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 1r0w_1_D DATA FIRST_RESID 390 DATA SEQUENCE TGIIMENVTA FWEEGFGELL EKVXXXXXXX XXXXXXXXXX FSHLCLVGNP DATA SEQUENCE VLKNINLNIE KGEMLAITGS TGSGKTSLLM LILGELEASE GIIKHSGRVS DATA SEQUENCE FCSQFSWIMP GTIKENIIFG VSYDEYRYKS VVKACQLQQD ITKFAEQDNT DATA SEQUENCE VLGEGGVTLS GGQRARISLA RAVYKDADLY LLDSPFGYLD VFTEEQVFES DATA SEQUENCE CVCKLMANKT RILVTSKMEH LRKADKILIL HQGSSYFYGT FSELQSLRPD DATA SEQUENCE FSSKLMGYDT FDQFTEERRS SILTETLRRF S 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 390 T HA 0.000 nan 4.350 nan 0.000 0.228 390 T C 0.000 174.736 174.700 0.061 0.000 1.109 390 T CA 0.000 62.123 62.100 0.039 0.000 1.349 390 T CB 0.000 68.885 68.868 0.029 0.000 0.612 391 G N 1.013 109.850 108.800 0.061 0.000 3.227 391 G HA2 0.718 4.678 3.960 -0.000 0.000 0.171 391 G HA3 0.718 4.678 3.960 -0.000 0.000 0.171 391 G C -1.006 173.945 174.900 0.085 0.000 1.463 391 G CA -0.207 44.935 45.100 0.070 0.000 1.016 391 G HN 0.568 nan 8.290 nan 0.000 0.594 392 I N -0.226 120.385 120.570 0.069 0.000 2.619 392 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 392 I C -1.598 174.541 176.117 0.036 0.000 1.100 392 I CA -0.893 60.448 61.300 0.067 0.000 1.043 392 I CB 2.004 40.026 38.000 0.036 0.000 1.239 392 I HN 0.256 nan 8.210 nan 0.000 0.420 393 I N 7.488 128.073 120.570 0.025 0.000 2.498 393 I HA 0.445 4.614 4.170 -0.000 0.000 0.290 393 I C -0.711 175.385 176.117 -0.035 0.000 1.032 393 I CA -0.544 60.749 61.300 -0.011 0.000 1.073 393 I CB 2.119 40.116 38.000 -0.006 0.000 1.251 393 I HN 0.429 nan 8.210 nan 0.000 0.426 394 M N 5.372 124.924 119.600 -0.079 0.000 2.253 394 M HA 0.435 4.915 4.480 -0.000 0.000 0.314 394 M C -1.006 175.228 176.300 -0.110 0.000 1.019 394 M CA -0.520 54.723 55.300 -0.095 0.000 0.932 394 M CB 2.088 34.617 32.600 -0.119 0.000 1.606 394 M HN 0.454 nan 8.290 nan 0.000 0.430 395 E N 2.523 122.672 120.200 -0.086 0.000 2.145 395 E HA 0.222 4.572 4.350 -0.000 0.000 0.262 395 E C -0.583 175.970 176.600 -0.079 0.000 0.883 395 E CA -0.353 55.999 56.400 -0.079 0.000 0.748 395 E CB 1.026 30.693 29.700 -0.055 0.000 1.140 395 E HN 0.662 nan 8.360 nan 0.000 0.417 396 N N 2.225 120.873 118.700 -0.086 0.000 2.678 396 N HA -0.189 4.551 4.740 -0.000 0.000 0.268 396 N C -0.923 174.533 175.510 -0.089 0.000 1.010 396 N CA 0.093 53.095 53.050 -0.080 0.000 0.784 396 N CB -0.196 38.257 38.487 -0.057 0.000 0.905 396 N HN 0.109 nan 8.380 nan 0.000 0.552 397 V N 1.321 121.169 119.914 -0.109 0.000 2.465 397 V HA 0.342 4.462 4.120 -0.000 0.000 0.279 397 V C 0.779 176.775 176.094 -0.164 0.000 1.045 397 V CA 0.005 62.227 62.300 -0.130 0.000 0.938 397 V CB 1.877 33.622 31.823 -0.130 0.000 0.986 397 V HN 0.204 nan 8.190 nan 0.000 0.467 398 T N 3.661 118.083 114.554 -0.220 0.000 2.893 398 T HA 0.790 5.140 4.350 -0.000 0.000 0.293 398 T C -0.471 173.931 174.700 -0.496 0.000 1.027 398 T CA -0.335 61.561 62.100 -0.340 0.000 0.988 398 T CB 1.801 70.464 68.868 -0.343 0.000 1.043 398 T HN 0.993 nan 8.240 nan 0.000 0.461 399 A N 2.396 124.857 122.820 -0.599 0.000 2.486 399 A HA 0.878 5.198 4.320 -0.000 0.000 0.300 399 A C -1.630 175.541 177.584 -0.688 0.000 1.048 399 A CA -0.677 50.995 52.037 -0.609 0.000 0.696 399 A CB 0.981 19.719 19.000 -0.436 0.000 1.278 399 A HN 0.631 nan 8.150 nan 0.000 0.405 400 F N -0.201 119.643 119.950 -0.176 0.000 2.470 400 F HA 0.568 5.095 4.527 -0.000 0.000 0.329 400 F C -0.075 175.629 175.800 -0.159 0.000 1.072 400 F CA -0.600 57.344 58.000 -0.094 0.000 0.989 400 F CB 1.004 39.998 39.000 -0.010 0.000 1.193 400 F HN 0.645 nan 8.300 nan 0.000 0.481 401 W N 2.398 123.783 121.300 0.142 0.000 2.295 401 W HA 0.214 4.874 4.660 -0.000 0.000 0.335 401 W C 0.194 176.760 176.519 0.079 0.000 1.351 401 W CA 0.384 57.787 57.345 0.097 0.000 1.273 401 W CB 0.202 29.756 29.460 0.157 0.000 1.214 401 W HN 0.248 nan 8.180 nan 0.000 0.563 402 E N 2.126 122.485 120.200 0.266 0.000 2.317 402 E HA 0.156 4.506 4.350 -0.000 0.000 0.270 402 E C -0.883 175.859 176.600 0.237 0.000 0.885 402 E CA -1.091 55.423 56.400 0.189 0.000 0.760 402 E CB 1.777 31.515 29.700 0.065 0.000 1.227 402 E HN 0.397 nan 8.360 nan 0.000 0.434 403 E N -0.164 120.140 120.200 0.173 0.000 2.502 403 E HA 0.181 4.531 4.350 -0.000 0.000 0.261 403 E C 0.976 177.658 176.600 0.137 0.000 0.974 403 E CA 1.506 58.000 56.400 0.156 0.000 0.936 403 E CB 0.225 29.988 29.700 0.104 0.000 0.926 403 E HN 0.830 nan 8.360 nan 0.000 0.459 404 G N 2.698 111.573 108.800 0.124 0.000 2.336 404 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.233 404 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.233 404 G C 0.737 175.665 174.900 0.048 0.000 1.053 404 G CA 0.267 45.412 45.100 0.075 0.000 0.625 404 G HN 0.611 nan 8.290 nan 0.000 0.511 405 F N 2.230 122.138 119.950 -0.070 0.000 2.102 405 F HA 0.142 4.669 4.527 -0.000 0.000 0.298 405 F C 2.666 178.318 175.800 -0.247 0.000 1.105 405 F CA 2.499 60.412 58.000 -0.146 0.000 1.239 405 F CB -0.403 38.490 39.000 -0.178 0.000 0.991 405 F HN 0.268 nan 8.300 nan 0.000 0.474 406 G N -0.105 108.441 108.800 -0.423 0.000 2.513 406 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 406 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 406 G C 1.495 175.797 174.900 -0.997 0.000 1.160 406 G CA 1.250 45.500 45.100 -1.418 0.000 0.767 406 G HN 0.452 nan 8.290 nan 0.000 0.571 407 E N -0.313 119.601 120.200 -0.477 0.000 2.038 407 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 407 E C 2.525 179.013 176.600 -0.186 0.000 1.000 407 E CA 0.632 56.937 56.400 -0.157 0.000 0.803 407 E CB -0.240 29.432 29.700 -0.047 0.000 0.750 407 E HN 0.399 nan 8.360 nan 0.000 0.448 408 L N 0.900 121.978 121.223 -0.242 0.000 1.990 408 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 408 L C 2.510 179.218 176.870 -0.270 0.000 1.072 408 L CA 1.216 55.917 54.840 -0.230 0.000 0.755 408 L CB -0.252 41.667 42.059 -0.234 0.000 0.889 408 L HN 0.243 nan 8.230 nan 0.000 0.432 409 L N -0.563 120.386 121.223 -0.457 0.000 2.079 409 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 409 L C 2.464 179.250 176.870 -0.141 0.000 1.081 409 L CA 1.447 56.071 54.840 -0.359 0.000 0.752 409 L CB -0.407 41.353 42.059 -0.499 0.000 0.896 409 L HN 0.376 nan 8.230 nan 0.000 0.433 410 E N 0.018 120.153 120.200 -0.109 0.000 2.051 410 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 410 E C 2.206 178.773 176.600 -0.054 0.000 0.991 410 E CA 1.245 57.635 56.400 -0.016 0.000 0.799 410 E CB 0.152 29.883 29.700 0.050 0.000 0.748 410 E HN 0.368 nan 8.360 nan 0.000 0.449 411 K N 0.090 120.433 120.400 -0.095 0.000 2.097 411 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 411 K C 1.184 177.709 176.600 -0.125 0.000 1.049 411 K CA 0.536 56.730 56.287 -0.154 0.000 0.933 411 K CB -0.102 32.316 32.500 -0.136 0.000 0.717 411 K HN 0.031 nan 8.250 nan 0.000 0.442 431 S N -0.258 115.501 115.700 0.098 0.000 2.469 431 S HA -0.121 4.349 4.470 -0.000 0.000 0.238 431 S C 1.588 176.117 174.600 -0.118 0.000 0.998 431 S CA 1.111 59.309 58.200 -0.003 0.000 0.957 431 S CB -0.448 62.708 63.200 -0.073 0.000 0.764 431 S HN 0.452 nan 8.310 nan 0.000 0.514 432 H N 1.163 120.210 119.070 -0.039 0.000 2.395 432 H HA 0.107 4.663 4.556 -0.000 0.000 0.299 432 H C 2.012 177.300 175.328 -0.066 0.000 1.070 432 H CA 1.062 57.076 56.048 -0.055 0.000 1.356 432 H CB -0.194 29.522 29.762 -0.076 0.000 1.401 432 H HN 0.362 nan 8.280 nan 0.000 0.524 433 L N -0.192 121.010 121.223 -0.035 0.000 2.093 433 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 433 L C 2.827 179.731 176.870 0.057 0.000 1.085 433 L CA 0.834 55.603 54.840 -0.118 0.000 0.755 433 L CB -0.496 41.186 42.059 -0.628 0.000 0.904 433 L HN 0.241 nan 8.230 nan 0.000 0.435 434 C N -0.614 118.746 119.300 0.100 0.000 2.453 434 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 434 C C 2.668 177.692 174.990 0.056 0.000 1.262 434 C CA -0.060 59.044 59.018 0.143 0.000 1.718 434 C CB -0.747 27.081 27.740 0.148 0.000 2.031 434 C HN 0.380 nan 8.230 nan 0.000 0.480 435 L N 0.741 121.968 121.223 0.006 0.000 1.989 435 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 435 L C 2.477 179.343 176.870 -0.006 0.000 1.071 435 L CA 1.790 56.617 54.840 -0.023 0.000 0.749 435 L CB -1.134 40.882 42.059 -0.072 0.000 0.890 435 L HN 0.183 nan 8.230 nan 0.000 0.431 436 V N -0.763 119.160 119.914 0.015 0.000 3.306 436 V HA 0.177 4.297 4.120 -0.000 0.000 0.264 436 V C 1.273 177.372 176.094 0.008 0.000 1.149 436 V CA 0.873 63.183 62.300 0.018 0.000 1.143 436 V CB -0.464 31.382 31.823 0.037 0.000 0.767 436 V HN 0.742 nan 8.190 nan 0.000 0.476 437 G N 1.490 110.300 108.800 0.016 0.000 2.325 437 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.248 437 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.248 437 G C -0.264 174.674 174.900 0.063 0.000 1.108 437 G CA -0.146 44.930 45.100 -0.040 0.000 0.881 437 G HN 0.464 nan 8.290 nan 0.000 0.494 438 N N 1.459 120.292 118.700 0.221 0.000 2.456 438 N HA 0.463 5.203 4.740 -0.000 0.000 0.288 438 N C -2.521 173.329 175.510 0.567 0.000 1.059 438 N CA -1.195 52.058 53.050 0.338 0.000 0.946 438 N CB 2.302 40.937 38.487 0.245 0.000 1.150 438 N HN 0.207 nan 8.380 nan 0.000 0.479 439 P HA 0.030 nan 4.420 nan 0.000 0.275 439 P C 0.680 178.097 177.300 0.195 0.000 1.227 439 P CA -0.231 63.030 63.100 0.267 0.000 0.781 439 P CB 1.605 33.365 31.700 0.099 0.000 0.906 440 V N 3.549 123.409 119.914 -0.090 0.000 2.878 440 V HA 0.143 4.263 4.120 -0.000 0.000 0.250 440 V C 0.591 176.624 176.094 -0.102 0.000 