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 1snx_1_B DATA FIRST_RESID 357 DATA SEQUENCE VIDPSELTFV QEIGSGQFGL VHLGYWLNKD KVAIKTIREG AMSEEDFIEE DATA SEQUENCE AEVMMKLSHP KLVQLYGVCL EQAPICLVFE FMEHGCLSDY LRTQRGLFAA DATA SEQUENCE ETLLGMCLDV CEGMAYLEEA CVIHRDLAAR NCLVGENQVI KVSDFGXXXX DATA SEQUENCE XXXXXXXXXX XXXXPVKWAS PEVFSFSRYS SKSDVWSFGV LMWEVFSEGK DATA SEQUENCE IPYENRSNSE VVEDISTGFR LYKPRLASTH VYQIMNHCWK ERPEDRPAFS DATA SEQUENCE RLLRQLAEIA ESG 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 357 V HA 0.000 nan 4.120 nan 0.000 0.244 357 V C 0.000 176.067 176.094 -0.046 0.000 1.182 357 V CA 0.000 62.281 62.300 -0.033 0.000 1.235 357 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 358 I N 3.921 124.478 120.570 -0.022 0.000 2.496 358 I HA 0.498 4.669 4.170 0.002 0.000 0.285 358 I C 0.507 176.622 176.117 -0.002 0.000 1.080 358 I CA 0.340 61.630 61.300 -0.018 0.000 1.404 358 I CB 0.916 38.916 38.000 0.000 0.000 1.403 358 I HN 0.486 nan 8.210 nan 0.000 0.539 359 D N 7.889 128.272 120.400 -0.028 0.000 2.252 359 D HA 0.490 5.131 4.640 0.002 0.000 0.245 359 D C -2.224 174.100 176.300 0.041 0.000 1.009 359 D CA -1.095 52.902 54.000 -0.006 0.000 0.870 359 D CB 3.036 43.731 40.800 -0.175 0.000 1.251 359 D HN 0.232 nan 8.370 nan 0.000 0.460 360 P HA 0.137 nan 4.420 nan 0.000 0.341 360 P C -0.267 177.102 177.300 0.115 0.000 1.297 360 P CA -0.355 62.802 63.100 0.094 0.000 0.761 360 P CB 0.681 32.442 31.700 0.102 0.000 1.574 361 S N -0.762 115.006 115.700 0.113 0.000 3.700 361 S HA 0.130 4.601 4.470 0.002 0.000 0.192 361 S C 0.529 175.225 174.600 0.160 0.000 1.430 361 S CA -0.328 57.959 58.200 0.144 0.000 0.999 361 S CB -1.307 61.961 63.200 0.113 0.000 1.411 361 S HN 0.195 nan 8.310 nan 0.000 0.491 362 E N 1.385 121.712 120.200 0.211 0.000 2.474 362 E HA 0.168 4.519 4.350 0.002 0.000 0.195 362 E C -0.140 176.601 176.600 0.236 0.000 1.039 362 E CA 0.017 56.540 56.400 0.204 0.000 0.881 362 E CB 0.246 30.094 29.700 0.247 0.000 0.970 362 E HN 0.597 nan 8.360 nan 0.000 0.486 363 L N 0.842 122.212 121.223 0.245 0.000 2.371 363 L HA 0.280 4.621 4.340 0.002 0.000 0.272 363 L C 0.143 177.092 176.870 0.132 0.000 1.124 363 L CA -0.348 54.585 54.840 0.154 0.000 0.816 363 L CB 0.665 42.713 42.059 -0.018 0.000 1.129 363 L HN -0.198 nan 8.230 nan 0.000 0.448 364 T N 2.453 117.053 114.554 0.076 0.000 3.042 364 T HA 0.389 4.740 4.350 0.002 0.000 0.356 364 T C -0.170 174.581 174.700 0.085 0.000 1.233 364 T CA -0.345 61.820 62.100 0.108 0.000 1.038 364 T CB -0.347 68.553 68.868 0.055 0.000 1.089 364 T HN 0.135 nan 8.240 nan 0.000 0.531 365 F N 2.486 122.466 119.950 0.051 0.000 2.571 365 F HA 0.059 4.587 4.527 0.002 0.000 0.384 365 F C 1.525 177.374 175.800 0.081 0.000 1.058 365 F CA -0.130 57.913 58.000 0.072 0.000 1.200 365 F CB 0.131 39.133 39.000 0.003 0.000 1.077 365 F HN 0.285 nan 8.300 nan 0.000 0.558 366 V N 2.035 122.069 119.914 0.201 0.000 2.391 366 V HA -0.002 4.119 4.120 0.002 0.000 0.237 366 V C 0.980 177.170 176.094 0.160 0.000 1.046 366 V CA 0.988 63.365 62.300 0.129 0.000 1.053 366 V CB -0.231 31.627 31.823 0.058 0.000 0.704 366 V HN 0.661 nan 8.190 nan 0.000 0.475 367 Q N -1.093 118.810 119.800 0.172 0.000 3.080 367 Q HA 0.528 4.869 4.340 0.002 0.000 0.380 367 Q C -0.941 175.079 176.000 0.032 0.000 0.757 367 Q CA -0.536 55.342 55.803 0.125 0.000 0.878 367 Q CB 2.055 30.831 28.738 0.065 0.000 1.438 367 Q HN 0.391 nan 8.270 nan 0.000 0.419 368 E N 0.553 120.710 120.200 -0.072 0.000 2.367 368 E HA 0.569 4.920 4.350 0.002 0.000 0.273 368 E C -1.151 175.414 176.600 -0.058 0.000 0.903 368 E CA -0.426 55.830 56.400 -0.239 0.000 0.764 368 E CB 2.040 31.593 29.700 -0.245 0.000 1.252 368 E HN 0.517 nan 8.360 nan 0.000 0.446 369 I N -0.413 120.136 120.570 -0.034 0.000 2.771 369 I HA 0.512 4.683 4.170 0.002 0.000 0.268 369 I C -0.455 175.698 176.117 0.061 0.000 1.589 369 I CA -0.646 60.683 61.300 0.049 0.000 0.838 369 I CB 0.993 39.063 38.000 0.118 0.000 1.551 369 I HN 0.583 nan 8.210 nan 0.000 0.545 370 G N 2.354 111.182 108.800 0.047 0.000 3.160 370 G HA2 0.226 4.187 3.960 0.002 0.000 0.573 370 G HA3 0.226 4.187 3.960 0.002 0.000 0.573 370 G C -0.725 174.215 174.900 0.067 0.000 1.286 370 G CA -0.202 44.938 45.100 0.066 0.000 1.151 370 G HN 0.871 nan 8.290 nan 0.000 0.555 371 S N 0.885 116.626 115.700 0.068 0.000 2.766 371 S HA 1.084 5.555 4.470 0.002 0.000 0.307 371 S C 0.532 175.185 174.600 0.088 0.000 1.121 371 S CA 0.081 58.326 58.200 0.075 0.000 0.980 371 S CB 2.467 65.705 63.200 0.063 0.000 1.159 371 S HN 2.755 nan 8.310 nan 0.000 0.546 372 G N -0.428 108.429 108.800 0.094 0.000 2.347 372 G HA2 0.169 4.130 3.960 0.002 0.000 0.321 372 G HA3 0.169 4.130 3.960 0.002 0.000 0.321 372 G C -1.544 173.432 174.900 0.127 0.000 1.412 372 G CA -0.854 44.308 45.100 0.102 0.000 0.990 372 G HN 0.816 nan 8.290 nan 0.000 0.637 373 Q N -0.002 119.881 119.800 0.138 0.000 2.835 373 Q HA 0.610 4.951 4.340 0.002 0.000 0.235 373 Q C -0.505 175.698 176.000 0.339 0.000 1.313 373 Q CA -0.430 55.477 55.803 0.173 0.000 1.053 373 Q CB -0.250 28.570 28.738 0.138 0.000 1.443 373 Q HN 0.640 nan 8.270 nan 0.000 0.576 374 F N -0.369 119.604 119.950 0.039 0.000 3.340 374 F HA 0.208 4.736 4.527 0.002 0.000 0.400 374 F C -0.229 175.601 175.800 0.049 0.000 1.095 374 F CA 0.596 58.619 58.000 0.038 0.000 0.705 374 F CB 0.929 39.958 39.000 0.048 0.000 1.825 374 F HN 0.380 nan 8.300 nan 0.000 0.463 375 G N 2.114 111.006 108.800 0.153 0.000 1.834 375 G HA2 0.348 4.309 3.960 0.002 0.000 0.247 375 G HA3 0.348 4.309 3.960 0.002 0.000 0.247 375 G C -1.459 173.533 174.900 0.152 0.000 1.691 375 G CA -0.835 44.337 45.100 0.120 0.000 0.922 375 G HN 0.107 nan 8.290 nan 0.000 0.682 376 L N 2.701 124.022 121.223 0.163 0.000 2.283 376 L HA 0.323 4.664 4.340 0.002 0.000 0.287 376 L C 0.794 177.792 176.870 0.212 0.000 1.073 376 L CA -0.997 53.948 54.840 0.175 0.000 0.822 376 L CB 1.378 43.568 42.059 0.219 0.000 1.186 376 L HN 0.332 nan 8.230 nan 0.000 0.436 377 V N 3.510 123.503 119.914 0.132 0.000 2.493 377 V HA -0.044 4.077 4.120 0.002 0.000 0.292 377 V C 0.348 176.476 176.094 0.056 0.000 1.016 377 V CA 0.134 62.526 62.300 0.152 0.000 1.097 377 V CB -0.416 31.491 31.823 0.141 0.000 0.947 377 V HN 0.555 nan 8.190 nan 0.000 0.479 378 H N 4.749 123.935 119.070 0.195 0.000 2.792 378 H HA 0.270 4.827 4.556 0.002 0.000 0.298 378 H C -0.242 175.121 175.328 0.060 0.000 1.042 378 H CA -0.917 55.251 56.048 0.199 0.000 1.300 378 H CB 1.789 31.810 29.762 0.431 0.000 1.431 378 H HN 0.617 nan 8.280 nan 0.000 0.496 379 L N 4.028 125.321 121.223 0.118 0.000 2.615 379 L HA 0.265 4.606 4.340 0.002 0.000 0.271 379 L C 0.289 177.130 176.870 -0.048 0.000 1.183 379 L CA 0.682 55.516 54.840 -0.010 0.000 0.933 379 L CB -0.102 41.912 42.059 -0.074 0.000 1.199 379 L HN 0.705 nan 8.230 nan 0.000 0.487 380 G N 3.493 112.202 108.800 -0.151 0.000 2.725 380 G HA2 0.518 4.479 3.960 0.002 0.000 0.288 380 G HA3 0.518 4.479 3.960 0.002 0.000 0.288 380 G C -2.087 172.802 174.900 -0.018 0.000 1.399 380 G CA -0.505 44.512 45.100 -0.139 0.000 0.859 380 G HN 0.351 nan 8.290 nan 0.000 0.479 381 Y N -0.592 119.608 120.300 -0.165 0.000 2.376 381 Y HA 0.524 5.074 4.550 0.001 0.000 0.340 381 Y C -0.819 175.088 175.900 0.010 0.000 0.965 381 Y CA -1.123 56.924 58.100 -0.087 0.000 1.078 381 Y CB 2.135 40.546 38.460 -0.081 0.000 1.193 381 Y HN 0.632 nan 8.280 nan 0.000 0.452 382 W N 6.165 127.406 121.300 -0.098 0.000 2.361 382 W HA 0.499 5.160 4.660 0.002 0.000 0.309 382 W C 0.025 176.520 176.519 -0.041 0.000 1.122 382 W CA -1.426 55.861 57.345 -0.096 0.000 1.208 382 W CB 0.487 29.836 29.460 -0.186 0.000 1.246 382 W HN 0.663 nan 8.180 nan 0.000 0.490 383 L N 4.279 125.317 121.223 -0.308 0.000 4.914 383 L HA -0.535 3.806 4.340 0.002 0.000 0.443 383 L C 1.599 178.373 176.870 -0.160 0.000 1.095 383 L CA 1.333 55.940 54.840 -0.388 0.000 0.975 383 L CB -2.057 39.557 42.059 -0.742 0.000 1.914 383 L HN 0.807 nan 8.230 nan 0.000 0.837 384 N N -1.466 117.227 118.700 -0.011 0.000 2.679 384 N HA -0.273 4.468 4.740 0.002 0.000 0.208 384 N C 1.241 176.839 175.510 0.147 0.000 1.118 384 N CA 1.998 55.111 53.050 0.105 0.000 1.882 384 N CB -0.897 37.589 38.487 -0.003 0.000 0.903 384 N HN 0.295 nan 8.380 nan 0.000 0.525 385 K N 1.129 121.515 120.400 -0.024 0.000 2.160 385 K HA -0.029 4.292 4.320 0.002 0.000 0.206 385 K C -0.572 176.016 176.600 -0.020 0.000 1.047 385 K CA 1.874 58.139 56.287 -0.037 0.000 0.930 385 K CB -0.443 31.980 32.500 -0.129 0.000 0.720 385 K HN 0.634 nan 8.250 nan 0.000 0.450 386 D N -0.066 120.299 120.400 -0.057 0.000 2.527 386 D HA 0.137 4.778 4.640 0.002 0.000 0.233 386 D C -0.631 175.394 176.300 -0.458 0.000 1.063 386 D CA -0.575 53.329 54.000 -0.161 0.000 0.880 386 D CB 1.960 42.705 40.800 -0.092 0.000 1.457 386 D HN -0.125 nan 8.370 nan 0.000 0.475 387 K N 0.741 120.807 120.400 -0.557 0.000 2.098 387 K HA 0.557 4.878 4.320 0.002 0.000 0.261 387 K C -0.405 175.955 176.600 -0.400 0.000 0.987 387 K CA -0.521 55.281 56.287 -0.808 0.000 0.916 387 K CB 1.177 33.331 32.500 -0.576 0.000 1.039 387 K HN 0.384 nan 8.250 nan 0.000 0.455 388 V N -1.972 117.747 119.914 -0.324 0.000 3.121 388 V HA 0.864 4.985 4.120 0.002 0.000 0.308 388 V C -1.874 174.313 176.094 0.156 0.000 1.492 388 V CA -0.902 61.369 62.300 -0.048 0.000 1.034 388 V CB 1.416 33.131 31.823 -0.179 0.000 1.066 388 V HN 0.821 nan 8.190 nan 0.000 0.472 389 A N 1.256 124.231 122.820 0.258 0.000 2.499 389 A HA 0.820 5.141 4.320 0.002 0.000 0.280 389 A C -0.847 176.869 177.584 0.221 0.000 1.135 389 A CA -0.402 51.840 52.037 0.341 0.000 0.744 389 A CB 0.493 19.761 19.000 0.446 0.000 1.213 389 A HN 0.950 nan 8.150 nan 0.000 0.434 390 I N 1.702 122.337 120.570 0.109 0.000 2.371 390 I HA 0.279 4.450 4.170 0.002 0.000 0.290 390 I C 0.429 176.657 176.117 0.185 0.000 1.028 390 I CA -0.266 61.073 61.300 0.065 0.000 1.345 390 I CB 1.496 39.444 38.000 -0.087 0.000 1.407 390 I HN 0.619 nan 8.210 nan 0.000 0.501 391 K N 6.098 126.566 120.400 0.114 0.000 2.334 391 K HA 0.315 4.636 4.320 0.002 0.000 0.265 391 K C -0.128 176.530 176.600 0.098 0.000 1.039 391 K CA -0.472 55.905 56.287 0.150 0.000 0.920 391 K CB 0.849 33.447 32.500 0.164 0.000 1.160 391 K HN 0.757 nan 8.250 nan 0.000 0.451 392 T N 1.606 116.248 114.554 0.147 0.000 2.874 392 T HA 0.296 4.647 4.350 0.002 0.000 0.281 392 T C 1.160 175.843 174.700 -0.028 0.000 0.994 392 T CA -0.936 61.196 62.100 0.054 0.000 1.015 392 T CB 0.868 69.780 68.868 0.075 0.000 1.028 392 T HN 0.223 nan 8.240 nan 0.000 0.523 393 I N 0.232 120.715 120.570 -0.145 0.000 6.128 393 I HA 0.465 4.636 4.170 0.002 0.000 0.232 393 I C 1.828 177.849 176.117 -0.161 0.000 0.852 393 I CA -0.161 60.997 61.300 -0.238 0.000 1.894 393 I CB -0.473 37.270 38.000 -0.428 0.000 1.406 393 I HN 0.707 nan 8.210 nan 0.000 0.471 394 R N -0.780 119.611 120.500 -0.183 0.000 5.346 394 R HA 0.233 4.574 4.340 0.002 0.000 0.089 394 R C 0.372 176.605 176.300 -0.111 0.000 0.653 394 R CA 0.056 56.090 56.100 -0.110 0.000 0.754 394 R CB 1.239 31.500 30.300 -0.066 0.000 0.957 394 R HN 0.324 nan 8.270 nan 0.000 0.374 395 E N -1.892 118.246 120.200 -0.103 0.000 1.376 395 E HA 0.068 4.419 4.350 0.002 0.000 0.202 395 E C 0.497 177.059 176.600 -0.063 0.000 0.934 395 E CA 0.638 56.987 56.400 -0.085 0.000 0.997 395 E CB 0.802 30.467 29.700 -0.060 0.000 4.505 395 E HN 0.456 nan 8.360 nan 0.000 0.688 396 G N 0.132 108.906 108.800 -0.044 0.000 3.581 396 G HA2 0.372 4.333 3.960 0.002 0.000 0.248 396 G HA3 0.372 4.333 3.960 0.002 0.000 0.248 396 G C 1.013 175.921 174.900 0.012 0.000 1.037 396 G CA 0.573 45.665 45.100 -0.013 0.000 0.902 396 G HN 0.177 nan 8.290 nan 0.000 0.512 397 A N 0.069 122.878 122.820 -0.018 0.000 2.014 397 A HA 0.596 4.917 4.320 0.002 0.000 0.218 397 A C 0.839 178.433 177.584 0.015 0.000 1.163 397 A CA 1.275 53.333 52.037 0.035 0.000 0.652 397 A CB -0.053 18.875 19.000 -0.119 0.000 0.808 397 A HN 0.543 nan 8.150 nan 0.000 0.449 398 M N -1.369 118.166 119.600 -0.109 0.000 2.426 398 M HA 0.375 4.856 4.480 0.002 0.000 0.289 398 M C -0.999 175.281 176.300 -0.033 0.000 1.168 398 M CA -0.240 55.030 55.300 -0.050 0.000 0.933 398 M CB 1.765 34.261 32.600 -0.173 0.000 1.750 398 M HN 0.040 nan 8.290 nan 0.000 0.494 399 S N 1.790 117.512 115.700 0.037 0.000 2.580 399 S HA 0.066 4.537 4.470 0.002 0.000 0.261 399 S C 0.749 175.392 174.600 0.072 0.000 1.366 399 S CA -0.253 57.971 58.200 0.040 0.000 0.996 399 S CB 0.473 63.705 63.200 0.054 0.000 0.902 399 S HN 0.794 nan 8.310 nan 0.000 0.566 400 E N 1.305 121.548 120.200 0.072 0.000 2.016 400 E HA -0.173 4.178 4.350 0.002 0.000 0.190 400 E C 2.253 178.973 176.600 0.200 0.000 0.985 400 E CA 1.183 57.667 56.400 0.139 0.000 0.802 400 E CB -0.238 29.508 29.700 0.076 0.000 0.762 400 E HN 0.859 nan 8.360 nan 0.000 0.448 401 E N 1.843 122.099 120.200 0.094 0.000 2.033 401 E HA -0.289 4.062 4.350 0.002 0.000 0.199 401 E C 1.927 178.549 176.600 0.037 0.000 1.011 401 E CA 1.549 57.975 56.400 0.044 0.000 0.815 401 E CB -0.408 29.306 29.700 0.024 0.000 0.755 401 E HN 0.088 nan 8.360 nan 0.000 0.451 402 D N 0.846 121.285 120.400 0.065 0.000 2.321 402 D HA -0.280 4.361 4.640 0.002 0.000 0.194 402 D C 1.897 178.239 176.300 0.069 0.000 1.013 402 D CA 2.232 56.274 54.000 0.070 0.000 0.863 402 D CB -0.466 40.395 40.800 0.102 0.000 1.011 402 D HN 0.366 nan 8.370 nan 0.000 0.457 403 F N 0.923 120.849 119.950 -0.039 0.000 2.202 403 F HA -0.126 4.402 4.527 0.001 0.000 0.301 403 F C 2.319 178.079 175.800 -0.066 0.000 1.082 403 F CA 1.027 58.988 58.000 -0.065 0.000 1.313 403 F CB -0.457 38.475 39.000 -0.113 0.000 1.024 403 F HN 0.034 nan 8.300 nan 0.000 0.495 404 I N 0.771 121.038 120.570 -0.506 0.000 2.286 404 I HA -0.263 3.908 4.170 0.002 0.000 0.248 404 I C 2.624 178.508 176.117 -0.389 0.000 1.115 404 I CA 1.795 62.748 61.300 -0.578 0.000 1.392 404 I CB -0.670 37.213 38.000 -0.194 0.000 1.065 404 I HN 0.367 nan 8.210 nan 0.000 0.418 405 E N 1.331 121.394 120.200 -0.228 0.000 2.007 405 E HA -0.318 4.033 4.350 0.002 0.000 0.194 405 E C 2.109 178.597 176.600 -0.186 0.000 0.999 405 E CA 1.795 58.100 56.400 -0.159 0.000 0.811 405 E CB -0.143 29.505 29.700 -0.087 0.000 0.762 405 E HN 0.460 nan 8.360 nan 0.000 0.450 406 E N -0.093 120.000 120.200 -0.179 0.000 2.049 406 E HA -0.223 4.128 4.350 0.002 0.000 0.198 406 E C 1.803 178.259 176.600 -0.241 0.000 1.007 406 E CA 1.346 57.641 56.400 -0.174 0.000 0.809 406 E CB -0.250 29.387 29.700 -0.105 0.000 0.749 406 E HN 0.361 nan 8.360 nan 0.000 0.450 407 A N 0.168 122.777 122.820 -0.352 0.000 2.248 407 A HA -0.120 4.201 4.320 0.002 0.000 0.210 407 A C 1.675 179.092 177.584 -0.278 0.000 1.174 407 A CA 0.912 52.738 52.037 -0.352 0.000 0.750 407 A CB -0.256 18.422 19.000 -0.537 0.000 0.780 407 A HN 0.316 nan 8.150 nan 0.000 0.478 408 E N -1.328 118.724 120.200 -0.246 0.000 2.190 408 E HA -0.003 4.348 4.350 0.002 0.000 0.191 408 E C 1.685 178.208 176.600 -0.129 0.000 0.978 408 E CA 0.640 56.935 56.400 -0.174 0.000 0.839 408 E CB 0.134 29.741 29.700 -0.155 0.000 0.787 408 E HN 0.346 nan 8.360 nan 0.000 0.473 409 V N 0.710 120.543 119.914 -0.135 0.000 2.878 409 V HA -0.075 4.046 4.120 0.002 0.000 0.250 409 V C 1.912 177.943 176.094 -0.105 0.000 1.075 409 V CA 0.828 63.066 62.300 -0.105 0.000 1.096 409 V CB -0.066 31.692 31.823 -0.107 0.000 0.724 409 V HN 0.303 nan 8.190 nan 0.000 0.467 410 M N -0.965 118.542 119.600 -0.156 0.000 2.267 410 M HA -0.186 4.295 4.480 0.002 0.000 0.263 410 M C 1.916 178.188 176.300 -0.047 0.000 1.063 410 M CA 1.873 57.082 55.300 -0.152 0.000 1.090 410 M CB -0.174 32.307 32.600 -0.197 0.000 1.392 410 M HN 0.328 nan 8.290 nan 0.000 0.422 411 M N -1.301 118.262 119.600 -0.061 0.000 2.558 411 M HA -0.087 4.394 4.480 0.002 0.000 0.255 411 M C 1.845 178.140 176.300 -0.008 0.000 1.113 411 M CA 0.837 56.114 55.300 -0.038 0.000 1.097 411 M CB -0.211 32.350 32.600 -0.064 0.000 1.426 411 M HN -0.006 nan 8.290 nan 0.000 0.488 412 K N 1.330 121.729 120.400 -0.003 0.000 2.167 412 K HA 0.115 4.436 4.320 0.002 0.000 0.203 412 K C 0.215 176.873 176.600 0.096 0.000 1.052 412 K CA 0.738 57.039 56.287 0.023 0.000 0.956 412 K CB 0.162 32.661 32.500 -0.002 0.000 0.735 412 K HN 0.230 nan 8.250 nan 0.000 0.451 413 L N 0.889 122.200 121.223 0.147 0.000 2.325 413 L HA 0.469 4.810 4.340 0.002 0.000 0.278 413 L C -0.572 176.459 176.870 0.268 0.000 1.023 413 L CA -0.909 54.142 54.840 0.351 0.000 0.811 413 L CB 1.863 44.171 42.059 0.414 0.000 1.249 413 L HN 0.076 nan 8.230 nan 0.000 0.431 414 S N 0.724 116.511 115.700 0.145 0.000 2.582 414 S HA 0.492 4.963 4.470 0.002 0.000 0.287 414 S C -1.498 172.898 174.600 -0.341 0.000 1.146 414 S CA -0.837 57.326 58.200 -0.062 0.000 0.941 414 S CB 1.431 64.606 63.200 -0.042 0.000 1.115 414 S HN 0.812 nan 8.310 nan 0.000 0.458 415 H N 2.331 121.177 119.070 -0.373 0.000 3.012 415 H HA 0.437 4.994 4.556 0.002 0.000 0.367 415 H C -2.906 172.296 175.328 -0.210 0.000 1.211 415 H CA -1.541 54.268 56.048 -0.397 0.000 1.139 415 H CB 2.365 31.781 29.762 -0.578 0.000 1.838 415 H HN 0.376 nan 8.280 nan 0.000 0.550 416 P HA -0.069 nan 4.420 nan 0.000 0.234 416 P C 0.454 177.806 177.300 0.087 0.000 