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 1r0z_1_D DATA FIRST_RESID 390 DATA SEQUENCE TGIIMENVTA FWEEGFGEXX XXXXXXXXXX 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 FDQFTEERRX XILTETLRRF 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 0.000 174.732 174.700 0.053 0.000 1.109 390 T CA 0.000 62.131 62.100 0.051 0.000 1.349 390 T CB 0.000 68.899 68.868 0.051 0.000 0.612 391 G N 0.555 109.389 108.800 0.057 0.000 2.850 391 G HA2 0.115 4.074 3.960 -0.000 0.000 0.686 391 G HA3 0.115 4.074 3.960 -0.000 0.000 0.686 391 G C -0.884 174.061 174.900 0.075 0.000 1.164 391 G CA -0.226 44.910 45.100 0.060 0.000 0.826 391 G HN 1.185 nan 8.290 nan 0.000 0.586 392 I N 2.156 122.768 120.570 0.070 0.000 2.545 392 I HA 0.834 5.004 4.170 -0.000 0.000 0.292 392 I C -0.158 175.993 176.117 0.056 0.000 1.040 392 I CA -1.593 59.755 61.300 0.079 0.000 1.068 392 I CB 1.381 39.404 38.000 0.039 0.000 1.251 392 I HN 0.564 nan 8.210 nan 0.000 0.424 393 I N 7.682 128.283 120.570 0.051 0.000 2.498 393 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 393 I C -0.895 175.217 176.117 -0.009 0.000 1.032 393 I CA -0.590 60.717 61.300 0.012 0.000 1.073 393 I CB 2.051 40.056 38.000 0.008 0.000 1.251 393 I HN 0.482 nan 8.210 nan 0.000 0.426 394 M N 5.613 125.179 119.600 -0.056 0.000 2.197 394 M HA 0.420 4.900 4.480 -0.000 0.000 0.301 394 M C -1.130 175.110 176.300 -0.101 0.000 0.987 394 M CA -0.515 54.739 55.300 -0.077 0.000 0.921 394 M CB 2.234 34.776 32.600 -0.098 0.000 1.569 394 M HN 0.444 nan 8.290 nan 0.000 0.431 395 E N 2.647 122.798 120.200 -0.080 0.000 2.165 395 E HA 0.189 4.539 4.350 -0.000 0.000 0.266 395 E C -0.399 176.154 176.600 -0.080 0.000 0.889 395 E CA -0.517 55.836 56.400 -0.078 0.000 0.756 395 E CB 1.290 30.957 29.700 -0.055 0.000 1.131 395 E HN 0.701 nan 8.360 nan 0.000 0.411 396 N N 2.597 121.245 118.700 -0.087 0.000 2.691 396 N HA -0.202 4.538 4.740 -0.000 0.000 0.277 396 N C -1.139 174.315 175.510 -0.093 0.000 1.029 396 N CA -0.001 52.999 53.050 -0.082 0.000 0.798 396 N CB -0.184 38.267 38.487 -0.060 0.000 0.922 396 N HN 0.121 nan 8.380 nan 0.000 0.562 397 V N 1.795 121.642 119.914 -0.112 0.000 2.481 397 V HA 0.415 4.534 4.120 -0.000 0.000 0.286 397 V C 0.700 176.693 176.094 -0.168 0.000 1.042 397 V CA -0.129 62.093 62.300 -0.131 0.000 0.928 397 V CB 1.899 33.647 31.823 -0.125 0.000 0.986 397 V HN 0.334 nan 8.190 nan 0.000 0.462 398 T N 3.675 118.094 114.554 -0.225 0.000 2.886 398 T HA 0.760 5.110 4.350 -0.000 0.000 0.292 398 T C -0.577 173.836 174.700 -0.478 0.000 1.012 398 T CA -0.356 61.537 62.100 -0.344 0.000 0.982 398 T CB 1.728 70.369 68.868 -0.378 0.000 1.018 398 T HN 0.951 nan 8.240 nan 0.000 0.451 399 A N 2.716 125.216 122.820 -0.532 0.000 2.374 399 A HA 0.844 5.163 4.320 -0.000 0.000 0.305 399 A C -1.349 175.901 177.584 -0.556 0.000 1.053 399 A CA -0.624 51.099 52.037 -0.525 0.000 0.726 399 A CB 0.734 19.500 19.000 -0.390 0.000 1.229 399 A HN 0.633 nan 8.150 nan 0.000 0.431 400 F N 0.161 120.011 119.950 -0.166 0.000 2.399 400 F HA 0.454 4.981 4.527 -0.000 0.000 0.328 400 F C 0.208 175.927 175.800 -0.135 0.000 1.084 400 F CA -0.571 57.372 58.000 -0.095 0.000 1.053 400 F CB 0.876 39.870 39.000 -0.009 0.000 1.209 400 F HN 0.650 nan 8.300 nan 0.000 0.502 401 W N 2.684 124.092 121.300 0.179 0.000 2.613 401 W HA 0.113 4.773 4.660 -0.000 0.000 0.342 401 W C 0.465 177.025 176.519 0.070 0.000 1.416 401 W CA 0.308 57.717 57.345 0.106 0.000 1.335 401 W CB -0.065 29.485 29.460 0.149 0.000 1.396 401 W HN 0.347 nan 8.180 nan 0.000 0.572 402 E N 3.172 123.504 120.200 0.221 0.000 2.227 402 E HA 0.158 4.508 4.350 -0.000 0.000 0.268 402 E C -0.252 176.481 176.600 0.221 0.000 0.990 402 E CA -0.570 55.921 56.400 0.150 0.000 0.856 402 E CB 0.800 30.505 29.700 0.008 0.000 1.159 402 E HN 0.281 nan 8.360 nan 0.000 0.401 403 E N 1.373 121.655 120.200 0.137 0.000 2.452 403 E HA 0.157 4.507 4.350 -0.000 0.000 0.261 403 E C 0.557 177.215 176.600 0.097 0.000 0.987 403 E CA 1.347 57.808 56.400 0.101 0.000 0.926 403 E CB 0.457 30.191 29.700 0.058 0.000 0.934 403 E HN 0.852 nan 8.360 nan 0.000 0.452 404 G N 4.189 113.016 108.800 0.045 0.000 2.377 404 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.250 404 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.250 404 G C 0.770 175.673 174.900 0.004 0.000 1.039 404 G CA 0.577 45.680 45.100 0.006 0.000 0.625 404 G HN 0.675 nan 8.290 nan 0.000 0.526 405 F N 2.183 122.093 119.950 -0.066 0.000 2.147 405 F HA 0.006 4.533 4.527 -0.000 0.000 0.301 405 F C 2.430 178.160 175.800 -0.116 0.000 1.084 405 F CA 2.480 60.433 58.000 -0.078 0.000 1.268 405 F CB -0.349 38.606 39.000 -0.076 0.000 1.009 405 F HN 0.238 nan 8.300 nan 0.000 0.486 406 G N -0.425 108.184 108.800 -0.318 0.000 2.625 406 