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 1azs_1_A DATA FIRST_RESID 376 DATA SEQUENCE DMMFHKIYIQ KHDNVSILFA DIEGFTSLAS QCTAQELVMT LNELFARFDK DATA SEQUENCE LAAENHCLRI KILGDCYYCV SGLPEARADH AHCCVEMGMD MIEAISLVRE DATA SEQUENCE MTGVNVNMRV GIHSGRVHCG VLGLRKWQFD VWSNDVTLAN HMEAGGKAGR DATA SEQUENCE IHITKATLSY LNGDYEVEPG CGGERNAYLK EHSIETFLIL 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 376 D HA 0.000 nan 4.640 nan 0.000 0.175 376 D C 0.000 176.334 176.300 0.056 0.000 2.045 376 D CA 0.000 54.035 54.000 0.058 0.000 0.868 376 D CB 0.000 40.821 40.800 0.034 0.000 0.688 377 M N 0.393 120.023 119.600 0.050 0.000 2.749 377 M HA 0.383 4.863 4.480 -0.000 0.000 0.240 377 M C 2.002 178.295 176.300 -0.012 0.000 1.285 377 M CA 1.421 56.735 55.300 0.023 0.000 1.267 377 M CB -0.105 32.508 32.600 0.021 0.000 1.184 377 M HN 0.079 nan 8.290 nan 0.000 0.526 378 M N -1.400 118.204 119.600 0.005 0.000 2.534 378 M HA 0.192 4.672 4.480 -0.000 0.000 0.263 378 M C -0.556 175.597 176.300 -0.245 0.000 1.152 378 M CA 0.215 55.451 55.300 -0.106 0.000 1.145 378 M CB 0.455 32.997 32.600 -0.096 0.000 1.333 378 M HN -0.021 nan 8.290 nan 0.000 0.477 379 F N -0.437 119.468 119.950 -0.075 0.000 2.443 379 F HA 0.289 4.816 4.527 -0.000 0.000 0.335 379 F C 0.387 176.167 175.800 -0.033 0.000 1.104 379 F CA -0.959 57.001 58.000 -0.067 0.000 1.013 379 F CB 0.558 39.543 39.000 -0.025 0.000 1.136 379 F HN -0.027 nan 8.300 nan 0.000 0.470 380 H N 1.474 120.652 119.070 0.180 0.000 3.038 380 H HA -0.008 4.548 4.556 0.000 0.000 0.338 380 H C 0.281 175.693 175.328 0.140 0.000 1.041 380 H CA 0.142 56.279 56.048 0.147 0.000 1.394 380 H CB 0.538 30.391 29.762 0.152 0.000 1.357 380 H HN 0.426 nan 8.280 nan 0.000 0.600 381 K N 3.049 123.591 120.400 0.237 0.000 2.484 381 K HA 0.013 4.333 4.320 -0.000 0.000 0.280 381 K C -0.616 175.983 176.600 -0.001 0.000 1.013 381 K CA -0.372 55.943 56.287 0.046 0.000 1.029 381 K CB 0.159 32.627 32.500 -0.053 0.000 0.902 381 K HN 0.464 nan 8.250 nan 0.000 0.481 382 I N 2.183 122.694 120.570 -0.098 0.000 2.385 382 I HA 0.201 4.371 4.170 -0.000 0.000 0.294 382 I C -1.070 174.911 176.117 -0.227 0.000 0.988 382 I CA -0.420 60.840 61.300 -0.067 0.000 1.265 382 I CB 0.735 38.705 38.000 -0.051 0.000 1.388 382 I HN 0.364 nan 8.210 nan 0.000 0.480 383 Y N 6.734 127.024 120.300 -0.016 0.000 2.921 383 Y HA 0.711 5.261 4.550 0.000 0.000 0.346 383 Y C -0.354 175.544 175.900 -0.004 0.000 1.182 383 Y CA -0.397 57.680 58.100 -0.038 0.000 1.319 383 Y CB 0.029 38.378 38.460 -0.184 0.000 1.403 383 Y HN 0.463 nan 8.280 nan 0.000 0.554 384 I N 1.704 122.348 120.570 0.123 0.000 2.827 384 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 384 I C -1.282 174.947 176.117 0.186 0.000 1.235 384 I CA -1.107 60.300 61.300 0.178 0.000 1.021 384 I CB 2.765 40.844 38.000 0.133 0.000 1.259 384 I HN 0.222 nan 8.210 nan 0.000 0.427 385 Q N 3.401 123.367 119.800 0.277 0.000 2.353 385 Q HA 0.466 4.806 4.340 -0.000 0.000 0.275 385 Q C -1.555 174.660 176.000 0.358 0.000 1.029 385 Q CA -1.160 54.812 55.803 0.281 0.000 0.848 385 Q CB 2.782 31.665 28.738 0.240 0.000 1.390 385 Q HN 0.506 nan 8.270 nan 0.000 0.401 386 K N 1.768 122.295 120.400 0.213 0.000 2.295 386 K HA 0.215 4.535 4.320 -0.000 0.000 0.270 386 K C -1.122 175.486 176.600 0.012 0.000 1.011 386 K CA -0.100 56.167 56.287 -0.034 0.000 0.953 386 K CB 0.651 33.066 32.500 -0.142 0.000 0.956 386 K HN 0.712 nan 8.250 nan 0.000 0.477 387 H N 2.406 121.392 119.070 -0.140 0.000 2.966 387 H HA 0.176 4.732 4.556 -0.000 0.000 0.347 387 H C -1.054 174.203 175.328 -0.118 0.000 1.048 387 H CA -0.845 55.146 56.048 -0.094 0.000 1.295 387 H CB 1.684 31.404 29.762 -0.071 0.000 1.744 387 H HN 0.707 nan 8.280 nan 0.000 0.513 388 D N 1.309 121.695 120.400 -0.024 0.000 2.440 388 D HA 0.102 4.742 4.640 -0.000 0.000 0.258 388 D C 0.278 176.522 176.300 -0.094 0.000 1.092 388 D CA -0.530 53.442 54.000 -0.047 0.000 1.016 388 D CB 1.324 42.109 40.800 -0.025 0.000 1.141 388 D HN 0.581 nan 8.370 nan 0.000 0.552 389 N N -0.200 118.415 118.700 -0.141 0.000 2.738 389 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 389 N C -0.323 174.697 175.510 -0.817 0.000 1.047 389 N CA 0.244 53.094 53.050 -0.333 0.000 0.707 389 N CB -1.126 37.326 38.487 -0.058 0.000 0.937 389 N HN 0.274 nan 8.380 nan 0.000 0.545 390 V N -3.150 116.357 119.914 -0.678 0.000 3.019 390 V HA 0.854 4.974 4.120 -0.000 0.000 0.317 390 V C 0.316 176.053 176.094 -0.595 0.000 1.094 390 V CA -0.582 61.325 62.300 -0.654 0.000 1.000 390 V CB 2.425 34.072 31.823 -0.294 0.000 1.060 390 V HN 0.065 nan 8.190 nan 0.000 0.443 391 S N 2.346 117.825 115.700 -0.369 0.000 2.561 391 S HA 0.770 5.240 4.470 -0.000 0.000 0.303 391 S C -0.795 173.754 174.600 -0.085 0.000 1.110 391 S CA -0.273 57.817 58.200 -0.182 0.000 1.034 391 S CB 1.165 64.341 63.200 -0.041 0.000 1.010 391 S HN 0.662 nan 8.310 nan 0.000 0.482 392 I N 3.136 123.688 120.570 -0.030 0.000 2.339 392 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 392 I C -0.399 175.775 176.117 0.095 0.000 0.994 392 I CA -0.260 61.060 61.300 0.034 0.000 1.191 392 I CB 1.138 39.201 38.000 0.105 0.000 1.343 392 I HN 0.483 nan 8.210 nan 0.000 0.458 393 L N 6.449 127.691 121.223 0.032 0.000 2.317 393 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 393 L C -1.515 175.348 176.870 -0.011 0.000 1.024 393 L CA -0.391 54.484 54.840 0.059 0.000 0.810 393 L CB 1.111 43.182 42.059 0.019 0.000 1.240 393 L HN 0.394 nan 8.230 nan 0.000 0.427 394 F N 3.378 123.364 119.950 0.060 0.000 2.556 394 F HA 0.760 5.287 4.527 -0.000 0.000 0.314 394 F C -0.055 175.791 175.800 0.076 0.000 1.106 394 F CA -0.387 57.650 58.000 0.061 0.000 0.911 394 F CB 2.255 41.231 39.000 -0.040 0.000 1.190 394 F HN 0.502 nan 8.300 nan 0.000 0.448 395 A N 2.773 125.757 122.820 0.274 0.000 2.455 395 A HA 0.639 4.959 4.320 -0.000 0.000 0.300 395 A C -1.851 175.871 177.584 0.231 0.000 1.040 395 A CA -0.580 51.582 52.037 0.208 0.000 0.697 395 A CB 1.773 20.849 19.000 0.127 0.000 1.265 395 A HN 0.713 nan 8.150 nan 0.000 0.407 396 D N 0.675 121.181 120.400 0.176 0.000 2.423 396 D HA 0.641 5.281 4.640 -0.000 0.000 0.235 396 D C -0.885 175.497 176.300 0.136 0.000 1.011 396 D CA -0.418 53.669 54.000 0.146 0.000 0.963 396 D CB 1.273 42.134 40.800 0.102 0.000 1.349 396 D HN 0.421 nan 8.370 nan 0.000 0.508 397 I N 2.184 122.818 120.570 0.107 0.000 2.297 397 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 397 I C -0.057 176.160 176.117 0.168 0.000 1.033 397 I CA -0.619 60.766 61.300 0.142 0.000 1.253 397 I CB 1.218 39.315 38.000 0.163 0.000 1.396 397 I HN 0.392 nan 8.210 nan 0.000 0.476 398 E N 5.108 125.387 120.200 0.132 0.000 2.351 398 E HA 0.234 4.584 4.350 -0.000 0.000 0.266 398 E C 1.011 177.683 176.600 0.121 0.000 1.031 398 E CA 0.898 57.364 56.400 0.110 0.000 0.911 398 E CB 0.456 30.203 29.700 0.077 0.000 0.986 398 E HN 0.769 nan 