1.162 416 P CA 0.970 64.038 63.100 -0.053 0.000 0.759 416 P CB 0.316 31.932 31.700 -0.140 0.000 0.813 417 K N -2.061 118.447 120.400 0.179 0.000 2.440 417 K HA 0.268 4.589 4.320 0.002 0.000 0.207 417 K C 0.433 177.001 176.600 -0.054 0.000 1.112 417 K CA 0.066 56.372 56.287 0.031 0.000 1.036 417 K CB 0.728 33.215 32.500 -0.021 0.000 0.935 417 K HN 0.235 nan 8.250 nan 0.000 0.564 418 L N 1.596 122.795 121.223 -0.039 0.000 2.309 418 L HA 0.351 4.692 4.340 0.002 0.000 0.282 418 L C 0.211 177.046 176.870 -0.057 0.000 1.036 418 L CA -1.111 53.670 54.840 -0.097 0.000 0.806 418 L CB 1.960 44.008 42.059 -0.018 0.000 1.220 418 L HN -0.325 nan 8.230 nan 0.000 0.429 419 V N 3.437 123.290 119.914 -0.102 0.000 2.509 419 V HA -0.082 4.039 4.120 0.002 0.000 0.297 419 V C 0.496 176.618 176.094 0.046 0.000 1.014 419 V CA 0.173 62.420 62.300 -0.087 0.000 1.127 419 V CB 0.335 31.986 31.823 -0.287 0.000 0.925 419 V HN 0.718 nan 8.190 nan 0.000 0.480 420 Q N 4.029 123.853 119.800 0.040 0.000 2.267 420 Q HA 0.444 4.785 4.340 0.002 0.000 0.255 420 Q C -0.492 175.580 176.000 0.120 0.000 0.923 420 Q CA -0.605 55.218 55.803 0.034 0.000 0.925 420 Q CB 2.071 30.769 28.738 -0.066 0.000 1.195 420 Q HN 0.607 nan 8.270 nan 0.000 0.417 421 L N 1.641 122.937 121.223 0.122 0.000 2.334 421 L HA 0.287 4.628 4.340 0.002 0.000 0.272 421 L C -0.612 176.158 176.870 -0.166 0.000 1.020 421 L CA -0.065 54.870 54.840 0.158 0.000 0.812 421 L CB 0.925 43.083 42.059 0.165 0.000 1.264 421 L HN 0.566 nan 8.230 nan 0.000 0.439 422 Y N 1.894 122.127 120.300 -0.111 0.000 2.344 422 Y HA 0.576 5.126 4.550 0.001 0.000 0.261 422 Y C 1.265 176.977 175.900 -0.314 0.000 1.080 422 Y CA 0.788 58.742 58.100 -0.245 0.000 1.151 422 Y CB -0.432 37.788 38.460 -0.399 0.000 1.059 422 Y HN 0.623 nan 8.280 nan 0.000 0.490 423 G N -0.916 107.763 108.800 -0.202 0.000 3.015 423 G HA2 0.585 4.546 3.960 0.002 0.000 0.281 423 G HA3 0.585 4.546 3.960 0.002 0.000 0.281 423 G C -1.906 172.883 174.900 -0.185 0.000 1.386 423 G CA -0.593 44.366 45.100 -0.235 0.000 0.959 423 G HN -0.006 nan 8.290 nan 0.000 0.522 424 V N -1.321 118.519 119.914 -0.124 0.000 2.962 424 V HA 0.473 4.594 4.120 0.002 0.000 0.313 424 V C -0.574 175.513 176.094 -0.012 0.000 1.099 424 V CA -0.783 61.487 62.300 -0.050 0.000 0.971 424 V CB 1.891 33.713 31.823 -0.001 0.000 1.028 424 V HN 0.841 nan 8.190 nan 0.000 0.430 425 C N 4.090 123.404 119.300 0.024 0.000 2.683 425 C HA 0.437 4.898 4.460 0.002 0.000 0.371 425 C C 1.547 176.555 174.990 0.031 0.000 1.330 425 C CA -0.268 58.767 59.018 0.028 0.000 1.664 425 C CB -1.960 25.804 27.740 0.040 0.000 2.051 425 C HN 0.864 nan 8.230 nan 0.000 0.544 426 L N 0.655 121.918 121.223 0.067 0.000 2.549 426 L HA 0.027 4.368 4.340 0.002 0.000 0.229 426 L C 1.832 178.719 176.870 0.028 0.000 1.158 426 L CA 0.768 55.653 54.840 0.076 0.000 0.842 426 L CB -0.462 41.672 42.059 0.125 0.000 0.952 426 L HN 0.465 nan 8.230 nan 0.000 0.452 427 E N 1.718 121.932 120.200 0.023 0.000 2.565 427 E HA -0.054 4.297 4.350 0.002 0.000 0.212 427 E C -0.194 176.406 176.600 0.000 0.000 1.341 427 E CA 0.218 56.628 56.400 0.017 0.000 1.236 427 E CB -0.394 29.323 29.700 0.028 0.000 1.246 427 E HN 0.374 nan 8.360 nan 0.000 0.446 428 Q N -1.886 117.906 119.800 -0.014 0.000 3.240 428 Q HA -0.243 4.098 4.340 0.002 0.000 0.025 428 Q C 0.066 176.038 176.000 -0.047 0.000 1.713 428 Q CA 1.155 56.938 55.803 -0.033 0.000 0.238 428 Q CB -1.253 27.471 28.738 -0.024 0.000 0.585 428 Q HN 0.485 nan 8.270 nan 0.000 0.322 429 A N 1.012 123.790 122.820 -0.070 0.000 5.508 429 A HA 0.101 4.422 4.320 0.002 0.000 0.220 429 A C -2.451 175.061 177.584 -0.119 0.000 2.507 429 A CA -0.271 51.711 52.037 -0.091 0.000 0.675 429 A CB -1.428 17.521 19.000 -0.086 0.000 0.923 429 A HN 0.770 nan 8.150 nan 0.000 0.343 430 P HA 0.401 nan 4.420 nan 0.000 0.264 430 P C -0.196 177.009 177.300 -0.158 0.000 1.537 430 P CA 0.289 63.292 63.100 -0.161 0.000 1.189 430 P CB -0.926 30.663 31.700 -0.186 0.000 1.687 431 I N 3.845 124.292 120.570 -0.205 0.000 2.978 431 I HA -0.148 4.023 4.170 0.002 0.000 0.293 431 I C 1.240 177.198 176.117 -0.266 0.000 1.218 431 I CA 0.547 61.696 61.300 -0.251 0.000 1.393 431 I CB -0.711 37.010 38.000 -0.465 0.000 1.394 431 I HN 0.408 nan 8.210 nan 0.000 0.541 432 C N 5.296 124.535 119.300 -0.102 0.000 3.108 432 C HA 0.842 5.303 4.460 0.002 0.000 0.321 432 C C -0.395 174.595 174.990 -0.001 0.000 1.357 432 C CA -1.153 57.840 59.018 -0.042 0.000 1.562 432 C CB 1.267 29.040 27.740 0.055 0.000 2.003 432 C HN 0.611 nan 8.230 nan 0.000 0.460 433 L N 0.749 121.939 121.223 -0.054 0.000 2.342 433 L HA 0.765 5.106 4.340 0.002 0.000 0.271 433 L C -0.587 176.119 176.870 -0.272 0.000 1.008 433 L CA -0.290 54.435 54.840 -0.192 0.000 0.818 433 L CB 2.065 43.916 42.059 -0.346 0.000 1.296 433 L HN 0.692 nan 8.230 nan 0.000 0.427 434 V N 4.846 124.588 119.914 -0.287 0.000 2.284 434 V HA 0.366 4.487 4.120 0.002 0.000 0.274 434 V C -0.065 175.986 176.094 -0.072 0.000 1.023 434 V CA -0.513 61.673 62.300 -0.190 0.000 0.808 434 V CB 0.210 31.911 31.823 -0.204 0.000 1.035 434 V HN 0.488 nan 8.190 nan 0.000 0.445 435 F N 1.944 121.960 119.950 0.111 0.000 2.284 435 F HA 0.408 4.936 4.527 0.001 0.000 0.297 435 F C 1.331 177.300 175.800 0.282 0.000 1.215 435 F CA -0.765 57.335 58.000 0.166 0.000 1.120 435 F CB 0.530 39.602 39.000 0.120 0.000 1.426 435 F HN 0.512 nan 8.300 nan 0.000 0.514 436 E N 0.026 120.552 120.200 0.544 0.000 2.369 436 E HA 0.161 4.512 4.350 0.002 0.000 0.255 436 E C -1.379 175.404 176.600 0.305 0.000 1.172 436 E CA -0.598 56.100 56.400 0.497 0.000 0.932 436 E CB 0.655 30.595 29.700 0.399 0.000 1.040 436 E HN 0.425 nan 8.360 nan 0.000 0.454 437 F N 1.958 121.942 119.950 0.056 0.000 2.350 437 F HA 0.247 4.775 4.527 0.001 0.000 0.365 437 F C -0.491 175.296 175.800 -0.021 0.000 1.122 437 F CA -1.180 56.819 58.000 -0.001 0.000 1.139 437 F CB 0.752 39.705 39.000 -0.079 0.000 1.220 437 F HN 0.329 nan 8.300 nan 0.000 0.499 438 M N 5.352 124.633 119.600 -0.531 0.000 2.268 438 M HA 0.045 4.526 4.480 0.002 0.000 0.349 438 M C 1.322 177.119 176.300 -0.838 0.000 1.485 438 M CA 0.387 55.391 55.300 -0.494 0.000 1.094 438 M CB 0.309 32.706 32.600 -0.337 0.000 1.843 438 M HN 0.573 nan 8.290 nan 0.000 0.460 439 E N 2.188 122.065 120.200 -0.539 0.000 2.515 439 E HA -0.113 4.238 4.350 0.002 0.000 0.201 439 E C -0.029 176.106 176.600 -0.774 0.000 1.071 439 E CA 0.864 56.911 56.400 -0.588 0.000 0.880 439 E CB 0.072 29.453 29.700 -0.531 0.000 0.828 439 E HN 0.526 nan 8.360 nan 0.000 0.540 440 H N -0.966 117.955 119.070 -0.247 0.000 2.924 440 H HA 0.240 4.797 4.556 0.001 0.000 0.229 440 H C 0.823 176.076 175.328 -0.125 0.000 1.345 440 H CA 0.276 56.226 56.048 -0.163 0.000 1.044 440 H CB 0.208 29.778 29.762 -0.320 0.000 2.221 440 H HN 0.112 nan 8.280 nan 0.000 0.574 441 G N 1.477 110.234 108.800 -0.072 0.000 2.774 441 G HA2 -0.319 3.642 3.960 0.002 0.000 0.279 441 G HA3 -0.319 3.642 3.960 0.002 0.000 0.279 441 G C 0.608 175.497 174.900 -0.019 0.000 1.372 441 G CA -0.217 44.869 45.100 -0.024 0.000 0.913 441 G HN 0.740 nan 8.290 nan 0.000 0.562 442 C N 0.062 119.372 119.300 0.016 0.000 2.576 442 C HA 0.551 5.012 4.460 0.002 0.000 0.401 442 C C 2.173 177.207 174.990 0.073 0.000 1.314 442 C CA -0.179 58.850 59.018 0.019 0.000 1.855 442 C CB 0.178 27.931 27.740 0.022 0.000 2.537 442 C HN 1.660 nan 8.230 nan 0.000 0.578 443 L N 4.069 125.328 121.223 0.059 0.000 2.195 443 L HA -0.249 4.092 4.340 0.002 0.000 0.225 443 L C 2.554 179.526 176.870 0.169 0.000 1.096 443 L CA 2.646 57.561 54.840 0.125 0.000 0.814 443 L CB -1.380 40.733 42.059 0.091 0.000 0.901 443 L HN 1.073 nan 8.230 nan 0.000 0.446 444 S N -0.693 115.080 115.700 0.122 0.000 2.492 444 S HA -0.279 4.192 4.470 0.002 0.000 0.234 444 S C 1.716 176.392 174.600 0.127 0.000 1.050 444 S CA 1.862 60.135 58.200 0.122 0.000 1.203 444 S CB -0.626 62.636 63.200 0.102 0.000 1.161 444 S HN 0.697 nan 8.310 nan 0.000 0.417 445 D N -0.693 119.783 120.400 0.127 0.000 2.265 445 D HA -0.109 4.532 4.640 0.002 0.000 0.208 445 D C 1.569 177.960 176.300 0.152 0.000 0.977 445 D CA 1.038 55.111 54.000 0.122 0.000 0.871 445 D CB -0.369 40.501 40.800 0.117 0.000 0.925 445 D HN 0.642 nan 8.370 nan 0.000 0.485 446 Y N 1.099 121.441 120.300 0.069 0.000 2.439 446 Y HA -0.031 4.520 4.550 0.001 0.000 0.292 446 Y C 2.102 178.078 175.900 0.127 0.000 1.130 446 Y CA 0.716 58.873 58.100 0.094 0.000 1.254 446 Y CB -0.104 38.408 38.460 0.086 0.000 1.000 446 Y HN -0.095 nan 8.280 nan 0.000 0.554 447 L N -0.784 120.501 121.223 0.103 0.000 2.044 447 