.032 0.000 0.942 510 D HN 0.354 nan 8.370 nan 0.000 0.467 511 S N -0.474 115.401 115.700 0.292 0.000 2.561 511 S HA 0.147 4.620 4.470 0.006 0.000 0.225 511 S C 1.031 175.669 174.600 0.063 0.000 0.977 511 S CA 0.331 58.636 58.200 0.175 0.000 0.926 511 S CB 0.416 63.736 63.200 0.199 0.000 0.769 511 S HN 0.291 nan 8.310 nan 0.000 0.533 512 A N 2.774 125.646 122.820 0.087 0.000 3.030 512 A HA 0.507 4.830 4.320 0.006 0.000 0.335 512 A C -2.677 174.927 177.584 0.034 0.000 1.089 512 A CA -1.442 50.582 52.037 -0.022 0.000 0.807 512 A CB 0.411 19.382 19.000 -0.049 0.000 1.099 512 A HN 0.130 nan 8.150 nan 0.000 0.474 513 P HA 0.273 nan 4.420 nan 0.000 0.274 513 P C -0.049 177.279 177.300 0.047 0.000 1.246 513 P CA -0.253 62.870 63.100 0.038 0.000 0.795 513 P CB 0.707 32.419 31.700 0.021 0.000 1.006 514 L N 1.645 122.907 121.223 0.064 0.000 2.540 514 L HA -0.000 4.343 4.340 0.006 0.000 0.276 514 L C 1.162 178.063 176.870 0.052 0.000 1.212 514 L CA 0.212 55.095 54.840 0.073 0.000 0.893 514 L CB -0.807 41.292 42.059 0.067 0.000 1.138 514 L HN 0.527 nan 8.230 nan 0.000 0.491 515 N N 1.177 119.914 118.700 0.062 0.000 2.471 515 N HA 0.254 4.997 4.740 0.006 0.000 0.288 515 N C -0.318 175.220 175.510 0.048 0.000 1.220 515 N CA -0.966 52.110 53.050 0.043 0.000 0.893 515 N CB 0.610 39.119 38.487 0.037 0.000 1.256 515 N HN 0.328 nan 8.380 nan 0.000 0.534 516 N N -0.961 117.760 118.700 0.034 0.000 2.322 516 N HA 0.121 4.864 4.740 0.006 0.000 0.194 516 N C 0.650 176.178 175.510 0.030 0.000 1.126 516 N CA -0.116 52.953 53.050 0.031 0.000 0.845 516 N CB 0.239 38.739 38.487 0.021 0.000 0.976 516 N HN 0.374 nan 8.380 nan 0.000 0.475 517 R N -0.411 120.111 120.500 0.036 0.000 2.189 517 R HA 0.290 4.634 4.340 0.006 0.000 0.203 517 R C -0.351 175.975 176.300 0.043 0.000 1.012 517 R CA 0.261 56.381 56.100 0.033 0.000 1.015 517 R CB -0.084 30.236 30.300 0.033 0.000 0.938 517 R HN 0.160 nan 8.270 nan 0.000 0.472 518 C N 0.023 119.361 119.300 0.063 0.000 2.779 518 C HA 0.557 5.020 4.460 0.006 0.000 0.314 518 C C -0.206 174.826 174.990 0.070 0.000 1.231 518 C CA -0.923 58.137 59.018 0.070 0.000 1.652 518 C CB 2.385 30.186 27.740 0.101 0.000 2.198 518 C HN -0.019 nan 8.230 nan 0.000 0.483 519 V N 2.718 122.671 119.914 0.065 0.000 2.432 519 V HA 0.370 4.493 4.120 0.006 0.000 0.275 519 V C 0.233 176.372 176.094 0.075 0.000 1.043 519 V CA -0.320 62.020 62.300 0.067 0.000 0.925 519 V CB 1.036 32.896 31.823 0.061 0.000 0.985 519 V HN 0.738 nan 8.190 nan 0.000 0.466 520 R N 4.598 125.147 120.500 0.082 0.000 2.272 520 R HA 0.502 4.845 4.340 0.006 0.000 0.334 520 R C 0.209 176.555 176.300 0.077 0.000 1.117 520 R CA 0.151 56.305 56.100 0.090 0.000 0.966 520 R CB 0.022 30.384 30.300 0.103 0.000 1.049 520 R HN 0.872 nan 8.270 nan 0.000 0.477 521 A N 4.355 127.216 122.820 0.069 0.000 2.407 521 A HA 0.332 4.656 4.320 0.006 0.000 0.248 521 A C -0.470 177.153 177.584 0.065 0.000 1.082 521 A CA -0.200 51.870 52.037 0.055 0.000 0.785 521 A CB 0.366 19.386 19.000 0.034 0.000 1.020 521 A HN 