8.360 nan 0.000 0.446 399 G N 4.290 113.160 108.800 0.117 0.000 2.176 399 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.252 399 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.252 399 G C 0.472 175.440 174.900 0.114 0.000 1.024 399 G CA 0.320 45.475 45.100 0.091 0.000 0.755 399 G HN 0.619 nan 8.290 nan 0.000 0.507 400 F N 1.369 121.337 119.950 0.028 0.000 2.171 400 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 400 F C 2.503 178.316 175.800 0.022 0.000 1.090 400 F CA 2.561 60.577 58.000 0.027 0.000 1.293 400 F CB -0.216 38.813 39.000 0.049 0.000 1.013 400 F HN 0.184 nan 8.300 nan 0.000 0.486 401 T N -0.624 113.926 114.554 -0.006 0.000 2.867 401 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 401 T C 2.224 176.844 174.700 -0.134 0.000 1.057 401 T CA 1.405 63.449 62.100 -0.093 0.000 1.136 401 T CB -0.663 68.223 68.868 0.030 0.000 0.874 401 T HN 0.443 nan 8.240 nan 0.000 0.466 402 S N 1.883 117.531 115.700 -0.085 0.000 2.406 402 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 402 S C 1.989 176.520 174.600 -0.115 0.000 1.020 402 S CA 0.450 58.605 58.200 -0.074 0.000 0.965 402 S CB -0.630 62.550 63.200 -0.035 0.000 0.798 402 S HN 0.302 nan 8.310 nan 0.000 0.488 403 L N 2.353 123.474 121.223 -0.171 0.000 2.056 403 L HA 0.256 4.596 4.340 -0.000 0.000 0.207 403 L C 2.570 179.289 176.870 -0.251 0.000 1.078 403 L CA 1.743 56.463 54.840 -0.200 0.000 0.749 403 L CB -1.299 40.624 42.059 -0.227 0.000 0.901 403 L HN 0.319 nan 8.230 nan 0.000 0.433 404 A N -1.549 121.041 122.820 -0.382 0.000 2.070 404 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 404 A C 2.501 179.985 177.584 -0.165 0.000 1.159 404 A CA 1.601 53.448 52.037 -0.316 0.000 0.656 404 A CB -0.907 17.855 19.000 -0.396 0.000 0.800 404 A HN 0.571 nan 8.150 nan 0.000 0.453 405 S N -1.209 114.411 115.700 -0.135 0.000 2.387 405 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 405 S C 2.074 176.633 174.600 -0.068 0.000 1.026 405 S CA 1.314 59.465 58.200 -0.081 0.000 0.972 405 S CB -0.257 62.904 63.200 -0.064 0.000 0.814 405 S HN 0.580 nan 8.310 nan 0.000 0.477 406 Q N 0.710 120.464 119.800 -0.077 0.000 2.096 406 Q HA 0.083 4.423 4.340 -0.000 0.000 0.197 406 Q C 1.604 177.572 176.000 -0.054 0.000 0.964 406 Q CA 0.986 56.754 55.803 -0.059 0.000 0.838 406 Q CB -0.815 27.887 28.738 -0.058 0.000 0.906 406 Q HN 0.820 nan 8.270 nan 0.000 0.444 407 C N 0.312 119.572 119.300 -0.067 0.000 2.354 407 C HA 0.731 5.191 4.460 -0.000 0.000 0.381 407 C C 1.136 176.099 174.990 -0.046 0.000 1.240 407 C CA -0.877 58.108 59.018 -0.054 0.000 2.089 407 C CB 0.428 28.133 27.740 -0.058 0.000 2.234 407 C HN 0.454 nan 8.230 nan 0.000 0.544 408 T N -1.121 113.413 114.554 -0.033 0.000 2.802 408 T HA 0.420 4.769 4.350 -0.000 0.000 0.305 408 T C 1.205 175.892 174.700 -0.022 0.000 1.053 408 T CA 0.210 62.296 62.100 -0.024 0.000 1.058 408 T CB 0.585 69.443 68.868 -0.016 0.000 0.988 408 T HN 1.434 nan 8.240 nan 0.000 0.539 409 A N 0.760 123.572 122.820 -0.012 0.000 1.933 409 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 409 A C 2.502 180.089 177.584 0.005 0.000 1.175 409 A CA 1.598 53.633 52.037 -0.002 0.000 0.628 409 A CB -0.902 18.101 19.000 0.006 0.000 0.814 409 A HN 0.930 nan 8.150 nan 0.000 0.444 410 Q N -1.069 118.733 119.800 0.002 0.000 2.020 410 Q HA -0.177 4.163 4.340 -0.000 0.000 0.198 410 Q C 2.150 178.151 176.000 0.002 0.000 0.974 410 Q CA 1.371 57.177 55.803 0.006 0.000 0.829 410 Q CB -0.236 28.504 28.738 0.003 0.000 0.894 410 Q HN 0.859 nan 8.270 nan 0.000 0.433 411 E N 0.795 120.990 120.200 -0.008 0.000 2.171 411 E HA -0.233 4.116 4.350 -0.000 0.000 0.197 411 E C 1.949 178.538 176.600 -0.019 0.000 0.997 411 E CA 0.656 57.046 56.400 -0.016 0.000 0.810 411 E CB 0.021 29.707 29.700 -0.023 0.000 0.738 411 E HN 0.162 nan 8.360 nan 0.000 0.467 412 L N 0.245 121.458 121.223 -0.017 0.000 2.017 412 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 412 L C 2.232 179.119 176.870 0.028 0.000 1.073 412 L CA 1.399 56.231 54.840 -0.013 0.000 0.745 412 L CB -0.438 41.606 42.059 -0.025 0.000 0.894 412 L HN 0.057 nan 8.230 nan 0.000 0.432 413 V N -0.399 119.539 119.914 0.039 0.000 2.759 413 V HA -0.278 3.842 4.120 -0.000 0.000 0.256 413 V C 2.388 178.502 176.094 0.035 0.000 1.080 413 V CA 1.990 64.325 62.300 0.059 0.000 1.101 413 V CB -0.689 31.168 31.823 0.056 0.000 0.698 413 V HN 0.462 nan 8.190 nan 0.000 0.477 414 M N -0.422 119.183 119.600 0.009 0.000 2.287 414 M HA -0.069 4.411 4.480 -0.000 0.000 0.266 414 M C 2.262 178.540 176.300 -0.038 0.000 1.079 414 M CA 1.636 56.931 55.300 -0.009 0.000 1.146 414 M CB -0.715 31.878 32.600 -0.012 0.000 1.374 414 M HN 0.319 nan 8.290 nan 0.000 0.435 415 T N 1.531 116.057 114.554 -0.047 0.000 2.746 415 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 415 T C 1.769 176.379 174.700 -0.149 0.000 1.039 415 T CA 1.155 63.204 62.100 -0.085 0.000 1.142 415 T CB -0.374 68.453 68.868 -0.069 0.000 0.866 415 T HN 0.199 nan 8.240 nan 0.000 0.444 416 L N 1.902 123.061 121.223 -0.105 0.000 1.976 416 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 416 L C 2.307 179.055 176.870 -0.203 0.000 1.071 416 L CA 1.662 56.386 54.840 -0.194 0.000 0.746 416 L CB -0.755 41.331 42.059 0.046 0.000 0.890 416 L HN 0.105 nan 8.230 nan 0.000 0.432 417 N N -0.236 118.458 118.700 -0.009 0.000 2.149 417 N HA -0.269 4.471 4.740 -0.000 0.000 0.188 417 N C 1.873 177.381 175.510 -0.004 0.000 1.019 417 N CA 1.723 54.812 53.050 0.064 0.000 0.857 417 N CB -0.002 38.519 38.487 0.057 0.000 0.997 417 N HN 0.605 nan 8.380 nan 0.000 0.426 418 E N -0.336 119.815 120.200 -0.082 0.000 2.046 418 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 418 E C 2.071 178.553 176.600 -0.198 0.000 0.982 418 E CA 0.517 56.855 56.400 -0.103 0.000 0.800 418 E CB -0.163 29.480 29.700 -0.096 0.000 0.756 418 E HN 0.215 nan 8.360 nan 0.000 0.449 419 L N 0.189 121.195 121.223 -0.362 0.000 2.042 419 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 419 L C 1.882 178.278 176.870 -0.792 0.000 1.076 419 L CA 1.672 56.126 54.840 -0.645 0.000 0.749 419 L CB -0.473 41.083 42.059 -0.839 0.000 0.893 419 L HN 0.159 nan 8.230 nan 0.000 0.432 420 F N -0.165 119.537 119.950 -0.413 0.000 2.325 420 F HA 0.028 4.555 4.527 0.000 0.000 0.299 420 F C 2.507 178.278 175.800 -0.049 0.000 1.090 420 F CA 0.622 58.490 58.000 -0.219 0.000 1.392 420 F CB -1.486 37.523 39.000 0.015 0.000 1.053 420 F HN 0.194 nan 8.300 nan 0.000 0.521 421 A N -0.139 122.740 122.820 0.099 0.000 1.930 421 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 421 A C 2.292 179.913 177.584 0.061 0.000 1.175 421 A CA 1.634 53.719 52.037 0.079 0.000 0.627 421 A CB -0.531 18.489 19.000 0.034 0.000 0.815 421 A HN 0.209 nan 8.150 nan 0.000 0.443 422 R N -0.709 119.784 120.500 -0.011 0.000 2.066 422 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 422 R C 1.634 178.034 176.300 