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 406 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 406 G C 0.624 175.197 174.900 -0.544 0.000 1.132 406 G CA 0.280 44.926 45.100 -0.757 0.000 0.782 406 G HN 0.394 nan 8.290 nan 0.000 0.538 431 S N -0.095 115.677 115.700 0.120 0.000 2.402 431 S HA -0.215 4.255 4.470 -0.000 0.000 0.233 431 S C 1.549 176.075 174.600 -0.123 0.000 1.030 431 S CA 2.034 60.217 58.200 -0.029 0.000 1.003 431 S CB -0.437 62.711 63.200 -0.087 0.000 0.813 431 S HN 0.436 nan 8.310 nan 0.000 0.477 432 H N 0.772 119.821 119.070 -0.035 0.000 2.326 432 H HA 0.083 4.639 4.556 -0.000 0.000 0.301 432 H C 2.008 177.285 175.328 -0.085 0.000 1.081 432 H CA 1.401 57.414 56.048 -0.059 0.000 1.334 432 H CB -0.205 29.514 29.762 -0.071 0.000 1.385 432 H HN 0.232 nan 8.280 nan 0.000 0.504 433 L N -0.489 120.699 121.223 -0.058 0.000 2.129 433 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 433 L C 2.135 179.003 176.870 -0.004 0.000 1.087 433 L CA 0.982 55.701 54.840 -0.202 0.000 0.757 433 L CB -0.391 41.151 42.059 -0.861 0.000 0.896 433 L HN 0.483 nan 8.230 nan 0.000 0.434 434 C N -1.505 117.812 119.300 0.028 0.000 2.485 434 C HA -0.007 4.453 4.460 -0.000 0.000 0.278 434 C C 2.569 177.581 174.990 0.036 0.000 1.356 434 C CA -0.346 58.732 59.018 0.100 0.000 1.747 434 C CB -0.433 27.365 27.740 0.097 0.000 2.001 434 C HN 0.374 nan 8.230 nan 0.000 0.501 435 L N 1.094 122.317 121.223 -0.000 0.000 1.976 435 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 435 L C 2.491 179.359 176.870 -0.003 0.000 1.071 435 L CA 1.935 56.764 54.840 -0.017 0.000 0.746 435 L CB -0.911 41.122 42.059 -0.043 0.000 0.890 435 L HN 0.159 nan 8.230 nan 0.000 0.432 436 V N 0.173 120.100 119.914 0.021 0.000 3.078 436 V HA 0.028 4.148 4.120 -0.000 0.000 0.265 436 V C 1.302 177.397 176.094 0.002 0.000 1.122 436 V CA 0.901 63.214 62.300 0.022 0.000 1.141 436 V CB -1.511 30.340 31.823 0.047 0.000 0.735 436 V HN 0.747 nan 8.190 nan 0.000 0.498 437 G N 1.848 110.648 108.800 -0.001 0.000 2.417 437 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.291 437 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.291 437 G C -0.296 174.604 174.900 -0.001 0.000 1.094 437 G CA 0.017 45.064 45.100 -0.088 0.000 1.146 437 G HN 0.524 nan 8.290 nan 0.000 0.519 438 N N 1.437 120.280 118.700 0.239 0.000 2.362 438 N HA 0.499 5.238 4.740 -0.000 0.000 0.298 438 N C -2.721 173.159 175.510 0.617 0.000 1.048 438 N CA -1.444 51.843 53.050 0.395 0.000 0.858 438 N CB 2.712 41.417 38.487 0.364 0.000 1.218 438 N HN 0.170 nan 8.380 nan 0.000 0.488 439 P HA 0.008 nan 4.420 nan 0.000 0.271 439 P C 0.707 178.070 177.300 0.104 0.000 1.216 439 P CA -0.174 63.067 63.100 0.233 0.000 0.776 439 P CB 1.400 33.134 31.700 0.057 0.000 0.881 440 V N 3.600 123.392 119.914 -0.203 0.000 2.825 440 V HA 0.140 4.260 4.120 -0.000 0.000 0.246 440 V C 0.586 176.577 176.094 -0.171 0.000 1.068 440 V CA 1.107 63.216 62.300 -0.317 0.000 1.088 440 V CB -0.219 31.168 31.823 -0.726 0.000 0.733 440 V HN 0.319 nan 8.190 nan 0.000 0.468 441 L N 0.807 121.905 121.223 -0.209 0.000 2.408 441 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 441 L C -0.636 176.133 176.870 -0.168 0.000 0.986 441 L CA -0.350 54.400 54.840 -0.150 0.000 0.820 441 L CB 2.074 44.038 42.059 -0.158 0.000 1.303 441 L HN -0.080 nan 8.230 nan 0.000 0.411 442 K N 2.646 122.983 120.400 -0.104 0.000 2.471 442 K HA 0.359 4.679 4.320 -0.000 0.000 0.252 442 K C -0.741 175.813 176.600 -0.077 0.000 0.938 442 K CA -0.616 55.612 56.287 -0.099 0.000 0.796 442 K CB 1.198 33.671 32.500 -0.044 0.000 1.161 442 K HN 0.652 nan 8.250 nan 0.000 0.425 443 N N 2.542 121.186 118.700 -0.093 0.000 2.738 443 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 443 N C -0.610 174.847 175.510 -0.089 0.000 1.047 443 N CA 0.773 53.776 53.050 -0.077 0.000 0.707 443 N CB -0.852 37.607 38.487 -0.047 0.000 0.937 443 N HN 0.486 nan 8.380 nan 0.000 0.545 444 I N 0.928 121.433 120.570 -0.110 0.000 2.352 444 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 444 I C 0.624 176.639 176.117 -0.170 0.000 1.036 444 I CA 0.069 61.293 61.300 -0.127 0.000 1.336 444 I CB 0.584 38.513 38.000 -0.118 0.000 1.407 444 I HN 0.032 nan 8.210 nan 0.000 0.497 445 N N 7.888 126.441 118.700 -0.245 0.000 2.314 445 N HA 0.729 5.469 4.740 -0.000 0.000 0.294 445 N C -1.006 174.117 175.510 -0.644 0.000 1.029 445 N CA -0.473 52.381 53.050 -0.327 0.000 0.845 445 N CB 2.951 41.284 38.487 -0.257 0.000 1.321 445 N HN 0.379 nan 8.380 nan 0.000 0.481 446 L N -0.174 120.740 121.223 -0.515 0.000 2.556 446 L HA 0.605 4.945 4.340 -0.000 0.000 0.257 446 L C -1.048 175.715 176.870 -0.179 0.000 0.955 446 L CA -0.867 53.589 54.840 -0.640 0.000 0.850 446 L CB 1.760 43.545 42.059 -0.457 0.000 