0.558 nan 8.150 nan 0.000 0.489 522 K N 1.949 122.386 120.400 0.061 0.000 2.339 522 K HA 0.467 4.791 4.320 0.006 0.000 0.264 522 K C -0.603 176.036 176.600 0.065 0.000 0.986 522 K CA -0.064 56.267 56.287 0.074 0.000 0.866 522 K CB 1.157 33.702 32.500 0.076 0.000 1.103 522 K HN 0.714 nan 8.250 nan 0.000 0.441 523 I N -0.265 120.347 120.570 0.070 0.000 2.603 523 I HA 0.566 4.739 4.170 0.006 0.000 0.300 523 I C -0.481 175.705 176.117 0.116 0.000 1.017 523 I CA -0.767 60.567 61.300 0.056 0.000 1.098 523 I CB 2.061 40.045 38.000 -0.028 0.000 1.279 523 I HN 0.255 nan 8.210 nan 0.000 0.437 524 N N 4.781 123.553 118.700 0.119 0.000 2.577 524 N HA 0.492 5.235 4.740 0.006 0.000 0.275 524 N C -2.046 173.562 175.510 0.163 0.000 1.091 524 N CA -0.358 52.808 53.050 0.194 0.000 0.843 524 N CB 1.814 40.398 38.487 0.163 0.000 1.295 524 N HN 0.585 nan 8.380 nan 0.000 0.530 525 V N 1.508 121.506 119.914 0.139 0.000 2.680 525 V HA 0.961 5.084 4.120 0.006 0.000 0.309 525 V C -0.399 175.653 176.094 -0.071 0.000 1.052 525 V CA -0.725 61.577 62.300 0.003 0.000 0.908 525 V CB 1.468 33.319 31.823 0.047 0.000 1.001 525 V HN 0.824 nan 8.190 nan 0.000 0.431 526 A N 4.828 127.454 122.820 -0.324 0.000 2.449 526 A HA 0.922 5.246 4.320 0.006 0.000 0.302 526 A C -1.034 176.390 177.584 -0.266 0.000 1.048 526 A CA -0.653 51.169 52.037 -0.358 0.000 0.708 526 A CB 1.763 20.219 19.000 -0.906 0.000 1.274 526 A HN 0.916 nan 8.150 nan 0.000 0.410 527 M N 3.236 122.793 119.600 -0.073 0.000 2.078 527 M HA 0.653 5.137 4.480 0.006 0.000 0.320 527 M C -1.907 174.408 176.300 0.024 0.000 0.969 527 M CA -0.112 55.152 55.300 -0.059 0.000 0.929 527 M CB 0.222 32.625 32.600 -0.328 0.000 1.504 527 M HN 0.479 nan 8.290 nan 0.000 0.419 528 I N 4.913 125.500 120.570 0.028 0.000 2.389 528 I HA 0.489 4.662 4.170 0.006 0.000 0.288 528 I C -1.113 175.058 176.117 0.089 0.000 0.999 528 I CA -0.584 60.752 61.300 0.060 0.000 1.129 528 I CB 1.344 39.360 38.000 0.026 0.000 1.288 528 I HN 0.654 nan 8.210 nan 0.000 0.444 529 C N 4.872 124.257 119.300 0.141 0.000 2.441 529 C HA 0.565 5.029 4.460 0.006 0.000 0.318 529 C C -0.242 174.852 174.990 0.172 0.000 1.222 529 C CA -0.710 58.396 59.018 0.146 0.000 1.474 529 C CB 1.435 29.273 27.740 0.163 0.000 2.125 529 C HN 0.679 nan 8.230 nan 0.000 0.479 530 Q N 0.811 120.687 119.800 0.127 0.000 2.356 530 Q HA 0.552 4.896 4.340 0.006 0.000 0.270 530 Q C -0.882 175.189 176.000 0.118 0.000 1.058 530 Q CA -0.207 55.673 55.803 0.128 0.000 0.802 530 Q CB 2.449 31.237 28.738 0.083 0.000 1.303 530 Q HN 0.717 nan 8.270 nan 0.000 0.444 531 T N 2.620 117.263 114.554 0.147 0.000 2.758 531 T HA 0.419 4.772 4.350 0.006 0.000 0.285 531 T C -0.815 173.958 174.700 0.121 0.000 0.981 531 T CA -0.570 61.617 62.100 0.144 0.000 0.965 531 T CB 0.372 69.370 68.868 0.216 0.000 0.927 531 T HN 0.162 nan 8.240 nan 0.000 0.448 532 L N 4.427 125.705 121.223 0.092 0.000 2.272 532 L HA 0.541 4.884 4.340 0.006 0.000 0.289 532 L C -0.191 176.730 176.870 0.086 0.000 1.032 532 L CA -0.386 54.496 54.840 