1.075 440 V CA 1.141 63.326 62.300 -0.190 0.000 1.096 440 V CB -0.275 31.125 31.823 -0.705 0.000 0.724 440 V HN 0.361 nan 8.190 nan 0.000 0.467 441 L N 0.422 121.545 121.223 -0.167 0.000 2.482 441 L HA 0.530 4.870 4.340 -0.000 0.000 0.263 441 L C -0.911 175.862 176.870 -0.161 0.000 0.957 441 L CA -0.438 54.325 54.840 -0.128 0.000 0.836 441 L CB 2.234 44.205 42.059 -0.148 0.000 1.324 441 L HN -0.087 nan 8.230 nan 0.000 0.406 442 K N 2.781 123.123 120.400 -0.095 0.000 2.507 442 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 442 K C -0.640 175.919 176.600 -0.069 0.000 0.943 442 K CA -0.490 55.743 56.287 -0.089 0.000 0.808 442 K CB 0.960 33.444 32.500 -0.027 0.000 1.142 442 K HN 0.620 nan 8.250 nan 0.000 0.426 443 N N 3.209 121.857 118.700 -0.086 0.000 2.725 443 N HA -0.194 4.545 4.740 -0.000 0.000 0.251 443 N C -0.669 174.793 175.510 -0.081 0.000 1.031 443 N CA 0.755 53.762 53.050 -0.071 0.000 0.720 443 N CB -0.961 37.502 38.487 -0.041 0.000 0.930 443 N HN 0.463 nan 8.380 nan 0.000 0.543 444 I N 1.018 121.527 120.570 -0.103 0.000 2.416 444 I HA 0.162 4.332 4.170 -0.000 0.000 0.288 444 I C 0.667 176.686 176.117 -0.163 0.000 1.051 444 I CA 0.036 61.264 61.300 -0.120 0.000 1.375 444 I CB 0.618 38.550 38.000 -0.113 0.000 1.407 444 I HN 0.058 nan 8.210 nan 0.000 0.516 445 N N 7.573 126.134 118.700 -0.232 0.000 2.296 445 N HA 0.726 5.466 4.740 -0.000 0.000 0.294 445 N C -1.004 174.122 175.510 -0.640 0.000 1.033 445 N CA -0.460 52.398 53.050 -0.320 0.000 0.839 445 N CB 2.973 41.312 38.487 -0.248 0.000 1.395 445 N HN 0.371 nan 8.380 nan 0.000 0.479 446 L N -0.176 120.717 121.223 -0.549 0.000 2.622 446 L HA 0.660 5.000 4.340 -0.000 0.000 0.258 446 L C -1.001 175.723 176.870 -0.242 0.000 0.996 446 L CA -0.875 53.532 54.840 -0.722 0.000 0.858 446 L CB 1.868 43.630 42.059 -0.494 0.000 1.449 446 L HN 0.472 nan 8.230 nan 0.000 0.411 447 N N 1.134 119.819 118.700 -0.024 0.000 2.629 447 N HA 0.676 5.416 4.740 -0.000 0.000 0.277 447 N C -1.897 173.694 175.510 0.135 0.000 1.188 447 N CA -0.407 52.681 53.050 0.063 0.000 0.835 447 N CB 1.047 39.575 38.487 0.067 0.000 1.420 447 N HN 0.688 nan 8.380 nan 0.000 0.542 448 I N 2.030 122.658 120.570 0.097 0.000 2.406 448 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 448 I C 0.419 176.581 176.117 0.076 0.000 0.999 448 I CA -0.585 60.776 61.300 0.102 0.000 1.124 448 I CB 1.403 39.463 38.000 0.100 0.000 1.289 448 I HN 0.545 nan 8.210 nan 0.000 0.441 449 E N 4.016 124.258 120.200 0.070 0.000 2.349 449 E HA 0.197 4.547 4.350 -0.000 0.000 0.262 449 E C -0.099 176.535 176.600 0.056 0.000 1.088 449 E CA -0.881 55.553 56.400 0.056 0.000 0.899 449 E CB 1.424 31.152 29.700 0.047 0.000 1.044 449 E HN 0.320 nan 8.360 nan 0.000 0.420 450 K N 0.382 120.813 120.400 0.051 0.000 2.530 450 K HA -0.099 4.221 4.320 -0.000 0.000 0.280 450 K C 0.758 177.388 176.600 0.049 0.000 1.004 450 K CA 1.241 57.559 56.287 0.053 0.000 1.071 450 K CB -0.116 32.411 32.500 0.045 0.000 0.876 450 K HN 0.773 nan 8.250 nan 0.000 0.487 451 G N 2.635 111.469 108.800 0.056 0.000 2.179 451 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 451 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 451 G C -0.225 174.700 174.900 0.042 0.000 0.977 451 G CA 0.397 45.523 45.100 0.045 0.000 0.641 451 G HN 0.684 nan 8.290 nan 0.000 0.533 452 E N -0.329 119.904 120.200 0.055 0.000 2.319 452 E HA 0.582 4.932 4.350 -0.000 0.000 0.268 452 E C 0.273 176.917 176.600 0.073 0.000 1.050 452 E CA -0.592 55.843 56.400 0.059 0.000 0.878 452 E CB 1.199 30.939 29.700 0.067 0.000 1.066 452 E HN 0.379 nan 8.360 nan 0.000 0.406 453 M N 3.575 123.222 119.600 0.078 0.000 2.268 453 M HA 0.303 4.782 4.480 -0.000 0.000 0.344 453 M C -1.509 174.869 176.300 0.128 0.000 1.106 453 M CA -0.532 54.830 55.300 0.103 0.000 1.010 453 M CB 0.845 33.505 32.600 0.100 0.000 1.649 453 M HN 0.357 nan 8.290 nan 0.000 0.443 454 L N 4.994 126.304 121.223 0.145 0.000 2.272 454 L HA 0.709 5.049 4.340 -0.000 0.000 0.289 454 L C -0.807 176.175 176.870 0.187 0.000 1.032 454 L CA -0.351 54.591 54.840 0.169 0.000 0.810 454 L CB 1.325 43.485 42.059 0.168 0.000 1.205 454 L HN 0.971 nan 8.230 nan 0.000 0.422 455 A N 6.926 129.870 122.820 0.206 0.000 2.289 455 A HA 0.595 4.915 4.320 -0.000 0.000 0.298 455 A C -0.444 177.269 177.584 0.214 0.000 1.208 455 A CA -0.442 51.729 52.037 0.224 0.000 0.845 455 A CB 0.290 19.437 19.000 0.246 0.000 1.125 455 A HN 0.737 nan 8.150 nan 0.000 0.517 456 I N 2.452 123.142 120.570 0.200 0.000 2.362 456 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 456 I C 0.529 176.753 176.117 0.178 0.000 0.994 456 I CA -0.055 61.355 61.300 0.183 0.000 1.158 456 I CB 1.959 40.054 38.000 0.158 0.000 1.315 456 I HN 0.709 nan 8.210 nan 0.000 0.451 457 T N 3.477 118.136 114.554 0.175 0.000 2.724 457 T HA 0.952 5.302 4.350 -0.000 0.000 0.274 457 T C -0.317 174.470 174.700 0.145 0.000 0.984 457 T CA -0.091 62.106 62.100 0.163 0.000 1.024 457 T CB 1.983 70.958 68.868 0.178 0.000 1.320 457 T HN 0.915 nan 8.240 nan 0.000 0.555 458 G N 0.768 109.652 108.800 0.139 0.000 2.351 458 G HA2 0.388 4.348 3.960 -0.000 0.000 0.279 458 G HA3 0.388 4.348 3.960 -0.000 0.000 0.279 458 G C -0.470 174.504 174.900 0.124 0.000 1.297 458 G CA 0.113 45.284 45.100 0.118 0.000 0.886 458 G HN 1.284 nan 8.290 nan 0.000 0.493 459 S N -1.053 114.732 115.700 0.141 0.000 2.634 459 S HA 0.644 5.114 4.470 -0.000 0.000 0.261 459 S C 0.862 175.555 174.600 0.156 0.000 1.271 459 S CA 0.719 59.010 58.200 0.150 0.000 0.985 459 S CB 1.139 64.481 63.200 0.237 0.000 0.968 459 S HN 2.090 nan 8.310 nan 0.000 0.568 460 T N -2.141 112.494 114.554 0.135 0.000 2.918 460 T HA 0.475 4.825 4.350 -0.000 0.000 0.302 460 T C 1.309 176.090 174.700 0.135 0.000 1.045 460 T CA 0.201 62.372 62.100 0.119 0.000 1.114 460 T CB -0.114 68.809 68.868 0.091 0.000 0.965 460 T HN 2.188 nan 8.240 nan 0.000 0.540 461 G N 2.185 111.065 108.800 0.132 0.000 2.258 461 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.274 461 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.274 461 G C 0.747 175.745 174.900 0.164 0.000 1.021 461 G CA 0.721 45.912 45.100 0.153 0.000 0.798 461 G HN 1.679 nan 8.290 nan 0.000 0.507 462 S N -1.130 114.663 115.700 0.155 0.000 2.631 462 S HA 0.431 4.901 4.470 -0.000 0.000 0.217 462 S C 1.880 176.560 174.600 0.132 0.000 0.958 462 S CA 0.834 59.126 58.200 0.152 0.000 0.920 462 S CB 0.422 63.732 63.200 0.184 0.000 0.776 462 S HN 2.242 nan 8.310 nan 0.000 0.517 463 G N 1.427 110.305 108.800 0.130 0.000 2.134 463 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.209 463 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.209 463 G C 0.658 175.610 174.900 0.086 0.000 0.993 463 G CA 0.248 45.407 45.100 0.099 0.000 0.669 463 G HN 0.495 nan 8.290 nan 0.000 0.519 464 K N -0.352 120.110 120.400 0.103 0.000 2.025 464 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 464 K C 2.600 179.261 176.600 0.102 0.000 1.049 464 K CA 1.813 58.163 56.287 0.105 0.000 0.933 464 K CB -0.299 32.273 32.500 0.120 0.000 0.714 464 K HN 0.316 nan 8.250 nan 0.000 0.438 465 T N 0.855 115.473 114.554 0.107 0.000 2.746 465 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 465 T C 2.079 176.825 174.700 0.078 0.000 1.039 465 T CA 1.450 63.615 62.100 0.108 0.000 1.142 465 T CB -0.202 68.724 68.868 0.098 0.000 0.866 465 T HN 0.125 nan 8.240 nan 0.000 0.444 466 S N 1.210 116.965 115.700 0.091 0.000 2.370 466 S HA -0.070 4.400 4.470 -0.000 0.000 0.226 466 S C 1.913 176.533 174.600 0.034 0.000 1.033 466 S CA 0.696 58.982 58.200 0.144 0.000 1.011 466 S CB -0.505 62.769 63.200 0.123 0.000 0.852 466 S HN 0.232 nan 8.310 nan 0.000 0.457 467 L N 1.486 122.717 121.223 0.013 0.000 2.012 467 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 467 L C 1.881 178.735 176.870 -0.027 0.000 1.073 467 L CA 1.614 56.443 54.840 -0.018 0.000 0.748 467 L CB -0.853 41.208 42.059 0.004 0.000 0.891 467 L HN 0.195 nan 8.230 nan 0.000 0.431 468 L N -1.260 119.962 121.223 -0.002 0.000 2.042 468 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 468 L C 2.476 179.264 176.870 -0.135 0.000 1.076 468 L CA 1.658 56.472 54.840 -0.042 0.000 0.749 468 L CB -1.113 40.961 42.059 0.025 0.000 0.893 468 L HN 0.276 nan 8.230 nan 0.000 0.432 469 M N -1.598 117.939 119.600 -0.105 0.000 2.202 469 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 469 M C 2.285 178.530 176.300 -0.091 0.000 1.063 469 M CA 1.356 56.598 55.300 -0.097 0.000 1.097 469 M CB -1.205 31.457 32.600 0.104 0.000 1.382 469 M HN 0.191 nan 8.290 nan 0.000 0.413 470 L N 0.332 121.498 121.223 -0.095 0.000 2.046 470 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 470 L C 2.237 179.055 176.870 -0.087 0.000 1.077 470 L CA 1.649 56.420 54.840 -0.114 0.000 0.747 470 L CB -0.692 41.293 42.059 -0.122 0.000 0.896 470 L HN 0.215 nan 8.230 nan 0.000 0.432 471 I N -1.367 119.149 120.570 -0.090 0.000 2.252 471 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 471 I C 2.031 178.099 176.117 -0.081 0.000 1.102 471 I CA 0.932 62.180 61.300 -0.087 0.000 1.385 471 I CB -0.282 37.641 38.000 -0.129 0.000 1.064 471 I HN 0.149 nan 8.210 nan 0.000 0.414 472 L N 0.973 122.120 121.223 -0.126 0.000 2.633 472 L HA 0.000 4.340 4.340 -0.000 0.000 0.235 472 L C 1.535 178.365 176.870 -0.066 0.000 1.163 472 L CA 0.638 55.407 54.840 -0.118 0.000 0.859 472 L CB -0.991 40.931 42.059 -0.227 0.000 0.973 472 L HN 0.567 nan 8.230 nan 0.000 0.451 473 G N 0.078 108.845 108.800 -0.055 0.000 2.179 473 