0.167 0.000 1.131 422 R CA 1.498 57.612 56.100 0.023 0.000 0.955 422 R CB -0.970 29.297 30.300 -0.055 0.000 0.851 422 R HN 0.405 nan 8.270 nan 0.000 0.432 423 F N 1.291 121.225 119.950 -0.027 0.000 2.161 423 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 423 F C 1.797 177.605 175.800 0.015 0.000 1.089 423 F CA 1.476 59.406 58.000 -0.116 0.000 1.282 423 F CB -1.052 37.687 39.000 -0.435 0.000 1.010 423 F HN 0.115 nan 8.300 nan 0.000 0.485 424 D N -0.108 120.480 120.400 0.312 0.000 2.178 424 D HA -0.138 4.501 4.640 -0.000 0.000 0.201 424 D C 2.185 178.560 176.300 0.125 0.000 0.980 424 D CA 1.062 55.199 54.000 0.229 0.000 0.842 424 D CB -0.133 40.773 40.800 0.176 0.000 0.948 424 D HN 0.247 nan 8.370 nan 0.000 0.472 425 K N 0.005 120.466 120.400 0.103 0.000 2.001 425 K HA -0.013 4.307 4.320 -0.000 0.000 0.208 425 K C 2.236 178.856 176.600 0.034 0.000 1.048 425 K CA 0.652 56.971 56.287 0.054 0.000 0.932 425 K CB -0.261 32.266 32.500 0.046 0.000 0.715 425 K HN 0.146 nan 8.250 nan 0.000 0.437 426 L N 0.966 122.219 121.223 0.050 0.000 2.129 426 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 426 L C 2.642 179.505 176.870 -0.012 0.000 1.087 426 L CA 1.199 56.045 54.840 0.010 0.000 0.757 426 L CB -0.866 41.197 42.059 0.006 0.000 0.896 426 L HN 0.228 nan 8.230 nan 0.000 0.434 427 A N 0.359 123.195 122.820 0.027 0.000 1.877 427 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 427 A C 2.593 180.165 177.584 -0.020 0.000 1.186 427 A CA 1.905 53.958 52.037 0.026 0.000 0.620 427 A CB -0.745 18.309 19.000 0.090 0.000 0.822 427 A HN 0.402 nan 8.150 nan 0.000 0.443 428 A N -0.240 122.565 122.820 -0.024 0.000 1.930 428 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 428 A C 1.916 179.401 177.584 -0.164 0.000 1.175 428 A CA 1.626 53.630 52.037 -0.055 0.000 0.627 428 A CB -0.512 18.472 19.000 -0.026 0.000 0.815 428 A HN 0.662 nan 8.150 nan 0.000 0.443 429 E N 0.134 120.239 120.200 -0.158 0.000 2.017 429 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 429 E C 1.305 177.652 176.600 -0.423 0.000 0.997 429 E CA 1.144 57.403 56.400 -0.235 0.000 0.804 429 E CB -0.269 29.363 29.700 -0.113 0.000 0.757 429 E HN 0.534 nan 8.360 nan 0.000 0.448 430 N N 0.349 118.907 118.700 -0.236 0.000 2.571 430 N HA -0.083 4.657 4.740 -0.000 0.000 0.189 430 N C -0.429 175.037 175.510 -0.074 0.000 1.154 430 N CA 0.613 53.575 53.050 -0.146 0.000 0.907 430 N CB 0.150 38.616 38.487 -0.035 0.000 0.977 430 N HN 0.295 nan 8.380 nan 0.000 0.449 431 H N -2.207 116.875 119.070 0.020 0.000 2.969 431 H HA -0.131 4.425 4.556 -0.000 0.000 0.269 431 H C -0.327 175.006 175.328 0.009 0.000 1.230 431 H CA 0.283 56.340 56.048 0.015 0.000 1.123 431 H CB -2.312 27.464 29.762 0.023 0.000 1.289 431 H HN 0.249 nan 8.280 nan 0.000 0.364 432 C N 1.356 120.696 119.300 0.067 0.000 2.350 432 C HA 0.500 4.960 4.460 -0.000 0.000 0.348 432 C C 1.113 176.106 174.990 0.006 0.000 1.260 432 C CA -1.022 58.016 59.018 0.033 0.000 1.966 432 C CB 1.108 28.860 27.740 0.020 0.000 2.380 432 C HN 0.381 nan 8.230 nan 0.000 0.535 433 L N 4.570 125.781 121.223 -0.021 0.000 2.260 433 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 433 L C 0.496 177.306 176.870 -0.100 0.000 1.057 433 L CA 0.154 54.962 54.840 -0.052 0.000 0.811 433 L CB -0.017 42.012 42.059 -0.050 0.000 1.184 433 L HN 0.597 nan 8.230 nan 0.000 0.429 434 R N 4.766 125.192 120.500 -0.123 0.000 2.489 434 R HA 0.120 4.460 4.340 -0.000 0.000 0.287 434 R C 0.427 176.521 176.300 -0.343 0.000 1.053 434 R CA 0.012 55.954 56.100 -0.264 0.000 1.036 434 R CB 0.514 30.686 30.300 -0.213 0.000 0.966 434 R HN 0.753 nan 8.270 nan 0.000 0.432 435 I N 2.731 122.940 120.570 -0.602 0.000 2.956 435 I HA 0.105 4.275 4.170 -0.000 0.000 0.233 435 I C 0.482 176.163 176.117 -0.726 0.000 1.054 435 I CA 1.002 61.902 61.300 -0.668 0.000 1.456 435 I CB -0.665 36.741 38.000 -0.989 0.000 1.297 435 I HN 0.460 nan 8.210 nan 0.000 0.448 436 K N 0.023 119.759 120.400 -1.107 0.000 2.495 436 K HA 0.641 4.960 4.320 -0.000 0.000 0.268 436 K C -1.258 174.937 176.600 -0.675 0.000 1.008 436 K CA -0.622 55.241 56.287 -0.707 0.000 0.882 436 K CB 3.144 35.378 32.500 -0.444 0.000 1.443 436 K HN -0.035 nan 8.250 nan 0.000 0.447 437 I N 2.762 123.067 120.570 -0.441 0.000 2.382 437 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 437 I C -0.899 175.099 176.117 -0.199 0.000 1.002 437 I CA -0.594 60.449 61.300 -0.428 0.000 1.135 437 I CB 1.039 38.698 38.000 -0.568 0.000 1.288 437 I HN 0.246 nan 8.210 nan 0.000 0.448 438 L N 6.950 128.117 121.223 -0.094 0.000 2.356 438 L HA 0.541 4.881 4.340 -0.000 0.000 0.264 438 L C 1.022 177.888 176.870 -0.007 0.000 1.029 438 L CA -0.230 54.604 54.840 -0.010 0.000 0.897 438 L CB 0.727 42.819 42.059 0.056 0.000 1.256 438 L HN 0.967 nan 8.230 nan 0.000 0.444 439 G N 2.678 111.477 108.800 -0.002 0.000 2.595 439 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.297 439 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.297 439 G C 0.515 175.400 174.900 -0.025 0.000 1.181 439 G CA 0.482 45.581 45.100 -0.002 0.000 0.963 439 G HN 0.752 nan 8.290 nan 0.000 0.541 440 D N 0.289 120.566 120.400 -0.206 0.000 2.363 440 D HA 0.221 4.861 4.640 -0.000 0.000 0.214 440 D C 0.813 177.171 176.300 0.097 0.000 1.093 440 D CA 0.603 54.466 54.000 -0.229 0.000 0.837 440 D CB -0.366 39.792 40.800 -1.071 0.000 0.948 440 D HN 0.654 nan 8.370 nan 0.000 0.507 441 C N 1.626 120.978 119.300 0.086 0.000 2.265 441 C HA 0.545 5.005 4.460 -0.000 0.000 0.332 441 C C -0.878 174.212 174.990 0.167 0.000 1.248 441 C CA -0.727 58.387 59.018 0.160 0.000 1.727 441 C CB -1.425 26.395 27.740 0.133 0.000 2.348 441 C HN 0.315 nan 8.230 nan 0.000 0.519 442 Y N 6.666 127.019 120.300 0.088 0.000 2.409 442 Y HA 0.727 5.277 4.550 0.000 0.000 0.339 442 Y C -0.691 175.203 175.900 -0.011 0.000 1.033 442 Y CA -0.654 57.428 58.100 -0.030 0.000 1.094 442 Y CB 1.135 39.663 38.460 0.112 0.000 1.210 442 Y HN 0.776 nan 8.280 nan 0.000 0.456 443 Y N 4.038 123.997 120.300 -0.568 0.000 2.519 443 Y HA 0.694 5.243 4.550 -0.000 0.000 0.336 443 Y C -1.263 174.279 175.900 -0.597 0.000 1.089 443 Y CA -1.749 55.968 58.100 -0.639 0.000 1.025 443 Y CB 0.446 38.125 38.460 -1.302 0.000 1.318 443 Y HN 0.868 nan 8.280 nan 0.000 0.452 444 C N 1.540 120.658 119.300 -0.304 0.000 3.336 444 C HA 0.962 5.422 4.460 -0.000 0.000 0.352 444 C C -1.005 173.900 174.990 -0.142 0.000 1.567 444 C CA -0.915 57.948 59.018 -0.257 0.000 1.328 444 C CB 1.526 29.200 27.740 -0.111 0.000 1.922 444 C HN 1.462 nan 8.230 nan 0.000 0.439 445 V N 0.807 120.659 119.914 -0.103 0.000 2.789 445 V HA 0.632 4.752 4.120 -0.000 0.000 0.300 445 V C -0.575 175.490 176.094 -0.049 0.000 1.184 445 V CA 0.346 62.601 62.300 -0.075 0.000 0.930 445 V CB 1.738 33.504 31.823 -0.096 0.000 1.041 445 V HN 1.410 nan 8.190 nan 0.000 0.430 446 S N 4.302 119.985 115.700 -0.027 0.000 2.585 446 S HA 0.760 