1.398 446 L HN 0.389 nan 8.230 nan 0.000 0.412 447 N N 1.782 120.506 118.700 0.041 0.000 2.549 447 N HA 0.721 5.461 4.740 -0.000 0.000 0.281 447 N C -1.727 173.874 175.510 0.153 0.000 1.084 447 N CA -0.428 52.678 53.050 0.093 0.000 0.862 447 N CB 1.140 39.680 38.487 0.089 0.000 1.333 447 N HN 0.677 nan 8.380 nan 0.000 0.523 448 I N 2.435 123.071 120.570 0.109 0.000 2.378 448 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 448 I C 0.259 176.423 176.117 0.079 0.000 0.992 448 I CA -0.721 60.644 61.300 0.109 0.000 1.154 448 I CB 1.346 39.409 38.000 0.105 0.000 1.315 448 I HN 0.510 nan 8.210 nan 0.000 0.448 449 E N 5.134 125.377 120.200 0.071 0.000 2.349 449 E HA 0.203 4.553 4.350 -0.000 0.000 0.265 449 E C -0.224 176.409 176.600 0.056 0.000 1.064 449 E CA -0.792 55.642 56.400 0.056 0.000 0.886 449 E CB 1.065 30.793 29.700 0.048 0.000 1.036 449 E HN 0.312 nan 8.360 nan 0.000 0.413 450 K N 0.212 120.642 120.400 0.049 0.000 2.511 450 K HA -0.000 4.320 4.320 -0.000 0.000 0.277 450 K C 0.960 177.590 176.600 0.049 0.000 1.025 450 K CA 1.198 57.514 56.287 0.049 0.000 1.112 450 K CB -0.146 32.378 32.500 0.041 0.000 0.859 450 K HN 0.875 nan 8.250 nan 0.000 0.485 451 G N 1.897 110.731 108.800 0.057 0.000 2.179 451 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 451 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 451 G C -0.086 174.841 174.900 0.046 0.000 0.977 451 G CA 0.031 45.160 45.100 0.049 0.000 0.641 451 G HN 0.633 nan 8.290 nan 0.000 0.533 452 E N -0.370 119.864 120.200 0.057 0.000 2.280 452 E HA 0.601 4.951 4.350 -0.000 0.000 0.264 452 E C 0.053 176.698 176.600 0.074 0.000 1.064 452 E CA -0.632 55.804 56.400 0.060 0.000 0.900 452 E CB 0.998 30.737 29.700 0.066 0.000 1.123 452 E HN 0.193 nan 8.360 nan 0.000 0.418 453 M N 3.032 122.678 119.600 0.078 0.000 2.243 453 M HA 0.292 4.772 4.480 -0.000 0.000 0.324 453 M C -1.613 174.761 176.300 0.123 0.000 1.031 453 M CA -0.666 54.693 55.300 0.099 0.000 0.949 453 M CB 1.091 33.742 32.600 0.086 0.000 1.615 453 M HN 0.413 nan 8.290 nan 0.000 0.430 454 L N 4.429 125.737 121.223 0.141 0.000 2.272 454 L HA 0.625 4.965 4.340 -0.000 0.000 0.289 454 L C -0.595 176.384 176.870 0.182 0.000 1.032 454 L CA -0.261 54.677 54.840 0.164 0.000 0.810 454 L CB 1.431 43.590 42.059 0.166 0.000 1.205 454 L HN 0.882 nan 8.230 nan 0.000 0.422 455 A N 7.088 130.028 122.820 0.200 0.000 2.260 455 A HA 0.583 4.903 4.320 -0.000 0.000 0.308 455 A C -0.458 177.256 177.584 0.217 0.000 1.254 455 A CA -0.477 51.692 52.037 0.220 0.000 0.874 455 A CB 0.278 19.421 19.000 0.238 0.000 1.153 455 A HN 0.734 nan 8.150 nan 0.000 0.527 456 I N 2.719 123.411 120.570 0.204 0.000 2.330 456 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 456 I C 0.626 176.855 176.117 0.187 0.000 1.001 456 I CA -0.012 61.402 61.300 0.190 0.000 1.193 456 I CB 1.769 39.867 38.000 0.164 0.000 1.345 456 I HN 0.714 nan 8.210 nan 0.000 0.461 457 T N 3.605 118.271 114.554 0.187 0.000 2.645 457 T HA 0.946 5.296 4.350 -0.000 0.000 0.273 457 T C -0.351 174.443 174.700 0.156 0.000 0.960 457 T CA -0.060 62.146 62.100 0.175 0.000 1.051 457 T CB 1.936 70.921 68.868 0.194 0.000 1.366 457 T HN 0.923 nan 8.240 nan 0.000 0.536 458 G N 0.807 109.696 108.800 0.149 0.000 2.362 458 G HA2 0.366 4.326 3.960 -0.000 0.000 0.288 458 G HA3 0.366 4.326 3.960 -0.000 0.000 0.288 458 G C -0.562 174.418 174.900 0.134 0.000 1.305 458 G CA 0.067 45.241 45.100 0.124 0.000 0.910 458 G HN 1.352 nan 8.290 nan 0.000 0.518 459 S N -1.144 114.646 115.700 0.149 0.000 2.617 459 S HA 0.639 5.109 4.470 -0.000 0.000 0.269 459 S C 0.748 175.444 174.600 0.160 0.000 1.292 459 S CA 0.728 59.024 58.200 0.160 0.000 1.010 459 S CB 1.465 64.807 63.200 0.237 0.000 0.944 459 S HN 2.098 nan 8.310 nan 0.000 0.536 460 T N -0.244 114.390 114.554 0.133 0.000 2.916 460 T HA 0.437 4.787 4.350 -0.000 0.000 0.303 460 T C 1.401 176.176 174.700 0.125 0.000 1.025 460 T CA 0.665 62.834 62.100 0.115 0.000 1.142 460 T CB -0.554 68.367 68.868 0.088 0.000 0.947 460 T HN 2.226 nan 8.240 nan 0.000 0.544 461 G N 2.957 111.830 108.800 0.122 0.000 2.143 461 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 461 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 461 G C 0.785 175.766 174.900 0.136 0.000 0.991 461 G CA 0.766 45.946 45.100 0.133 0.000 0.689 461 G HN 1.695 nan 8.290 nan 0.000 0.522 462 S N -0.645 115.135 115.700 0.133 0.000 2.650 462 S HA 0.430 4.900 4.470 -0.000 0.000 0.219 462 S C 2.001 176.662 174.600 0.102 0.000 0.960 462 S CA 1.037 59.310 58.200 0.121 0.000 0.925 462 S CB 0.322 63.618 63.200 0.159 0.000 0.775 462 S HN 2.295 nan 8.310 nan 0.000 0.525 463 G N 1.572 110.434 108.800 0.104 0.000 2.157 463 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.239 463 