0.071 0.000 0.810 532 L CB 1.333 43.420 42.059 0.047 0.000 1.205 532 L HN 0.401 nan 8.230 nan 0.000 0.422 533 V N 2.528 122.489 119.914 0.079 0.000 2.555 533 V HA 0.565 4.688 4.120 0.006 0.000 0.302 533 V C 0.387 176.507 176.094 0.044 0.000 1.038 533 V CA -0.292 62.060 62.300 0.087 0.000 0.887 533 V CB 1.732 33.612 31.823 0.096 0.000 0.991 533 V HN 0.887 nan 8.190 nan 0.000 0.434 534 S N 3.666 119.393 115.700 0.045 0.000 3.651 534 S HA 0.545 5.018 4.470 0.006 0.000 0.201 534 S C -2.367 172.244 174.600 0.020 0.000 1.028 534 S CA -0.407 57.809 58.200 0.027 0.000 1.564 534 S CB 0.538 63.752 63.200 0.025 0.000 0.787 534 S HN 0.754 nan 8.310 nan 0.000 0.627 535 P HA 0.499 nan 4.420 nan 0.000 0.307 535 P C -2.943 174.366 177.300 0.015 0.000 1.412 535 P CA -2.139 60.968 63.100 0.012 0.000 0.985 535 P CB 1.005 32.711 31.700 0.008 0.000 1.098 536 P HA 0.028 nan 4.420 nan 0.000 0.260 536 P C -0.006 177.299 177.300 0.008 0.000 1.207 536 P CA 0.581 63.688 63.100 0.011 0.000 0.780 536 P CB 0.232 31.935 31.700 0.005 0.000 0.789 537 E N 3.535 123.741 120.200 0.010 0.000 1.993 537 E HA 0.371 4.724 4.350 0.006 0.000 0.271 537 E C 0.530 177.134 176.600 0.005 0.000 1.008 537 E CA -0.186 56.218 56.400 0.007 0.000 0.814 537 E CB 0.004 29.709 29.700 0.007 0.000 1.098 537 E HN 0.643 nan 8.360 nan 0.000 0.407 538 G N 4.973 113.775 108.800 0.004 0.000 4.432 538 G HA2 -0.131 3.833 3.960 0.006 0.000 0.158 538 G HA3 -0.131 3.833 3.960 0.006 0.000 0.158 538 G C 0.000 174.901 174.900 0.002 0.000 1.637 538 G CA -0.657 44.445 45.100 0.003 0.000 0.900 538 G HN 0.505 nan 8.290 nan 0.000 0.292 539 N N 1.136 119.837 118.700 0.002 0.000 2.395 539 N HA 0.251 4.995 4.740 0.006 0.000 0.246 539 N C 0.425 175.938 175.510 0.004 0.000 1.246 539 N CA 0.864 53.916 53.050 0.003 0.000 0.879 539 N CB 1.744 40.231 38.487 0.001 0.000 1.098 539 N HN 0.539 nan 8.380 nan 0.000 0.444 540 Q N 0.784 120.588 119.800 0.007 0.000 1.633 540 Q HA 0.211 4.554 4.340 0.006 0.000 0.145 540 Q C -0.834 175.174 176.000 0.013 0.000 0.447 540 Q CA -0.024 55.784 55.803 0.009 0.000 0.754 540 Q CB 1.128 29.870 28.738 0.008 0.000 0.819 540 Q HN 0.647 nan 8.270 nan 0.000 0.205 541 E N 0.207 120.417 120.200 0.017 0.000 2.472 541 E HA 0.302 4.656 4.350 0.006 0.000 0.290 541 E C -1.587 175.034 176.600 0.036 0.000 1.059 541 E CA -0.216 56.199 56.400 0.026 0.000 0.861 541 E CB 1.672 31.387 29.700 0.026 0.000 1.213 541 E HN 0.267 nan 8.360 nan 0.000 0.425 542 I N 2.994 123.597 120.570 0.055 0.000 2.517 542 I HA 0.109 4.282 4.170 0.006 0.000 0.285 542 I C 0.731 176.897 176.117 0.082 0.000 1.106 542 I CA 0.277 61.626 61.300 0.082 0.000 1.402 542 I CB 0.402 38.482 38.000 0.134 0.000 1.399 542 I HN 0.406 nan 8.210 nan 0.000 0.535 543 S N 6.056 121.789 115.700 0.055 0.000 2.748 543 S HA 0.461 4.935 4.470 0.006 0.000 0.299 543 S C 0.872 175.483 174.600 0.018 0.000 1.119 543 S CA -0.913 57.303 58.200 0.028 0.000 0.997 543 S CB 1.321 64.526 63.200 0.008 0.000 1.223 543 S HN 0.583 nan 8.310 nan 0.000 0.541 544 R N 0.026 120.514 