5.230 4.470 -0.000 0.000 0.277 446 S C 0.999 175.584 174.600 -0.025 0.000 1.241 446 S CA 0.874 59.081 58.200 0.012 0.000 1.041 446 S CB 1.234 64.476 63.200 0.071 0.000 0.987 446 S HN 2.599 nan 8.310 nan 0.000 0.512 447 G N 2.533 111.334 108.800 0.002 0.000 2.192 447 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.193 447 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.193 447 G C -0.369 174.520 174.900 -0.018 0.000 0.999 447 G CA -0.102 44.981 45.100 -0.028 0.000 0.659 447 G HN 0.656 nan 8.290 nan 0.000 0.503 448 L N 0.815 122.021 121.223 -0.029 0.000 2.354 448 L HA 0.493 4.833 4.340 -0.000 0.000 0.264 448 L C -0.921 175.930 176.870 -0.031 0.000 1.008 448 L CA -2.005 52.809 54.840 -0.044 0.000 0.819 448 L CB 2.387 44.398 42.059 -0.080 0.000 1.339 448 L HN -0.073 nan 8.230 nan 0.000 0.420 449 P HA -0.062 nan 4.420 nan 0.000 0.220 449 P C 0.079 177.413 177.300 0.056 0.000 1.152 449 P CA 0.912 63.989 63.100 -0.038 0.000 0.812 449 P CB 0.738 32.399 31.700 -0.065 0.000 0.792 450 E N 0.000 120.225 120.200 0.041 0.000 2.202 450 E HA 0.498 4.848 4.350 -0.000 0.000 0.272 450 E C -0.783 175.847 176.600 0.049 0.000 0.951 450 E CA -0.983 55.452 56.400 0.058 0.000 0.813 450 E CB 1.862 31.578 29.700 0.027 0.000 1.151 450 E HN -0.058 nan 8.360 nan 0.000 0.398 451 A N 3.919 126.771 122.820 0.054 0.000 2.520 451 A HA 0.191 4.511 4.320 -0.000 0.000 0.245 451 A C 0.093 177.703 177.584 0.044 0.000 1.072 451 A CA 0.238 52.305 52.037 0.050 0.000 0.761 451 A CB 0.234 19.259 19.000 0.042 0.000 1.004 451 A HN 0.664 nan 8.150 nan 0.000 0.499 452 R N 1.907 122.452 120.500 0.074 0.000 2.744 452 R HA 0.604 4.944 4.340 -0.000 0.000 0.279 452 R C 0.622 176.997 176.300 0.124 0.000 0.977 452 R CA -0.071 56.069 56.100 0.066 0.000 0.906 452 R CB 1.604 31.925 30.300 0.035 0.000 1.197 452 R HN 0.684 nan 8.270 nan 0.000 0.463 453 A N 2.074 124.926 122.820 0.055 0.000 1.898 453 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 453 A C 1.096 178.651 177.584 -0.049 0.000 1.183 453 A CA 1.369 53.419 52.037 0.023 0.000 0.622 453 A CB -0.318 18.695 19.000 0.021 0.000 0.824 453 A HN 0.833 nan 8.150 nan 0.000 0.444 454 D N -0.553 119.862 120.400 0.024 0.000 2.392 454 D HA -0.073 4.567 4.640 -0.000 0.000 0.228 454 D C 1.467 177.850 176.300 0.137 0.000 1.003 454 D CA 1.072 55.159 54.000 0.145 0.000 0.917 454 D CB -0.409 40.436 40.800 0.075 0.000 0.890 454 D HN 0.834 nan 8.370 nan 0.000 0.532 455 H N -0.469 118.643 119.070 0.070 0.000 2.400 455 H HA -0.181 4.375 4.556 -0.000 0.000 0.295 455 H C 1.801 177.103 175.328 -0.044 0.000 1.118 455 H CA 1.877 57.916 56.048 -0.014 0.000 1.256 455 H CB -0.661 29.040 29.762 -0.101 0.000 1.365 455 H HN 0.074 nan 8.280 nan 0.000 0.502 456 A N 0.901 123.648 122.820 -0.121 0.000 1.872 456 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 456 A C 2.028 179.530 177.584 -0.137 0.000 1.187 456 A CA 1.422 53.385 52.037 -0.125 0.000 0.614 456 A CB -0.826 18.015 19.000 -0.264 0.000 0.826 456 A HN 0.695 nan 8.150 nan 0.000 0.442 457 H N -0.866 118.224 119.070 0.034 0.000 2.387 457 H HA -0.116 4.439 4.556 -0.000 0.000 0.299 457 H C 2.186 177.566 175.328 0.086 0.000 1.090 457 H CA 1.470 57.590 56.048 0.120 0.000 1.332 457 H CB -0.667 29.198 29.762 0.171 0.000 1.386 457 H HN 0.516 nan 8.280 nan 0.000 0.516 458 C N -0.113 119.305 119.300 0.197 0.000 2.413 458 C HA -0.203 4.257 4.460 -0.000 0.000 0.278 458 C C 2.994 178.025 174.990 0.068 0.000 1.224 458 C CA 0.914 60.019 59.018 0.145 0.000 1.732 458 C CB -0.923 26.912 27.740 0.159 0.000 2.050 458 C HN 0.705 nan 8.230 nan 0.000 0.463 459 C N 0.555 119.876 119.300 0.036 0.000 2.413 459 C HA -0.100 4.360 4.460 -0.000 0.000 0.276 459 C C 2.737 177.698 174.990 -0.047 0.000 1.248 459 C CA 1.207 60.221 59.018 -0.005 0.000 1.742 459 C CB -1.420 26.316 27.740 -0.006 0.000 2.017 459 C HN 0.563 nan 8.230 nan 0.000 0.481 460 V N 0.621 120.475 119.914 -0.100 0.000 2.295 460 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 460 V C 2.616 178.641 176.094 -0.115 0.000 1.049 460 V CA 1.883 64.054 62.300 -0.215 0.000 1.024 460 V CB -0.676 30.799 31.823 -0.580 0.000 0.648 460 V HN 0.474 nan 8.190 nan 0.000 0.447 461 E N -0.367 119.828 120.200 -0.008 0.000 2.058 461 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 461 E C 2.100 178.702 176.600 0.003 0.000 0.997 461 E CA 1.700 58.135 56.400 0.058 0.000 0.801 461 E CB -0.457 29.312 29.700 0.116 0.000 0.746 461 E HN 0.521 nan 8.360 nan 0.000 0.450 462 M N 0.326 119.914 119.600 -0.020 0.000 2.106 462 M HA -0.093 4.387 4.480 -0.000 0.000 0.259 462 M C 2.015 178.248 176.300 -0.112 0.000 1.068 462 M CA 2.183 57.443 55.300 -0.067 0.000 1.100 462 M CB -0.872 31.694 32.600 -0.058 0.000 1.351 462 M HN 0.082 nan 8.290 nan 0.000 0.404 463 G N -0.083 108.664 108.800 -0.088 0.000 2.422 463 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 463 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 463 G C 1.377 176.234 174.900 -0.071 0.000 1.146 463 G CA 1.165 46.210 45.100 -0.091 0.000 0.769 463 G HN 0.441 nan 8.290 nan 0.000 0.547 464 M N 1.272 120.848 119.600 -0.041 0.000 2.059 464 M HA -0.030 4.449 4.480 -0.000 0.000 0.259 464 M C 2.101 178.391 176.300 -0.016 0.000 1.072 464 M CA 1.167 56.465 55.300 -0.004 0.000 1.117 464 M CB -1.303 31.319 32.600 0.038 0.000 1.320 464 M HN 0.133 nan 8.290 nan 0.000 0.408 465 D N 0.310 120.692 120.400 -0.030 0.000 2.116 465 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 465 D C 2.107 178.377 176.300 -0.049 0.000 0.998 465 D CA 1.412 55.395 54.000 -0.028 0.000 0.836 465 D CB -0.236 40.544 40.800 -0.035 0.000 0.951 465 D HN 0.397 nan 8.370 nan 0.000 0.449 466 M N 0.245 119.739 119.600 -0.177 0.000 2.149 466 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 466 M C 2.350 178.620 176.300 -0.051 0.000 1.064 466 M CA 1.163 56.275 55.300 -0.314 0.000 1.102 466 M CB -0.202 32.022 32.600 -0.627 0.000 1.369 466 M HN 0.003 nan 8.290 nan 0.000 0.408 467 I N -0.555 119.995 120.570 -0.034 0.000 2.439 467 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 467 I C 2.476 178.617 176.117 0.041 0.000 1.139 467 I CA 1.115 62.426 61.300 0.018 0.000 1.438 467 I CB -0.488 37.519 38.000 0.013 0.000 1.085 467 I HN 0.403 nan 8.210 nan 0.000 0.427 468 E N 1.645 121.867 120.200 0.038 0.000 2.051 468 E HA -0.175 4.175 4.350 -0.000 0.000 0.189 468 E C 2.357 178.992 176.600 0.059 0.000 0.979 468 E CA 1.077 57.503 56.400 0.042 0.000 0.803 468 E CB 0.022 29.742 29.700 0.035 0.000 0.761 468 E HN 0.405 nan 8.360 nan 0.000 0.451 469 A N 1.416 124.292 122.820 0.094 0.000 1.892 469 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 469 A C 2.185 179.824 177.584 0.091 0.000 1.188 469 A CA 1.640 53.751 52.037 0.123 0.000 0.631 469 A CB -0.727 18.437 19.000 0.274 0.000 0.822 469 A HN 0.445 nan 8.150 nan 0.000 0.447 470 I N -0.090 120.561 120.570 0.135 0.000 2.361 470 I HA -0.142 4.027 4.170 -0.000 0.000 0.251 470 I C 2.244 178.384 176.117 0.038 0.000 1.133 470 I CA 1.939 63.287 61.300 0.081 0.000 1.413 470 I CB -0.235 37.844 38.000 0.133 0.000 1.073 470 I HN 0.196 nan 8.210 nan 0.000 0.424 471 S N 0.106 115.831 115.700 0.042 0.000 2.453 471 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 471 S C 1.892 176.500 174.600 0.013 0.000 1.005 471 S CA 0.913 59.129 58.200 0.026 0.000 0.949 471 S CB -0.326 62.891 63.200 0.028 0.000 0.774 471 S HN 0.441 nan 8.310 nan 0.000 0.510 472 L N 0.618 121.847 121.223 0.011 0.000 2.072 472 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 472 L C 2.081 178.941 176.870 -0.015 0.000 1.079 472 L CA 0.855 55.694 54.840 -0.001 0.000 0.752 472 L CB -0.445 41.613 42.059 -0.000 0.000 0.906 472 L HN 0.183 nan 8.230 nan 0.000 0.436 473 V N -0.205 119.692 119.914 -0.028 0.000 3.041 473 V HA -0.162 3.958 4.120 -0.000 0.000 0.260 473 V C 2.486 178.561 176.094 -0.032 0.000 1.105 473 V CA 1.115 63.388 62.300 -0.045 0.000 1.125 473 V CB -0.684 31.088 31.823 -0.084 0.000 0.730 473 V HN 0.432 nan 8.190 nan 0.000 0.479 474 R N 0.276 120.767 120.500 -0.016 0.000 2.148 474 R HA -0.120 4.220 4.340 -0.000 0.000 0.223 474 R C 2.112 178.406 176.300 -0.009 0.000 1.088 474 R CA 1.160 57.255 56.100 -0.008 0.000 0.985 474 R CB 0.062 30.365 30.300 0.005 0.000 0.880 474 R HN 0.476 nan 8.270 nan 0.000 0.451 475 E N 0.983 121.177 120.200 -0.009 0.000 2.006 475 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 475 E C 1.910 178.502 176.600 -0.014 0.000 0.993 475 E CA 1.439 57.834 56.400 -0.009 0.000 0.808 475 E CB -0.594 29.102 29.700 -0.007 0.000 0.764 475 E HN 0.387 nan 8.360 nan 0.000 0.449 476 M N 0.935 120.523 119.600 -0.019 0.000 2.089 476 M HA -0.212 4.268 4.480 -0.000 0.000 0.257 476 M C 1.845 178.130 176.300 -0.024 0.000 1.071 476 M CA 2.329 57.616 55.300 -0.023 0.000 1.096 476 M CB -0.257 32.325 32.600 -0.029 0.000 1.330 476 M HN 0.049 nan 8.290 nan 0.000 0.403 477 T N -0.876 113.661 114.554 -0.028 0.000 2.942 477 T HA 0.140 4.490 4.350 -0.000 0.000 0.265 477 T C 1.338 176.023 174.700 -0.025 0.000 1.062 477 T CA 1.124 63.206 62.100 -0.030 0.000 1.139 477 T CB -0.323 68.522 68.868 -0.037 0.000 0.883 477 T HN 0.771 nan 8.240 nan 0.000 0.468 478 G N 0.927 109.715 108.800 -0.019 0.000 2.159 478 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.256 478 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.256 478 G C 0.232 175.123 174.900 -0.015 0.000 0.977 478 G CA 0.242 45.333 45.100 -0.015 0.000 0.652 478 G HN 0.659 nan 8.290 nan 0.000 0.531 479 V N 0.449 120.352 119.914 -0.018 0.000 2.837 479 V HA 0.597 4.717 4.120 -0.000 0.000 0.310 479 V C 0.159 176.248 176.094 -0.007 0.000 1.059 479 V CA -1.098 61.191 62.300 -0.018 0.000 1.004 479 V CB 1.467 33.271 31.823 -0.031 0.000 1.045 479 V HN 0.226 nan 8.190 nan 0.000 0.465 480 N N 3.945 122.644 118.700 -0.002 0.000 2.968 480 N HA 0.211 4.951 4.740 -0.000 0.000 0.271 480 N C -0.485 175.038 175.510 0.021 0.000 1.174 480 N CA 0.089 53.145 53.050 0.009 0.000 1.096 480 N CB 0.740 39.233 38.487 0.010 0.000 1.403 480 N HN 0.600 nan 8.380 nan 0.000 0.522 481 V N -0.284 119.646 119.914 0.026 0.000 2.732 481 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 481 V C 0.070 176.197 176.094 0.054 0.000 1.053 481 V CA -0.806 61.525 62.300 0.051 0.000 0.957 481 V CB 2.256 34.116 31.823 0.061 0.000 1.018 481 V HN 0.279 nan 8.190 nan 0.000 0.452 482 N N 1.807 120.551 118.700 0.073 0.000 2.823 482 N HA 0.522 5.262 4.740 -0.000 0.000 0.251 482 N C -1.385 174.178 175.510 0.089 0.000 1.392 482 N CA -0.641 52.451 53.050 0.070 0.000 0.864 482 N CB 1.965 40.484 38.487 0.053 0.000 1.481 482 N HN 0.718 nan 8.380 nan 0.000 0.508 483 M N 1.106 120.757 119.600 0.086 0.000 2.367 483 M HA 0.431 4.911 4.480 -0.000 0.000 0.339 483 M C 0.019 176.362 176.300 0.071 0.000 1.177 483 M CA -0.334 55.022 55.300 0.093 0.000 1.068 483 M CB 0.730 33.381 32.600 0.086 0.000 1.602 483 M HN 0.456 nan 8.290 nan 0.000 0.457 484 R N 1.377 121.925 120.500 0.080 0.000 2.451 484 R HA 0.665 5.005 4.340 -0.000 0.000 0.307 484 R C -1.696 174.657 176.300 0.089 0.000 0.965 484 R CA -0.375 55.767 56.100 0.071 0.000 0.865 484 R CB 1.259 31.598 30.300 0.065 0.000 1.174 484 R HN 0.561 nan 8.270 nan 0.000 0.455 485 V N 2.472 122.438 119.914 0.086 0.000 2.732 485 V HA 0.799 4.919 4.120 -0.000 0.000 0.310 485 V C 0.396 176.581 176.094 0.152 0.000 1.053 485 V CA -0.641 61.721 62.300 0.103 0.000 0.957 485 V CB 1.930 33.786 31.823 0.055 0.000 1.018 485 V HN 0.922 nan 8.190 nan 0.000 0.452 486 G N 2.969 111.869 108.800 0.167 0.000 2.753 486 G HA2 0.758 4.718 3.960 -0.000 0.000 0.295 486 G HA3 0.758 4.718 3.960 -0.000 0.000 0.295 486 G C -1.590 173.406 174.900 0.161 0.000 1.437 486 G CA -0.387 44.818 45.100 0.175 0.000 1.094 486 G HN 0.547 nan 8.290 nan 0.000 0.540 487 I N 0.831 121.470 120.570 0.116 0.000 2.769 487 I HA 0.579 4.749 4.170 -0.000 0.000 0.298 487 I C -0.688 175.521 176.117 0.154 0.000 1.128 487 I CA -0.977 60.394 61.300 0.118 0.000 1.031 487 I CB 2.998 41.032 38.000 0.056 0.000 1.235 487 I HN 0.685 nan 8.210 nan 0.000 0.423 488 H N 2.364 121.464 119.070 0.050 0.000 3.012 488 H HA 0.680 5.236 4.556 -0.000 0.000 0.367 488 H C -1.718 173.634 175.328 0.040 0.000 1.211 488 H CA -0.511 55.566 56.048 0.049 0.000 1.139 488 H CB 2.114 31.902 29.762 0.043 0.000 1.838 488 H HN 0.503 nan 8.280 nan 0.000 0.550 489 S N 1.543 116.737 115.700 -0.844 0.000 2.513 489 S HA 0.835 5.305 4.470 -0.000 0.000 0.299 489 S C -0.228 174.047 174.600 -0.541 0.000 1.087 489 S CA 0.009 57.895 58.200 -0.523 0.000 1.012 489 S CB 1.662 64.724 63.200 -0.230 0.000 1.044 489 S HN 1.096 nan 8.310 nan 0.000 0.485 490 G N 1.929 110.552 108.800 -0.296 0.000 2.399 490 G HA2 0.372 4.332 3.960 -0.000 0.000 0.256 490 G HA3 0.372 4.332 3.960 -0.000 0.000 0.256 490 G C -1.606 173.236 174.900 -0.096 0.000 1.236 490 G CA -0.941 44.098 45.100 -0.101 0.000 0.914 490 G HN 0.818 nan 8.290 nan 0.000 0.482 491 R N -1.083 119.399 120.500 -0.031 0.000 2.596 491 R HA 0.863 5.203 4.340 -0.000 0.000 0.267 491 R C 0.022 176.293 176.300 -0.048 0.000 1.026 491 R CA -0.268 55.800 56.100 -0.054 0.000 1.087 491 R CB 1.812 32.078 30.300 -0.057 0.000 1.132 491 R HN 1.470 nan 8.270 nan 0.000 0.531 492 V N -3.139 116.727 119.914 -0.080 0.000 3.182 492 V HA 0.533 4.653 4.120 -0.000 0.000 0.308 492 V C -1.122 174.890 176.094 -0.137 0.000 1.240 492 V CA -1.048 61.217 62.300 -0.058 0.000 1.063 492 V CB 2.251 34.037 31.823 -0.062 0.000 1.076 492 V HN 0.864 nan 8.190 nan 0.000 0.446 493 H N 0.506 119.636 119.070 0.100 0.000 2.529 493 H HA 0.734 5.290 4.556 -0.000 0.000 0.348 493 H C -0.651 174.722 175.328 0.074 0.000 1.079 493 H CA 0.138 56.280 56.048 0.157 0.000 1.198 493 H CB 1.714 31.620 29.762 0.239 0.000 1.521 493 H HN 1.238 nan 8.280 nan 0.000 0.514 494 C N 1.317 120.686 119.300 0.115 0.000 2.707 494 C HA 1.013 