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.239 463 G C 0.772 175.720 174.900 0.079 0.000 0.982 463 G CA 0.337 45.484 45.100 0.077 0.000 0.650 463 G HN 0.505 nan 8.290 nan 0.000 0.527 464 K N -0.315 120.145 120.400 0.101 0.000 2.015 464 K HA -0.138 4.182 4.320 -0.000 0.000 0.216 464 K C 2.555 179.223 176.600 0.113 0.000 1.052 464 K CA 2.107 58.460 56.287 0.110 0.000 0.937 464 K CB -0.504 32.071 32.500 0.125 0.000 0.719 464 K HN 0.335 nan 8.250 nan 0.000 0.446 465 T N 0.828 115.457 114.554 0.125 0.000 2.759 465 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 465 T C 2.119 176.885 174.700 0.110 0.000 1.042 465 T CA 1.449 63.632 62.100 0.138 0.000 1.140 465 T CB -0.176 68.776 68.868 0.140 0.000 0.864 465 T HN 0.162 nan 8.240 nan 0.000 0.455 466 S N 1.037 116.804 115.700 0.112 0.000 2.368 466 S HA -0.029 4.441 4.470 -0.000 0.000 0.225 466 S C 1.892 176.523 174.600 0.052 0.000 1.030 466 S CA 0.566 58.862 58.200 0.159 0.000 0.999 466 S CB -0.434 62.844 63.200 0.131 0.000 0.844 466 S HN 0.286 nan 8.310 nan 0.000 0.459 467 L N 1.411 122.647 121.223 0.023 0.000 2.079 467 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 467 L C 1.732 178.595 176.870 -0.011 0.000 1.081 467 L CA 1.567 56.402 54.840 -0.009 0.000 0.752 467 L CB -0.761 41.304 42.059 0.010 0.000 0.896 467 L HN 0.193 nan 8.230 nan 0.000 0.433 468 L N -1.197 120.036 121.223 0.016 0.000 2.072 468 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 468 L C 2.444 179.244 176.870 -0.118 0.000 1.079 468 L CA 1.471 56.299 54.840 -0.021 0.000 0.752 468 L CB -1.006 41.092 42.059 0.066 0.000 0.906 468 L HN 0.253 nan 8.230 nan 0.000 0.436 469 M N -1.353 118.198 119.600 -0.081 0.000 2.149 469 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 469 M C 2.317 178.576 176.300 -0.068 0.000 1.064 469 M CA 1.389 56.647 55.300 -0.070 0.000 1.102 469 M CB -1.149 31.528 32.600 0.128 0.000 1.369 469 M HN 0.231 nan 8.290 nan 0.000 0.408 470 L N 0.996 122.174 121.223 -0.075 0.000 1.989 470 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 470 L C 2.227 179.064 176.870 -0.056 0.000 1.071 470 L CA 1.780 56.562 54.840 -0.096 0.000 0.749 470 L CB -0.721 41.273 42.059 -0.108 0.000 0.890 470 L HN 0.199 nan 8.230 nan 0.000 0.431 471 I N -0.987 119.543 120.570 -0.066 0.000 2.335 471 I HA -0.315 3.854 4.170 -0.000 0.000 0.251 471 I C 2.099 178.184 176.117 -0.054 0.000 1.129 471 I CA 1.156 62.407 61.300 -0.081 0.000 1.402 471 I CB -0.330 37.552 38.000 -0.197 0.000 1.069 471 I HN 0.254 nan 8.210 nan 0.000 0.424 472 L N 0.496 121.661 121.223 -0.097 0.000 2.554 472 L HA 0.121 4.461 4.340 -0.000 0.000 0.226 472 L C 1.540 178.390 176.870 -0.033 0.000 1.137 472 L CA 0.545 55.331 54.840 -0.089 0.000 0.863 472 L CB -0.497 41.441 42.059 -0.201 0.000 0.985 472 L HN 0.507 nan 8.230 nan 0.000 0.451 473 G N 0.049 108.836 108.800 -0.021 0.000 2.147 473 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 473 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 473 G C 0.715 175.598 174.900 -0.030 0.000 1.005 473 G CA 0.271 45.359 45.100 -0.019 0.000 0.713 473 G HN 0.360 nan 8.290 nan 0.000 0.515 474 E N -1.436 118.746 120.200 -0.030 0.000 2.442 474 E HA 0.243 4.593 4.350 -0.000 0.000 0.195 474 E C 0.831 177.416 176.600 -0.025 0.000 1.030 474 E CA 0.281 56.687 56.400 0.010 0.000 0.869 474 E CB 0.490 30.227 29.700 0.061 0.000 0.857 474 E HN 0.543 nan 8.360 nan 0.000 0.505 475 L N 1.569 122.716 121.223 -0.127 0.000 2.401 475 L HA 0.249 4.589 4.340 -0.000 0.000 0.266 475 L C -0.874 175.866 176.870 -0.216 0.000 0.991 475 L CA -0.683 53.967 54.840 -0.317 0.000 0.818 475 L CB 1.836 43.557 42.059 -0.564 0.000 1.321 475 L HN -0.115 nan 8.230 nan 0.000 0.413 476 E N 3.624 123.700 120.200 -0.207 0.000 2.179 476 E HA 0.751 5.101 4.350 -0.000 0.000 0.275 476 E C -0.831 175.671 176.600 -0.163 0.000 0.945 476 E CA -1.087 55.229 56.400 -0.140 0.000 0.792 476 E CB 1.610 31.256 29.700 -0.090 0.000 1.125 476 E HN 0.738 nan 8.360 nan 0.000 0.397 477 A N 2.716 125.452 122.820 -0.139 0.000 2.492 477 A HA 0.152 4.472 4.320 -0.000 0.000 0.254 477 A C 0.636 178.145 177.584 -0.124 0.000 1.091 477 A CA -0.267 51.677 52.037 -0.154 0.000 0.768 477 A CB 0.350 19.278 19.000 -0.120 0.000 1.028 477 A HN 0.693 nan 8.150 nan 0.000 0.498 478 S N 1.576 117.178 115.700 -0.163 0.000 2.427 478 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 478 S C 0.673 175.243 174.600 -0.049 0.000 1.047 478 S CA 0.704 58.870 58.200 -0.056 0.000 0.953 478 S CB 0.029 63.248 63.200 0.033 0.000 0.824 478 S HN 0.844 nan 8.310 nan 0.000 0.502 479 E N -0.420 119.707 120.200 -0.121 0.000 2.249 479 E HA 0.603 4.953 4.350 -0.000 0.000 0.263 479 E C 0.021 176.564 176.600 -0.095 0.000 0.950 479 E CA -0.317 56.034 56.400 -0.081 0.000 0.827 479 E CB 1.776 31.429 