120.500 -0.021 0.000 2.316 544 R HA 0.032 4.375 4.340 0.006 0.000 0.202 544 R C 0.432 176.716 176.300 -0.027 0.000 1.029 544 R CA 0.726 56.799 56.100 -0.046 0.000 1.018 544 R CB -0.377 29.876 30.300 -0.079 0.000 0.888 544 R HN 0.593 nan 8.270 nan 0.000 0.471 545 D N 0.302 120.695 120.400 -0.010 0.000 2.234 545 D HA -0.047 4.596 4.640 0.006 0.000 0.205 545 D C 0.968 177.273 176.300 0.009 0.000 0.962 545 D CA 0.855 54.851 54.000 -0.006 0.000 0.855 545 D CB 0.028 40.826 40.800 -0.003 0.000 0.951 545 D HN 0.139 nan 8.370 nan 0.000 0.500 546 N N 0.504 119.221 118.700 0.028 0.000 2.336 546 N HA 0.077 4.820 4.740 0.006 0.000 0.189 546 N C 0.537 176.083 175.510 0.061 0.000 1.113 546 N CA 0.069 53.145 53.050 0.043 0.000 0.858 546 N CB 1.119 39.640 38.487 0.057 0.000 0.970 546 N HN 0.401 nan 8.380 nan 0.000 0.471 547 I N -2.083 118.517 120.570 0.050 0.000 2.569 547 I HA 0.592 4.766 4.170 0.006 0.000 0.296 547 I C -1.334 174.794 176.117 0.018 0.000 1.028 547 I CA -1.188 60.148 61.300 0.061 0.000 1.082 547 I CB 2.169 40.221 38.000 0.087 0.000 1.264 547 I HN -0.298 nan 8.210 nan 0.000 0.429 548 L N 6.934 128.174 121.223 0.028 0.000 2.438 548 L HA 0.537 4.880 4.340 0.006 0.000 0.270 548 L C -1.176 175.702 176.870 0.013 0.000 0.972 548 L CA -0.152 54.690 54.840 0.004 0.000 0.831 548 L CB 1.597 43.660 42.059 0.008 0.000 1.273 548 L HN 0.961 nan 8.230 nan 0.000 0.405 549 C N 5.512 124.802 119.300 -0.015 0.000 2.373 549 C HA 0.474 4.937 4.460 0.006 0.000 0.354 549 C C -0.025 174.963 174.990 -0.003 0.000 1.249 549 C CA -0.711 58.306 59.018 -0.002 0.000 1.784 549 C CB -0.555 27.164 27.740 -0.035 0.000 2.408 549 C HN 0.689 nan 8.230 nan 0.000 0.542 550 K N 7.015 127.432 120.400 0.029 0.000 2.285 550 K HA 0.447 4.770 4.320 0.006 0.000 0.286 550 K C -0.471 176.157 176.600 0.046 0.000 1.072 550 K CA 0.189 56.498 56.287 0.036 0.000 0.913 550 K CB 0.993 33.517 32.500 0.040 0.000 1.067 550 K HN 0.685 nan 8.250 nan 0.000 0.479 551 I N 1.903 122.505 120.570 0.052 0.000 2.404 551 I HA 0.196 4.369 4.170 0.006 0.000 0.293 551 I C 0.053 176.219 176.117 0.083 0.000 0.992 551 I CA -0.526 60.813 61.300 0.066 0.000 1.149 551 I CB 1.960 39.993 38.000 0.055 0.000 1.315 551 I HN 0.322 nan 8.210 nan 0.000 0.446 552 T N 5.309 119.905 114.554 0.070 0.000 2.792 552 T HA 0.351 4.704 4.350 0.006 0.000 0.280 552 T C -1.199 173.551 174.700 0.084 0.000 0.990 552 T CA -0.420 61.717 62.100 0.061 0.000 0.960 552 T CB 0.791 69.664 68.868 0.008 0.000 0.939 552 T HN 0.360 nan 8.240 nan 0.000 0.439 553 Y N 4.474 124.767 120.300 -0.011 0.000 2.331 553 Y HA 0.613 5.166 4.550 0.006 0.000 0.334 553 Y C -0.703 175.210 175.900 0.022 0.000 0.960 553 Y CA -0.987 57.106 58.100 -0.010 0.000 1.130 553 Y CB 0.964 39.428 38.460 0.007 0.000 1.164 553 Y HN 0.510 nan 8.280 nan 0.000 0.458 554 V N 2.666 122.211 119.914 -0.615 0.000 2.628 554 V HA 1.019 5.142 4.120 0.006 0.000 0.306 554 V C -0.742 175.032 176.094 -0.534 0.000 1.045 554 V CA -0.694 61.383 62.300 -0.373 0.000 0.905 554 V CB 1.174 32.947 31.823 -0.084 