L HA -0.143 4.198 4.340 0.002 0.000 0.205 447 L C 2.450 179.203 176.870 -0.195 0.000 1.075 447 L CA 1.004 55.793 54.840 -0.085 0.000 0.747 447 L CB -0.485 41.539 42.059 -0.058 0.000 0.903 447 L HN 0.077 nan 8.230 nan 0.000 0.435 448 R N -0.153 120.297 120.500 -0.082 0.000 2.256 448 R HA -0.163 4.178 4.340 0.002 0.000 0.216 448 R C 1.464 177.707 176.300 -0.094 0.000 1.080 448 R CA 1.904 57.959 56.100 -0.074 0.000 0.848 448 R CB -1.128 29.169 30.300 -0.005 0.000 0.794 448 R HN 0.339 nan 8.270 nan 0.000 0.438 449 T N -0.902 113.620 114.554 -0.053 0.000 2.560 449 T HA -0.180 4.171 4.350 0.002 0.000 0.354 449 T C 0.791 175.449 174.700 -0.071 0.000 1.051 449 T CA 0.889 62.961 62.100 -0.048 0.000 1.032 449 T CB 0.579 69.434 68.868 -0.020 0.000 1.057 449 T HN 0.489 nan 8.240 nan 0.000 0.529 450 Q N -0.919 118.863 119.800 -0.030 0.000 2.177 450 Q HA -0.218 4.123 4.340 0.002 0.000 0.174 450 Q C 0.582 176.754 176.000 0.288 0.000 0.609 450 Q CA 1.796 57.631 55.803 0.052 0.000 1.453 450 Q CB -1.288 27.377 28.738 -0.122 0.000 1.591 450 Q HN 0.767 nan 8.270 nan 0.000 0.818 451 R N -0.867 119.639 120.500 0.010 0.000 2.829 451 R HA 0.067 4.408 4.340 0.002 0.000 0.267 451 R C 1.587 177.873 176.300 -0.022 0.000 0.985 451 R CA 1.658 57.640 56.100 -0.197 0.000 1.128 451 R CB -0.513 29.668 30.300 -0.198 0.000 1.010 451 R HN 0.503 nan 8.270 nan 0.000 0.449 452 G N 2.672 111.401 108.800 -0.118 0.000 3.246 452 G HA2 -0.400 3.561 3.960 0.002 0.000 0.227 452 G HA3 -0.400 3.561 3.960 0.002 0.000 0.227 452 G C 0.914 175.913 174.900 0.165 0.000 1.291 452 G CA 0.750 45.856 45.100 0.009 0.000 0.900 452 G HN 0.635 nan 8.290 nan 0.000 0.538 453 L N -0.347 121.021 121.223 0.241 0.000 2.661 453 L HA 0.329 4.670 4.340 0.002 0.000 0.236 453 L C 0.770 177.752 176.870 0.186 0.000 1.176 453 L CA 0.264 55.202 54.840 0.163 0.000 0.836 453 L CB -0.817 41.278 42.059 0.060 0.000 0.960 453 L HN 0.118 nan 8.230 nan 0.000 0.455 454 F N 1.086 120.990 119.950 -0.076 0.000 2.394 454 F HA 0.653 5.182 4.527 0.003 0.000 0.340 454 F C 0.841 176.601 175.800 -0.066 0.000 1.105 454 F CA -1.250 56.702 58.000 -0.080 0.000 1.124 454 F CB 0.654 39.587 39.000 -0.110 0.000 1.145 454 F HN -0.098 nan 8.300 nan 0.000 0.505 455 A N 1.884 124.763 122.820 0.098 0.000 2.517 455 A HA 0.802 5.123 4.320 0.002 0.000 0.280 455 A C 1.038 178.646 177.584 0.039 0.000 1.353 455 A CA 0.182 52.250 52.037 0.052 0.000 0.907 455 A CB -0.037 18.976 19.000 0.021 0.000 1.495 455 A HN 0.818 nan 8.150 nan 0.000 0.506 456 A N -1.285 121.557 122.820 0.036 0.000 1.887 456 A HA 0.094 4.415 4.320 0.002 0.000 0.212 456 A C 1.491 179.093 177.584 0.030 0.000 1.198 456 A CA 1.230 53.292 52.037 0.042 0.000 0.628 456 A CB -0.774 18.288 19.000 0.104 0.000 0.847 456 A HN 0.803 nan 8.150 nan 0.000 0.449 457 E N 0.023 120.245 120.200 0.038 0.000 2.463 457 E HA -0.085 4.266 4.350 0.002 0.000 0.201 457 E C 1.316 177.923 176.600 0.011 0.000 1.045 457 E CA 1.266 57.687 56.400 0.035 0.000 0.872 457 E CB -0.228 29.488 29.700 0.028 0.000 0.797 457 E HN 0.602 nan 8.360 nan 0.000 0.538 458 T N 0.467 115.016 114.554 -0.009 0.000 3.021 458 T HA 0.080 4.431 4.350 0.002 0.000 0.245 458 T C 1.906 176.587 174.700 -0.031 0.000 1.028 458 T CA 0.047 62.135 62.100 -0.021 0.000 1.139 458 T CB 0.037 68.883 68.868 -0.037 0.000 0.884 458 T HN 0.044 nan 8.240 nan 0.000 0.457 459 L N 0.832 122.000 121.223 -0.092 0.000 1.989 459 L HA -0.063 4.278 4.340 0.002 0.000 0.211 459 L C 2.444 179.219 176.870 -0.159 0.000 1.071 459 L CA 0.948 55.659 54.840 -0.214 0.000 0.749 459 L CB -0.622 41.048 42.059 -0.648 0.000 0.890 459 L HN 0.184 nan 8.230 nan 0.000 0.431 460 L N 0.545 121.707 121.223 -0.102 0.000 2.081 460 L HA -0.138 4.203 4.340 0.002 0.000 0.212 460 L C 1.994 178.901 176.870 0.062 0.000 1.080 460 L CA 1.879 56.761 54.840 0.070 0.000 0.754 460 L CB -1.074 41.067 42.059 0.137 0.000 0.893 460 L HN 0.196 nan 8.230 nan 0.000 0.433 461 G N -1.802 107.015 108.800 0.028 0.000 3.340 461 G HA2 0.088 4.049 3.960 0.002 0.000 0.240 461 G HA3 0.088 4.049 3.960 0.002 0.000 0.240 461 G C 0.862 175.778 174.900 0.027 0.000 1.327 461 G CA 0.385 45.502 45.100 0.028 0.000 1.170 461 G HN 0.440 nan 8.290 nan 0.000 0.520 462 M N -1.476 118.151 119.600 0.044 0.000 2.146 462 M HA 0.062 4.543 4.480 0.002 0.000 0.194 462 M C 2.144 178.505 176.300 0.101 0.000 1.652 462 M CA 0.163 55.495 55.300 0.053 0.000 0.986 462 M CB 0.176 32.805 32.600 0.047 0.000 1.496 462 M HN 0.129 nan 8.290 nan 0.000 0.576 463 C N 1.855 121.237 119.300 0.136 0.000 2.401 463 C HA -0.104 4.357 4.460 0.002 0.000 0.286 463 C C 2.556 177.714 174.990 0.281 0.000 1.332 463 C CA 0.795 59.965 59.018 0.255 0.000 1.795 463 C CB -1.507 26.391 27.740 0.264 0.000 1.922 463 C HN 0.477 nan 8.230 nan 0.000 0.520 464 L N 0.246 121.567 121.223 0.164 0.000 2.162 464 L HA -0.053 4.288 4.340 0.002 0.000 0.205 464 L C 2.426 179.341 176.870 0.074 0.000 1.086 464 L CA 1.243 56.150 54.840 0.110 0.000 0.778 464 L CB -0.616 41.488 42.059 0.075 0.000 0.928 464 L HN 0.319 nan 8.230 nan 0.000 0.446 465 D N -0.114 120.327 120.400 0.069 0.000 2.123 465 D HA -0.165 4.476 4.640 0.002 0.000 0.196 465 D C 2.187 178.505 176.300 0.030 0.000 0.992 465 D CA 1.414 55.437 54.000 0.038 0.000 0.833 465 D CB 0.119 40.937 40.800 0.031 0.000 0.954 465 D HN 0.166 nan 8.370 nan 0.000 0.455 466 V N 0.683 120.655 119.914 0.096 0.000 2.346 466 V HA -0.193 3.928 4.120 0.002 0.000 0.244 466 V C 2.751 178.886 176.094 0.067 0.000 1.037 466 V CA 1.019 63.388 62.300 0.115 0.000 1.029 466 V CB -0.613 31.380 31.823 0.283 0.000 0.663 466 V HN 0.313 nan 8.190 nan 0.000 0.454 467 C N 0.476 119.839 119.300 0.104 0.000 2.413 467 C HA -0.204 4.257 4.460 0.002 0.000 0.276 467 C C 2.740 177.712 174.990 -0.031 0.000 1.236 467 C CA 1.849 60.839 59.018 -0.047 0.000 1.735 467 C CB -0.896 26.821 27.740 -0.038 0.000 2.031 467 C HN 0.673 nan 8.230 nan 0.000 0.474 468 E N -0.049 120.123 120.200 -0.046 0.000 2.005 468 E HA -0.110 4.241 4.350 0.002 0.000 0.198 468 E C 2.350 178.813 176.600 -0.229 0.000 1.010 468 E CA 1.433 57.758 56.400 -0.125 0.000 0.825 468 E CB -0.743 28.885 29.700 -0.121 0.000 0.769 468 E HN 0.740 nan 8.360 nan 0.000 0.456 469 G N 1.978 110.644 108.800 -0.223 0.000 2.808 469 G HA2 -0.375 3.586 3.960 0.002 0.000 0.225 469 G HA3 -0.375 3.586 3.960 0.002 0.000 0.225 469 G C 1.503 176.274 174.900 -0.214 0.000 1.210 469 G CA 1.870 46.831 45.100 -0.232 0.000 0.777 469 G HN 0.080 nan 8.290 nan 0.000 0.640 470 M N 0.795 120.233 119.600 -0.270 0.000 2.065 470 M HA -0.095 4.386 4.480 0.002 0.000 0.259 470 M C 3.172 179.180 176.300 -0.487 0.000 1.069 470 M CA 1.675 56.666 55.300 -0.514 0.000 1.110 470 M CB -1.524 30.457 32.600 -1.031 0.000 1.328 470 M HN 0.391 nan 8.290 nan 0.000 0.405 471 A N 0.262 122.904 122.820 -0.298 0.000 1.906 471 A HA -0.309 4.012 4.320 0.002 0.000 0.222 471 A C 2.099 179.629 177.584 -0.091 0.000 1.282 471 A CA 2.562 54.540 52.037 -0.099 0.000 0.675 471 A CB -1.673 17.319 19.000 -0.014 0.000 0.838 471 A HN 0.587 nan 8.150 nan 0.000 0.469 472 Y N 0.537 120.718 120.300 -0.200 0.000 2.014 472 Y HA -0.265 4.286 4.550 0.002 0.000 0.272 472 Y C 2.124 177.966 175.900 -0.097 0.000 1.164 472 Y CA 2.291 60.316 58.100 -0.125 0.000 1.114 472 Y CB -0.642 37.737 38.460 -0.136 0.000 0.961 472 Y HN 0.253 nan 8.280 nan 0.000 0.489 473 L N 0.218 121.337 121.223 -0.172 0.000 2.131 473 L HA -0.221 4.120 4.340 0.002 0.000 0.210 473 L C 2.565 179.302 176.870 -0.222 0.000 1.092 473 L CA 1.849 56.559 54.840 -0.217 0.000 0.759 473 L CB -0.801 41.226 42.059 -0.054 0.000 0.903 473 L HN 0.409 nan 8.230 nan 0.000 0.435 474 E N 0.545 120.593 120.200 -0.252 0.000 2.058 474 E HA -0.291 4.060 4.350 0.002 0.000 0.194 474 E C 2.144 178.669 176.600 -0.124 0.000 0.997 474 E CA 1.595 57.883 56.400 -0.187 0.000 0.801 474 E CB -0.007 29.595 29.700 -0.164 0.000 0.746 474 E HN 0.434 nan 8.360 nan 0.000 0.450 475 E N -0.297 119.815 120.200 -0.146 0.000 2.112 475 E HA -0.064 4.287 4.350 0.002 0.000 0.190 475 E C 1.718 178.201 176.600 -0.195 0.000 0.979 475 E CA 0.679 57.001 56.400 -0.130 0.000 0.814 475 E CB -0.040 29.605 29.700 -0.092 0.000 0.762 475 E HN 0.340 nan 8.360 nan 0.000 0.460 476 A N 0.562 123.168 122.820 -0.356 0.000 2.277 476 A HA -0.054 4.267 4.320 0.002 0.000 0.208 476 A C 0.758 178.216 177.584 -0.210 0.000 1.202 476 A CA 0.523 52.328 52.037 -0.385 0.000 0.762 476 A CB -1.090 17.507 19.000 -0.672 0.000 0.770 476 A HN 0.433 nan 8.150 nan 0.000 0.487 477 C N -1.012 118.192 119.300 -0.160 0.000 2.386 477 C HA -0.043 4.418 4.460 0.002 0.000 0.233 477 C C 0.217 