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.257 473 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.257 473 G C 0.766 175.633 174.900 -0.055 0.000 1.010 473 G CA 0.409 45.481 45.100 -0.047 0.000 0.736 473 G HN 0.435 nan 8.290 nan 0.000 0.513 474 E N -1.496 118.667 120.200 -0.062 0.000 2.447 474 E HA 0.203 4.553 4.350 -0.000 0.000 0.195 474 E C 0.891 177.471 176.600 -0.033 0.000 1.028 474 E CA 0.303 56.686 56.400 -0.028 0.000 0.876 474 E CB 0.489 30.182 29.700 -0.012 0.000 0.885 474 E HN 0.601 nan 8.360 nan 0.000 0.500 475 L N 1.902 123.051 121.223 -0.124 0.000 2.408 475 L HA 0.239 4.579 4.340 -0.000 0.000 0.268 475 L C -0.928 175.797 176.870 -0.241 0.000 0.986 475 L CA -0.664 53.990 54.840 -0.310 0.000 0.820 475 L CB 1.691 43.391 42.059 -0.598 0.000 1.303 475 L HN -0.220 nan 8.230 nan 0.000 0.411 476 E N 4.015 124.076 120.200 -0.231 0.000 2.249 476 E HA 0.560 4.910 4.350 -0.000 0.000 0.280 476 E C -0.605 175.892 176.600 -0.172 0.000 1.016 476 E CA -0.709 55.600 56.400 -0.152 0.000 0.830 476 E CB 1.480 31.121 29.700 -0.098 0.000 1.081 476 E HN 0.739 nan 8.360 nan 0.000 0.395 477 A N 2.501 125.237 122.820 -0.141 0.000 2.440 477 A HA 0.242 4.562 4.320 -0.000 0.000 0.251 477 A C 0.931 178.448 177.584 -0.111 0.000 1.089 477 A CA -0.333 51.612 52.037 -0.153 0.000 0.779 477 A CB 0.527 19.452 19.000 -0.125 0.000 1.022 477 A HN 0.654 nan 8.150 nan 0.000 0.492 478 S N 0.909 116.524 115.700 -0.142 0.000 2.427 478 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 478 S C 0.661 175.251 174.600 -0.016 0.000 1.047 478 S CA 0.703 58.890 58.200 -0.022 0.000 0.953 478 S CB -0.006 63.262 63.200 0.114 0.000 0.824 478 S HN 0.831 nan 8.310 nan 0.000 0.502 479 E N -0.647 119.502 120.200 -0.084 0.000 2.263 479 E HA 0.597 4.947 4.350 -0.000 0.000 0.264 479 E C -0.091 176.461 176.600 -0.080 0.000 0.923 479 E CA -0.429 55.937 56.400 -0.056 0.000 0.802 479 E CB 1.910 31.583 29.700 -0.046 0.000 1.228 479 E HN 0.329 nan 8.360 nan 0.000 0.417 480 G N 0.574 109.339 108.800 -0.058 0.000 2.712 480 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.683 480 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.683 480 G C -0.960 173.905 174.900 -0.057 0.000 1.320 480 G CA -0.883 44.180 45.100 -0.063 0.000 0.847 480 G HN 0.400 nan 8.290 nan 0.000 0.553 481 I N 1.014 121.551 120.570 -0.054 0.000 2.433 481 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 481 I C 0.243 176.332 176.117 -0.048 0.000 1.001 481 I CA -0.936 60.336 61.300 -0.046 0.000 1.119 481 I CB 1.858 39.836 38.000 -0.037 0.000 1.289 481 I HN 0.617 nan 8.210 nan 0.000 0.438 482 I N 6.541 127.087 120.570 -0.040 0.000 2.362 482 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 482 I C -0.994 175.120 176.117 -0.004 0.000 0.994 482 I CA -0.490 60.796 61.300 -0.023 0.000 1.158 482 I CB 1.141 39.129 38.000 -0.021 0.000 1.315 482 I HN 0.651 nan 8.210 nan 0.000 0.451 483 K N 7.026 127.432 120.400 0.009 0.000 2.307 483 K HA 0.500 4.820 4.320 -0.000 0.000 0.263 483 K C -1.245 175.402 176.600 0.078 0.000 0.973 483 K CA -0.527 55.766 56.287 0.010 0.000 0.846 483 K CB 1.498 33.997 32.500 -0.002 0.000 1.100 483 K HN 0.722 nan 8.250 nan 0.000 0.438 484 H N -0.893 118.162 119.070 -0.024 0.000 3.121 484 H HA 0.379 4.935 4.556 -0.000 0.000 0.337 484 H C -1.777 173.540 175.328 -0.020 0.000 1.198 484 H CA -0.756 55.281 56.048 -0.018 0.000 1.274 484 H CB 1.152 30.903 29.762 -0.018 0.000 1.954 484 H HN 0.446 nan 8.280 nan 0.000 0.531 485 S N 2.479 117.992 115.700 -0.313 0.000 2.542 485 S HA 0.930 5.400 4.470 -0.000 0.000 0.293 485 S C 0.277 174.821 174.600 -0.092 0.000 1.089 485 S CA -0.441 57.554 58.200 -0.342 0.000 0.961 485 S CB 1.675 64.786 63.200 -0.148 0.000 1.062 485 S HN 1.737 nan 8.310 nan 0.000 0.483 486 G N 1.536 110.293 108.800 -0.073 0.000 2.353 486 G HA2 0.068 4.028 3.960 -0.000 0.000 0.615 486 G HA3 0.068 4.028 3.960 -0.000 0.000 0.615 486 G C -1.450 173.511 174.900 0.102 0.000 1.280 486 G CA -1.293 43.835 45.100 0.046 0.000 1.000 486 G HN 0.792 nan 8.290 nan 0.000 0.516 487 R N -1.018 119.507 120.500 0.042 0.000 2.490 487 R HA 0.542 4.882 4.340 -0.000 0.000 0.280 487 R C 0.293 176.576 176.300 -0.028 0.000 1.077 487 R CA -0.104 56.001 56.100 0.009 0.000 1.065 487 R CB 1.629 31.910 30.300 -0.031 0.000 1.003 487 R HN 1.081 nan 8.270 nan 0.000 0.470 488 V N 0.662 120.553 119.914 -0.039 0.000 2.680 488 V HA 0.537 4.656 4.120 -0.000 0.000 0.309 488 V C -0.795 175.239 176.094 -0.099 0.000 1.052 488 V CA -0.405 61.822 62.300 -0.121 0.000 0.908 488 V CB 2.093 33.838 31.823 -0.130 0.000 1.001 488 V HN 0.747 nan 8.190 nan 0.000 0.431 489 S N 6.034 121.626 115.700 -0.179 0.000 2.478 489 S HA 0.684 5.154 4.470 -0.000 0.000 0.312 489 S C -1.210 173.485 174.600 0.158 0.000 1.094 489 S CA -0.508 57.678 58.200 -0.024 0.000 1.081 489 S CB 0.910 64.037 63.200 -0.121 0.000 1.007 489 S HN 0.977 nan 8.310 nan 0.000 0.475 490 F N 5.638 125.635 119.950 0.077 0.000 2.444 490 F HA 0.643 5.170 4.527 -0.000 0.000 0.342 490 F C -0.471 175.431 175.800 0.170 0.000 1.121 490 F CA -1.343 56.723 58.000 0.109 0.000 0.997 490 F CB 1.027 40.088 39.000 0.102 0.000 1.130 490 F HN 0.641 nan 8.300 nan 0.000 0.454 491 C N 7.471 126.599 119.300 -0.286 0.000 2.264 491 C HA 0.705 5.165 4.460 -0.000 0.000 0.322 491 C C -0.068 174.486 174.990 -0.726 0.000 1.210 491 C CA -0.332 58.452 59.018 -0.390 0.000 1.539 491 C CB -1.290 26.360 27.740 -0.148 0.000 2.167 491 C HN 0.939 nan 8.230 nan 0.000 0.463 492 S N 4.344 119.541 115.700 -0.839 0.000 2.603 492 S HA 0.146 4.616 4.470 -0.000 0.000 0.268 492 S C 0.974 175.497 174.600 -0.128 0.000 1.317 492 S CA -0.288 57.574 58.200 -0.563 0.000 1.012 492 S CB 1.105 64.224 63.200 -0.135 0.000 0.926 492 S HN 0.931 nan 8.310 nan 0.000 0.539 493 Q N 0.380 120.200 119.800 0.032 0.000 2.124 493 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 493 Q C 0.045 176.133 176.000 0.146 0.000 0.977 493 Q CA 0.725 56.576 55.803 0.080 0.000 0.850 493 Q CB -0.088 28.718 28.738 0.114 0.000 0.901 493 Q HN 0.737 nan 8.270 nan 0.000 0.429 494 F N 1.986 121.984 119.950 0.080 0.000 2.502 494 F HA 0.117 4.644 4.527 -0.000 0.000 0.371 494 F C -0.605 175.275 175.800 0.134 0.000 1.083 494 F CA -0.144 57.927 58.000 0.118 0.000 1.174 494 F CB 0.780 39.865 39.000 0.141 0.000 1.096 494 F HN -0.190 nan 8.300 nan 0.000 0.545 495 S N 8.337 123.673 115.700 -0.607 0.000 2.681 495 S HA 0.110 4.580 4.470 -0.000 0.000 0.313 495 S C -0.490 173.681 174.600 -0.715 0.000 1.137 495 S CA -0.617 57.263 58.200 -0.533 0.000 1.045 495 S CB -0.399 62.576 63.200 -0.374 0.000 1.208 495 S HN 0.641 nan 8.310 nan 0.000 0.523 496 W N 3.767 124.767 121.300 -0.499 0.000 2.316 496 W HA 0.628 5.287 4.660 -0.000 0.000 0.321 496 W C -1.153 175.276 176.519 -0.150 0.000 1.203 496 W CA -1.094 56.086 57.345 -0.275 0.000 1.214 496 W CB 0.071 29.599 29.460 0.114 0.000 1.169 496 W HN 0.179 nan 8.180 nan 0.000 0.561 497 I N 5.429 126.040 120.570 0.069 0.000 2.478 497 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 497 I C -0.227 175.947 176.117 0.095 0.000 1.042 497 I CA -1.210 60.074 61.300 -0.027 0.000 1.067 497 I CB 1.907 39.856 38.000 -0.086 0.000 1.233 497 I HN 0.342 nan 8.210 nan 0.000 0.431 498 M N 7.235 126.878 119.600 0.073 0.000 2.444 498 M HA 0.487 4.967 4.480 -0.000 0.000 0.319 498 M C -2.324 173.967 176.300 -0.015 0.000 1.183 498 M CA -3.044 52.282 55.300 0.044 0.000 1.032 498 M CB 0.346 32.933 32.600 -0.021 0.000 1.569 498 M HN 0.096 nan 8.290 nan 0.000 0.468 499 P HA 0.416 nan 4.420 nan 0.000 0.265 499 P C -0.120 177.159 177.300 -0.035 0.000 1.193 499 P CA 0.375 63.459 63.100 -0.026 0.000 0.765 499 P CB 0.337 32.025 31.700 -0.020 0.000 0.823 500 G N 1.039 109.818 108.800 -0.035 0.000 2.351 500 G HA2 0.251 4.211 3.960 -0.000 0.000 0.353 500 G HA3 0.251 4.211 3.960 -0.000 0.000 0.353 500 G C -0.562 174.316 174.900 -0.037 0.000 1.358 500 G CA -0.345 44.735 45.100 -0.034 0.000 0.995 500 G HN 0.651 nan 8.290 nan 0.000 0.611 501 T N -1.166 113.367 114.554 -0.034 0.000 2.766 501 T HA 0.514 4.864 4.350 -0.000 0.000 0.295 501 T C 1.929 176.618 174.700 -0.017 0.000 1.024 501 T CA 0.195 62.277 62.100 -0.029 0.000 1.018 501 T CB 0.874 69.723 68.868 -0.031 0.000 1.002 501 T HN 0.637 nan 8.240 nan 0.000 0.532 502 I N 0.615 121.189 120.570 0.006 0.000 2.163 502 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 502 I C 2.850 178.999 176.117 0.054 0.000 1.085 502 I CA 1.854 63.174 61.300 0.033 0.000 1.347 502 I CB -0.420 37.634 38.000 0.089 0.000 1.044 502 I HN 0.827 nan 8.210 nan 0.000 0.408 503 K N 1.290 121.725 120.400 0.059 0.000 2.032 503 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 503 K C 1.950 178.525 176.600 -0.042 0.000 1.048 503 K CA 1.866 58.168 56.287 0.026 0.000 0.927 503 K CB -0.115 32.303 32.500 -0.136 0.000 0.712 503 K HN 0.316 nan 8.250 nan 0.000 0.441 504 E N 0.319 120.490 120.200 -0.047 0.000 2.118 504 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 504 E C 1.963 178.594 176.600 0.051 0.000 0.992 504 E CA 1.056 57.451 56.400 -0.009 0.000 0.804 504 E CB -0.057 29.639 29.700 -0.007 0.000 0.741 504 E HN 0.372 nan 8.360 nan 0.000 0.458 505 N N 0.415 119.124 118.700 0.015 0.000 2.244 505 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 505 N C 1.810 177.328 175.510 0.013 0.000 1.016 505 N CA 0.892 53.936 53.050 -0.009 0.000 0.866 505 N CB 0.079 38.517 38.487 -0.081 0.000 0.980 505 N HN 0.206 nan 8.380 nan 0.000 0.430 506 I N 0.104 120.690 120.570 0.028 0.000 2.480 506 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 