0.000 0.997 554 V HN 1.090 nan 8.190 nan 0.000 0.436 555 A N 3.447 126.127 122.820 -0.232 0.000 2.375 555 A HA 0.769 5.093 4.320 0.006 0.000 0.295 555 A C -0.726 176.859 177.584 0.002 0.000 1.066 555 A CA -0.664 51.318 52.037 -0.091 0.000 0.722 555 A CB 1.075 20.101 19.000 0.043 0.000 1.206 555 A HN 0.855 nan 8.150 nan 0.000 0.435 556 N N 2.067 120.793 118.700 0.043 0.000 2.573 556 N HA 0.425 5.169 4.740 0.006 0.000 0.262 556 N C -1.445 174.097 175.510 0.053 0.000 1.029 556 N CA -0.176 52.901 53.050 0.045 0.000 0.882 556 N CB 2.193 40.709 38.487 0.049 0.000 1.204 556 N HN 0.310 nan 8.380 nan 0.000 0.519 557 V N 2.270 122.215 119.914 0.051 0.000 2.487 557 V HA 0.285 4.409 4.120 0.006 0.000 0.298 557 V C 0.010 176.125 176.094 0.035 0.000 1.028 557 V CA -0.905 61.427 62.300 0.054 0.000 0.860 557 V CB 2.075 33.948 31.823 0.083 0.000 0.991 557 V HN 0.527 nan 8.190 nan 0.000 0.427 558 N N 6.187 124.907 118.700 0.033 0.000 2.439 558 N HA 0.340 5.083 4.740 0.006 0.000 0.249 558 N C -1.852 173.675 175.510 0.027 0.000 1.003 558 N CA -1.974 51.092 53.050 0.027 0.000 0.942 558 N CB 2.242 40.749 38.487 0.033 0.000 1.115 558 N HN 0.237 nan 8.380 nan 0.000 0.505 559 P HA -0.025 nan 4.420 nan 0.000 0.217 559 P C 0.551 177.870 177.300 0.031 0.000 1.148 559 P CA 1.672 64.779 63.100 0.012 0.000 0.828 559 P CB 0.172 31.868 31.700 -0.007 0.000 0.783 560 G N -3.044 105.780 108.800 0.040 0.000 2.175 560 G HA2 -0.145 3.818 3.960 0.006 0.000 0.244 560 G HA3 -0.145 3.818 3.960 0.006 0.000 0.244 560 G C 0.641 175.585 174.900 0.074 0.000 0.982 560 G CA 0.092 45.226 45.100 0.057 0.000 0.641 560 G HN 0.697 nan 8.290 nan 0.000 0.527 561 G N -1.320 107.531 108.800 0.085 0.000 3.259 561 G HA2 0.550 4.513 3.960 0.006 0.000 0.193 561 G HA3 0.550 4.513 3.960 0.006 0.000 0.193 561 G C -0.868 174.163 174.900 0.218 0.000 1.457 561 G CA 0.105 45.285 45.100 0.133 0.000 0.771 561 G HN 1.037 nan 8.290 nan 0.000 0.765 562 W N 0.200 121.512 121.300 0.021 0.000 3.624 562 W HA 0.672 5.335 4.660 0.005 0.000 0.312 562 W C -0.869 175.665 176.519 0.025 0.000 1.203 562 W CA -0.084 57.274 57.345 0.021 0.000 1.225 562 W CB 1.554 31.026 29.460 0.019 0.000 1.321 562 W HN 0.786 nan 8.180 nan 0.000 0.506 563 A N 5.524 127.914 122.820 -0.716 0.000 2.594 563 A HA 0.839 5.162 4.320 0.006 0.000 0.291 563 A C -2.921 173.846 177.584 -1.362 0.000 1.105 563 A CA -1.461 50.102 52.037 -0.791 0.000 0.694 563 A CB 1.472 20.313 19.000 -0.264 0.000 1.291 563 A HN 0.282 nan 8.150 nan 0.000 0.410 564 P HA 0.248 nan 4.420 nan 0.000 0.264 564 P C 0.966 178.054 177.300 -0.352 0.000 1.193 564 P CA 0.743 63.510 63.100 -0.555 0.000 0.763 564 P CB 0.896 32.498 31.700 -0.163 0.000 0.810 565 A N 3.857 126.509 122.820 -0.280 0.000 1.958 565 A HA -0.263 4.060 4.320 0.006 0.000 0.221 565 A C 2.334 179.853 177.584 -0.109 0.000 1.178 565 A CA 2.567 54.500 52.037 -0.173 0.000 0.642 565 A CB -1.543 17.392 19.000 -0.109 0.000 0.816 565 A HN 0.623 nan 8.150 nan 0.000 0.453 566 S N -0.089 115.561 115.700 -0.083 0.000 2.355 566 