175.156 174.990 -0.085 0.000 1.136 477 C CA 0.298 59.259 59.018 -0.094 0.000 2.793 477 C CB -3.107 24.592 27.740 -0.068 0.000 1.670 477 C HN 0.517 nan 8.230 nan 0.000 0.343 478 V N 4.433 124.300 119.914 -0.078 0.000 2.841 478 V HA 0.624 4.745 4.120 0.002 0.000 0.310 478 V C -0.102 175.988 176.094 -0.006 0.000 1.090 478 V CA -0.678 61.599 62.300 -0.038 0.000 0.930 478 V CB 2.236 34.046 31.823 -0.022 0.000 1.014 478 V HN 0.407 nan 8.190 nan 0.000 0.425 479 I N 3.666 124.247 120.570 0.019 0.000 2.479 479 I HA 0.234 4.405 4.170 0.002 0.000 0.279 479 I C 0.216 176.384 176.117 0.084 0.000 1.102 479 I CA -0.387 60.939 61.300 0.043 0.000 1.196 479 I CB 0.112 38.125 38.000 0.021 0.000 1.427 479 I HN 0.706 nan 8.210 nan 0.000 0.503 480 H N 6.548 125.629 119.070 0.017 0.000 3.432 480 H HA 0.113 4.670 4.556 0.002 0.000 0.252 480 H C 0.523 175.855 175.328 0.007 0.000 1.397 480 H CA 0.189 56.273 56.048 0.060 0.000 1.549 480 H CB 0.188 29.980 29.762 0.051 0.000 1.699 480 H HN 0.350 nan 8.280 nan 0.000 0.523 481 R N 3.244 123.845 120.500 0.169 0.000 4.806 481 R HA -0.010 4.331 4.340 0.002 0.000 0.194 481 R C -0.278 176.069 176.300 0.078 0.000 2.211 481 R CA 0.468 56.528 56.100 -0.067 0.000 1.801 481 R CB -0.222 29.831 30.300 -0.412 0.000 1.251 481 R HN 0.506 nan 8.270 nan 0.000 0.747 482 D N -0.213 120.319 120.400 0.218 0.000 4.219 482 D HA -0.076 4.565 4.640 0.002 0.000 0.164 482 D C -1.223 175.023 176.300 -0.090 0.000 1.175 482 D CA -0.308 53.756 54.000 0.107 0.000 1.344 482 D CB -0.517 40.355 40.800 0.119 0.000 1.172 482 D HN 0.109 nan 8.370 nan 0.000 0.848 483 L N 1.399 122.411 121.223 -0.350 0.000 2.410 483 L HA 0.767 5.108 4.340 0.002 0.000 0.273 483 L C -0.248 176.500 176.870 -0.204 0.000 1.152 483 L CA 0.881 55.439 54.840 -0.471 0.000 0.855 483 L CB 0.671 42.564 42.059 -0.276 0.000 1.129 483 L HN 0.372 nan 8.230 nan 0.000 0.463 484 A N 3.758 126.456 122.820 -0.204 0.000 2.540 484 A HA 0.674 4.995 4.320 0.002 0.000 0.291 484 A C 0.506 178.035 177.584 -0.090 0.000 1.083 484 A CA -0.178 51.695 52.037 -0.274 0.000 0.650 484 A CB 0.067 18.502 19.000 -0.941 0.000 1.292 484 A HN 1.128 nan 8.150 nan 0.000 0.435 485 A N 0.037 122.876 122.820 0.032 0.000 1.978 485 A HA -0.124 4.197 4.320 0.002 0.000 0.220 485 A C 1.678 179.287 177.584 0.041 0.000 1.170 485 A CA 2.074 54.178 52.037 0.112 0.000 0.636 485 A CB -0.552 18.594 19.000 0.243 0.000 0.810 485 A HN 1.099 nan 8.150 nan 0.000 0.448 486 R N -1.311 119.160 120.500 -0.048 0.000 2.391 486 R HA 0.249 4.590 4.340 0.002 0.000 0.249 486 R C 0.101 176.380 176.300 -0.035 0.000 0.957 486 R CA 0.480 56.561 56.100 -0.032 0.000 1.093 486 R CB -0.110 30.159 30.300 -0.052 0.000 1.156 486 R HN 0.338 nan 8.270 nan 0.000 0.526 487 N N -0.487 118.193 118.700 -0.033 0.000 2.166 487 N HA 0.093 4.834 4.740 0.002 0.000 0.222 487 N C -0.426 175.084 175.510 0.000 0.000 1.282 487 N CA -0.165 52.889 53.050 0.005 0.000 0.890 487 N CB 0.660 39.175 38.487 0.047 0.000 1.114 487 N HN 0.092 nan 8.380 nan 0.000 0.494 488 C N 1.510 120.804 119.300 -0.011 0.000 2.422 488 C HA 0.611 5.072 4.460 0.002 0.000 0.364 488 C C 0.488 175.452 174.990 -0.042 0.000 1.251 488 C CA -0.516 58.485 59.018 -0.030 0.000 2.441 488 C CB 0.400 28.141 27.740 0.002 0.000 2.393 488 C HN 0.167 nan 8.230 nan 0.000 0.606 489 L N 1.164 122.342 121.223 -0.075 0.000 2.371 489 L HA 0.662 5.003 4.340 0.002 0.000 0.262 489 L C -0.730 176.073 176.870 -0.113 0.000 1.006 489 L CA -0.651 54.132 54.840 -0.096 0.000 0.818 489 L CB 1.574 43.549 42.059 -0.141 0.000 1.354 489 L HN 0.359 nan 8.230 nan 0.000 0.415 490 V N 0.542 120.367 119.914 -0.149 0.000 2.539 490 V HA 0.800 4.921 4.120 0.002 0.000 0.292 490 V C 0.490 176.506 176.094 -0.130 0.000 1.045 490 V CA -0.039 62.126 62.300 -0.226 0.000 0.945 490 V CB 1.186 32.673 31.823 -0.559 0.000 0.993 490 V HN 0.992 nan 8.190 nan 0.000 0.464 491 G N 1.911 110.672 108.800 -0.065 0.000 3.366 491 G HA2 0.358 4.319 3.960 0.002 0.000 0.179 491 G HA3 0.358 4.319 3.960 0.002 0.000 0.179 491 G C -0.175 174.805 174.900 0.134 0.000 1.143 491 G CA -0.392 44.725 45.100 0.029 0.000 0.810 491 G HN 0.530 nan 8.290 nan 0.000 0.697 492 E N 2.003 122.223 120.200 0.034 0.000 2.431 492 E HA 0.105 4.456 4.350 0.002 0.000 0.208 492 E C 0.101 176.728 176.600 0.045 0.000 1.299 492 E CA 0.722 57.148 56.400 0.044 0.000 1.080 492 E CB -0.740 28.969 29.700 0.016 0.000 1.114 492 E HN 0.559 nan 8.360 nan 0.000 0.489 493 N N 0.110 118.835 118.700 0.042 0.000 4.414 493 N HA -0.159 4.582 4.740 0.002 0.000 0.281 493 N C -0.414 175.057 175.510 -0.065 0.000 0.876 493 N CA 0.276 53.314 53.050 -0.020 0.000 0.740 493 N CB -0.942 37.543 38.487 -0.004 0.000 1.526 493 N HN 0.031 nan 8.380 nan 0.000 0.617 494 Q N -2.430 117.291 119.800 -0.132 0.000 2.151 494 Q HA -0.213 4.128 4.340 0.002 0.000 0.161 494 Q C 0.342 176.292 176.000 -0.084 0.000 0.610 494 Q CA 2.094 57.827 55.803 -0.117 0.000 1.451 494 Q CB -2.004 26.689 28.738 -0.075 0.000 1.538 494 Q HN 0.841 nan 8.270 nan 0.000 0.864 495 V N 2.700 122.576 119.914 -0.063 0.000 2.694 495 V HA 0.037 4.158 4.120 0.002 0.000 0.306 495 V C 0.782 176.842 176.094 -0.057 0.000 1.054 495 V CA 0.506 62.782 62.300 -0.041 0.000 1.161 495 V CB 0.427 32.233 31.823 -0.028 0.000 0.916 495 V HN 0.117 nan 8.190 nan 0.000 0.490 496 I N 4.377 124.925 120.570 -0.038 0.000 2.418 496 I HA 0.530 4.701 4.170 0.002 0.000 0.287 496 I C -0.060 176.032 176.117 -0.042 0.000 1.008 496 I CA -0.769 60.506 61.300 -0.042 0.000 1.104 496 I CB 1.372 39.366 38.000 -0.010 0.000 1.264 496 I HN 0.649 nan 8.210 nan 0.000 0.438 497 K N 4.175 124.534 120.400 -0.069 0.000 2.207 497 K HA 0.708 5.029 4.320 0.002 0.000 0.255 497 K C -0.590 175.933 176.600 -0.128 0.000 0.941 497 K CA -0.651 55.582 56.287 -0.091 0.000 0.825 497 K CB 2.735 35.177 32.500 -0.096 0.000 1.119 497 K HN 0.308 nan 8.250 nan 0.000 0.430 498 V N 1.549 121.353 119.914 -0.182 0.000 3.036 498 V HA 0.437 4.558 4.120 0.002 0.000 0.308 498 V C 0.148 176.010 176.094 -0.387 0.000 1.070 498 V CA -0.282 61.874 62.300 -0.240 0.000 1.056 498 V CB 1.406 33.066 31.823 -0.272 0.000 1.084 498 V HN 1.082 nan 8.190 nan 0.000 0.471 499 S N -0.589 114.925 115.700 -0.310 0.000 2.694 499 S HA 0.419 4.890 4.470 0.002 0.000 0.273 499 S C -0.550 174.093 174.600 0.071 0.000 1.180 499 S CA -0.150 57.911 58.200 -0.231 0.000 0.864 499 S CB 1.517 64.557 63.200 -0.266 0.000 1.198 499 S HN 0.702 nan 8.310 nan 0.000 0.499 500 D N 0.009 120.529 120.400 0.199 0.000 2.978 500 D HA -0.142 4.499 4.640 0.002 0.000 0.205 500 D C 0.446 176.808 176.300 0.103 0.000 1.093 500 D CA 1.667 55.775 54.000 0.181 0.000 1.006 500 D CB -1.776 39.101 40.800 0.129 0.000 1.116 500 D HN 0.612 nan 8.370 nan 0.000 0.419 501 F N -0.071 119.579 119.950 -0.499 0.000 2.050 501 F HA 0.437 4.965 4.527 0.002 0.000 0.251 501 F C 1.670 177.304 175.800 -0.276 0.000 1.053 501 F CA -0.104 57.426 58.000 -0.784 0.000 1.191 501 F CB -0.273 38.210 39.000 -0.862 0.000 1.806 501 F HN 0.176 nan 8.300 nan 0.000 0.529 522 V N 0.105 120.090 119.914 0.120 0.000 2.427 522 V HA -0.239 3.882 4.120 0.002 0.000 0.248 522 V C 2.319 178.382 176.094 -0.052 0.000 1.051 522 V CA 1.593 63.917 62.300 0.039 0.000 1.048 522 V CB -0.325 31.402 31.823 -0.160 0.000 0.666 522 V HN 0.348 nan 8.190 nan 0.000 0.456 523 K N -0.544 119.773 120.400 -0.138 0.000 2.049 523 K HA -0.265 4.056 4.320 0.002 0.000 0.219 523 K C 1.748 178.138 176.600 -0.349 0.000 1.056 523 K CA 2.344 58.354 56.287 -0.461 0.000 0.946 523 K CB -0.331 31.892 32.500 -0.461 0.000 0.723 523 K HN 0.532 nan 8.250 nan 0.000 0.453 524 W N 0.774 122.072 121.300 -0.004 0.000 3.405 524 W HA 0.242 4.903 4.660 0.002 0.000 0.300 524 W C 0.500 177.054 176.519 0.058 0.000 1.286 524 W CA -0.452 56.961 57.345 0.113 0.000 1.762 524 W CB -0.214 29.349 29.460 0.173 0.000 1.087 524 W HN 0.058 nan 8.180 nan 0.000 0.703 525 A N 0.932 123.849 122.820 0.161 0.000 2.279 525 A HA 0.521 4.842 4.320 0.002 0.000 0.303 525 A C 0.522 177.818 177.584 -0.479 0.000 1.108 525 A CA -0.262 51.786 52.037 0.018 0.000 0.830 525 A CB 0.672 19.785 19.000 0.188 0.000 1.106 525 A HN 0.044 nan 8.150 nan 0.000 0.493 526 S N 0.963 116.135 115.700 -0.880 0.000 2.730 526 S HA 0.524 4.995 4.470 0.002 0.000 0.284 526 S C -2.206 171.135 174.600 -2.098 0.000 1.153 526 S CA -1.191 56.154 58.200 -1.425 0.000 0.995 526 S CB 0.800 63.618 63.200 -0.637 0.000 1.058 526 S HN 0.358 nan 8.310 nan 0.000 0.552 527 P HA -0.141 nan 4.420 nan 0.000 0.216 527 P C 0.625 177.492 177.300 -0.722 0.000 1.150 527 P CA 1.466 63.964 63.100 -1.003 0.000 0.843 527 P CB -0.132 31.406 