5.473 4.460 -0.000 0.000 0.313 494 C C 0.828 175.811 174.990 -0.011 0.000 1.209 494 C CA -0.005 58.883 59.018 -0.217 0.000 1.635 494 C CB 1.020 28.560 27.740 -0.334 0.000 2.206 494 C HN 1.033 nan 8.230 nan 0.000 0.485 495 G N 0.534 109.173 108.800 -0.268 0.000 2.470 495 G HA2 0.567 4.527 3.960 -0.000 0.000 0.145 495 G HA3 0.567 4.527 3.960 -0.000 0.000 0.145 495 G C -1.075 173.826 174.900 0.002 0.000 1.223 495 G CA 0.481 45.629 45.100 0.079 0.000 1.058 495 G HN 2.241 nan 8.290 nan 0.000 0.469 496 V N -1.689 118.237 119.914 0.020 0.000 3.049 496 V HA 0.894 5.014 4.120 -0.000 0.000 0.309 496 V C -0.591 175.430 176.094 -0.123 0.000 1.148 496 V CA -1.012 61.174 62.300 -0.190 0.000 0.990 496 V CB 1.685 32.921 31.823 -0.978 0.000 1.039 496 V HN 0.905 nan 8.190 nan 0.000 0.430 497 L N 2.823 124.022 121.223 -0.039 0.000 2.362 497 L HA 0.917 5.257 4.340 -0.000 0.000 0.271 497 L C 0.872 177.809 176.870 0.112 0.000 1.002 497 L CA 0.311 55.145 54.840 -0.010 0.000 0.818 497 L CB 1.699 43.721 42.059 -0.062 0.000 1.298 497 L HN 1.444 nan 8.230 nan 0.000 0.420 498 G N 1.535 110.414 108.800 0.131 0.000 2.642 498 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.231 498 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.231 498 G C 0.146 175.241 174.900 0.325 0.000 1.338 498 G CA 0.024 45.222 45.100 0.164 0.000 0.883 498 G HN 0.543 nan 8.290 nan 0.000 0.570 499 L N -0.535 120.790 121.223 0.170 0.000 2.433 499 L HA 0.336 4.676 4.340 -0.000 0.000 0.200 499 L C 1.748 178.536 176.870 -0.137 0.000 1.059 499 L CA 0.064 54.929 54.840 0.040 0.000 0.835 499 L CB -0.250 41.760 42.059 -0.081 0.000 1.076 499 L HN 0.372 nan 8.230 nan 0.000 0.481 500 R N 1.357 121.836 120.500 -0.035 0.000 2.532 500 R HA 0.231 4.570 4.340 -0.000 0.000 0.272 500 R C -0.190 176.132 176.300 0.036 0.000 1.032 500 R CA -0.626 55.429 56.100 -0.075 0.000 1.089 500 R CB 0.668 30.944 30.300 -0.041 0.000 1.098 500 R HN 0.010 nan 8.270 nan 0.000 0.526 501 K N 0.832 121.231 120.400 -0.003 0.000 3.278 501 K HA -0.168 4.152 4.320 -0.000 0.000 0.270 501 K C -0.693 176.040 176.600 0.222 0.000 0.955 501 K CA 0.587 56.919 56.287 0.075 0.000 0.723 501 K CB -1.051 31.487 32.500 0.065 0.000 1.382 501 K HN 0.515 nan 8.250 nan 0.000 0.461 502 W N 1.822 123.117 121.300 -0.009 0.000 2.347 502 W HA 0.042 4.702 4.660 -0.000 0.000 0.333 502 W C 0.980 177.512 176.519 0.021 0.000 1.383 502 W CA 0.291 57.640 57.345 0.006 0.000 1.283 502 W CB 0.062 29.509 29.460 -0.021 0.000 1.253 502 W HN 0.180 nan 8.180 nan 0.000 0.563 503 Q N 3.349 123.266 119.800 0.196 0.000 2.304 503 Q HA 0.221 4.561 4.340 -0.000 0.000 0.270 503 Q C -0.810 175.218 176.000 0.046 0.000 1.035 503 Q CA -1.199 54.665 55.803 0.102 0.000 0.781 503 Q CB 2.228 30.998 28.738 0.052 0.000 1.261 503 Q HN 0.234 nan 8.270 nan 0.000 0.444 504 F N 2.580 122.454 119.950 -0.126 0.000 2.578 504 F HA 0.139 4.666 4.527 -0.000 0.000 0.376 504 F C -0.106 175.517 175.800 -0.296 0.000 1.085 504 F CA 0.888 58.767 58.000 -0.203 0.000 1.260 504 F CB 0.459 39.341 39.000 -0.196 0.000 1.095 504 F HN 0.488 nan 8.300 nan 0.000 0.573 505 D N 3.120 122.839 120.400 -1.135 0.000 2.596 505 D HA 0.561 5.201 4.640 -0.000 0.000 0.262 505 D C -1.563 173.745 176.300 -1.652 0.000 1.210 505 D CA -0.148 53.127 54.000 -1.208 0.000 0.873 505 D CB 2.434 42.663 40.800 -0.951 0.000 1.408 505 D HN 0.400 nan 8.370 nan 0.000 0.441 506 V N -1.721 117.371 119.914 -1.369 0.000 2.735 506 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 506 V C -1.278 174.292 176.094 -0.874 0.000 1.061 506 V CA -0.690 61.024 62.300 -0.977 0.000 0.913 506 V CB 2.535 34.080 31.823 -0.463 0.000 1.005 506 V HN 0.474 nan 8.190 nan 0.000 0.428 507 W N 2.410 123.703 121.300 -0.012 0.000 3.129 507 W HA 0.791 5.451 4.660 0.000 0.000 0.333 507 W C -0.184 176.379 176.519 0.074 0.000 1.141 507 W CA 0.107 57.465 57.345 0.022 0.000 1.224 507 W CB 2.036 31.498 29.460 0.005 0.000 1.393 507 W HN 1.232 nan 8.180 nan 0.000 0.499 508 S N 0.269 116.126 115.700 0.260 0.000 2.718 508 S HA 0.051 4.521 4.470 -0.000 0.000 0.271 508 S C -0.001 174.675 174.600 0.126 0.000 0.999 508 S CA -0.723 57.595 58.200 0.196 0.000 0.899 508 S CB 0.677 63.976 63.200 0.165 0.000 1.148 508 S HN 0.327 nan 8.310 nan 0.000 0.463 509 N N 1.198 119.963 118.700 0.108 0.000 2.205 509 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 509 N C 0.882 176.435 175.510 0.071 0.000 1.015 509 N CA 1.737 54.837 53.050 0.083 0.000 0.862 509 N CB -0.674 37.852 38.487 0.064 0.000 0.986 509 N HN 0.612 nan 8.380 nan 0.000 0.429 510 D N 0.244 120.713 120.400 0.115 0.000 2.144 510 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 510 D C 2.044 178.456 176.300 0.186 0.000 0.978 510 D CA 0.480 54.610 54.000 0.217 0.000 0.833 510 D CB -0.111 40.856 40.800 0.278 0.000 0.961 510 D HN 0.041 nan 8.370 nan 0.000 0.470 511 V N 1.108 121.089 119.914 0.112 0.000 2.358 511 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 511 V C 2.467 178.530 176.094 -0.052 0.000 1.047 511 V CA 1.813 64.167 62.300 0.090 0.000 1.035 511 V CB -0.924 30.941 31.823 0.069 0.000 0.658 511 V HN 0.203 nan 8.190 nan 0.000 0.452 512 T N 0.867 115.370 114.554 -0.085 0.000 2.708 512 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 512 T C 1.934 176.452 174.700 -0.303 0.000 1.037 512 T CA 1.792 63.755 62.100 -0.227 0.000 1.146 512 T CB -0.402 68.396 68.868 -0.118 0.000 0.865 512 T HN 0.300 nan 8.240 nan 0.000 0.435 513 L N 1.859 122.982 121.223 -0.167 0.000 2.012 513 L HA 0.037 4.377 4.340 -0.000 0.000 0.210 513 L C 2.646 179.423 176.870 -0.154 0.000 1.073 513 L CA 2.008 56.756 54.840 -0.154 0.000 0.748 513 L CB -1.376 40.524 42.059 -0.266 0.000 0.891 513 L HN 0.244 nan 8.230 nan 0.000 0.431 514 A N -0.421 122.352 122.820 -0.079 0.000 1.908 514 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 514 A C 2.310 179.748 177.584 -0.243 0.000 1.181 514 A CA 2.075 54.125 52.037 0.021 0.000 0.627 514 A CB -1.128 18.021 19.000 0.247 0.000 0.818 514 A HN 0.744 nan 8.150 nan 0.000 0.445 515 N N -1.470 116.760 118.700 -0.783 0.000 2.120 515 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 515 N C 1.676 176.790 175.510 -0.660 0.000 1.024 515 N CA 1.288 53.539 53.050 -1.332 0.000 0.852 515 N CB -0.321 37.200 38.487 -1.611 0.000 1.003 515 N HN 0.633 nan 8.380 nan 0.000 0.424 516 H N 0.057 118.850 119.070 -0.461 0.000 2.457 516 H HA -0.021 4.535 4.556 -0.000 0.000 0.294 516 H C 2.051 177.307 175.328 -0.118 0.000 1.064 516 H CA 0.854 56.723 56.048 -0.298 0.000 1.330 516 H CB 0.118 29.643 29.762 -0.394 0.000 1.395 516 H HN 0.342 nan 8.280 nan 0.000 0.541 517 M N 0.414 120.021 119.600 0.011 0.000 2.117 517 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 517 M C 2.308 178.729 176.300 0.201 0.000 1.065 517 M CA 1.101 56.456 55.300 0.092 0.000 1.114 517 M CB -0.750 31.853 32.600 0.005 0.000 1.361 517 M HN 0.315 nan 8.290 nan 0.000 0.408 518 E N 