29.700 -0.078 0.000 1.220 479 E HN 0.319 nan 8.360 nan 0.000 0.411 480 G N 0.375 109.134 108.800 -0.069 0.000 2.707 480 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 480 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 480 G C -1.049 173.814 174.900 -0.063 0.000 1.315 480 G CA -0.886 44.171 45.100 -0.071 0.000 0.832 480 G HN 0.381 nan 8.290 nan 0.000 0.573 481 I N 0.344 120.879 120.570 -0.058 0.000 2.433 481 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 481 I C 0.316 176.404 176.117 -0.048 0.000 1.001 481 I CA -0.764 60.505 61.300 -0.051 0.000 1.119 481 I CB 1.754 39.729 38.000 -0.042 0.000 1.289 481 I HN 0.439 nan 8.210 nan 0.000 0.438 482 I N 6.631 127.175 120.570 -0.043 0.000 2.382 482 I HA 0.375 4.545 4.170 -0.000 0.000 0.286 482 I C -0.530 175.569 176.117 -0.030 0.000 1.002 482 I CA -0.687 60.603 61.300 -0.016 0.000 1.135 482 I CB 1.165 39.169 38.000 0.007 0.000 1.288 482 I HN 0.424 nan 8.210 nan 0.000 0.448 483 K N 6.398 126.796 120.400 -0.003 0.000 2.358 483 K HA 0.615 4.935 4.320 -0.000 0.000 0.260 483 K C -1.103 175.518 176.600 0.036 0.000 0.956 483 K CA -0.766 55.497 56.287 -0.039 0.000 0.834 483 K CB 1.770 34.256 32.500 -0.023 0.000 1.102 483 K HN 0.703 nan 8.250 nan 0.000 0.431 484 H N -2.096 116.961 119.070 -0.021 0.000 2.981 484 H HA 0.284 4.840 4.556 -0.000 0.000 0.327 484 H C -0.930 174.388 175.328 -0.016 0.000 1.342 484 H CA -0.890 55.149 56.048 -0.015 0.000 1.123 484 H CB 1.315 31.068 29.762 -0.014 0.000 1.851 484 H HN 0.221 nan 8.280 nan 0.000 0.531 485 S N 0.914 116.714 115.700 0.167 0.000 2.945 485 S HA 0.433 4.903 4.470 -0.000 0.000 0.227 485 S C 1.235 175.899 174.600 0.106 0.000 1.353 485 S CA 0.482 58.726 58.200 0.073 0.000 1.236 485 S CB -1.056 62.176 63.200 0.054 0.000 1.069 485 S HN 1.131 nan 8.310 nan 0.000 0.509 486 G N 2.778 111.669 108.800 0.151 0.000 5.356 486 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.309 486 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.309 486 G C -0.032 174.922 174.900 0.090 0.000 1.451 486 G CA -0.160 44.987 45.100 0.078 0.000 0.978 486 G HN 0.641 nan 8.290 nan 0.000 0.771 487 R N 0.927 121.451 120.500 0.039 0.000 2.210 487 R HA 0.623 4.963 4.340 -0.000 0.000 0.338 487 R C -0.063 176.205 176.300 -0.052 0.000 1.062 487 R CA 0.078 56.177 56.100 -0.002 0.000 0.902 487 R CB 1.747 32.037 30.300 -0.017 0.000 1.050 487 R HN 1.135 nan 8.270 nan 0.000 0.461 488 V N -0.002 119.884 119.914 -0.047 0.000 2.914 488 V HA 0.627 4.746 4.120 -0.000 0.000 0.314 488 V C -0.748 175.301 176.094 -0.075 0.000 1.084 488 V CA -0.653 61.583 62.300 -0.107 0.000 0.963 488 V CB 2.264 34.039 31.823 -0.081 0.000 1.025 488 V HN 0.759 nan 8.190 nan 0.000 0.432 489 S N 4.529 120.140 115.700 -0.149 0.000 2.449 489 S HA 0.731 5.201 4.470 -0.000 0.000 0.310 489 S C -1.268 173.451 174.600 0.198 0.000 1.096 489 S CA -0.481 57.728 58.200 0.015 0.000 1.095 489 S CB 0.913 64.077 63.200 -0.061 0.000 1.007 489 S HN 1.062 nan 8.310 nan 0.000 0.474 490 F N 5.445 125.460 119.950 0.108 0.000 2.449 490 F HA 0.616 5.143 4.527 -0.000 0.000 0.342 490 F C -0.550 175.356 175.800 0.177 0.000 1.127 490 F CA -1.196 56.883 58.000 0.132 0.000 0.975 490 F CB 1.039 40.113 39.000 0.125 0.000 1.146 490 F HN 0.630 nan 8.300 nan 0.000 0.444 491 C N 7.410 126.467 119.300 -0.405 0.000 2.264 491 C HA 0.702 5.162 4.460 -0.000 0.000 0.322 491 C C 0.067 174.576 174.990 -0.803 0.000 1.210 491 C CA -0.283 58.450 59.018 -0.476 0.000 1.539 491 C CB -1.406 26.204 27.740 -0.215 0.000 2.167 491 C HN 0.931 nan 8.230 nan 0.000 0.463 492 S N 4.383 119.558 115.700 -0.875 0.000 2.632 492 S HA 0.224 4.694 4.470 -0.000 0.000 0.267 492 S C 0.931 175.471 174.600 -0.101 0.000 1.276 492 S CA -0.315 57.548 58.200 -0.562 0.000 0.998 492 S CB 0.980 64.120 63.200 -0.101 0.000 0.953 492 S HN 0.880 nan 8.310 nan 0.000 0.547 493 Q N -0.410 119.439 119.800 0.082 0.000 2.030 493 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 493 Q C 0.153 176.267 176.000 0.191 0.000 0.986 493 Q CA 1.239 57.119 55.803 0.129 0.000 0.843 493 Q CB -0.158 28.682 28.738 0.170 0.000 0.904 493 Q HN 0.726 nan 8.270 nan 0.000 0.420 494 F N 1.460 121.476 119.950 0.109 0.000 2.533 494 F HA 0.064 4.591 4.527 -0.000 0.000 0.378 494 F C -0.451 175.438 175.800 0.148 0.000 1.070 494 F CA -0.317 57.765 58.000 0.136 0.000 1.172 494 F CB 0.585 39.678 39.000 0.154 0.000 1.085 494 F HN -0.226 nan 8.300 nan 0.000 0.552 495 S N 8.375 123.794 115.700 -0.469 0.000 2.437 495 S HA 0.079 4.549 4.470 -0.000 0.000 0.304 495 S C -0.383 173.717 174.600 -0.833 0.000 1.167 495 S CA -0.546 57.320 58.200 -0.556 0.000 1.106 495 S CB -0.415 62.542 63.200 -0.405 0.000 1.099 495 S HN 0.638 nan 8.310 nan 0.000 0.524 496 W N 3.645 124.569 121.300 -0.625 0.000 2.381 496 W HA 0.668 