31.700 -0.270 0.000 0.787 528 E N -1.449 118.452 120.200 -0.497 0.000 2.502 528 E HA -0.007 4.344 4.350 0.002 0.000 0.194 528 E C 1.413 177.841 176.600 -0.286 0.000 1.062 528 E CA 0.380 56.667 56.400 -0.187 0.000 0.867 528 E CB -1.078 28.549 29.700 -0.120 0.000 0.888 528 E HN 0.113 nan 8.360 nan 0.000 0.510 529 V N -0.058 119.486 119.914 -0.616 0.000 3.307 529 V HA 0.058 4.179 4.120 0.002 0.000 0.253 529 V C 1.358 177.287 176.094 -0.275 0.000 1.149 529 V CA 0.597 62.547 62.300 -0.583 0.000 1.112 529 V CB -0.510 30.865 31.823 -0.746 0.000 0.777 529 V HN 0.225 nan 8.190 nan 0.000 0.464 530 F N 0.611 120.428 119.950 -0.222 0.000 2.016 530 F HA -0.122 4.406 4.527 0.002 0.000 0.290 530 F C 2.703 178.389 175.800 -0.190 0.000 1.166 530 F CA 1.300 59.181 58.000 -0.197 0.000 1.156 530 F CB -0.765 38.108 39.000 -0.211 0.000 0.995 530 F HN -0.029 nan 8.300 nan 0.000 0.477 531 S N -0.313 115.391 115.700 0.006 0.000 2.402 531 S HA -0.079 4.392 4.470 0.002 0.000 0.229 531 S C 1.456 175.773 174.600 -0.473 0.000 1.021 531 S CA 1.314 59.347 58.200 -0.278 0.000 0.974 531 S CB -0.372 62.577 63.200 -0.418 0.000 0.800 531 S HN 0.227 nan 8.310 nan 0.000 0.484 532 F N 0.026 119.931 119.950 -0.076 0.000 2.592 532 F HA 0.331 4.859 4.527 0.002 0.000 0.280 532 F C 1.332 177.068 175.800 -0.107 0.000 1.083 532 F CA 0.145 58.096 58.000 -0.083 0.000 1.365 532 F CB 0.077 39.019 39.000 -0.096 0.000 1.100 532 F HN -0.029 nan 8.300 nan 0.000 0.633 533 S N 1.094 116.784 115.700 -0.016 0.000 3.766 533 S HA -0.230 4.241 4.470 0.002 0.000 0.416 533 S C 0.231 174.763 174.600 -0.113 0.000 0.902 533 S CA 0.201 58.288 58.200 -0.188 0.000 1.283 533 S CB -1.065 62.118 63.200 -0.028 0.000 0.891 533 S HN 0.517 nan 8.310 nan 0.000 0.556 534 R N 2.659 123.057 120.500 -0.169 0.000 2.983 534 R HA 0.268 4.609 4.340 0.002 0.000 0.300 534 R C -0.353 175.903 176.300 -0.073 0.000 1.367 534 R CA -0.517 55.546 56.100 -0.062 0.000 1.564 534 R CB -0.136 30.116 30.300 -0.080 0.000 1.314 534 R HN 0.488 nan 8.270 nan 0.000 0.622 535 Y N 0.578 120.881 120.300 0.005 0.000 2.741 535 Y HA -0.139 4.412 4.550 0.002 0.000 0.351 535 Y C 1.290 177.201 175.900 0.018 0.000 1.274 535 Y CA 1.464 59.573 58.100 0.014 0.000 1.482 535 Y CB 0.561 39.042 38.460 0.036 0.000 1.357 535 Y HN 0.532 nan 8.280 nan 0.000 0.657 536 S N -1.802 114.021 115.700 0.205 0.000 2.619 536 S HA 0.238 4.709 4.470 0.002 0.000 0.179 536 S C 0.354 175.036 174.600 0.135 0.000 0.810 536 S CA -0.111 58.166 58.200 0.129 0.000 0.898 536 S CB -0.226 63.017 63.200 0.071 0.000 1.650 536 S HN 1.149 nan 8.310 nan 0.000 0.554 537 S N 1.640 117.438 115.700 0.163 0.000 1.891 537 S HA -0.337 4.134 4.470 0.002 0.000 0.224 537 S C 1.478 176.246 174.600 0.279 0.000 0.993 537 S CA 1.979 60.285 58.200 0.178 0.000 1.595 537 S CB -1.617 61.657 63.200 0.125 0.000 2.103 537 S HN 0.673 nan 8.310 nan 0.000 0.555 538 K N 1.395 121.926 120.400 0.217 0.000 2.305 538 K HA 0.109 4.430 4.320 0.002 0.000 0.199 538 K C 2.330 179.084 176.600 0.256 0.000 1.047 538 K CA 1.166 57.584 56.287 0.218 0.000 0.976 538 K CB -0.441 32.145 32.500 0.143 0.000 0.765 538 K HN 0.802 nan 8.250 nan 0.000 0.474 539 S N 2.057 117.890 115.700 0.222 0.000 2.365 539 S HA -0.209 4.262 4.470 0.002 0.000 0.225 539 S C 1.538 176.325 174.600 0.311 0.000 1.039 539 S CA 1.595 59.917 58.200 0.204 0.000 1.033 539 S CB -0.345 62.993 63.200 0.231 0.000 0.887 539 S HN 0.221 nan 8.310 nan 0.000 0.447 540 D N 1.594 122.209 120.400 0.358 0.000 2.091 540 D HA 0.002 4.643 4.640 0.002 0.000 0.199 540 D C 2.279 178.905 176.300 0.542 0.000 0.980 540 D CA 1.148 55.400 54.000 0.420 0.000 0.831 540 D CB -0.806 40.208 40.800 0.356 0.000 0.987 540 D HN 0.284 nan 8.370 nan 0.000 0.460 541 V N 1.261 121.485 119.914 0.518 0.000 2.352 541 V HA -0.277 3.844 4.120 0.002 0.000 0.263 541 V C 2.124 178.458 176.094 0.401 0.000 1.103 541 V CA 1.858 64.307 62.300 0.249 0.000 1.099 541 V CB -0.460 31.385 31.823 0.038 0.000 0.685 541 V HN 0.387 nan 8.190 nan 0.000 0.455 542 W N 0.879 122.336 121.300 0.263 0.000 2.444 542 W HA -0.071 4.590 4.660 0.002 0.000 0.308 542 W C 2.554 179.302 176.519 0.383 0.000 1.183 542 W CA 1.651 59.184 57.345 0.314 0.000 1.340 542 W CB -0.631 28.980 29.460 0.252 0.000 1.138 542 W HN 0.351 nan 8.180 nan 0.000 0.510 543 S N 0.700 116.820 115.700 0.701 0.000 2.584 543 S HA -0.187 4.284 4.470 0.002 0.000 0.240 543 S C 1.197 176.148 174.600 0.585 0.000 0.975 543 S CA 1.052 59.626 58.200 0.624 0.000 0.949 543 S CB -0.764 62.698 63.200 0.436 0.000 0.761 543 S HN 0.327 nan 8.310 nan 0.000 0.536 544 F N 1.489 121.686 119.950 0.413 0.000 2.678 544 F HA 0.381 4.909 4.527 0.001 0.000 0.291 544 F C 1.882 177.829 175.800 0.246 0.000 1.123 544 F CA 0.322 58.507 58.000 0.308 0.000 1.395 544 F CB -0.532 38.631 39.000 0.271 0.000 1.121 544 F HN 0.129 nan 8.300 nan 0.000 0.592 545 G N 0.674 109.533 108.800 0.099 0.000 2.425 545 G HA2 -0.123 3.838 3.960 0.002 0.000 0.213 545 G HA3 -0.123 3.838 3.960 0.002 0.000 0.213 545 G C 1.642 176.681 174.900 0.231 0.000 1.201 545 G CA 1.106 46.114 45.100 -0.154 0.000 0.799 545 G HN 0.213 nan 8.290 nan 0.000 0.534 546 V N 1.480 121.776 119.914 0.638 0.000 2.220 546 V HA -0.264 3.857 4.120 0.002 0.000 0.250 546 V C 2.685 179.121 176.094 0.570 0.000 1.056 546 V CA 2.071 64.713 62.300 0.570 0.000 1.016 546 V CB -0.879 31.158 31.823 0.357 0.000 0.639 546 V HN 0.424 nan 8.190 nan 0.000 0.446 547 L N -0.890 120.723 121.223 0.651 0.000 1.976 547 L HA -0.361 3.980 4.340 0.002 0.000 0.223 547 L C 2.545 179.598 176.870 0.305 0.000 1.081 547 L CA 2.749 57.915 54.840 0.543 0.000 0.784 547 L CB -0.377 41.870 42.059 0.313 0.000 0.896 547 L HN 0.365 nan 8.230 nan 0.000 0.438 548 M N -1.191 118.423 119.600 0.023 0.000 2.124 548 M HA -0.355 4.126 4.480 0.002 0.000 0.253 548 M C 2.039 178.478 176.300 0.232 0.000 1.077 548 M CA 2.957 58.232 55.300 -0.042 0.000 1.085 548 M CB -0.611 31.760 32.600 -0.382 0.000 1.320 548 M HN 0.635 nan 8.290 nan 0.000 0.404 549 W N 1.392 122.754 121.300 0.102 0.000 2.298 549 W HA -0.290 4.372 4.660 0.002 0.000 0.328 549 W C 1.955 178.582 176.519 0.181 0.000 1.259 549 W CA 2.467 59.904 57.345 0.153 0.000 1.251 549 W CB -0.790 28.770 29.460 0.167 0.000 1.161 549 W HN 0.313 nan 8.180 nan 0.000 0.466 550 E N -0.323 120.045 120.200 0.280 0.000 2.197 550 E HA -0.326 4.025 4.350 0.002 0.000 0.205 550 E C 2.016 178.570 176.600 -0.076 0.000 1.029 550 E CA 2.091 58.508 56.400 0.027 0.000 0.828 550 E CB -0.824 29.067 29.700 0.318 0.000 0.737 550 E HN 0.289 nan 8.360 nan 0.000 0.464 551 V N 0.762 120.693 119.914 0.029 0.000 2.214 551 V HA -0.269 3.852 4.120 0.002 0.000 0.245 551 V C 2.015 177.991 176.094 -0.196 0.000 1.047 551 V CA 2.122 64.379 62.300 -0.071 0.000 0.998 551 V CB -0.648 31.134 31.823 -0.069 0.000 0.633 551 V HN 0.160 nan 8.190 nan 0.000 0.446 552 F N 0.822 120.664 119.950 -0.180 0.000 2.126 552 F HA -0.146 4.382 4.527 0.002 0.000 0.299 552 F C 2.317 177.923 175.800 -0.323 0.000 1.096 552 F CA 1.612 59.492 58.000 -0.200 0.000 1.255 552 F CB -0.878 38.044 39.000 -0.129 0.000 0.997 552 F HN 0.031 nan 8.300 nan 0.000 0.479 553 S N 0.251 115.713 115.700 -0.396 0.000 2.967 553 S HA -0.020 4.451 4.470 0.002 0.000 0.254 553 S C 0.456 174.809 174.600 -0.411 0.000 1.089 553 S CA 0.022 57.874 58.200 -0.581 0.000 1.183 553 S CB -1.298 61.039 63.200 -1.439 0.000 0.848 553 S HN 0.377 nan 8.310 nan 0.000 0.477 554 E N 0.780 120.778 120.200 -0.338 0.000 2.262 554 E HA -0.254 4.097 4.350 0.002 0.000 0.228 554 E C 0.692 177.103 176.600 -0.315 0.000 1.395 554 E CA 0.410 56.571 56.400 -0.398 0.000 0.711 554 E CB -1.686 27.742 29.700 -0.453 0.000 1.154 554 E HN 0.741 nan 8.360 nan 0.000 0.368 555 G N 0.284 108.946 108.800 -0.231 0.000 2.683 555 G HA2 -0.240 3.721 3.960 0.002 0.000 0.234 555 G HA3 -0.240 3.721 3.960 0.002 0.000 0.234 555 G C -0.475 174.386 174.900 -0.065 0.000 1.135 555 G CA -0.114 44.923 45.100 -0.104 0.000 0.975 555 G HN 0.127 nan 8.290 nan 0.000 0.511 556 K N 0.332 120.670 120.400 -0.103 0.000 2.471 556 K HA 0.516 4.837 4.320 0.002 0.000 0.252 556 K C 0.746 177.491 176.600 0.242 0.000 0.938 556 K CA -1.024 55.269 56.287 0.009 0.000 0.796 556 K CB 2.128 34.590 32.500 -0.063 0.000 1.161 556 K HN 0.271 nan 8.250 nan 0.000 0.425 557 I N 5.049 125.797 120.570 0.296 0.000 2.815 557 I HA -0.019 4.152 4.170 0.002 0.000 0.291 557 I C -1.787 174.564 176.117 0.391 0.000 1.209 557 I CA -1.003 60.505 61.300 0.348 0.000 1.431 557 I CB 0.419 38.555 38.000 0.226 0.000 1.351 557 I HN 0.335 nan 8.210 nan 0.000 0.585 558 P HA 0.214 nan 4.420 nan 0.000 0.298 558 P