0.541 120.788 120.200 0.078 0.000 2.031 518 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 518 E C 1.884 178.521 176.600 0.062 0.000 0.994 518 E CA 1.753 58.212 56.400 0.099 0.000 0.800 518 E CB -0.003 29.756 29.700 0.098 0.000 0.752 518 E HN 0.383 nan 8.360 nan 0.000 0.447 519 A N 0.683 123.499 122.820 -0.008 0.000 1.902 519 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 519 A C 2.292 179.900 177.584 0.040 0.000 1.181 519 A CA 1.740 53.774 52.037 -0.005 0.000 0.623 519 A CB -0.845 18.122 19.000 -0.055 0.000 0.818 519 A HN 0.393 nan 8.150 nan 0.000 0.443 520 G N -0.656 108.197 108.800 0.088 0.000 3.314 520 G HA2 0.424 4.384 3.960 -0.000 0.000 0.238 520 G HA3 0.424 4.384 3.960 -0.000 0.000 0.238 520 G C 0.696 175.575 174.900 -0.035 0.000 1.184 520 G CA 0.530 45.676 45.100 0.076 0.000 0.806 520 G HN 0.703 nan 8.290 nan 0.000 0.536 521 G N -0.052 108.735 108.800 -0.021 0.000 2.516 521 G HA2 0.465 4.425 3.960 -0.000 0.000 0.276 521 G HA3 0.465 4.425 3.960 -0.000 0.000 0.276 521 G C -0.469 174.310 174.900 -0.201 0.000 1.390 521 G CA -0.404 44.584 45.100 -0.188 0.000 1.050 521 G HN 0.293 nan 8.290 nan 0.000 0.519 522 K N -1.283 119.027 120.400 -0.149 0.000 2.464 522 K HA 0.608 4.928 4.320 -0.000 0.000 0.253 522 K C 0.000 176.586 176.600 -0.023 0.000 0.933 522 K CA -0.271 55.962 56.287 -0.089 0.000 0.801 522 K CB 1.629 34.063 32.500 -0.109 0.000 1.271 522 K HN 0.719 nan 8.250 nan 0.000 0.430 523 A N 1.943 124.760 122.820 -0.005 0.000 2.565 523 A HA 0.411 4.731 4.320 -0.000 0.000 0.237 523 A C 1.192 178.789 177.584 0.022 0.000 1.053 523 A CA 1.107 53.155 52.037 0.018 0.000 0.755 523 A CB -0.938 18.074 19.000 0.021 0.000 0.980 523 A HN 1.419 nan 8.150 nan 0.000 0.506 524 G N 1.449 110.268 108.800 0.032 0.000 2.180 524 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.263 524 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.263 524 G C 0.339 175.258 174.900 0.032 0.000 0.989 524 G CA 0.903 46.023 45.100 0.033 0.000 0.692 524 G HN 0.850 nan 8.290 nan 0.000 0.526 525 R N -0.740 119.779 120.500 0.033 0.000 2.807 525 R HA 0.627 4.967 4.340 -0.000 0.000 0.276 525 R C 0.035 176.370 176.300 0.058 0.000 0.979 525 R CA -1.236 54.889 56.100 0.042 0.000 0.928 525 R CB 1.116 31.437 30.300 0.035 0.000 1.191 525 R HN 0.186 nan 8.270 nan 0.000 0.471 526 I N 2.383 122.992 120.570 0.065 0.000 2.297 526 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 526 I C 0.503 176.710 176.117 0.150 0.000 1.033 526 I CA -0.190 61.156 61.300 0.076 0.000 1.253 526 I CB 0.489 38.498 38.000 0.014 0.000 1.396 526 I HN 0.263 nan 8.210 nan 0.000 0.476 527 H N 7.926 127.025 119.070 0.048 0.000 2.594 527 H HA 0.484 5.040 4.556 -0.000 0.000 0.304 527 H C -0.608 174.773 175.328 0.088 0.000 1.068 527 H CA -0.731 55.357 56.048 0.067 0.000 1.308 527 H CB 1.112 30.907 29.762 0.056 0.000 1.409 527 H HN 0.633 nan 8.280 nan 0.000 0.460 528 I N 2.032 122.622 120.570 0.033 0.000 3.133 528 I HA 0.544 4.714 4.170 -0.000 0.000 0.311 528 I C -0.006 176.142 176.117 0.051 0.000 1.072 528 I CA -0.752 60.569 61.300 0.035 0.000 1.015 528 I CB 2.290 40.339 38.000 0.082 0.000 1.233 528 I HN 0.464 nan 8.210 nan 0.000 0.473 529 T N -0.312 114.334 114.554 0.153 0.000 2.889 529 T HA 0.459 4.809 4.350 -0.000 0.000 0.278 529 T C 0.779 175.712 174.700 0.389 0.000 0.995 529 T CA -0.180 62.055 62.100 0.226 0.000 0.966 529 T CB 1.348 70.386 68.868 0.284 0.000 1.237 529 T HN 0.847 nan 8.240 nan 0.000 0.591 530 K N 0.971 121.605 120.400 0.390 0.000 2.001 530 K HA -0.027 4.292 4.320 -0.000 0.000 0.214 530 K C 2.480 179.201 176.600 0.203 0.000 1.050 530 K CA 1.576 58.084 56.287 0.369 0.000 0.934 530 K CB -1.245 31.407 32.500 0.253 0.000 0.718 530 K HN 0.581 nan 8.250 nan 0.000 0.443 531 A N 0.959 123.907 122.820 0.213 0.000 1.933 531 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 531 A C 2.200 179.908 177.584 0.206 0.000 1.175 531 A CA 2.056 54.194 52.037 0.169 0.000 0.628 531 A CB -1.216 17.889 19.000 0.176 0.000 0.814 531 A HN 0.459 nan 8.150 nan 0.000 0.444 532 T N -0.350 114.307 114.554 0.171 0.000 3.085 532 T HA 0.032 4.382 4.350 -0.000 0.000 0.263 532 T C 1.487 176.228 174.700 0.069 0.000 1.127 532 T CA 0.928 63.111 62.100 0.138 0.000 1.103 532 T CB -0.068 68.847 68.868 0.079 0.000 0.921 532 T HN 0.246 nan 8.240 nan 0.000 0.510 533 L N 1.658 122.896 121.223 0.025 0.000 2.298 533 L HA 0.200 4.540 4.340 -0.000 0.000 0.209 533 L C 2.277 179.097 176.870 -0.084 0.000 1.084 533 L CA 1.105 55.891 54.840 -0.090 0.000 0.816 533 L CB -0.517 41.378 42.059 -0.273 0.000 0.967 533 L HN 0.188 nan 8.230 nan 0.000 0.460 534 S N -2.273 113.375 115.700 -0.086 0.000 2.607 534 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 534 S C 1.270 175.717 174.600 -0.255 0.000 0.969 534 S CA 0.392 58.486 58.200 -0.177 0.000 0.927 534 S CB -0.519 62.544 63.200 -0.228 0.000 0.772 534 S HN 0.460 nan 8.310 nan 0.000 0.533 535 Y N -0.412 119.844 120.300 -0.073 0.000 2.430 535 Y HA 0.496 5.046 4.550 -0.000 0.000 0.248 535 Y C 1.479 177.250 175.900 -0.216 0.000 1.108 535 Y CA -0.547 57.480 58.100 -0.121 0.000 1.264 535 Y CB 0.250 38.640 38.460 -0.117 0.000 1.172 535 Y HN 0.272 nan 8.280 nan 0.000 0.520 536 L N 0.599 121.780 121.223 -0.069 0.000 2.509 536 L HA 0.109 4.449 4.340 -0.000 0.000 0.222 536 L C 0.189 177.083 176.870 0.040 0.000 1.123 536 L CA 0.989 55.715 54.840 -0.190 0.000 0.856 536 L CB -0.829 41.176 42.059 -0.090 0.000 0.985 536 L HN 0.246 nan 8.230 nan 0.000 0.456 537 N N -0.317 118.405 118.700 0.037 0.000 2.721 537 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 537 N C 0.919 176.457 175.510 0.047 0.000 1.072 537 N CA 0.317 53.399 53.050 0.052 0.000 0.710 537 N CB -1.548 36.999 38.487 0.099 0.000 0.993 537 N HN 0.503 nan 8.380 nan 0.000 0.547 538 G N -0.398 108.417 108.800 0.024 0.000 2.296 538 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.282 538 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.282 538 G C 0.606 175.527 174.900 0.036 0.000 1.014 538 G CA 0.781 45.890 45.100 0.015 0.000 0.812 538 G HN 0.550 nan 8.290 nan 0.000 0.508 539 D N -1.117 119.331 120.400 0.079 0.000 2.149 539 D HA 0.037 4.677 4.640 -0.000 0.000 0.201 539 D C 1.014 177.245 176.300 -0.115 0.000 0.972 539 D CA 0.912 54.903 54.000 -0.015 0.000 0.835 539 D CB 0.014 40.820 40.800 0.010 0.000 0.966 539 D HN 0.580 nan 8.370 nan 0.000 0.476 540 Y N 0.670 120.987 120.300 0.028 0.000 2.335 540 Y HA 0.302 4.851 4.550 -0.000 0.000 0.323 540 Y C 0.755 176.654 175.900 -0.003 0.000 1.224 540 Y CA -0.636 57.475 58.100 0.018 0.000 1.241 540 Y CB 0.938 39.409 38.460 0.018 0.000 1.235 540 Y HN -0.296 nan 8.280 nan 0.000 0.492 541 E N 2.096 122.392 120.200 0.160 0.000 2.156 541 E HA 0.534 4.883 4.350 -0.000 0.000 0.279 541 E C -0.996 175.665 176.600 0.101 0.000 0.965 541 E CA -0.636 55.819 56.400 0.090 0.000 0.789 541 E CB 1.006 30.743 29.700 0.062 0.000 1.098 