506 I C 1.592 177.715 176.117 0.011 0.000 1.124 506 I CA 0.691 62.008 61.300 0.028 0.000 1.444 506 I CB 0.134 38.191 38.000 0.095 0.000 1.098 506 I HN -0.044 nan 8.210 nan 0.000 0.428 507 I N 0.159 120.716 120.570 -0.023 0.000 3.793 507 I HA -0.053 4.117 4.170 -0.000 0.000 0.315 507 I C 0.470 176.679 176.117 0.152 0.000 1.275 507 I CA -0.206 61.053 61.300 -0.069 0.000 1.214 507 I CB 0.106 38.033 38.000 -0.121 0.000 1.018 507 I HN 0.020 nan 8.210 nan 0.000 0.439 508 F N 2.665 122.660 119.950 0.075 0.000 2.433 508 F HA 0.167 4.694 4.527 -0.000 0.000 0.398 508 F C 1.328 177.220 175.800 0.154 0.000 1.002 508 F CA 0.247 58.317 58.000 0.117 0.000 1.053 508 F CB -0.661 38.438 39.000 0.165 0.000 0.928 508 F HN 0.253 nan 8.300 nan 0.000 0.529 509 G N 3.762 112.473 108.800 -0.148 0.000 2.143 509 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.248 509 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.248 509 G C -0.411 174.402 174.900 -0.145 0.000 0.991 509 G CA 0.074 44.976 45.100 -0.329 0.000 0.689 509 G HN 0.932 nan 8.290 nan 0.000 0.522 510 V N 0.471 120.392 119.914 0.012 0.000 2.960 510 V HA 0.782 4.902 4.120 -0.000 0.000 0.315 510 V C 0.912 177.113 176.094 0.177 0.000 1.087 510 V CA -0.282 62.084 62.300 0.109 0.000 0.982 510 V CB 1.979 33.940 31.823 0.231 0.000 1.039 510 V HN 1.006 nan 8.190 nan 0.000 0.437 511 S N 1.953 117.744 115.700 0.151 0.000 2.531 511 S HA 0.322 4.792 4.470 -0.000 0.000 0.279 511 S C -0.662 174.087 174.600 0.249 0.000 1.305 511 S CA -0.168 58.124 58.200 0.153 0.000 1.058 511 S CB 0.028 63.276 63.200 0.080 0.000 0.899 511 S HN 0.637 nan 8.310 nan 0.000 0.493 512 Y N 2.337 122.703 120.300 0.110 0.000 2.425 512 Y HA 0.343 4.893 4.550 -0.000 0.000 0.331 512 Y C 0.028 176.010 175.900 0.136 0.000 1.157 512 Y CA 0.102 58.271 58.100 0.116 0.000 1.372 512 Y CB 0.631 39.089 38.460 -0.003 0.000 1.253 512 Y HN 0.821 nan 8.280 nan 0.000 0.536 513 D N 5.098 125.147 120.400 -0.585 0.000 2.479 513 D HA 0.081 4.721 4.640 -0.000 0.000 0.246 513 D C 0.420 176.422 176.300 -0.497 0.000 1.336 513 D CA -0.298 53.467 54.000 -0.392 0.000 0.967 513 D CB 1.330 42.065 40.800 -0.108 0.000 1.275 513 D HN 0.785 nan 8.370 nan 0.000 0.577 514 E N 3.096 123.030 120.200 -0.443 0.000 2.038 514 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 514 E C 1.086 177.804 176.600 0.197 0.000 1.000 514 E CA 1.591 57.920 56.400 -0.118 0.000 0.803 514 E CB -0.113 29.653 29.700 0.110 0.000 0.750 514 E HN 0.665 nan 8.360 nan 0.000 0.448 515 Y N -0.447 119.850 120.300 -0.004 0.000 2.242 515 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 515 Y C 2.702 178.623 175.900 0.036 0.000 1.137 515 Y CA 0.837 58.950 58.100 0.022 0.000 1.181 515 Y CB -0.108 38.355 38.460 0.005 0.000 0.989 515 Y HN 0.067 nan 8.280 nan 0.000 0.527 516 R N -0.009 120.605 120.500 0.190 0.000 2.075 516 R HA -0.222 4.118 4.340 -0.000 0.000 0.232 516 R C 2.245 178.703 176.300 0.263 0.000 1.126 516 R CA 1.508 57.700 56.100 0.153 0.000 0.963 516 R CB -0.632 29.702 30.300 0.057 0.000 0.858 516 R HN 0.362 nan 8.270 nan 0.000 0.435 517 Y N 1.463 121.895 120.300 0.221 0.000 2.114 517 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 517 Y C 1.858 177.827 175.900 0.114 0.000 1.143 517 Y CA 1.880 60.087 58.100 0.178 0.000 1.135 517 Y CB -0.070 38.409 38.460 0.032 0.000 0.980 517 Y HN -0.052 nan 8.280 nan 0.000 0.499 518 K N -0.480 119.956 120.400 0.060 0.000 2.063 518 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 518 K C 2.523 179.068 176.600 -0.090 0.000 1.048 518 K CA 1.642 57.899 56.287 -0.050 0.000 0.928 518 K CB -0.422 32.122 32.500 0.072 0.000 0.713 518 K HN 0.360 nan 8.250 nan 0.000 0.442 519 S N 0.368 116.053 115.700 -0.026 0.000 2.428 519 S HA -0.066 4.404 4.470 -0.000 0.000 0.230 519 S C 1.959 176.525 174.600 -0.057 0.000 1.014 519 S CA 0.750 58.928 58.200 -0.037 0.000 0.957 519 S CB -0.007 63.189 63.200 -0.008 0.000 0.784 519 S HN 0.061 nan 8.310 nan 0.000 0.499 520 V N 1.279 121.161 119.914 -0.053 0.000 2.407 520 V HA -0.040 4.080 4.120 -0.000 0.000 0.245 520 V C 2.548 178.571 176.094 -0.118 0.000 1.041 520 V CA 1.437 63.708 62.300 -0.049 0.000 1.040 520 V CB -0.510 31.347 31.823 0.056 0.000 0.671 520 V HN 0.425 nan 8.190 nan 0.000 0.455 521 V N 0.157 119.927 119.914 -0.240 0.000 2.332 521 V HA -0.315 3.804 4.120 -0.000 0.000 0.248 521 V C 2.425 178.431 176.094 -0.147 0.000 1.055 521 V CA 2.488 64.634 62.300 -0.256 0.000 1.038 521 V CB -0.606 30.955 31.823 -0.436 0.000 0.651 521 V HN 0.558 nan 8.190 nan 0.000 0.450 522 K N 0.104 120.428 120.400 -0.126 0.000 2.025 522 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 522 K C 2.155 178.716 176.600 -0.065 0.000 1.049 522 K CA 1.497 57.733 56.287 -0.084 0.000 0.933 522 K CB -0.326 32.130 32.500 -0.074 0.000 0.714 522 K HN 0.417 nan 8.250 nan 0.000 0.438 523 A N 0.253 123.035 122.820 -0.064 0.000 2.015 523 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 523 A C 1.990 179.554 177.584 -0.032 0.000 1.163 523 A CA 1.281 53.286 52.037 -0.052 0.000 0.646 523 A CB -0.538 18.427 19.000 -0.059 0.000 0.806 523 A HN 0.530 nan 8.150 nan 0.000 0.448 524 C N -0.391 118.890 119.300 -0.033 0.000 2.613 524 C HA 0.176 4.636 4.460 -0.000 0.000 0.273 524 C C 0.487 175.474 174.990 -0.004 0.000 1.304 524 C CA 0.022 59.038 59.018 -0.004 0.000 1.702 524 C CB -1.074 26.654 27.740 -0.021 0.000 1.792 524 C HN 0.676 nan 8.230 nan 0.000 0.588 525 Q N -0.861 118.926 119.800 -0.022 0.000 2.494 525 Q HA -0.192 4.148 4.340 -0.000 0.000 0.272 525 Q C 0.615 176.594 176.000 -0.035 0.000 1.145 525 Q CA 0.669 56.461 55.803 -0.019 0.000 0.943 525 Q CB -2.005 26.739 28.738 0.010 0.000 1.338 525 Q HN 0.644 nan 8.270 nan 0.000 0.492 526 L N -0.785 120.405 121.223 -0.055 0.000 2.477 526 L HA -0.042 4.298 4.340 -0.000 0.000 0.220 526 L C 2.176 178.995 176.870 -0.084 0.000 1.106 526 L CA 0.554 55.354 54.840 -0.066 0.000 0.851 526 L CB 0.040 42.056 42.059 -0.072 0.000 0.994 526 L HN 0.146 nan 8.230 nan 0.000 0.462 527 Q N 0.567 120.318 119.800 -0.082 0.000 2.124 527 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 527 Q C 2.013 177.951 176.000 -0.104 0.000 0.977 527 Q CA 1.776 57.529 55.803 -0.083 0.000 0.850 527 Q CB -0.004 28.693 28.738 -0.068 0.000 0.901 527 Q HN 0.382 nan 8.270 nan 0.000 0.429 528 Q N 0.035 119.778 119.800 -0.096 0.000 2.170 528 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 528 Q C 1.473 177.366 176.000 -0.178 0.000 0.976 528 Q CA 1.603 57.341 55.803 -0.108 0.000 0.858 528 Q CB 0.022 28.717 28.738 -0.072 0.000 0.907 528 Q HN 0.460 nan 8.270 nan 0.000 0.433 529 D N 0.076 120.358 120.400 -0.198 0.000 2.144 529 D HA -0.061 4.579 4.640 -0.000 0.000 0.207 529 D C 1.942 177.855 176.300 -0.645 0.000 0.970 529 D CA 1.121 54.921 54.000 -0.334 0.000 0.853 529 D CB -0.160 40.536 40.800 -0.173 0.000 1.007 529 D HN 0.391 nan 8.370 nan 0.000 0.469 530 I N -0.349 119.994 120.570 -0.378 0.000 2.454 530 I HA -0.155 4.015 4.170 -0.000 0.000 0.254 530 I C 2.199 178.122 176.117 -0.323 0.000 1.156 530 I CA 1.270 62.381 61.300 -0.314 0.000 1.433 530 I CB -0.631 37.351 38.000 -0.030 0.000 1.082 530 I HN -0.172 nan 8.210 nan 0.000 0.432 531 T N 0.981 115.370 114.554 -0.275 0.000 3.072 531 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 531 T C 1.621 176.193 174.700 -0.213 0.000 1.127 531 T CA 1.179 63.170 62.100 -0.181 0.000 1.107 531 T CB -0.249 68.547 68.868 -0.121 0.000 0.910 531 T HN 0.488 nan 8.240 nan 0.000 0.513 532 K N -0.215 119.934 120.400 -0.418 0.000 2.418 532 K HA 0.160 4.479 4.320 -0.000 0.000 0.195 532 K C -0.074 176.478 176.600 -0.081 0.000 1.035 532 K CA 0.335 56.433 56.287 -0.315 0.000 1.003 532 K CB 0.195 32.437 32.500 -0.429 0.000 0.793 532 K HN 0.418 nan 8.250 nan 0.000 0.494 533 F N -0.603 119.344 119.950 -0.005 0.000 2.450 533 F HA 0.291 4.818 4.527 -0.000 0.000 0.332 533 F C 1.377 177.176 175.800 -0.002 0.000 1.093 533 F CA -1.256 56.741 58.000 -0.005 0.000 1.003 533 F CB 1.414 40.410 39.000 -0.006 0.000 1.151 533 F HN -0.147 nan 8.300 nan 0.000 0.474 534 A N 1.311 124.249 122.820 0.197 0.000 1.908 534 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 534 A C 1.584 179.221 177.584 0.089 0.000 1.181 534 A CA 1.586 53.684 52.037 0.102 0.000 0.627 534 A CB -0.299 18.739 19.000 0.065 0.000 0.818 534 A HN 0.698 nan 8.150 nan 0.000 0.445 535 E N -0.337 119.925 120.200 0.104 0.000 2.465 535 E HA 0.146 4.496 4.350 -0.000 0.000 0.195 535 E C 0.612 177.278 176.600 0.109 0.000 1.028 535 E CA 0.150 56.596 56.400 0.078 0.000 0.899 535 E CB -0.205 29.521 29.700 0.042 0.000 1.032 535 E HN 0.725 nan 8.360 nan 0.000 0.468 536 Q N 0.292 120.191 119.800 0.165 0.000 2.267 536 Q HA -0.329 4.011 4.340 -0.000 0.000 0.429 536 Q C 0.894 177.010 176.000 0.194 0.000 0.637 536 Q CA 2.095 57.997 55.803 0.165 0.000 0.942 536 Q CB -1.177 27.611 28.738 0.084 0.000 2.719 536 Q HN 0.162 nan 8.270 nan 0.000 0.927 537 D N 0.312 120.794 120.400 0.138 0.000 2.218 537 D HA -0.052 4.588 4.640 -0.000 0.000 0.204 537 D C 0.929 177.280 176.300 0.086 0.000 0.976 537 D CA 1.477 55.561 54.000 0.141 0.000 0.853 537 D CB -0.346 40.552 40.800 0.164 0.000 0.939 537 D HN 0.355 nan 8.370 nan 0.000 0.481 538 N N -0.938 117.796 118.700 0.058 0.000 2.313 538 N HA 0.035 4.775 4.740 -0.000 0.000 0.207 538 N C -0.424 175.094 175.510 0.012 0.000 1.141 538 N CA 0.012 53.071 53.050 0.015 0.000 0.830 538 N CB 0.565 39.050 38.487 -0.004 0.000 1.008 538 N HN -0.108 nan 8.380 nan 0.000 0.481 539 T N 0.991 115.565 114.554 0.035 