C -1.386 175.680 177.300 -0.390 0.000 1.314 558 P CA -0.344 62.299 63.100 -0.762 0.000 0.854 558 P CB 0.823 31.843 31.700 -1.132 0.000 1.019 559 Y N -0.702 119.365 120.300 -0.388 0.000 3.128 559 Y HA -0.215 4.335 4.550 0.002 0.000 0.187 559 Y C 1.424 177.258 175.900 -0.110 0.000 1.597 559 Y CA 0.807 58.778 58.100 -0.216 0.000 1.183 559 Y CB -2.526 35.766 38.460 -0.279 0.000 1.454 559 Y HN 0.470 nan 8.280 nan 0.000 0.460 560 E N 1.373 121.591 120.200 0.029 0.000 2.011 560 E HA -0.101 4.250 4.350 0.002 0.000 0.191 560 E C 0.899 177.530 176.600 0.051 0.000 0.979 560 E CA 0.734 57.170 56.400 0.061 0.000 0.822 560 E CB -0.016 29.734 29.700 0.084 0.000 0.782 560 E HN 0.527 nan 8.360 nan 0.000 0.459 561 N N 1.854 120.581 118.700 0.045 0.000 2.747 561 N HA 0.005 4.746 4.740 0.002 0.000 0.252 561 N C -0.779 174.740 175.510 0.015 0.000 1.352 561 N CA 0.549 53.615 53.050 0.027 0.000 0.960 561 N CB -0.052 38.447 38.487 0.020 0.000 1.303 561 N HN 0.095 nan 8.380 nan 0.000 0.518 562 R N -0.824 119.689 120.500 0.022 0.000 2.651 562 R HA 0.254 4.595 4.340 0.002 0.000 0.278 562 R C -0.634 175.661 176.300 -0.008 0.000 1.010 562 R CA -0.530 55.574 56.100 0.007 0.000 0.896 562 R CB 1.641 31.960 30.300 0.031 0.000 1.211 562 R HN -0.060 nan 8.270 nan 0.000 0.456 563 S N 0.937 116.620 115.700 -0.029 0.000 2.565 563 S HA 0.106 4.577 4.470 0.002 0.000 0.274 563 S C 0.845 175.398 174.600 -0.079 0.000 1.309 563 S CA -0.604 57.570 58.200 -0.043 0.000 1.043 563 S CB 0.529 63.704 63.200 -0.043 0.000 0.939 563 S HN 0.604 nan 8.310 nan 0.000 0.504 564 N N 2.857 121.505 118.700 -0.086 0.000 2.094 564 N HA -0.102 4.639 4.740 0.002 0.000 0.191 564 N C 0.750 176.159 175.510 -0.169 0.000 1.023 564 N CA 1.251 54.216 53.050 -0.141 0.000 0.857 564 N CB -0.475 37.949 38.487 -0.106 0.000 1.013 564 N HN 0.505 nan 8.380 nan 0.000 0.426 565 S N 0.605 116.234 115.700 -0.118 0.000 2.930 565 S HA 0.096 4.566 4.470 0.002 0.000 0.257 565 S C 0.979 175.515 174.600 -0.106 0.000 1.208 565 S CA 0.011 58.143 58.200 -0.113 0.000 1.233 565 S CB 0.133 63.286 63.200 -0.078 0.000 0.900 565 S HN 0.436 nan 8.310 nan 0.000 0.472 566 E N -0.531 119.593 120.200 -0.127 0.000 2.447 566 E HA -0.014 4.337 4.350 0.002 0.000 0.244 566 E C 1.289 177.816 176.600 -0.121 0.000 1.098 566 E CA 0.239 56.577 56.400 -0.103 0.000 1.724 566 E CB -0.336 29.321 29.700 -0.073 0.000 3.247 566 E HN 0.169 nan 8.360 nan 0.000 1.055 567 V N 1.812 121.634 119.914 -0.153 0.000 2.231 567 V HA -0.340 3.781 4.120 0.002 0.000 0.250 567 V C 2.346 178.266 176.094 -0.290 0.000 1.058 567 V CA 2.144 64.325 62.300 -0.199 0.000 1.022 567 V CB -0.817 30.795 31.823 -0.352 0.000 0.640 567 V HN 0.225 nan 8.190 nan 0.000 0.445 568 V N -0.256 119.389 119.914 -0.448 0.000 2.223 568 V HA -0.442 3.679 4.120 0.002 0.000 0.253 568 V C 2.387 178.327 176.094 -0.256 0.000 1.061 568 V CA 2.739 64.707 62.300 -0.554 0.000 1.035 568 V CB -0.756 30.771 31.823 -0.493 0.000 0.653 568 V HN 0.733 nan 8.190 nan 0.000 0.454 569 E N -0.031 120.067 120.200 -0.170 0.000 2.037 569 E HA -0.338 4.013 4.350 0.002 0.000 0.214 569 E C 2.019 178.604 176.600 -0.025 0.000 1.041 569 E CA 2.141 58.492 56.400 -0.082 0.000 0.872 569 E CB -0.383 29.270 29.700 -0.077 0.000 0.785 569 E HN 0.655 nan 8.360 nan 0.000 0.476 570 D N -0.039 120.357 120.400 -0.005 0.000 2.242 570 D HA -0.247 4.394 4.640 0.002 0.000 0.190 570 D C 2.107 178.540 176.300 0.222 0.000 1.012 570 D CA 2.061 56.121 54.000 0.100 0.000 0.875 570 D CB -0.364 40.541 40.800 0.175 0.000 0.922 570 D HN 0.371 nan 8.370 nan 0.000 0.448 571 I N 0.709 121.361 120.570 0.137 0.000 2.406 571 I HA -0.158 4.013 4.170 0.002 0.000 0.249 571 I C 2.527 178.720 176.117 0.128 0.000 1.122 571 I CA 0.406 61.783 61.300 0.128 0.000 1.431 571 I CB -0.076 37.950 38.000 0.043 0.000 1.087 571 I HN -0.140 nan 8.210 nan 0.000 0.424 572 S N 0.667 116.407 115.700 0.067 0.000 2.370 572 S HA -0.219 4.252 4.470 0.002 0.000 0.226 572 S C 2.226 176.876 174.600 0.084 0.000 1.033 572 S CA 2.162 60.409 58.200 0.078 0.000 1.011 572 S CB -0.718 62.497 63.200 0.025 0.000 0.852 572 S HN 0.655 nan 8.310 nan 0.000 0.457 573 T N -0.957 113.640 114.554 0.073 0.000 2.720 573 T HA 0.090 4.441 4.350 0.002 0.000 0.268 573 T C 1.564 176.322 174.700 0.096 0.000 1.037 573 T CA 1.664 63.806 62.100 0.070 0.000 1.144 573 T CB -0.536 68.368 68.868 0.060 0.000 0.864 573 T HN 0.657 nan 8.240 nan 0.000 0.444 574 G N 0.186 109.065 108.800 0.133 0.000 2.789 574 G HA2 0.043 4.004 3.960 0.002 0.000 0.218 574 G HA3 0.043 4.004 3.960 0.002 0.000 0.218 574 G C -0.260 174.736 174.900 0.160 0.000 0.980 574 G CA -0.324 44.858 45.100 0.136 0.000 0.848 574 G HN 0.563 nan 8.290 nan 0.000 0.591 575 F N 3.685 123.651 119.950 0.028 0.000 2.495 575 F HA 0.750 5.278 4.527 0.002 0.000 0.365 575 F C 0.324 176.103 175.800 -0.036 0.000 1.090 575 F CA -0.748 57.252 58.000 0.000 0.000 1.235 575 F CB 0.612 39.603 39.000 -0.014 0.000 1.119 575 F HN -0.000 nan 8.300 nan 0.000 0.562 576 R N 5.732 125.728 120.500 -0.840 0.000 2.854 576 R HA 0.452 4.793 4.340 0.002 0.000 0.271 576 R C -1.009 174.518 176.300 -1.288 0.000 0.994 576 R CA -1.294 54.201 56.100 -1.008 0.000 0.945 576 R CB 1.310 31.342 30.300 -0.445 0.000 1.194 576 R HN 0.745 nan 8.270 nan 0.000 0.476 577 L N 3.236 123.677 121.223 -1.303 0.000 2.540 577 L HA 0.012 4.353 4.340 0.002 0.000 0.276 577 L C 0.519 177.187 176.870 -0.337 0.000 1.212 577 L CA -0.105 54.089 54.840 -1.078 0.000 0.893 577 L CB -0.392 40.729 42.059 -1.563 0.000 1.138 577 L HN 0.526 nan 8.230 nan 0.000 0.491 578 Y N 1.379 121.666 120.300 -0.021 0.000 2.648 578 Y HA -0.054 4.497 4.550 0.001 0.000 0.353 578 Y C 0.470 176.424 175.900 0.091 0.000 1.271 578 Y CA -0.778 57.357 58.100 0.059 0.000 1.483 578 Y CB 0.057 38.560 38.460 0.070 0.000 1.359 578 Y HN 0.454 nan 8.280 nan 0.000 0.669 579 K N 3.864 124.244 120.400 -0.033 0.000 2.312 579 K HA 0.261 4.582 4.320 0.002 0.000 0.287 579 K C -2.569 174.171 176.600 0.232 0.000 1.062 579 K CA -2.004 54.096 56.287 -0.311 0.000 0.934 579 K CB 0.246 32.244 32.500 -0.837 0.000 1.027 579 K HN 0.541 nan 8.250 nan 0.000 0.478 580 P HA -0.021 nan 4.420 nan 0.000 0.271 580 P C 0.060 177.443 177.300 0.139 0.000 1.216 580 P CA -0.083 63.191 63.100 0.290 0.000 0.771 580 P CB 0.797 32.562 31.700 0.108 0.000 0.864 581 R N 2.967 123.525 120.500 0.097 0.000 2.134 581 R HA -0.180 4.161 4.340 0.002 0.000 0.248 581 R C 1.629 177.972 176.300 0.072 0.000 1.143 581 R CA 1.641 57.768 56.100 0.046 0.000 0.957 581 R CB -1.431 28.878 30.300 0.015 0.000 0.867 581 R HN 0.375 nan 8.270 nan 0.000 0.441 582 L N 1.091 122.386 121.223 0.120 0.000 2.395 582 L HA 0.173 4.514 4.340 0.002 0.000 0.218 582 L C 1.364 178.441 176.870 0.345 0.000 1.130 582 L CA 0.076 55.035 54.840 0.199 0.000 0.826 582 L CB -0.347 41.814 42.059 0.169 0.000 0.941 582 L HN 0.240 nan 8.230 nan 0.000 0.451 583 A N 0.012 122.962 122.820 0.216 0.000 2.483 583 A HA 0.328 4.649 4.320 0.002 0.000 0.238 583 A C 0.483 178.050 177.584 -0.028 0.000 1.070 583 A CA 0.098 52.079 52.037 -0.093 0.000 0.770 583 A CB 0.254 19.206 19.000 -0.079 0.000 1.008 583 A HN 0.185 nan 8.150 nan 0.000 0.497 584 S N -0.366 115.279 115.700 -0.091 0.000 2.722 584 S HA 0.444 4.915 4.470 0.002 0.000 0.292 584 S C 1.817 176.382 174.600 -0.058 0.000 1.135 584 S CA 0.026 58.213 58.200 -0.022 0.000 1.003 584 S CB 1.434 64.663 63.200 0.049 0.000 1.067 584 S HN 0.967 nan 8.310 nan 0.000 0.546 585 T N -0.062 114.410 114.554 -0.136 0.000 2.746 585 T HA -0.176 4.175 4.350 0.002 0.000 0.267 585 T C 1.205 175.760 174.700 -0.241 0.000 1.039 585 T CA 1.391 63.349 62.100 -0.237 0.000 1.142 585 T CB -0.554 68.046 68.868 -0.447 0.000 0.866 585 T HN 0.661 nan 8.240 nan 0.000 0.444 586 H N 0.289 119.364 119.070 0.008 0.000 2.482 586 H HA 0.286 4.843 4.556 0.002 0.000 0.286 586 H C 2.522 177.822 175.328 -0.048 0.000 1.017 586 H CA 0.688 56.731 56.048 -0.009 0.000 1.322 586 H CB -0.295 29.467 29.762 -0.000 0.000 1.426 586 H HN 0.292 nan 8.280 nan 0.000 0.546 587 V N 0.558 120.474 119.914 0.004 0.000 2.273 587 V HA -0.242 3.879 4.120 0.002 0.000 0.242 587 V C 2.082 178.036 176.094 -0.234 0.000 1.035 587 V CA 1.355 63.567 62.300 -0.148 0.000 1.013 587 V CB -0.740 30.901 31.823 -0.303 0.000 0.652 587 V HN 0.276 nan 8.190 nan 0.000 0.452 588 Y N 0.986 121.114 120.300 -0.286 0.000 2.556 588 Y HA -0.243 4.308 4.550 0.001 0.000 0.290 588 Y C 2.417 178.170 175.900 -0.245 0.000 1.149 588 Y CA 1.399 59.338 58.100 -0.269 0.000 1.329 588 Y CB -0.246 38.114 38.460 -0.166 0.000 0.975 588 Y HN 0.413 nan 8.280 nan 0.000 0.561 589 Q N -0.290 119.403 119.800 -0.178 0.000 1.994 589 Q HA -0.140 4.201 4.340 0.002 0.000 0.198 589 Q C 2.253 178.112 176.000 -0.236 0.000 0.976 589 Q CA 1.961 57.670 55.803 -0.157 0.000 0.828 589 Q CB -0.195 28.547 28.738 0.006 0.000 0.894 589 Q HN 0.501 nan 8.270 nan 0.000 0.432 590 I N 0.798 121.264 120.570 -0.173 0.000 2.091 590 I HA -0.370 3.801 4.170 0.002 0.000 0.239 590 I C 2.509 178.340 176.117 -0.476 0.000 1.061 590 I CA 1.412 62.617 61.300 -0.160 0.000 1.317 590 I CB -0.574 37.323 38.000 -0.171 0.000 1.031 590 I HN 0.277 nan 8.210 nan 0.000 0.401 591 M N 0.567 119.699 119.600 -0.781 0.000 2.146 591 M HA -0.319 4.162 4.480 0.002 0.000 0.251 591 M C 1.933 177.133 176.300 -1.835 0.000 1.083 591 M CA 2.032 56.443 55.300 -1.483 0.000 1.076 591 M CB -0.867 30.708 32.600 -1.708 0.000 1.332 591 M HN 0.368 nan 8.290 nan 0.000 0.400 592 N N -1.185 116.836 118.700 -1.132 0.000 2.331 592 N HA -0.106 4.635 4.740 0.002 0.000 0.180 592 N C 1.537 176.712 175.510 -0.558 0.000 1.019 592 N CA 0.923 53.569 53.050 -0.673 0.000 0.881 592 N CB -0.372 37.832 38.487 -0.471 0.000 0.972 592 N HN 0.516 nan 8.380 nan 0.000 0.435 593 H N 0.431 119.231 119.070 -0.450 0.000 2.353 593 H HA 0.017 4.574 4.556 0.002 0.000 0.300 593 H C 2.010 177.145 175.328 -0.322 0.000 1.090 593 H CA 0.924 56.792 56.048 -0.300 0.000 1.327 593 H CB -0.107 29.505 29.762 -0.250 0.000 1.383 593 H HN 0.249 nan 8.280 nan 0.000 0.508 594 C N -0.328 118.744 119.300 -0.381 0.000 2.448 594 C HA -0.099 4.362 4.460 0.002 0.000 0.280 594 C C 1.767 176.434 174.990 -0.539 0.000 1.398 594 C CA -0.130 58.670 59.018 -0.363 0.000 1.774 594 C CB -1.156 26.321 27.740 -0.440 0.000 1.888 594 C HN 0.621 nan 8.230 nan 0.000 0.519 595 W N 1.050 121.807 121.300 -0.905 0.000 3.239 595 W HA 0.268 4.929 4.660 0.002 0.000 0.368 595 W C 0.497 176.493 176.519 -0.872 0.000 1.154 595 W CA -0.847 55.535 57.345 -1.606 0.000 1.860 595 W CB -0.711 28.026 29.460 -1.204 0.000 1.094 595 W HN 0.186 nan 8.180 nan 0.000 0.643 596 K N 1.385 121.652 120.400 -0.221 0.000 2.412 596 K HA -0.028 4.293 4.320 0.002 0.000 0.284 596 K C 0.952 177.669 176.600 0.195 0.000 1.046 596 K CA 0.200 56.475 56.287 -0.020 0.000 0.999 596 K CB 1.133 33.629 32.500 -0.006 0.000 0.941 596 K HN 0.202 nan 8.250 nan 0.000 0.474 597 E N 2.305 122.661 120.200 0.260 0.000 2.267 597 E HA -0.178 4.173 4.350 0.002 0.000 0.197 597 E C -0.172 176.563 176.600 0.224 0.000 0.998 597 E CA 1.182 57.794 56.400 0.354 0.000 0.830 597 E CB 0.271 30.114 29.700 0.239 0.000 0.751 597 E HN 0.293 nan 8.360 nan 0.000 0.491 598 R N 0.139 120.732 120.500 0.155 0.000 2.229 598 R HA 0.140 4.481 4.340 0.002 0.000 0.328 598 R C -2.061 174.301 176.300 0.103 0.000 1.009 598 R CA -1.723 54.438 56.100 0.102 0.000 0.864 598 R CB 1.016 31.358 30.300 0.070 0.000 1.085 598 R HN -0.040 nan 8.270 nan 0.000 0.453 599 P HA -0.309 nan 4.420 nan 0.000 0.205 599 P C 1.040 178.377 177.300 0.063 0.000 1.181 599 P CA 1.262 64.412 63.100 0.084 0.000 0.933 599 P CB 0.072 31.802 31.700 0.050 0.000 0.775 600 E N 0.368 120.593 120.200 0.041 0.000 2.370 600 E HA -0.315 4.036 4.350 0.002 0.000 0.232 600 E C 0.665 177.285 176.600 0.033 0.000 1.117 600 E CA 2.336 58.754 56.400 0.029 0.000 0.963 600 E CB -1.624 28.088 29.700 0.021 0.000 0.810 600 E HN 0.410 nan 8.360 nan 0.000 0.464 601 D N 0.579 121.005 120.400 0.044 0.000 2.328 601 D HA 0.071 4.712 4.640 0.002 0.000 0.221 601 D C 0.295 176.633 176.300 0.063 0.000 1.072 601 D CA -0.078 53.951 54.000 0.049 0.000 0.850 601 D CB -0.160 40.671 40.800 0.050 0.000 0.922 601 D HN 0.167 nan 8.370 nan 0.000 0.516 602 R N 1.411 121.946 120.500 0.058 0.000 2.297 602 R HA 0.382 4.723 4.340 0.002 0.000 0.308 602 R C -2.341 173.961 176.300 0.003 0.000 1.029 602 R CA -1.594 54.535 56.100 0.049 0.000 0.929 602 R CB 0.793 31.140 30.300 0.078 0.000 1.046 602 R HN -0.065 nan 8.270 nan 0.000 0.461 603 P HA -0.048 nan 4.420 nan 0.000 0.278 603 P C -1.060 176.178 177.300 -0.103 0.000 1.270 603 P CA 0.013 63.048 63.100 -0.109 0.000 0.800 603 P CB 0.533 32.115 31.700 -0.197 0.000 1.142 604 A N -0.736 122.023 122.820 -0.102 0.000 2.343 604 A HA 0.450 4.771 4.320 0.002 0.000 0.316 604 A C 0.565 178.100 177.584 -0.082 0.000 1.104 604 A CA -0.451 51.563 52.037 -0.039 0.000 0.768 604 A CB -0.185 18.825 19.000 0.017 0.000 1.213 604 A HN 0.421 nan 8.150 nan 0.000 0.456 605 F N 1.949 121.832 119.950 -0.112 0.000 2.079 605 F HA -0.390 4.138 4.527 0.001 0.000 0.296 605 F C 2.998 178.719 175.800 -0.133 0.000 1.084 605 F CA 2.845 60.740 58.000 -0.175 0.000 1.236 605 F CB -0.678 38.202 39.000 -0.200 0.000 0.984 605 F HN 0.720 nan 8.300 nan 0.000 0.488 606 S N 0.248 115.995 115.700 0.077 0.000 2.377 606 S HA -0.376 4.095 4.470 0.002 0.000 0.224 606 S C 2.092 176.679 174.600 -0.021 0.000 1.042 606 S CA 1.670 59.885 58.200 0.024 0.000 1.086 606 S CB -0.979 62.233 63.200 0.019 0.000 0.995 606 S HN 0.456 nan 8.310 nan 0.000 0.428 607 R N 0.972 121.445 120.500 -0.046 0.000 2.105 607 R HA 0.063 4.404 4.340 0.002 0.000 0.239 607 R C 2.475 178.717 176.300 -0.096 0.000 1.135 607 R CA 1.412 57.469 56.100 -0.072 0.000 0.967 607 R CB -0.567 29.680 30.300 -0.089 0.000 0.861 607 R HN 0.557 nan 8.270 nan 0.000 0.442 608 L N 0.123 121.267 121.223 -0.132 0.000 2.042 608 L HA -0.216 4.125 4.340 0.002 0.000 0.210 608 L C 2.268 179.090 176.870 -0.080 0.000 1.076 608 L CA 0.729 55.481 54.840 -0.146 0.000 0.749 608 L CB -0.439 41.464 42.059 -0.259 0.000 0.893 608 L HN 0.263 nan 8.230 nan 0.000 0.432 609 L N -0.276 120.911 121.223 -0.060 0.000 2.093 609 L HA -0.166 4.175 4.340 0.002 0.000 0.208 609 L C 2.644 179.504 176.870 -0.017 0.000 1.085 609 L CA 1.571 56.398 54.840 -0.021 0.000 0.755 609 L CB -0.509 41.544 42.059 -0.010 0.000 0.904 609 L HN 0.050 nan 8.230 nan 0.000 0.435 610 R N -0.543 119.939 120.500 -0.029 0.000 2.082 610 R HA -0.154 4.187 4.340 0.002 0.000 0.234 610 R C 2.225 178.506 176.300 -0.031 0.000 1.136 610 R CA 1.815 57.898 56.100 -0.028 0.000 0.935 610 R CB -0.708 29.569 30.300 -0.038 0.000 0.842 610 R HN 0.510 nan 8.270 nan 0.000 0.430 611 Q N 0.233 120.003 119.800 -0.050 0.000 1.998 611 Q HA -0.224 4.117 4.340 0.002 0.000 0.209 611 Q C 2.222 178.210 176.000 -0.021 0.000 1.002 611 Q CA 1.885 57.657 55.803 -0.052 0.000 0.858 611 Q CB -0.559 28.126 28.738 -0.087 0.000 0.932 611 Q HN 0.315 nan 8.270 nan 0.000 0.416 612 L N 0.480 121.702 121.223 -0.001 0.000 2.127 612 L HA -0.228 4.113 4.340 0.002 0.000 0.211 612 L C 2.616 179.505 176.870 0.032 0.000 1.089 612 L CA 0.825 55.688 54.840 0.038 0.000 0.757 612 L CB -0.756 41.348 42.059 0.075 0.000 0.899 612 L HN 0.295 nan 8.230 nan 0.000 0.434 613 A N -0.154 122.675 122.820 0.016 0.000 1.917 613 A HA -0.273 4.048 4.320 0.002 0.000 0.219 613 A C 2.109 179.698 177.584 0.008 0.000 1.182 613 A CA 1.929 53.974 52.037 0.013 0.000 0.633 613 A CB -0.473 18.529 19.000 0.003 0.000 0.819 613 A HN 0.455 nan 8.150 nan 0.000 0.448 614 E N -0.373 119.825 120.200 -0.004 0.000 2.002 614 E HA -0.210 4.141 4.350 0.002 0.000 0.205 614 E C 1.903 178.499 176.600 -0.007 0.000 1.020 614 E CA 1.621 58.011 56.400 -0.015 0.000 0.856 614 E CB -0.370 29.311 29.700 -0.032 0.000 0.788 614 E HN 0.635 nan 8.360 nan 0.000 0.477 615 I N 1.028 121.599 120.570 0.003 0.000 2.181 615 I HA -0.361 3.810 4.170 0.002 0.000 0.247 615 I C 2.488 178.632 176.117 0.045 0.000 1.081 615 I CA 1.226 62.541 61.300 0.026 0.000 1.340 615 I CB -0.572 37.464 38.000 0.060 0.000 1.036 615 I HN 0.191 nan 8.210 nan 0.000 0.417 616 A N 0.290 123.140 122.820 0.050 0.000 2.076 616 A HA -0.153 4.168 4.320 0.002 0.000 0.220 616 A C 1.106 178.711 177.584 0.034 0.000 1.160 616 A CA 1.092 53.160 52.037 0.052 0.000 0.653 616 A CB -0.586 18.444 19.000 0.049 0.000 0.801 616 A HN 0.538 nan 8.150 nan 0.000 0.455 617 E N -0.082 120.130 120.200 0.020 0.000 1.998 617 E HA 0.437 4.788 4.350 0.002 0.000 0.257 617 E C 0.100 176.703 176.600 0.005 0.000 1.038 617 E CA 0.221 56.627 56.400 0.010 0.000 0.869 617 E CB 0.400 30.101 29.700 0.002 0.000 1.135 617 E HN 0.364 nan 8.360 nan 0.000 0.430 618 S N 1.683 117.391 115.700 0.014 0.000 4.158 618 S HA -0.093 4.378 4.470 0.002 0.000 0.623 618 S C 0.147 174.765 174.600 0.030 0.000 1.866 618 S CA 0.307 58.515 58.200 0.014 0.000 4.247 618 S CB -1.348 61.850 63.200 -0.003 0.000 0.202 618 S HN 0.808 nan 8.310 nan 0.000 0.456 619 G N 0.000 108.817 108.800 0.029 0.000 5.446 619 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 619 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 619 G CA 0.000 45.144 45.100 0.074 0.000 0.502 619 G HN 0.000 nan 8.290 nan 0.000 0.925