541 E HN 0.530 nan 8.360 nan 0.000 0.397 542 V N 0.856 120.812 119.914 0.070 0.000 3.240 542 V HA 0.716 4.835 4.120 -0.000 0.000 0.306 542 V C -0.610 175.555 176.094 0.118 0.000 1.227 542 V CA -0.577 61.781 62.300 0.097 0.000 1.047 542 V CB 1.646 33.511 31.823 0.070 0.000 1.203 542 V HN 0.864 nan 8.190 nan 0.000 0.471 543 E N -0.921 119.389 120.200 0.184 0.000 2.437 543 E HA 0.559 4.909 4.350 -0.000 0.000 0.280 543 E C -3.305 173.443 176.600 0.247 0.000 1.044 543 E CA -2.248 54.258 56.400 0.177 0.000 0.826 543 E CB 1.529 31.300 29.700 0.118 0.000 1.358 543 E HN 0.441 nan 8.360 nan 0.000 0.459 544 P HA 0.046 nan 4.420 nan 0.000 0.264 544 P C 0.256 177.598 177.300 0.070 0.000 1.183 544 P CA 0.680 63.847 63.100 0.113 0.000 0.763 544 P CB 0.741 32.481 31.700 0.065 0.000 0.807 545 G N 1.348 110.142 108.800 -0.011 0.000 2.608 545 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.210 545 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.210 545 G C 0.109 175.032 174.900 0.039 0.000 1.139 545 G CA 0.203 45.338 45.100 0.058 0.000 0.812 545 G HN 0.616 nan 8.290 nan 0.000 0.529 546 C N 0.545 119.836 119.300 -0.014 0.000 4.235 546 C HA -0.158 4.301 4.460 -0.000 0.000 0.301 546 C C 2.250 177.251 174.990 0.017 0.000 1.409 546 C CA -0.243 58.768 59.018 -0.011 0.000 2.024 546 C CB -2.167 25.565 27.740 -0.012 0.000 1.286 546 C HN 0.581 nan 8.230 nan 0.000 0.746 547 G N 0.405 109.254 108.800 0.082 0.000 2.572 547 G HA2 0.264 4.224 3.960 -0.000 0.000 0.216 547 G HA3 0.264 4.224 3.960 -0.000 0.000 0.216 547 G C 1.413 176.356 174.900 0.071 0.000 1.133 547 G CA 0.956 46.147 45.100 0.152 0.000 0.791 547 G HN 0.922 nan 8.290 nan 0.000 0.538 548 G N 1.101 109.914 108.800 0.021 0.000 2.509 548 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.218 548 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.218 548 G C 1.374 176.273 174.900 -0.002 0.000 1.124 548 G CA 0.987 46.087 45.100 0.000 0.000 0.776 548 G HN 0.672 nan 8.290 nan 0.000 0.547 549 E N -0.806 119.394 120.200 -0.000 0.000 2.498 549 E HA 0.227 4.577 4.350 -0.000 0.000 0.203 549 E C 1.824 178.423 176.600 -0.002 0.000 1.013 549 E CA -0.412 55.985 56.400 -0.005 0.000 0.927 549 E CB 0.210 29.904 29.700 -0.010 0.000 1.012 549 E HN 0.279 nan 8.360 nan 0.000 0.482 550 R N 0.240 120.743 120.500 0.006 0.000 2.404 550 R HA 0.238 4.578 4.340 -0.000 0.000 0.237 550 R C 0.021 176.338 176.300 0.028 0.000 0.907 550 R CA 0.000 56.103 56.100 0.005 0.000 1.063 550 R CB 0.576 30.863 30.300 -0.022 0.000 1.134 550 R HN 0.031 nan 8.270 nan 0.000 0.529 551 N N -0.377 118.347 118.700 0.040 0.000 2.455 551 N HA 0.153 4.893 4.740 -0.000 0.000 0.285 551 N C -0.205 175.325 175.510 0.033 0.000 1.080 551 N CA 0.082 53.165 53.050 0.055 0.000 0.932 551 N CB 2.082 40.626 38.487 0.096 0.000 1.610 551 N HN -0.032 nan 8.380 nan 0.000 0.493 552 A N 3.177 126.010 122.820 0.021 0.000 1.933 552 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 552 A C 1.626 179.194 177.584 -0.026 0.000 1.175 552 A CA 1.200 53.232 52.037 -0.008 0.000 0.628 552 A CB -0.709 18.288 19.000 -0.006 0.000 0.814 552 A HN 0.799 nan 8.150 nan 0.000 0.444 553 Y N 0.498 120.678 120.300 -0.200 0.000 2.242 553 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 553 Y C 1.917 177.763 175.900 -0.091 0.000 1.137 553 Y CA 1.749 59.704 58.100 -0.241 0.000 1.181 553 Y CB -0.146 37.870 38.460 -0.740 0.000 0.989 553 Y HN 0.227 nan 8.280 nan 0.000 0.527 554 L N -0.253 121.036 121.223 0.111 0.000 2.109 554 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 554 L C 2.405 179.269 176.870 -0.010 0.000 1.086 554 L CA 1.405 56.289 54.840 0.073 0.000 0.760 554 L CB -0.556 41.554 42.059 0.084 0.000 0.910 554 L HN 0.084 nan 8.230 nan 0.000 0.437 555 K N 1.201 121.581 120.400 -0.034 0.000 1.973 555 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 555 K C 1.876 178.404 176.600 -0.120 0.000 1.047 555 K CA 1.725 57.974 56.287 -0.063 0.000 0.937 555 K CB -0.226 32.240 32.500 -0.056 0.000 0.721 555 K HN 0.194 nan 8.250 nan 0.000 0.440 556 E N -1.086 118.996 120.200 -0.197 0.000 2.267 556 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 556 E C 1.208 177.526 176.600 -0.471 0.000 0.998 556 E CA 1.204 57.405 56.400 -0.331 0.000 0.830 556 E CB -0.120 29.335 29.700 -0.407 0.000 0.751 556 E HN 0.524 nan 8.360 nan 0.000 0.491 557 H N -0.889 118.030 119.070 -0.252 0.000 2.549 557 H HA 0.220 4.775 4.556 -0.000 0.000 0.279 557 H C -0.154 175.083 175.328 -0.153 0.000 1.018 557 H CA -0.038 55.858 56.048 -0.254 0.000 1.175 557 H CB 0.705 30.222 29.762 -0.408 0.000 1.485 557 H HN -0.104 nan 8.280 nan 0.000 0.543 558 S N 1.334 117.006 115.700 -0.046 0.000 3.608 558 S HA -0.135 4.335 4.470 -0.000 0.000 0.382 558 S C -0.232 174.355 174.600 -0.022 0.000 0.945 558 S CA 0.118 58.297 58.200 -0.035 0.000 1.256 558 S CB -1.289 61.893 63.200 -0.031 0.000 0.913 558 S HN 0.309 nan 8.310 nan 0.000 0.518 559 I N 1.824 122.378 120.570 -0.026 0.000 2.315 559 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 559 I C 0.861 176.930 176.117 -0.081 0.000 1.006 559 I CA -0.263 61.017 61.300 -0.034 0.000 1.265 559 I CB 0.868 38.853 38.000 -0.024 0.000 1.387 559 I HN 0.305 nan 8.210 nan 0.000 0.475 560 E N 4.960 125.098 120.200 -0.103 0.000 2.070 560 E HA 0.216 4.566 4.350 -0.000 0.000 0.282 560 E C 0.173 176.463 176.600 -0.517 0.000 1.104 560 E CA -0.240 56.001 56.400 -0.264 0.000 0.876 560 E CB 0.817 30.414 29.700 -0.171 0.000 1.055 560 E HN 0.648 nan 8.360 nan 0.000 0.401 561 T N 0.116 114.330 114.554 -0.566 0.000 2.943 561 T HA 0.660 5.010 4.350 -0.000 0.000 0.284 561 T C -0.357 173.854 174.700 -0.816 0.000 1.015 561 T CA -0.652 61.133 62.100 -0.526 0.000 1.042 561 T CB 0.724 69.481 68.868 -0.185 0.000 1.055 561 T HN 0.200 nan 8.240 nan 0.000 0.500 562 F N -0.522 119.466 119.950 0.063 0.000 2.643 562 F HA 0.677 5.204 4.527 -0.000 0.000 0.314 562 F C -0.737 175.154 175.800 0.152 0.000 1.096 562 F CA -1.408 56.650 58.000 0.096 0.000 0.953 562 F CB 1.905 40.939 39.000 0.056 0.000 1.345 562 F HN 0.442 nan 8.300 nan 0.000 0.468 563 L N 2.619 124.033 121.223 0.318 0.000 2.362 563 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 563 L C -0.638 176.331 176.870 0.165 0.000 0.998 563 L CA -0.657 54.316 54.840 0.220 0.000 0.820 563 L CB 1.970 44.121 42.059 0.154 0.000 1.270 563 L HN 0.488 nan 8.230 nan 0.000 0.415 564 I N 3.531 124.174 120.570 0.123 0.000 2.529 564 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 564 I C 0.293 176.469 176.117 0.098 0.000 1.082 564 I CA -0.127 61.230 61.300 0.095 0.000 1.406 564 I CB 0.850 38.869 38.000 0.031 0.000 1.405 564 I HN 0.422 nan 8.210 nan 0.000 0.548 565 L N 0.000 121.289 121.223 0.110 0.000 2.949 565 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 565 L CA 0.000 54.896 54.840 0.093 0.000 0.813 565 L CB 0.000 42.110 42.059 0.084 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502