0.000 2.888 539 T HA 0.085 4.435 4.350 -0.000 0.000 0.301 539 T C 0.408 175.074 174.700 -0.056 0.000 1.001 539 T CA -0.103 61.983 62.100 -0.024 0.000 1.147 539 T CB 1.273 70.105 68.868 -0.061 0.000 0.931 539 T HN -0.167 nan 8.240 nan 0.000 0.541 540 V N 5.599 125.467 119.914 -0.077 0.000 2.498 540 V HA 0.360 4.480 4.120 -0.000 0.000 0.279 540 V C 0.238 176.277 176.094 -0.093 0.000 1.048 540 V CA -0.514 61.745 62.300 -0.069 0.000 0.967 540 V CB 0.730 32.519 31.823 -0.056 0.000 0.988 540 V HN 0.643 nan 8.190 nan 0.000 0.473 541 L N 3.992 125.169 121.223 -0.077 0.000 2.334 541 L HA 0.752 5.092 4.340 -0.000 0.000 0.273 541 L C 0.843 177.679 176.870 -0.056 0.000 1.013 541 L CA -0.503 54.288 54.840 -0.080 0.000 0.816 541 L CB 1.592 43.605 42.059 -0.077 0.000 1.278 541 L HN 0.713 nan 8.230 nan 0.000 0.431 542 G N 0.227 108.997 108.800 -0.051 0.000 2.562 542 G HA2 0.299 4.259 3.960 -0.000 0.000 0.275 542 G HA3 0.299 4.259 3.960 -0.000 0.000 0.275 542 G C -0.456 174.433 174.900 -0.017 0.000 1.196 542 G CA -0.360 44.722 45.100 -0.030 0.000 0.908 542 G HN 0.689 nan 8.290 nan 0.000 0.524 543 E N -0.781 119.419 120.200 0.001 0.000 2.502 543 E HA 0.318 4.668 4.350 -0.000 0.000 0.261 543 E C 1.531 178.153 176.600 0.037 0.000 0.974 543 E CA 1.429 57.845 56.400 0.027 0.000 0.936 543 E CB 0.098 29.819 29.700 0.035 0.000 0.926 543 E HN 1.324 nan 8.360 nan 0.000 0.459 544 G N 2.921 111.758 108.800 0.061 0.000 2.257 544 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 544 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 544 G C 0.949 175.841 174.900 -0.013 0.000 0.984 544 G CA 0.577 45.707 45.100 0.050 0.000 0.626 544 G HN 1.770 nan 8.290 nan 0.000 0.540 545 G N -1.256 107.526 108.800 -0.029 0.000 2.393 545 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.299 545 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.299 545 G C 1.115 175.984 174.900 -0.053 0.000 0.990 545 G CA 0.822 45.888 45.100 -0.058 0.000 1.118 545 G HN 1.456 nan 8.290 nan 0.000 0.513 546 V N 0.409 120.304 119.914 -0.033 0.000 2.515 546 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 546 V C 2.895 178.974 176.094 -0.025 0.000 1.058 546 V CA 2.905 65.194 62.300 -0.018 0.000 1.064 546 V CB -0.289 31.533 31.823 -0.002 0.000 0.675 546 V HN 0.963 nan 8.190 nan 0.000 0.461 547 T N -2.852 111.678 114.554 -0.039 0.000 3.129 547 T HA 0.148 4.498 4.350 -0.000 0.000 0.251 547 T C 0.607 175.286 174.700 -0.035 0.000 1.117 547 T CA -0.059 62.018 62.100 -0.037 0.000 1.034 547 T CB -0.142 68.695 68.868 -0.051 0.000 0.968 547 T HN 0.067 nan 8.240 nan 0.000 0.526 548 L N 3.008 124.205 121.223 -0.044 0.000 2.479 548 L HA 0.489 4.829 4.340 -0.000 0.000 0.248 548 L C 1.034 177.883 176.870 -0.035 0.000 1.205 548 L CA -0.367 54.456 54.840 -0.028 0.000 0.817 548 L CB 1.006 43.036 42.059 -0.048 0.000 1.162 548 L HN 0.479 nan 8.230 nan 0.000 0.486 549 S N -1.014 114.662 115.700 -0.040 0.000 2.669 549 S HA 0.428 4.898 4.470 -0.000 0.000 0.270 549 S C 1.157 175.654 174.600 -0.171 0.000 1.225 549 S CA -0.209 57.948 58.200 -0.072 0.000 0.991 549 S CB 0.930 64.096 63.200 -0.056 0.000 0.987 549 S HN 0.745 nan 8.310 nan 0.000 0.552 550 G N 0.664 109.326 108.800 -0.230 0.000 2.440 550 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.218 550 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.218 550 G C 1.368 175.685 174.900 -0.972 0.000 1.154 550 G CA 0.721 45.496 45.100 -0.541 0.000 0.767 550 G HN 1.022 nan 8.290 nan 0.000 0.552 551 G N 0.221 108.570 108.800 -0.752 0.000 2.476 551 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 551 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 551 G C 1.819 176.544 174.900 -0.292 0.000 1.164 551 G CA 1.211 46.021 45.100 -0.482 0.000 0.768 551 G HN 0.520 nan 8.290 nan 0.000 0.560 552 Q N -0.436 119.244 119.800 -0.201 0.000 2.084 552 Q HA -0.004 4.335 4.340 -0.000 0.000 0.202 552 Q C 2.838 178.752 176.000 -0.143 0.000 0.978 552 Q CA 0.826 56.562 55.803 -0.111 0.000 0.844 552 Q CB -0.120 28.599 28.738 -0.033 0.000 0.898 552 Q HN 0.390 nan 8.270 nan 0.000 0.426 553 R N 0.044 120.420 120.500 -0.206 0.000 2.066 553 R HA -0.087 4.252 4.340 -0.000 0.000 0.232 553 R C 2.280 178.431 176.300 -0.249 0.000 1.131 553 R CA 1.163 57.129 56.100 -0.224 0.000 0.955 553 R CB -0.304 29.851 30.300 -0.243 0.000 0.851 553 R HN 0.201 nan 8.270 nan 0.000 0.432 554 A N 1.093 123.740 122.820 -0.289 0.000 1.933 554 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 554 A C 2.087 179.577 177.584 -0.158 0.000 1.175 554 A CA 1.180 53.091 52.037 -0.211 0.000 0.628 554 A CB -0.348 18.565 19.000 -0.144 0.000 0.814 554 A HN 0.235 nan 8.150 nan 0.000 0.444 555 R N -0.642 119.781 120.500 -0.128 0.000 2.081 555 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 555 R C 1.993 178.237 176.300 -0.094 0.000 1.131 555 R CA 1.586 57.641 56.100 -0.074 0.000 0.960 555 R CB -0.485 29.790 30.300 -0.042 0.000 0.856 555 R HN 0.565 nan 8.270 nan 0.000 0.436 556 I N 0.206 120.705 120.570 -0.118 0.000 2.226 556 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 556 I C 2.671 178.680 176.117 -0.180 0.000 1.100 556 I CA 1.305 62.530 61.300 -0.124 0.000 1.374 556 I CB -0.278 37.644 38.000 -0.130 0.000 1.057 556 I HN 0.190 nan 8.210 nan 0.000 0.413 557 S N 0.836 116.391 115.700 -0.242 0.000 2.387 557 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 557 S C 2.111 176.587 174.600 -0.206 0.000 1.026 557 S CA 0.885 58.891 58.200 -0.324 0.000 0.972 557 S CB -0.237 62.734 63.200 -0.383 0.000 0.814 557 S HN 0.401 nan 8.310 nan 0.000 0.477 558 L N 1.066 122.201 121.223 -0.148 0.000 2.017 558 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 558 L C 2.883 179.733 176.870 -0.034 0.000 1.073 558 L CA 1.599 56.386 54.840 -0.088 0.000 0.745 558 L CB -1.034 40.978 42.059 -0.078 0.000 0.894 558 L HN 0.504 nan 8.230 nan 0.000 0.432 559 A N -0.033 122.763 122.820 -0.039 0.000 1.917 559 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 559 A C 2.377 179.998 177.584 0.062 0.000 1.182 559 A CA 2.101 54.137 52.037 -0.001 0.000 0.633 559 A CB -0.732 18.246 19.000 -0.037 0.000 0.819 559 A HN 0.480 nan 8.150 nan 0.000 0.448 560 R N -0.511 119.998 120.500 0.016 0.000 2.083 560 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 560 R C 2.285 178.682 176.300 0.161 0.000 1.137 560 R CA 1.629 57.772 56.100 0.071 0.000 0.951 560 R CB -0.412 29.849 30.300 -0.066 0.000 0.851 560 R HN 0.463 nan 8.270 nan 0.000 0.434 561 A N -0.076 122.811 122.820 0.112 0.000 1.968 561 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 561 A C 2.171 179.931 177.584 0.294 0.000 1.169 561 A CA 1.182 53.330 52.037 0.186 0.000 0.638 561 A CB -0.128 18.950 19.000 0.130 0.000 0.812 561 A HN 0.240 nan 8.150 nan 0.000 0.446 562 V N -1.727 118.305 119.914 0.196 0.000 2.488 562 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 562 V C 2.254 178.446 176.094 0.163 0.000 1.046 562 V CA 1.620 63.982 62.300 0.104 0.000 1.053 562 V CB -0.922 30.889 31.823 -0.020 0.000 0.679 562 V HN 0.696 nan 8.190 nan 0.000 0.458 563 Y N 1.890 122.246 120.300 0.093 0.000 2.224 563 Y HA -0.108 4.441 4.550 -0.000 0.000 0.289 563 Y C 1.613 177.593 175.900 0.133 0.000 1.146 563 Y CA 1.274 59.436 58.100 0.103 0.000 1.182 563 Y CB -0.061 38.474 38.460 0.125 0.000 0.983 563 Y HN 0.139 nan 8.280 nan 0.000 0.524 564 K N 1.996 122.521 120.400 0.209 0.000 2.448 564 K HA -0.089 4.231 4.320 -0.000 0.000 0.278 564 K C -0.825 175.826 176.600 0.084 0.000 1.009 564 K CA 0.145 56.499 56.287 0.111 0.000 0.995 564 K CB 0.175 32.770 32.500 0.158 0.000 0.917 564 K HN 0.140 nan 8.250 nan 0.000 0.481 565 D N 2.861 123.254 120.400 -0.011 0.000 2.295 565 D HA 0.401 5.041 4.640 -0.000 0.000 0.248 565 D C -1.285 175.014 176.300 -0.001 0.000 1.154 565 D CA -0.054 53.959 54.000 0.021 0.000 0.857 565 D CB 1.044 41.819 40.800 -0.043 0.000 1.117 565 D HN 0.622 nan 8.370 nan 0.000 0.468 566 A N 3.390 126.203 122.820 -0.012 0.000 2.588 566 A HA 0.400 4.720 4.320 -0.000 0.000 0.290 566 A C 0.127 177.636 177.584 -0.125 0.000 1.136 566 A CA -0.637 51.291 52.037 -0.182 0.000 0.681 566 A CB 1.143 19.862 19.000 -0.468 0.000 1.282 566 A HN 0.483 nan 8.150 nan 0.000 0.421 567 D N -0.862 119.474 120.400 -0.107 0.000 2.271 567 D HA 0.161 4.801 4.640 -0.000 0.000 0.206 567 D C -0.280 176.012 176.300 -0.013 0.000 0.967 567 D CA 1.120 55.117 54.000 -0.006 0.000 0.867 567 D CB 0.541 41.364 40.800 0.039 0.000 0.960 567 D HN 0.225 nan 8.370 nan 0.000 0.509 568 L N 0.404 121.524 121.223 -0.171 0.000 2.470 568 L HA 0.314 4.654 4.340 -0.000 0.000 0.268 568 L C -2.014 174.696 176.870 -0.268 0.000 0.964 568 L CA -0.871 53.899 54.840 -0.117 0.000 0.839 568 L CB 1.719 43.691 42.059 -0.144 0.000 1.276 568 L HN -0.232 nan 8.230 nan 0.000 0.403 569 Y N 5.409 125.730 120.300 0.035 0.000 2.328 569 Y HA 0.596 5.146 4.550 -0.000 0.000 0.337 569 Y C -0.417 175.533 175.900 0.083 0.000 0.966 569 Y CA -0.573 57.564 58.100 0.062 0.000 1.136 569 Y CB 1.624 40.116 38.460 0.053 0.000 1.170 569 Y HN 0.378 nan 8.280 nan 0.000 0.470 570 L N 5.665 127.024 121.223 0.226 0.000 2.276 570 L HA 0.374 4.714 4.340 -0.000 0.000 0.286 570 L C -1.222 175.801 176.870 0.255 0.000 1.024 570 L CA -0.774 54.216 54.840 0.250 0.000 0.826 570 L CB 0.782 43.028 42.059 0.311 0.000 1.211 570 L HN 0.402 nan 8.230 nan 0.000 0.422 571 L N 3.509 124.843 121.223 0.184 0.000 2.301 571 L HA 0.335 4.675 4.340 -0.000 0.000 0.278 571 L C -0.129 176.790 176.870 0.081 0.000 1.022 571 L CA -0.194 54.700 54.840 0.091 0.000 