S HA -0.152 4.322 4.470 0.006 0.000 0.222 566 S C 1.944 176.519 174.600 -0.042 0.000 1.031 566 S CA 1.982 60.154 58.200 -0.046 0.000 0.993 566 S CB -1.213 61.971 63.200 -0.026 0.000 0.859 566 S HN 1.198 nan 8.310 nan 0.000 0.453 567 V N 0.028 119.910 119.914 -0.053 0.000 2.591 567 V HA 0.155 4.278 4.120 0.006 0.000 0.249 567 V C 2.408 178.483 176.094 -0.033 0.000 1.053 567 V CA 1.239 63.518 62.300 -0.035 0.000 1.068 567 V CB -1.081 30.728 31.823 -0.023 0.000 0.689 567 V HN 0.488 nan 8.190 nan 0.000 0.462 568 L N -0.184 121.001 121.223 -0.063 0.000 2.046 568 L HA -0.080 4.263 4.340 0.006 0.000 0.208 568 L C 3.099 179.964 176.870 -0.010 0.000 1.077 568 L CA 1.974 56.785 54.840 -0.048 0.000 0.747 568 L CB -0.459 41.543 42.059 -0.095 0.000 0.896 568 L HN 0.240 nan 8.230 nan 0.000 0.432 569 R N -0.464 120.025 120.500 -0.019 0.000 2.115 569 R HA -0.076 4.267 4.340 0.006 0.000 0.226 569 R C 2.397 178.710 176.300 0.023 0.000 1.100 569 R CA 1.144 57.246 56.100 0.004 0.000 0.980 569 R CB -0.335 29.957 30.300 -0.013 0.000 0.875 569 R HN 0.334 nan 8.270 nan 0.000 0.445 570 A N 0.474 123.300 122.820 0.010 0.000 1.898 570 A HA -0.079 4.245 4.320 0.006 0.000 0.216 570 A C 2.263 179.863 177.584 0.027 0.000 1.181 570 A CA 1.107 53.153 52.037 0.014 0.000 0.620 570 A CB -0.378 18.621 19.000 -0.001 0.000 0.819 570 A HN 0.102 nan 8.150 nan 0.000 0.442 571 V N -0.092 119.838 119.914 0.026 0.000 2.407 571 V HA -0.226 3.897 4.120 0.006 0.000 0.248 571 V C 3.008 179.145 176.094 0.071 0.000 1.055 571 V CA 1.862 64.182 62.300 0.033 0.000 1.049 571 V CB -1.150 30.686 31.823 0.022 0.000 0.662 571 V HN 0.605 nan 8.190 nan 0.000 0.455 572 A N -0.190 122.705 122.820 0.126 0.000 1.873 572 A HA -0.234 4.089 4.320 0.006 0.000 0.215 572 A C 2.277 180.046 177.584 0.310 0.000 1.186 572 A CA 1.993 54.206 52.037 0.294 0.000 0.616 572 A CB -0.495 18.680 19.000 0.292 0.000 0.823 572 A HN 0.479 nan 8.150 nan 0.000 0.442 573 K N -0.582 119.917 120.400 0.165 0.000 2.160 573 K HA -0.187 4.136 4.320 0.006 0.000 0.206 573 K C 2.242 178.904 176.600 0.102 0.000 1.047 573 K CA 1.797 58.154 56.287 0.117 0.000 0.930 573 K CB -0.112 32.424 32.500 0.061 0.000 0.720 573 K HN 0.510 nan 8.250 nan 0.000 0.450 574 R N -0.296 120.256 120.500 0.086 0.000 2.087 574 R HA -0.028 4.315 4.340 0.006 0.000 0.216 574 R C 1.655 177.995 176.300 0.067 0.000 1.114 574 R CA 0.712 56.847 56.100 0.059 0.000 1.002 574 R CB 0.103 30.422 30.300 0.031 0.000 0.903 574 R HN 0.050 nan 8.270 nan 0.000 0.445 575 E N 0.274 120.503 120.200 0.049 0.000 2.051 575 E HA -0.192 4.162 4.350 0.006 0.000 0.192 575 E C 1.897 178.499 176.600 0.003 0.000 0.991 575 E CA 1.402 57.788 56.400 -0.023 0.000 0.799 575 E CB -0.493 29.118 29.700 -0.147 0.000 0.748 575 E HN 0.398 nan 8.360 nan 0.000 0.449 576 Y N 0.283 120.665 120.300 0.136 0.000 2.114 576 Y HA -0.137 4.416 4.550 0.005 0.000 0.284 576 Y C -0.438 175.507 175.900 0.075 0.000 1.143 576 Y CA 1.691 59.899 58.100 0.181 0.000 1.135 576 Y CB -1.772 36.795 38.460 0.180 0.000 0.980 576 Y