5.328 4.660 -0.000 0.000 0.329 496 W C -1.142 175.211 176.519 -0.277 0.000 1.157 496 W CA -1.244 55.825 57.345 -0.460 0.000 1.240 496 W CB 0.151 29.520 29.460 -0.150 0.000 1.199 496 W HN 0.179 nan 8.180 nan 0.000 0.579 497 I N 5.022 125.598 120.570 0.011 0.000 2.478 497 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 497 I C -0.014 176.114 176.117 0.019 0.000 1.042 497 I CA -1.404 59.849 61.300 -0.079 0.000 1.067 497 I CB 1.858 39.791 38.000 -0.111 0.000 1.233 497 I HN 0.363 nan 8.210 nan 0.000 0.431 498 M N 6.834 126.415 119.600 -0.032 0.000 2.288 498 M HA 0.390 4.870 4.480 -0.000 0.000 0.334 498 M C -2.238 174.026 176.300 -0.059 0.000 1.150 498 M CA -2.170 53.088 55.300 -0.070 0.000 1.118 498 M CB 0.252 32.700 32.600 -0.254 0.000 1.501 498 M HN 0.093 nan 8.290 nan 0.000 0.462 499 P HA 0.258 nan 4.420 nan 0.000 0.262 499 P C 0.091 177.378 177.300 -0.022 0.000 1.182 499 P CA 0.648 63.733 63.100 -0.025 0.000 0.761 499 P CB 0.272 31.966 31.700 -0.010 0.000 0.795 500 G N 1.234 110.019 108.800 -0.026 0.000 2.359 500 G HA2 0.217 4.177 3.960 -0.000 0.000 0.303 500 G HA3 0.217 4.177 3.960 -0.000 0.000 0.303 500 G C -0.558 174.323 174.900 -0.033 0.000 1.293 500 G CA -0.278 44.811 45.100 -0.019 0.000 0.964 500 G HN 0.645 nan 8.290 nan 0.000 0.531 501 T N -1.127 113.409 114.554 -0.029 0.000 2.813 501 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 501 T C 1.931 176.617 174.700 -0.023 0.000 1.036 501 T CA 0.250 62.331 62.100 -0.032 0.000 1.044 501 T CB 0.856 69.704 68.868 -0.033 0.000 0.993 501 T HN 0.688 nan 8.240 nan 0.000 0.535 502 I N 0.558 121.125 120.570 -0.005 0.000 2.194 502 I HA -0.167 4.003 4.170 -0.000 0.000 0.246 502 I C 2.829 178.970 176.117 0.040 0.000 1.093 502 I CA 1.665 62.978 61.300 0.022 0.000 1.355 502 I CB -0.416 37.631 38.000 0.077 0.000 1.046 502 I HN 0.799 nan 8.210 nan 0.000 0.413 503 K N 1.214 121.636 120.400 0.036 0.000 2.057 503 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 503 K C 1.947 178.505 176.600 -0.071 0.000 1.050 503 K CA 1.576 57.861 56.287 -0.002 0.000 0.935 503 K CB -0.027 32.390 32.500 -0.139 0.000 0.715 503 K HN 0.332 nan 8.250 nan 0.000 0.439 504 E N 0.413 120.579 120.200 -0.056 0.000 2.110 504 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 504 E C 1.916 178.555 176.600 0.065 0.000 0.988 504 E CA 0.945 57.339 56.400 -0.010 0.000 0.804 504 E CB -0.039 29.667 29.700 0.010 0.000 0.745 504 E HN 0.357 nan 8.360 nan 0.000 0.458 505 N N 0.535 119.247 118.700 0.020 0.000 2.223 505 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 505 N C 1.868 177.382 175.510 0.007 0.000 1.016 505 N CA 0.939 53.983 53.050 -0.011 0.000 0.863 505 N CB 0.024 38.453 38.487 -0.098 0.000 0.983 505 N HN 0.210 nan 8.380 nan 0.000 0.429 506 I N 1.379 121.959 120.570 0.017 0.000 2.277 506 I HA -0.144 4.026 4.170 -0.000 0.000 0.243 506 I C 1.951 178.060 176.117 -0.013 0.000 1.094 506 I CA 0.770 62.083 61.300 0.021 0.000 1.393 506 I CB -0.137 37.932 38.000 0.116 0.000 1.078 506 I HN 0.064 nan 8.210 nan 0.000 0.417 507 I N -1.454 119.059 120.570 -0.096 0.000 3.749 507 I HA 0.063 4.233 4.170 -0.000 0.000 0.314 507 I C 0.495 176.656 176.117 0.074 0.000 1.278 507 I CA -0.434 60.781 61.300 -0.143 0.000 1.158 507 I CB -0.656 37.200 38.000 -0.239 0.000 1.018 507 I HN -0.072 nan 8.210 nan 0.000 0.435 508 F N 4.408 124.372 119.950 0.022 0.000 2.433 508 F HA 0.238 4.765 4.527 -0.000 0.000 0.398 508 F C 1.393 177.265 175.800 0.121 0.000 1.002 508 F CA 0.953 59.000 58.000 0.078 0.000 1.053 508 F CB -0.519 38.557 39.000 0.127 0.000 0.928 508 F HN 0.500 nan 8.300 nan 0.000 0.529 509 G N 3.562 112.081 108.800 -0.468 0.000 2.162 509 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.260 509 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.260 509 G C -0.342 174.462 174.900 -0.160 0.000 0.976 509 G CA 0.100 44.919 45.100 -0.468 0.000 0.655 509 G HN 0.842 nan 8.290 nan 0.000 0.533 510 V N 0.743 120.646 119.914 -0.019 0.000 2.960 510 V HA 0.763 4.883 4.120 -0.000 0.000 0.315 510 V C 0.866 177.048 176.094 0.146 0.000 1.087 510 V CA -0.204 62.154 62.300 0.096 0.000 0.982 510 V CB 2.022 33.987 31.823 0.236 0.000 1.039 510 V HN 0.962 nan 8.190 nan 0.000 0.437 511 S N 2.251 118.036 115.700 0.142 0.000 2.549 511 S HA 0.365 4.835 4.470 -0.000 0.000 0.279 511 S C -0.667 174.080 174.600 0.245 0.000 1.321 511 S CA -0.208 58.078 58.200 0.143 0.000 1.054 511 S CB 0.227 63.476 63.200 0.081 0.000 0.899 511 S HN 0.630 nan 8.310 nan 0.000 0.497 512 Y N 2.185 122.530 120.300 0.075 0.000 2.425 512 Y HA 0.348 4.898 4.550 -0.000 0.000 0.331 512 Y C -0.013 175.951 175.900 0.107 0.000 1.157 512 Y CA -0.201 57.943 58.100 0.073 0.000 1.372 512 Y CB 0.641 39.075 38.460 -0.044 0.000 1.253 512 Y HN 0.834 nan 8.280 nan 0.000 0.536 