0.854 571 L CB 0.967 43.070 42.059 0.072 0.000 1.226 571 L HN 0.392 nan 8.230 nan 0.000 0.429 572 D N 2.202 122.634 120.400 0.053 0.000 2.441 572 D HA 0.221 4.861 4.640 -0.000 0.000 0.221 572 D C 0.232 176.545 176.300 0.022 0.000 1.156 572 D CA 0.128 54.184 54.000 0.093 0.000 0.896 572 D CB 0.553 41.460 40.800 0.178 0.000 1.028 572 D HN 0.504 nan 8.370 nan 0.000 0.509 573 S N 3.460 119.175 115.700 0.026 0.000 3.682 573 S HA -0.133 4.337 4.470 -0.000 0.000 0.354 573 S C -1.457 173.082 174.600 -0.101 0.000 1.034 573 S CA 0.305 58.504 58.200 -0.002 0.000 1.084 573 S CB -1.021 62.194 63.200 0.024 0.000 0.903 573 S HN 0.591 nan 8.310 nan 0.000 0.470 574 P HA 0.016 nan 4.420 nan 0.000 0.223 574 P C 0.301 177.421 177.300 -0.300 0.000 1.151 574 P CA 0.903 63.754 63.100 -0.415 0.000 0.787 574 P CB -0.169 31.043 31.700 -0.814 0.000 0.788 575 F N 0.317 120.342 119.950 0.124 0.000 2.508 575 F HA 0.523 5.050 4.527 -0.000 0.000 0.329 575 F C 1.555 177.337 175.800 -0.030 0.000 1.198 575 F CA -0.737 57.329 58.000 0.111 0.000 1.268 575 F CB 0.045 39.158 39.000 0.188 0.000 1.584 575 F HN -0.102 nan 8.300 nan 0.000 0.570 576 G N -0.573 108.187 108.800 -0.066 0.000 3.528 576 G HA2 0.161 4.121 3.960 -0.000 0.000 0.266 576 G HA3 0.161 4.121 3.960 -0.000 0.000 0.266 576 G C -0.188 174.350 174.900 -0.603 0.000 1.004 576 G CA 0.130 44.992 45.100 -0.396 0.000 0.853 576 G HN 0.239 nan 8.290 nan 0.000 0.501 577 Y N -0.718 119.600 120.300 0.030 0.000 2.654 577 Y HA 0.503 5.053 4.550 -0.000 0.000 0.328 577 Y C 1.566 177.453 175.900 -0.021 0.000 1.174 577 Y CA -0.942 57.161 58.100 0.006 0.000 1.293 577 Y CB 1.004 39.472 38.460 0.014 0.000 1.464 577 Y HN -0.189 nan 8.280 nan 0.000 0.559 578 L N 0.212 121.530 121.223 0.158 0.000 2.156 578 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 578 L C 0.173 177.045 176.870 0.003 0.000 1.095 578 L CA 0.717 55.585 54.840 0.045 0.000 0.770 578 L CB -0.394 41.694 42.059 0.049 0.000 0.914 578 L HN 0.647 nan 8.230 nan 0.000 0.439 579 D N 0.424 120.853 120.400 0.049 0.000 2.545 579 D HA -0.039 4.601 4.640 -0.000 0.000 0.227 579 D C 1.104 177.380 176.300 -0.040 0.000 1.150 579 D CA 0.040 54.051 54.000 0.019 0.000 1.046 579 D CB 0.833 41.670 40.800 0.062 0.000 1.098 579 D HN -0.076 nan 8.370 nan 0.000 0.502 580 V N 1.499 121.267 119.914 -0.244 0.000 2.548 580 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 580 V C 1.429 177.330 176.094 -0.321 0.000 1.055 580 V CA 1.157 63.259 62.300 -0.330 0.000 1.065 580 V CB -0.535 31.003 31.823 -0.476 0.000 0.681 580 V HN 0.368 nan 8.190 nan 0.000 0.462 581 F N 0.603 120.561 119.950 0.013 0.000 2.113 581 F HA -0.136 4.390 4.527 -0.000 0.000 0.297 581 F C 2.604 178.409 175.800 0.008 0.000 1.103 581 F CA 1.793 59.795 58.000 0.004 0.000 1.248 581 F CB -1.479 37.522 39.000 0.002 0.000 0.999 581 F HN 0.067 nan 8.300 nan 0.000 0.475 582 T N -0.020 114.644 114.554 0.184 0.000 2.653 582 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 582 T C 1.694 176.447 174.700 0.089 0.000 1.035 582 T CA 1.991 64.159 62.100 0.112 0.000 1.154 582 T CB -0.488 68.438 68.868 0.097 0.000 0.862 582 T HN 0.362 nan 8.240 nan 0.000 0.441 583 E N 0.745 120.994 120.200 0.082 0.000 2.085 583 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 583 E C 2.396 178.925 176.600 -0.118 0.000 0.994 583 E CA 1.246 57.678 56.400 0.053 0.000 0.801 583 E CB -0.168 29.600 29.700 0.114 0.000 0.743 583 E HN 0.630 nan 8.360 nan 0.000 0.453 584 E N 0.818 120.991 120.200 -0.044 0.000 2.085 584 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 584 E C 2.187 178.806 176.600 0.031 0.000 0.994 584 E CA 1.125 57.526 56.400 0.003 0.000 0.801 584 E CB -0.072 29.659 29.700 0.052 0.000 0.743 584 E HN 0.303 nan 8.360 nan 0.000 0.453 585 Q N 0.232 120.055 119.800 0.037 0.000 2.124 585 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 585 Q C 2.343 178.342 176.000 -0.001 0.000 0.977 585 Q CA 1.282 57.099 55.803 0.022 0.000 0.850 585 Q CB 0.015 28.771 28.738 0.031 0.000 0.901 585 Q HN 0.160 nan 8.270 nan 0.000 0.429 586 V N 0.456 120.378 119.914 0.012 0.000 2.323 586 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 586 V C 1.866 177.953 176.094 -0.013 0.000 1.041 586 V CA 1.632 63.965 62.300 0.054 0.000 1.025 586 V CB -0.634 31.337 31.823 0.246 0.000 0.656 586 V HN 0.325 nan 8.190 nan 0.000 0.451 587 F N 1.252 120.977 119.950 -0.375 0.000 2.065 587 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 587 F C 2.551 178.231 175.800 -0.201 0.000 1.112 587 F CA 2.522 60.253 58.000 -0.448 0.000 1.212 587 F CB -0.094 38.508 39.000 -0.662 0.000 0.975 587 F HN 0.204 nan 8.300 nan 0.000 0.476 588 E N -0.320 119.721 120.200 -0.264 0.000 2.031 588 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 588 E C 2.191 178.655 176.600 -0.227 0.000 0.994 588 E CA 1.751 57.990 56.400 -0.269 0.000 0.800 588 E CB -0.223 29.426 29.700 -0.086 0.000 0.752 588 E HN 0.429 nan 8.360 nan 0.000 0.447 589 S N -0.543 115.075 115.700 -0.138 0.000 2.395 589 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 589 S C 1.918 176.450 174.600 -0.113 0.000 1.027 589 S CA 0.738 58.875 58.200 -0.106 0.000 0.965 589 S CB 0.009 63.170 63.200 -0.065 0.000 0.812 589 S HN 0.482 nan 8.310 nan 0.000 0.482 590 C N 0.760 119.997 119.300 -0.105 0.000 2.587 590 C HA 0.216 4.676 4.460 -0.000 0.000 0.287 590 C C 2.547 177.454 174.990 -0.139 0.000 1.374 590 C CA 0.180 59.146 59.018 -0.087 0.000 1.770 590 C CB -0.998 26.734 27.740 -0.014 0.000 2.137 590 C HN 0.344 nan 8.230 nan 0.000 0.550 591 V N 0.660 120.469 119.914 -0.175 0.000 2.379 591 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 591 V C 2.531 178.427 176.094 -0.329 0.000 1.044 591 V CA 2.398 64.567 62.300 -0.219 0.000 1.036 591 V CB -0.839 30.902 31.823 -0.136 0.000 0.664 591 V HN 0.761 nan 8.190 nan 0.000 0.453 592 C N -0.833 118.174 119.300 -0.489 0.000 2.507 592 C HA 0.049 4.509 4.460 -0.000 0.000 0.280 592 C C 2.629 177.483 174.990 -0.227 0.000 1.345 592 C CA 0.293 59.075 59.018 -0.395 0.000 1.736 592 C CB -0.540 26.899 27.740 -0.502 0.000 2.060 592 C HN 0.514 nan 8.230 nan 0.000 0.498 593 K N 0.486 120.766 120.400 -0.199 0.000 2.102 593 K HA 0.079 4.399 4.320 -0.000 0.000 0.208 593 K C 1.905 178.437 176.600 -0.114 0.000 1.027 593 K CA 0.458 56.664 56.287 -0.134 0.000 0.958 593 K CB -0.624 31.806 32.500 -0.115 0.000 0.819 593 K HN 0.183 nan 8.250 nan 0.000 0.453 594 L N 1.435 122.589 121.223 -0.115 0.000 2.012 594 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 594 L C 1.829 178.630 176.870 -0.114 0.000 1.073 594 L CA 1.811 56.590 54.840 -0.101 0.000 0.748 594 L CB -0.183 41.818 42.059 -0.097 0.000 0.891 594 L HN 0.188 nan 8.230 nan 0.000 0.431 595 M N -1.141 118.373 119.600 -0.143 0.000 2.530 595 M HA 0.170 4.650 4.480 -0.000 0.000 0.231 595 M C 1.887 178.120 176.300 -0.111 0.000 1.180 595 M CA 0.419 55.624 55.300 -0.159 0.000 0.985 595 M CB -0.146 32.325 32.600 -0.215 0.000 1.623 595 M HN 0.362 nan 8.290 nan 0.000 0.475 596 A N 1.746 124.507 122.820 -0.097 0.000 1.971 596 A HA -0.203 4.117 4.320 -0.000 0.000 0.222 596 A C 1.689 179.248 177.584 -0.042 0.000 1.182 596 A CA 1.899 53.892 52.037 -0.073 0.000 0.649 596 A CB -0.485 18.475 19.000 -0.067 0.000 0.818 596 A HN 0.571 nan 8.150 nan 0.000 0.458 597 N N -0.523 118.157 118.700 -0.033 0.000 2.238 597 N HA 0.091 4.831 4.740 -0.000 0.000 0.222 597 N C -0.536 174.982 175.510 0.013 0.000 1.133 597 N CA 0.193 53.239 53.050 -0.008 0.000 0.854 597 N CB 0.518 39.001 38.487 -0.006 0.000 1.041 597 N HN 0.322 nan 8.380 nan 0.000 0.510 598 K N 0.996 121.400 120.400 0.006 0.000 2.123 598 K HA 0.319 4.639 4.320 -0.000 0.000 0.259 598 K C 0.021 176.679 176.600 0.097 0.000 0.960 598 K CA -0.346 55.981 56.287 0.067 0.000 0.872 598 K CB 1.319 33.826 32.500 0.012 0.000 1.079 598 K HN -0.163 nan 8.250 nan 0.000 0.440 599 T N 4.297 118.939 114.554 0.147 0.000 2.799 599 T HA 0.181 4.531 4.350 -0.000 0.000 0.296 599 T C 0.376 175.184 174.700 0.180 0.000 0.947 599 T CA -0.267 61.912 62.100 0.131 0.000 1.141 599 T CB 0.054 68.988 68.868 0.109 0.000 0.891 599 T HN 0.433 nan 8.240 nan 0.000 0.533 600 R N 2.718 123.303 120.500 0.142 0.000 2.725 600 R HA 0.694 5.034 4.340 -0.000 0.000 0.277 600 R C -1.636 174.751 176.300 0.145 0.000 0.987 600 R CA -1.007 55.194 56.100 0.167 0.000 0.901 600 R CB 1.513 31.894 30.300 0.135 0.000 1.207 600 R HN 0.462 nan 8.270 nan 0.000 0.463 601 I N 2.681 123.344 120.570 0.156 0.000 2.418 601 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 601 I C -1.096 175.122 176.117 0.168 0.000 1.008 601 I CA -1.184 60.206 61.300 0.150 0.000 1.104 601 I CB 2.094 40.168 38.000 0.123 0.000 1.264 601 I HN 0.445 nan 8.210 nan 0.000 0.438 602 L N 8.395 129.728 121.223 0.183 0.000 2.319 602 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 602 L C -0.727 176.265 176.870 0.204 0.000 1.005 602 L CA -0.442 54.520 54.840 0.202 0.000 0.828 602 L CB 1.580 43.793 42.059 0.256 0.000 1.227 602 L HN 0.287 nan 8.230 nan 0.000 0.415 603 V N 4.567 124.589 119.914 0.179 0.000 2.488 603 V HA 0.621 4.741 4.120 -0.000 0.000 0.277 603 V C 0.451 176.657 176.094 0.187 0.000 1.046 603 V CA 0.055 62.458 62.300 0.171 0.000 0.986 603 V CB 0.928 32.840 31.823 0.149 0.000 0.989 603 V HN 0.917 nan 8.190 nan 0.000 0.475 604 T N 2.131 116.805 114.554 0.199 0.000 2.821 604 T HA 0.409 4.759 4.350 -0.000 0.000 0.306 604 T C 0.233 175.021 174.700 0.147 0.000 1.313 604 T CA 0.155 62.384 62.100 0.215 0.000 1.012 604 T CB 1.999 71.085 68.868 0.364 0.000 1.298 604 T