HN 0.189 nan 8.280 nan 0.000 0.499 577 P HA -0.200 nan 4.420 nan 0.000 0.216 577 P C 1.265 178.572 177.300 0.012 0.000 1.150 577 P CA 2.090 65.213 63.100 0.038 0.000 0.837 577 P CB -0.037 31.680 31.700 0.027 0.000 0.786 578 K N -0.753 119.682 120.400 0.058 0.000 2.057 578 K HA -0.176 4.147 4.320 0.006 0.000 0.207 578 K C 2.013 178.676 176.600 0.106 0.000 1.049 578 K CA 1.293 57.619 56.287 0.065 0.000 0.931 578 K CB -0.810 31.733 32.500 0.071 0.000 0.714 578 K HN -0.015 nan 8.250 nan 0.000 0.440 579 F N 1.399 121.366 119.950 0.029 0.000 2.102 579 F HA -0.126 4.404 4.527 0.006 0.000 0.298 579 F C 1.474 177.328 175.800 0.089 0.000 1.105 579 F CA 1.386 59.427 58.000 0.069 0.000 1.239 579 F CB -0.516 38.489 39.000 0.008 0.000 0.991 579 F HN -0.012 nan 8.300 nan 0.000 0.474 580 L N 0.178 120.964 121.223 -0.728 0.000 2.093 580 L HA -0.164 4.180 4.340 0.006 0.000 0.208 580 L C 2.599 179.323 176.870 -0.245 0.000 1.085 580 L CA 1.140 55.532 54.840 -0.747 0.000 0.755 580 L CB -0.632 41.145 42.059 -0.469 0.000 0.904 580 L HN 0.030 nan 8.230 nan 0.000 0.435 581 K N -0.298 120.039 120.400 -0.106 0.000 2.062 581 K HA -0.108 4.215 4.320 0.006 0.000 0.205 581 K C 2.271 178.870 176.600 -0.001 0.000 1.051 581 K CA 0.937 57.219 56.287 -0.009 0.000 0.941 581 K CB -0.119 32.383 32.500 0.002 0.000 0.719 581 K HN 0.028 nan 8.250 nan 0.000 0.440 582 R N 0.422 120.948 120.500 0.043 0.000 2.066 582 R HA -0.062 4.281 4.340 0.006 0.000 0.232 582 R C 2.139 178.512 176.300 0.121 0.000 1.131 582 R CA 1.194 57.362 56.100 0.114 0.000 0.955 582 R CB -0.891 29.527 30.300 0.196 0.000 0.851 582 R HN 0.166 nan 8.270 nan 0.000 0.432 583 F N 0.890 120.823 119.950 -0.028 0.000 2.102 583 F HA -0.211 4.319 4.527 0.006 0.000 0.298 583 F C 2.102 177.809 175.800 -0.155 0.000 1.105 583 F CA 2.243 60.154 58.000 -0.149 0.000 1.239 583 F CB -0.898 37.887 39.000 -0.359 0.000 0.991 583 F HN 0.198 nan 8.300 nan 0.000 0.474 584 T N -2.363 111.951 114.554 -0.401 0.000 2.915 584 T HA -0.135 4.219 4.350 0.006 0.000 0.269 584 T C 2.182 176.649 174.700 -0.388 0.000 1.071 584 T CA 1.204 62.999 62.100 -0.509 0.000 1.132 584 T CB -0.991 67.645 68.868 -0.388 0.000 0.878 584 T HN 0.410 nan 8.240 nan 0.000 0.479 585 S N 0.226 115.794 115.700 -0.220 0.000 2.446 585 S HA -0.033 4.440 4.470 0.006 0.000 0.225 585 S C 1.908 176.409 174.600 -0.165 0.000 1.016 585 S CA 0.205 58.309 58.200 -0.160 0.000 0.943 585 S CB -0.877 62.280 63.200 -0.071 0.000 0.786 585 S HN 0.612 nan 8.310 nan 0.000 0.508 586 Y N 2.443 122.573 120.300 -0.283 0.000 2.181 586 Y HA -0.041 4.512 4.550 0.005 0.000 0.288 586 Y C 2.121 177.737 175.900 -0.475 0.000 1.146 586 Y CA 1.632 59.562 58.100 -0.283 0.000 1.164 586 Y CB -0.546 37.808 38.460 -0.176 0.000 0.982 586 Y HN 0.150 nan 8.280 nan 0.000 0.515 587 V N 0.880 120.361 119.914 -0.721 0.000 2.407 587 V HA -0.329 3.795 4.120 0.006 0.000 0.248 587 V C 2.263 177.964 176.094 -0.655 0.000 1.055 587 V CA 2.271 64.021 62.300 -0.916 0.000 1.049 587 V CB -0.710 30.633 31.823 -0.800 0.000 0.662 587 