HN 0.754 nan 8.240 nan 0.000 0.502 605 S N 1.021 116.778 115.700 0.094 0.000 2.749 605 S HA 0.420 4.890 4.470 -0.000 0.000 0.246 605 S C -0.064 174.586 174.600 0.083 0.000 1.023 605 S CA -0.633 57.627 58.200 0.099 0.000 1.012 605 S CB -0.210 63.033 63.200 0.073 0.000 0.942 605 S HN 0.600 nan 8.310 nan 0.000 0.531 606 K N 0.881 121.217 120.400 -0.107 0.000 2.182 606 K HA 0.453 4.773 4.320 -0.000 0.000 0.262 606 K C 0.391 176.888 176.600 -0.172 0.000 0.957 606 K CA -0.876 55.265 56.287 -0.243 0.000 0.842 606 K CB 1.065 33.092 32.500 -0.789 0.000 1.099 606 K HN 0.034 nan 8.250 nan 0.000 0.438 607 M N 1.268 120.847 119.600 -0.034 0.000 2.288 607 M HA -0.084 4.396 4.480 -0.000 0.000 0.266 607 M C 1.828 178.098 176.300 -0.049 0.000 1.072 607 M CA 1.413 56.714 55.300 0.002 0.000 1.132 607 M CB -0.769 31.819 32.600 -0.019 0.000 1.386 607 M HN 0.677 nan 8.290 nan 0.000 0.432 608 E N 0.462 120.573 120.200 -0.147 0.000 2.130 608 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 608 E C 1.680 178.222 176.600 -0.097 0.000 0.998 608 E CA 1.822 58.138 56.400 -0.141 0.000 0.806 608 E CB -0.300 29.317 29.700 -0.139 0.000 0.738 608 E HN 0.667 nan 8.360 nan 0.000 0.459 609 H N -1.305 117.549 119.070 -0.359 0.000 2.428 609 H HA -0.018 4.538 4.556 -0.000 0.000 0.296 609 H C 1.748 177.081 175.328 0.008 0.000 1.062 609 H CA 0.564 56.410 56.048 -0.336 0.000 1.350 609 H CB 0.229 29.756 29.762 -0.391 0.000 1.403 609 H HN 0.126 nan 8.280 nan 0.000 0.533 610 L N 0.689 122.008 121.223 0.160 0.000 2.027 610 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 610 L C 2.624 179.578 176.870 0.140 0.000 1.074 610 L CA 1.394 56.379 54.840 0.242 0.000 0.745 610 L CB -0.469 41.802 42.059 0.354 0.000 0.898 610 L HN 0.167 nan 8.230 nan 0.000 0.433 611 R N -0.521 119.845 120.500 -0.224 0.000 2.127 611 R HA -0.169 4.170 4.340 -0.000 0.000 0.238 611 R C 1.712 177.831 176.300 -0.303 0.000 1.134 611 R CA 1.215 56.815 56.100 -0.832 0.000 0.975 611 R CB 0.057 29.840 30.300 -0.861 0.000 0.865 611 R HN 0.066 nan 8.270 nan 0.000 0.447 612 K N 0.152 120.536 120.400 -0.027 0.000 2.400 612 K HA 0.221 4.541 4.320 -0.000 0.000 0.194 612 K C 0.213 176.885 176.600 0.121 0.000 1.033 612 K CA 0.576 56.919 56.287 0.093 0.000 1.021 612 K CB 0.391 33.070 32.500 0.298 0.000 0.808 612 K HN 0.267 nan 8.250 nan 0.000 0.505 613 A N 1.338 124.248 122.820 0.149 0.000 2.351 613 A HA 0.115 4.435 4.320 -0.000 0.000 0.257 613 A C 0.645 178.302 177.584 0.121 0.000 1.087 613 A CA -0.197 51.937 52.037 0.161 0.000 0.798 613 A CB 0.324 19.444 19.000 0.199 0.000 1.033 613 A HN 0.127 nan 8.150 nan 0.000 0.488 614 D N 0.325 120.787 120.400 0.103 0.000 2.162 614 D HA 0.023 4.663 4.640 -0.000 0.000 0.203 614 D C 0.206 176.549 176.300 0.072 0.000 0.967 614 D CA 1.364 55.411 54.000 0.078 0.000 0.840 614 D CB 0.251 41.090 40.800 0.065 0.000 0.972 614 D HN 0.498 nan 8.370 nan 0.000 0.482 615 K N -0.062 120.390 120.400 0.087 0.000 2.477 615 K HA 0.591 4.911 4.320 -0.000 0.000 0.255 615 K C -0.933 175.734 176.600 0.111 0.000 0.952 615 K CA -0.542 55.767 56.287 0.037 0.000 0.826 615 K CB 3.016 35.534 32.500 0.029 0.000 1.331 615 K HN -0.185 nan 8.250 nan 0.000 0.437 616 I N 2.574 123.189 120.570 0.076 0.000 2.545 616 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 616 I C -1.091 175.167 176.117 0.235 0.000 1.040 616 I CA -0.878 60.549 61.300 0.212 0.000 1.068 616 I CB 1.680 39.885 38.000 0.341 0.000 1.251 616 I HN 0.299 nan 8.210 nan 0.000 0.424 617 L N 7.062 128.457 121.223 0.287 0.000 2.356 617 L HA 0.617 4.957 4.340 -0.000 0.000 0.277 617 L C -1.028 175.991 176.870 0.248 0.000 0.996 617 L CA -0.618 54.398 54.840 0.294 0.000 0.822 617 L CB 1.733 43.937 42.059 0.241 0.000 1.256 617 L HN 0.543 nan 8.230 nan 0.000 0.413 618 I N 5.115 125.845 120.570 0.266 0.000 2.378 618 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 618 I C -0.865 175.378 176.117 0.209 0.000 0.992 618 I CA -0.822 60.593 61.300 0.193 0.000 1.154 618 I CB 1.922 39.979 38.000 0.094 0.000 1.315 618 I HN 0.312 nan 8.210 nan 0.000 0.448 619 L N 5.981 127.306 121.223 0.171 0.000 2.334 619 L HA 0.537 4.877 4.340 -0.000 0.000 0.276 619 L C -0.611 176.405 176.870 0.243 0.000 1.014 619 L CA -0.510 54.443 54.840 0.189 0.000 0.815 619 L CB 1.094 43.241 42.059 0.147 0.000 1.268 619 L HN 0.472 nan 8.230 nan 0.000 0.428 620 H N 2.319 121.466 119.070 0.127 0.000 2.966 620 H HA 0.328 4.884 4.556 -0.000 0.000 0.347 620 H C -0.357 175.046 175.328 0.125 0.000 1.048 620 H CA -0.594 55.522 56.048 0.114 0.000 1.295 620 H CB 1.057 30.888 29.762 0.115 0.000 1.744 620 H HN 0.495 nan 8.280 nan 0.000 0.513 621 Q N 3.332 123.011 119.800 -0.202 0.000 2.457 621 Q HA -0.164 4.176 4.340 -0.000 0.000 0.283 621 Q C 0.974 176.976 176.000 0.003 0.000 1.234 621 Q CA 1.849 57.555 55.803 -0.162 0.000 0.877 621 Q CB -1.596 26.950 28.738 -0.320 0.000 1.250 621 Q HN 1.347 nan 8.270 nan 0.000 0.481 622 G N -1.749 107.087 108.800 0.060 0.000 2.155 622 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 622 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 622 G C 0.034 174.965 174.900 0.052 0.000 0.983 622 G CA 0.827 45.967 45.100 0.067 0.000 0.676 622 G HN 1.237 nan 8.290 nan 0.000 0.528 623 S N -1.078 114.669 115.700 0.078 0.000 2.568 623 S HA 0.707 5.177 4.470 -0.000 0.000 0.293 623 S C 0.244 174.922 174.600 0.129 0.000 1.089 623 S CA 0.656 58.905 58.200 0.083 0.000 0.945 623 S CB 1.884 65.135 63.200 0.086 0.000 1.077 623 S HN 1.258 nan 8.310 nan 0.000 0.485 624 S N 3.038 118.795 115.700 0.096 0.000 2.437 624 S HA 0.161 4.631 4.470 -0.000 0.000 0.304 624 S C 0.484 175.189 174.600 0.175 0.000 1.167 624 S CA -0.395 57.877 58.200 0.119 0.000 1.106 624 S CB -0.603 62.624 63.200 0.044 0.000 1.099 624 S HN 0.769 nan 8.310 nan 0.000 0.524 625 Y N 5.824 126.193 120.300 0.115 0.000 2.314 625 Y HA 0.263 4.813 4.550 -0.000 0.000 0.293 625 Y C 0.040 176.041 175.900 0.168 0.000 1.129 625 Y CA 0.723 58.898 58.100 0.124 0.000 1.201 625 Y CB 0.236 38.758 38.460 0.103 0.000 0.999 625 Y HN 0.715 nan 8.280 nan 0.000 0.541 626 F N -0.082 119.944 119.950 0.126 0.000 2.654 626 F HA 0.347 4.873 4.527 -0.000 0.000 0.314 626 F C -2.300 173.580 175.800 0.135 0.000 1.116 626 F CA -1.481 56.543 58.000 0.041 0.000 1.017 626 F CB 0.700 39.688 39.000 -0.021 0.000 1.285 626 F HN -0.214 nan 8.300 nan 0.000 0.448 627 Y N 5.017 124.762 120.300 -0.924 0.000 2.442 627 Y HA 0.837 5.387 4.550 -0.000 0.000 0.344 627 Y C -0.399 174.776 175.900 -1.207 0.000 0.976 627 Y CA -0.104 57.520 58.100 -0.793 0.000 1.040 627 Y CB 1.992 40.247 38.460 -0.341 0.000 1.228 627 Y HN 1.103 nan 8.280 nan 0.000 0.451 628 G N 2.050 109.945 108.800 -1.509 0.000 2.350 628 G HA2 0.317 4.277 3.960 -0.000 0.000 0.276 628 G HA3 0.317 4.277 3.960 -0.000 0.000 0.276 628 G C -0.942 173.788 174.900 -0.284 0.000 1.313 628 G CA -0.359 44.187 45.100 -0.925 0.000 0.903 628 G HN 0.936 nan 8.290 nan 0.000 0.490 629 T N -1.836 112.708 114.554 -0.016 0.000 2.824 629 T HA 0.521 4.871 4.350 -0.000 0.000 0.277 629 T C 1.164 176.017 174.700 0.255 0.000 0.975 629 T CA 0.358 62.527 62.100 0.115 0.000 0.966 629 T CB 1.368 70.286 68.868 0.082 0.000 1.054 629 T HN 0.951 nan 8.240 nan 0.000 0.533 630 F N 0.451 120.459 119.950 0.097 0.000 2.216 630 F HA -0.010 4.517 4.527 -0.000 0.000 0.300 630 F C 2.736 178.554 175.800 0.030 0.000 1.085 630 F CA 1.682 59.720 58.000 0.063 0.000 1.326 630 F CB -0.435 38.595 39.000 0.050 0.000 1.027 630 F HN 0.634 nan 8.300 nan 0.000 0.497 631 S N -0.189 115.600 115.700 0.149 0.000 2.371 631 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 631 S C 1.912 176.504 174.600 -0.014 0.000 1.029 631 S CA 1.410 59.644 58.200 0.057 0.000 0.978 631 S CB -0.350 62.908 63.200 0.096 0.000 0.833 631 S HN 0.564 nan 8.310 nan 0.000 0.466 632 E N 0.513 120.752 120.200 0.064 0.000 2.153 632 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 632 E C 1.971 178.568 176.600 -0.005 0.000 0.988 632 E CA 1.089 57.560 56.400 0.119 0.000 0.811 632 E CB -0.236 29.619 29.700 0.257 0.000 0.746 632 E HN 0.368 nan 8.360 nan 0.000 0.466 633 L N 1.322 122.375 121.223 -0.283 0.000 2.046 633 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 633 L C 2.069 178.602 176.870 -0.562 0.000 1.077 633 L CA 1.842 56.119 54.840 -0.939 0.000 0.747 633 L CB -0.288 41.172 42.059 -0.998 0.000 0.896 633 L HN 0.069 nan 8.230 nan 0.000 0.432 634 Q N -1.675 117.857 119.800 -0.445 0.000 2.167 634 Q HA -0.152 4.187 4.340 -0.000 0.000 0.202 634 Q C 2.308 178.191 176.000 -0.196 0.000 0.970 634 Q CA 1.584 57.197 55.803 -0.318 0.000 0.855 634 Q CB -0.019 28.552 28.738 -0.279 0.000 0.911 634 Q HN 0.630 nan 8.270 nan 0.000 0.438 635 S N -0.221 115.389 115.700 -0.151 0.000 2.468 635 S HA 0.087 4.557 4.470 -0.000 0.000 0.226 635 S C 1.728 176.280 174.600 -0.080 0.000 1.051 635 S CA -0.016 58.130 58.200 -0.091 0.000 0.943 635 S CB 0.165 63.335 63.200 -0.049 0.000 0.810 635 S HN 0.260 nan 8.310 nan 0.000 0.509 636 L N 0.745 121.925 121.223 -0.073 0.000 2.509 636 L HA 0.325 4.665 4.340 -0.000 0.000 0.222 636 L C 0.679 177.493 176.870 -0.094 0.000 1.123 636 L CA 0.314 55.134 54.840 -0.034 0.000 0.856 636 L CB 0.029 42.144 42.059 0.093 0.000 0.985 636 L HN 0.113 nan 8.230 nan 0.000 0.456 637 R N 0.070 120.460 120.500 -0.184 0.000 2.674 637 R HA 0.210 4.550 4.340 -0.000 0.000 0.270 637 R C -2.035 174.175 176.300 -0.149 0.000 1.492 637 R CA -1.166 54.834 56.100 -0.166 0.000 1.624 637 R CB 0.377 30.553 30.300 -0.206 0.000 1.307 637 R HN -0.033 nan 8.270 nan 0.000 0.683 638 P HA -0.133 nan 4.420 nan 0.000 0.220 638 P C 0.292 177.451 177.300 -0.234 0.000 1.148 638 P CA 1.087 64.084 63.100 -0.172 0.000 0.803 638 P CB 0.507 32.118 31.700 -0.149 0.000 0.782 639 D N -0.756 119.420 120.400 -0.374 0.000 2.120 639 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 639 D C 1.903 177.886 176.300 -0.528 0.000 0.972 639 D CA 0.615 54.174 54.000 -0.735 0.000 0.837 639 D CB -1.021 38.793 40.800 -1.643 0.000 0.989 639 D HN 0.092 nan 8.370 nan 0.000 0.469 640 F N 2.424 122.144 119.950 -0.384 0.000 2.025 640 F HA -0.294 4.232 4.527 -0.000 0.000 0.297 640 F C 2.513 178.224 175.800 -0.147 0.000 1.132 640 F CA 1.865 59.811 58.000 -0.089 0.000 1.191 640 F CB -0.306 38.692 39.000 -0.004 0.000 0.963 640 F HN -0.161 nan 8.300 nan 0.000 0.481 641 S N -0.437 115.302 115.700 0.066 0.000 2.370 641 S HA -0.259 4.211 4.470 -0.000 0.000 0.226 641 S C 2.259 176.759 174.600 -0.168 0.000 1.033 641 S CA 1.511 59.670 58.200 -0.069 0.000 1.011 641 S CB -0.849 62.269 63.200 -0.137 0.000 0.852 641 S HN 0.635 nan 8.310 nan 0.000 0.457 642 S N 1.810 117.411 115.700 -0.165 0.000 2.368 642 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 642 S C 1.838 176.345 174.600 -0.154 0.000 1.029 642 S CA 1.645 59.758 58.200 -0.146 0.000 0.988 642 S CB -0.315 62.802 63.200 -0.138 0.000 0.838 642 S HN 0.383 nan 8.310 nan 0.000 0.462 643 K N 0.742 121.045 120.400 -0.162 0.000 2.057 643 K HA 0.108 4.428 4.320 -0.000 0.000 0.207 643 K C 1.997 178.490 176.600 -0.178 0.000 1.049 643 K CA 1.538 57.740 56.287 -0.141 0.000 0.931 643 K CB -0.635 31.850 32.500 -0.025 0.000 0.714 643 K HN 0.453 nan 8.250 nan 0.000 0.440 644 L N -0.068 120.966 121.223 -0.314 0.000 2.131 644 L HA 0.019 4.359 4.340 -0.000 0.000 0.206 644 L C 1.717 178.446 176.870 -0.234 0.000 1.087 644 L CA 0.689 55.293 54.840 -0.393 0.000 0.767 644 L CB -0.196 41.415 42.059 -0.746 0.000 0.917 644 L HN 0.212 nan 8.230 nan 0.000 0.441 645 M N -0.825 118.679 119.600 -0.160 0.000 2.618 645 M HA 0.121 4.601 4.480 -0.000 0.000 0.240 645 M C 1.980 178.246 176.300 -0.057 0.000 1.123 645 M CA 0.399 55.660 55.300 -0.064 0.000 1.060 645 M CB -1.694 30.898 32.600 -0.013 0.000 1.535 645 M HN 0.172 nan 8.290 nan 0.000 0.507 646 G N -0.895 107.835 108.800 -0.117 0.000 2.511 646 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 646 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 646 G C 0.281 175.071 174.900 -0.183 0.000 1.133 646 G CA -0.035 44.953 45.100 -0.186 0.000 0.792 646 G HN 0.325 nan 8.290 nan 0.000 0.539 647 Y N 0.834 121.123 120.300 -0.018 0.000 2.301 647 Y HA 0.185 4.735 4.550 -0.000 0.000 0.328 647 Y C 1.405 177.306 175.900 0.003 0.000 1.242 647 Y CA -0.583 57.541 58.100 0.039 0.000 1.323 647 Y CB 1.000 39.512 38.460 0.086 0.000 1.266 647 Y HN -0.035 nan 8.280 nan 0.000 0.527 648 D N 0.410 120.917 120.400 0.177 0.000 2.091 648 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 648 D C 0.684 177.006 176.300 0.036 0.000 0.980 648 D CA 1.816 55.870 54.000 0.090 0.000 0.831 648 D CB -0.044 40.811 40.800 0.093 0.000 0.987 648 D HN 0.619 nan 8.370 nan 0.000 0.460 649 T N -1.511 113.028 114.554 -0.026 0.000 3.630 649 T HA 0.174 4.524 4.350 -0.000 0.000 0.238 649 T C 0.797 175.147 174.700 -0.583 0.000 1.195 649 T CA -0.663 61.334 62.100 -0.172 0.000 1.433 649 T CB -0.588 68.224 68.868 -0.092 0.000 0.940 649 T HN -0.130 nan 8.240 nan 0.000 0.641 650 F N 2.794 122.278 119.950 -0.777 0.000 2.115 650 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 650 F C 1.404 176.699 175.800 -0.842 0.000 1.092 650 F CA 1.866 59.151 58.000 -1.191 0.000 1.245 650 F CB -0.068 38.577 39.000 -0.591 0.000 0.995 650 F HN 0.274 nan 8.300 nan 0.000 0.481 651 D N -0.417 119.756 120.400 -0.377 0.000 2.264 651 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 651 D C 1.831 177.911 176.300 -0.368 0.000 0.966 651 D CA 1.012 54.816 54.000 -0.327 0.000 0.864 651 D CB -0.302 40.373 40.800 -0.209 0.000 0.933 651 D HN 0.527 nan 8.370 nan 0.000 0.499 652 Q N -0.724 118.851 119.800 -0.375 0.000 2.360 652 Q HA 0.126 4.466 4.340 -0.000 0.000 0.202 652 Q C 0.203 176.118 176.000 -0.141 0.000 0.915 652 Q CA -0.211 55.433 55.803 -0.265 0.000 0.943 652 Q CB 0.342 28.962 28.738 -0.196 0.000 1.064 652 Q HN 0.317 nan 8.270 nan 0.000 0.511 653 F N 1.692 121.441 119.950 -0.336 0.000 2.485 653 F HA 0.007 4.534 4.527 -0.000 0.000 0.327 653 F C 1.622 177.237 175.800 -0.308 0.000 1.203 653 F CA -0.723 57.071 58.000 -0.343 0.000 1.295 653 F CB 0.459 39.160 39.000 -0.499 0.000 1.191 653 F HN -0.012 nan 8.300 nan 0.000 0.588 654 T N -1.566 112.961 114.554 -0.044 0.000 2.855 654 T HA -0.049 4.301 4.350 -0.000 0.000 0.314 654 T C 0.974 175.596 174.700 -0.129 0.000 1.077 654 T CA -0.715 61.330 62.100 -0.092 0.000 1.095 654 T CB 1.204 70.021 68.868 -0.084 0.000 0.987 654 T HN 0.675 nan 8.240 nan 0.000 0.546 655 E N 0.565 120.685 120.200 -0.133 0.000 2.118 655 E HA -0.223 4.126 4.350 -0.000 0.000 0.195 655 E C 1.862 178.400 176.600 -0.103 0.000 0.992 655 E CA 1.734 58.053 56.400 -0.135 0.000 0.804 655 E CB -0.165 29.445 29.700 -0.149 0.000 0.741 655 E HN 0.959 nan 8.360 nan 0.000 0.458 656 E N 0.039 120.186 120.200 -0.088 0.000 2.051 656 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 656 E C 2.239 178.796 176.600 -0.071 0.000 0.991 656 E CA 1.122 57.484 56.400 -0.064 0.000 0.799 656 E CB -0.048 29.619 29.700 -0.055 0.000 0.748 656 E HN -0.059 nan 8.360 nan 0.000 0.449 657 R N 0.953 121.388 120.500 -0.108 0.000 2.080 657 R HA -0.107 4.232 4.340 -0.000 0.000 0.236 657 R C 2.324 178.556 176.300 -0.114 0.000 1.137 657 R CA 1.974 57.992 56.100 -0.137 0.000 0.943 657 R CB -0.337 29.820 30.300 -0.238 0.000 0.846 657 R HN 0.172 nan 8.270 nan 0.000 0.431 658 R N -0.684 119.693 120.500 -0.206 0.000 2.083 658 R HA -0.072 4.268 4.340 -0.000 0.000 0.237 658 R C 2.422 178.761 176.300 0.066 0.000 1.137 658 R CA 1.857 57.786 56.100 -0.284 0.000 0.951 658 R CB -0.523 29.479 30.300 -0.497 0.000 0.851 658 R HN 0.169 nan 8.270 nan 0.000 0.434 659 S N 0.533 116.245 115.700 0.020 0.000 2.399 659 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 659 S C 2.033 176.670 174.600 0.063 0.000 1.022 659 S CA 1.364 59.601 58.200 0.063 0.000 0.983 659 S CB -0.017 63.206 63.200 0.038 0.000 0.803 659 S HN 0.306 nan 8.310 nan 0.000 0.480 660 S N 1.709 117.430 115.700 0.035 0.000 2.368 660 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 660 S C 1.787 176.417 174.600 0.050 0.000 1.029 660 S CA 0.906 59.124 58.200 0.031 0.000 0.988 660 S CB -0.381 62.820 63.200 0.003 0.000 0.838 660 S HN 0.433 nan 8.310 nan 0.000 0.462 661 I N 1.378 122.000 120.570 0.086 0.000 2.208 661 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 661 I C 2.164 178.330 176.117 0.081 0.000 1.097 661 I CA 1.129 62.503 61.300 0.124 0.000 1.363 661 I CB -0.416 37.734 38.000 0.251 0.000 1.051 661 I HN 0.214 nan 8.210 nan 0.000 0.413 662 L N -0.023 121.269 121.223 0.115 0.000 2.017 662 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 662 L C 2.676 179.558 176.870 0.021 0.000 1.073 662 L CA 1.704 56.587 54.840 0.071 0.000 0.745 662 L CB -0.805 41.344 42.059 0.149 0.000 0.894 662 L HN 0.245 nan 8.230 nan 0.000 0.432 663 T N -0.742 113.830 114.554 0.030 0.000 2.622 663 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 663 T C 1.716 176.392 174.700 -0.041 0.000 1.047 663 T CA 1.678 63.779 62.100 0.003 0.000 1.159 663 T CB -0.251 68.651 68.868 0.057 0.000 0.863 663 T HN 0.397 nan 8.240 nan 0.000 0.422 664 E N 0.526 120.717 120.200 -0.015 0.000 2.058 664 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 664 E C 2.497 179.047 176.600 -0.083 0.000 0.997 664 E CA 1.557 57.937 56.400 -0.034 0.000 0.801 664 E CB -0.337 29.356 29.700 -0.013 0.000 0.746 664 E HN 0.434 nan 8.360 nan 0.000 0.450 665 T N 1.510 116.023 114.554 -0.067 0.000 2.788 665 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 665 T C 1.741 176.418 174.700 -0.038 0.000 1.044 665 T CA 0.677 62.740 62.100 -0.062 0.000 1.139 665 T CB -0.094 68.727 68.868 -0.079 0.000 0.867 665 T HN -0.027 nan 8.240 nan 0.000 0.454 666 L N 0.982 122.127 121.223 -0.129 0.000 2.093 666 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 666 L C 2.506 179.198 176.870 -0.297 0.000 1.085 666 L CA 1.478 56.107 54.840 -0.352 0.000 0.755 666 L CB -0.871 40.763 42.059 -0.709 0.000 0.904 666 L HN 0.151 nan 8.230 nan 0.000 0.435 667 R N -1.153 119.224 120.500 -0.205 0.000 2.120 667 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 667 R C 2.324 178.599 176.300 -0.041 0.000 1.123 667 R CA 1.162 57.257 56.100 -0.007 0.000 0.975 667 R CB -0.169 30.147 30.300 0.027 0.000 0.866 667 R HN 0.225 nan 8.270 nan 0.000 0.446 668 R N -0.450 119.935 120.500 -0.192 0.000 2.119 668 R HA -0.005 4.335 4.340 -0.000 0.000 0.222 668 R C -0.151 175.847 176.300 -0.505 0.000 1.088 668 R CA 0.757 56.605 56.100 -0.420 0.000 0.984 668 R CB 0.308 30.188 30.300 -0.701 0.000 0.884 668 R HN -0.005 nan 8.270 nan 0.000 0.447 669 F N 1.232 121.262 119.950 0.134 0.000 2.387 669 F HA 0.329 4.856 4.527 -0.000 0.000 0.332 669 F C -0.149 175.816 175.800 0.276 0.000 1.174 669 F CA -0.071 58.050 58.000 0.201 0.000 1.257 669 F CB 0.437 39.583 39.000 0.242 0.000 1.569 669 F HN 0.048 nan 8.300 nan 0.000 0.554 670 S N 0.000 115.885 115.700 0.309 0.000 2.498 670 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 670 S CA 0.000 58.342 58.200 0.236 0.000 1.107 670 S CB 0.000 63.320 63.200 0.200 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517