V HN 0.478 nan 8.190 nan 0.000 0.455 588 Q N -0.014 119.506 119.800 -0.466 0.000 2.084 588 Q HA -0.232 4.112 4.340 0.006 0.000 0.202 588 Q C 2.281 178.098 176.000 -0.306 0.000 0.978 588 Q CA 1.918 57.523 55.803 -0.330 0.000 0.844 588 Q CB -0.100 28.491 28.738 -0.246 0.000 0.898 588 Q HN 0.862 nan 8.270 nan 0.000 0.426 589 E N -0.173 119.830 120.200 -0.330 0.000 2.299 589 E HA -0.064 4.290 4.350 0.006 0.000 0.193 589 E C 1.626 178.038 176.600 -0.314 0.000 0.998 589 E CA 0.299 56.541 56.400 -0.265 0.000 0.851 589 E CB 0.043 29.628 29.700 -0.192 0.000 0.795 589 E HN -0.001 nan 8.360 nan 0.000 0.492 590 K N 1.111 121.203 120.400 -0.513 0.000 2.211 590 K HA -0.040 4.284 4.320 0.006 0.000 0.203 590 K C 2.135 178.560 176.600 -0.293 0.000 1.050 590 K CA 1.740 57.739 56.287 -0.480 0.000 0.945 590 K CB -0.100 31.882 32.500 -0.864 0.000 0.732 590 K HN 0.395 nan 8.250 nan 0.000 0.451 591 T N -2.484 111.886 114.554 -0.306 0.000 3.022 591 T HA 0.310 4.663 4.350 0.006 0.000 0.250 591 T C 0.818 175.422 174.700 -0.161 0.000 1.060 591 T CA -0.061 61.919 62.100 -0.200 0.000 1.013 591 T CB 0.136 68.875 68.868 -0.214 0.000 0.982 591 T HN 0.046 nan 8.240 nan 0.000 0.508 592 A N 1.121 123.841 122.820 -0.166 0.000 2.561 592 A HA 0.493 4.817 4.320 0.006 0.000 0.251 592 A C 1.703 179.229 177.584 -0.096 0.000 1.062 592 A CA 0.400 52.361 52.037 -0.126 0.000 0.761 592 A CB -1.303 17.625 19.000 -0.120 0.000 0.986 592 A HN 1.555 nan 8.150 nan 0.000 0.510 593 G N 2.099 110.850 108.800 -0.082 0.000 2.157 593 G HA2 -0.196 3.767 3.960 0.006 0.000 0.239 593 G HA3 -0.196 3.767 3.960 0.006 0.000 0.239 593 G C 0.153 175.018 174.900 -0.058 0.000 0.982 593 G CA 0.569 45.632 45.100 -0.062 0.000 0.650 593 G HN 0.837 nan 8.290 nan 0.000 0.527 594 K N 0.754 121.110 120.400 -0.072 0.000 2.221 594 K HA 0.562 4.886 4.320 0.006 0.000 0.243 594 K C -2.472 174.083 176.600 -0.075 0.000 0.968 594 K CA -1.910 54.337 56.287 -0.066 0.000 0.846 594 K CB 1.939 34.398 32.500 -0.069 0.000 1.141 594 K HN 0.029 nan 8.250 nan 0.000 0.434 595 P HA 0.094 nan 4.420 nan 0.000 0.269 595 P C -0.334 176.893 177.300 -0.122 0.000 1.209 595 P CA 0.109 63.170 63.100 -0.064 0.000 0.776 595 P CB 0.383 32.062 31.700 -0.034 0.000 0.876 596 I N 2.491 122.960 120.570 -0.170 0.000 2.396 596 I HA 0.051 4.225 4.170 0.006 0.000 0.289 596 I C 0.792 176.689 176.117 -0.367 0.000 1.056 596 I CA -0.706 60.373 61.300 -0.369 0.000 1.365 596 I CB 0.498 38.120 38.000 -0.629 0.000 1.407 596 I HN 0.190 nan 8.210 nan 0.000 0.509 597 L N 8.780 129.796 121.223 -0.344 0.000 2.312 597 L HA 0.381 4.724 4.340 0.006 0.000 0.287 597 L C -0.534 176.182 176.870 -0.255 0.000 1.091 597 L CA 0.402 55.080 54.840 -0.272 0.000 0.846 597 L CB -0.452 41.397 42.059 -0.350 0.000 1.219 597 L HN 0.254 nan 8.230 nan 0.000 0.439 598 F N 0.000 119.984 119.950 0.057 0.000 2.286 598 F HA 0.000 4.530 4.527 0.005 0.000 0.279 598 F CA 0.000 58.085 58.000 0.142 0.000 1.383 598 F CB 0.000 39.073 39.000 0.122 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574