513 D N 5.337 125.435 120.400 -0.502 0.000 2.402 513 D HA 0.078 4.718 4.640 -0.000 0.000 0.252 513 D C 0.610 176.531 176.300 -0.631 0.000 1.294 513 D CA -0.275 53.452 54.000 -0.454 0.000 0.948 513 D CB 1.175 41.892 40.800 -0.139 0.000 1.202 513 D HN 0.802 nan 8.370 nan 0.000 0.561 514 E N 3.013 122.739 120.200 -0.789 0.000 2.086 514 E HA -0.275 4.075 4.350 -0.000 0.000 0.205 514 E C 0.909 177.596 176.600 0.144 0.000 1.027 514 E CA 1.855 58.066 56.400 -0.314 0.000 0.830 514 E CB -0.195 29.470 29.700 -0.058 0.000 0.751 514 E HN 0.702 nan 8.360 nan 0.000 0.456 515 Y N -0.882 119.399 120.300 -0.032 0.000 2.314 515 Y HA -0.031 4.518 4.550 -0.000 0.000 0.293 515 Y C 2.704 178.625 175.900 0.034 0.000 1.129 515 Y CA 0.595 58.703 58.100 0.012 0.000 1.201 515 Y CB -0.067 38.389 38.460 -0.008 0.000 0.999 515 Y HN 0.061 nan 8.280 nan 0.000 0.541 516 R N 0.073 120.685 120.500 0.187 0.000 2.066 516 R HA -0.223 4.117 4.340 -0.000 0.000 0.232 516 R C 2.233 178.718 176.300 0.309 0.000 1.131 516 R CA 1.555 57.751 56.100 0.159 0.000 0.955 516 R CB -0.695 29.623 30.300 0.031 0.000 0.851 516 R HN 0.322 nan 8.270 nan 0.000 0.432 517 Y N 1.655 122.138 120.300 0.305 0.000 2.053 517 Y HA -0.258 4.292 4.550 -0.000 0.000 0.277 517 Y C 1.894 177.890 175.900 0.159 0.000 1.159 517 Y CA 2.065 60.320 58.100 0.258 0.000 1.125 517 Y CB -0.157 38.406 38.460 0.172 0.000 0.969 517 Y HN -0.021 nan 8.280 nan 0.000 0.492 518 K N -0.623 119.813 120.400 0.059 0.000 2.103 518 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 518 K C 2.558 179.108 176.600 -0.083 0.000 1.048 518 K CA 1.504 57.755 56.287 -0.060 0.000 0.930 518 K CB -0.403 32.141 32.500 0.074 0.000 0.716 518 K HN 0.293 nan 8.250 nan 0.000 0.444 519 S N 0.301 115.994 115.700 -0.011 0.000 2.368 519 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 519 S C 1.959 176.533 174.600 -0.044 0.000 1.029 519 S CA 0.934 59.121 58.200 -0.022 0.000 0.988 519 S CB -0.045 63.161 63.200 0.010 0.000 0.838 519 S HN 0.075 nan 8.310 nan 0.000 0.462 520 V N 1.372 121.270 119.914 -0.026 0.000 2.323 520 V HA -0.081 4.039 4.120 -0.000 0.000 0.244 520 V C 2.485 178.519 176.094 -0.098 0.000 1.041 520 V CA 1.595 63.880 62.300 -0.026 0.000 1.025 520 V CB -0.705 31.174 31.823 0.094 0.000 0.656 520 V HN 0.394 nan 8.190 nan 0.000 0.451 521 V N 0.257 120.039 119.914 -0.219 0.000 2.324 521 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 521 V C 2.456 178.465 176.094 -0.142 0.000 1.060 521 V CA 2.585 64.736 62.300 -0.247 0.000 1.042 521 V CB -0.655 30.907 31.823 -0.435 0.000 0.650 521 V HN 0.593 nan 8.190 nan 0.000 0.450 522 K N 0.105 120.433 120.400 -0.120 0.000 2.031 522 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 522 K C 2.169 178.731 176.600 -0.063 0.000 1.049 522 K CA 1.443 57.680 56.287 -0.083 0.000 0.939 522 K CB -0.306 32.151 32.500 -0.072 0.000 0.717 522 K HN 0.404 nan 8.250 nan 0.000 0.438 523 A N 0.528 123.312 122.820 -0.060 0.000 2.015 523 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 523 A C 2.041 179.608 177.584 -0.029 0.000 1.163 523 A CA 1.327 53.335 52.037 -0.048 0.000 0.646 523 A CB -0.625 18.341 19.000 -0.056 0.000 0.806 523 A HN 0.543 nan 8.150 nan 0.000 0.448 524 C N -0.185 119.097 119.300 -0.031 0.000 2.573 524 C HA 0.153 4.613 4.460 -0.000 0.000 0.273 524 C C 0.456 175.445 174.990 -0.002 0.000 1.346 524 C CA 0.005 59.020 59.018 -0.005 0.000 1.702 524 C CB -1.245 26.481 27.740 -0.023 0.000 1.751 524 C HN 0.681 nan 8.230 nan 0.000 0.583 525 Q N -0.774 119.015 119.800 -0.017 0.000 2.475 525 Q HA -0.205 4.135 4.340 -0.000 0.000 0.280 525 Q C 0.595 176.574 176.000 -0.034 0.000 1.234 525 Q CA 0.697 56.490 55.803 -0.018 0.000 0.873 525 Q CB -2.015 26.730 28.738 0.012 0.000 1.256 525 Q HN 0.660 nan 8.270 nan 0.000 0.475 526 L N -0.861 120.329 121.223 -0.055 0.000 2.477 526 L HA -0.038 4.302 4.340 -0.000 0.000 0.220 526 L C 2.238 179.058 176.870 -0.084 0.000 1.106 526 L CA 0.276 55.076 54.840 -0.066 0.000 0.851 526 L CB -0.048 41.971 42.059 -0.066 0.000 0.994 526 L HN 0.102 nan 8.230 nan 0.000 0.462 527 Q N 0.764 120.515 119.800 -0.082 0.000 2.077 527 Q HA -0.265 4.074 4.340 -0.000 0.000 0.206 527 Q C 2.091 178.029 176.000 -0.103 0.000 0.989 527 Q CA 1.934 57.687 55.803 -0.082 0.000 0.853 527 Q CB -0.156 28.541 28.738 -0.068 0.000 0.907 527 Q HN 0.425 nan 8.270 nan 0.000 0.418 528 Q N 0.078 119.821 119.800 -0.095 0.000 2.181 528 Q HA -0.132 4.208 4.340 -0.000 0.000 0.205 528 Q C 1.620 177.513 176.000 -0.177 0.000 0.980 528 Q CA 1.557 57.295 55.803 -0.108 0.000 0.862 528 Q CB -0.028 28.667 28.738 -0.071 0.000 0.905 528 Q HN 0.429 nan 8.270 nan 0.000 0.429 529 D N 0.040 120.321 120.400 -0.198 0.000 2.110 529 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 529 D C 1.926 177.841 176.300 -0.641 0.000 0.975 529 D CA 1.176 54.976 54.000 -0.334 0.000 0.839 529 D CB -0.099 40.596 40.800 -0.175 0.000 0.996 529 D HN 0.414 nan 8.370 nan 0.000 0.464 530 I N -0.750 119.600 120.570 -0.368 0.000 2.676 530 I HA -0.079 4.091 4.170 -0.000 0.000 0.259 530 I C 2.200 178.134 176.117 -0.306 0.000 1.194 530 I CA 1.052 62.170 61.300 -0.304 0.000 1.473 530 I CB -0.502 37.489 38.000 -0.014 0.000 1.096 530 I HN -0.193 nan 8.210 nan 0.000 0.443 531 T N 1.139 115.535 114.554 -0.265 0.000 3.007 531 T HA -0.044 4.306 4.350 -0.000 0.000 0.270 531 T C 1.634 176.213 174.700 -0.202 0.000 1.107 531 T CA 1.332 63.330 62.100 -0.170 0.000 1.118 531 T CB -0.252 68.542 68.868 -0.123 0.000 0.889 531 T HN 0.485 nan 8.240 nan 0.000 0.506 532 K N -0.210 119.947 120.400 -0.404 0.000 2.432 532 K HA 0.152 4.472 4.320 -0.000 0.000 0.196 532 K C -0.042 176.514 176.600 -0.074 0.000 1.038 532 K CA 0.310 56.416 56.287 -0.301 0.000 0.986 532 K CB 0.164 32.421 32.500 -0.405 0.000 0.782 532 K HN 0.423 nan 8.250 nan 0.000 0.485 533 F N -0.294 119.653 119.950 -0.005 0.000 2.421 533 F HA 0.276 4.803 4.527 -0.000 0.000 0.337 533 F C 1.457 177.256 175.800 -0.002 0.000 1.105 533 F CA -1.248 56.749 58.000 -0.005 0.000 1.049 533 F CB 1.348 40.344 39.000 -0.007 0.000 1.139 533 F HN -0.124 nan 8.300 nan 0.000 0.479 534 A N 1.704 124.640 122.820 0.193 0.000 1.892 534 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 534 A C 1.669 179.305 177.584 0.088 0.000 1.188 534 A CA 1.667 53.765 52.037 0.101 0.000 0.631 534 A CB -0.319 18.720 19.000 0.064 0.000 0.822 534 A HN 0.710 nan 8.150 nan 0.000 0.447 535 E N -0.055 120.203 120.200 0.096 0.000 2.444 535 E HA 0.121 4.471 4.350 -0.000 0.000 0.191 535 E C 0.538 177.199 176.600 0.103 0.000 1.041 535 E CA 0.129 56.572 56.400 0.072 0.000 0.883 535 E CB -0.226 29.497 29.700 0.038 0.000 1.024 535 E HN 0.722 nan 8.360 nan 0.000 0.470 536 Q N 0.276 120.172 119.800 0.160 0.000 1.922 536 Q HA -0.342 3.998 4.340 -0.000 0.000 0.422 536 Q C 0.971 177.092 176.000 0.203 0.000 0.813 536 Q CA 1.741 57.650 55.803 0.176 0.000 0.816 536 Q CB -1.234 27.559 28.738 0.093 0.000 3.720 536 Q HN 0.151 nan 8.270 nan 0.000 0.796 537 D N 0.599 121.088 120.400 0.149 0.000 2.360 537 D HA -0.195 4.445 4.640 -0.000 0.000 0.192 537 D C 1.003 177.358 176.300 0.090 0.000 1.025 537 D CA 2.297 56.382 54.000 0.141 0.000 0.903 537 D CB -0.501 40.389 40.800 0.149 0.000 0.900 537 D HN 0.433 nan 8.370 nan 0.000 0.452 538 N N -1.394 117.342 118.700 0.061 0.000 2.251 538 N HA 0.066 4.806 4.740 -0.000 0.000 0.217 538 N C -0.572 174.940 175.510 0.005 0.000 1.124 538 N CA -0.091 52.967 53.050 0.014 0.000 0.843 538 N CB 0.766 39.251 38.487 -0.002 0.000 1.024 538 N HN -0.090 nan 8.380 nan 0.000 0.501 539 T N 1.102 115.669 114.554 0.020 0.000 2.902 539 T HA 0.056 4.406 4.350 -0.000 0.000 0.301 539 T C 0.414 175.071 174.700 -0.073 0.000 1.012 539 T CA 0.008 62.079 62.100 -0.048 0.000 1.151 539 T CB 1.136 69.932 68.868 -0.120 0.000 0.946 539 T HN -0.162 nan 8.240 nan 0.000 0.542 540 V N 5.832 125.695 119.914 -0.085 0.000 2.461 540 V HA 0.265 4.384 4.120 -0.000 0.000 0.275 540 V C 0.326 176.359 176.094 -0.101 0.000 1.047 540 V CA -0.443 61.812 62.300 -0.075 0.000 0.955 540 V CB 0.516 32.304 31.823 -0.058 0.000 0.988 540 V HN 0.647 nan 8.190 nan 0.000 0.471 541 L N 4.673 125.844 121.223 -0.087 0.000 2.295 541 L HA 0.620 4.960 4.340 -0.000 0.000 0.285 541 L C 1.051 177.883 176.870 -0.064 0.000 1.035 541 L CA -0.336 54.450 54.840 -0.091 0.000 0.806 541 L CB 1.253 43.258 42.059 -0.090 0.000 1.214 541 L HN 0.733 nan 8.230 nan 0.000 0.426 542 G N 1.106 109.871 108.800 -0.059 0.000 2.636 542 G HA2 0.144 4.104 3.960 -0.000 0.000 0.246 542 G HA3 0.144 4.104 3.960 -0.000 0.000 0.246 542 G C -0.130 174.754 174.900 -0.026 0.000 1.216 542 G CA -0.377 44.701 45.100 -0.037 0.000 0.854 542 G HN 0.746 nan 8.290 nan 0.000 0.572 543 E N -0.480 119.714 120.200 -0.009 0.000 2.608 543 E HA 0.280 4.630 4.350 -0.000 0.000 0.259 543 E C 1.519 178.132 176.600 0.022 0.000 0.951 543 E CA 1.461 57.868 56.400 0.011 0.000 0.945 543 E CB -0.103 29.611 29.700 0.024 0.000 0.916 543 E HN 1.422 nan 8.360 nan 0.000 0.477 544 G N 2.920 111.741 108.800 0.035 0.000 2.245 544 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.264 544 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.264 544 G C 0.921 175.807 174.900 -0.023 0.000 0.985 544 G CA 0.468 45.590 45.100 0.036 0.000 0.625 544 G HN 1.777 nan 8.290 nan 0.000 0.536 545 G N -1.213 107.562 108.800 -0.041 0.000 2.393 545 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.299 545 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.299 545 G C 1.079 175.945 174.900 -0.057 0.000 0.990 545 G CA 0.777 45.837 45.100 -0.067 0.000 1.118 545 G HN 1.443 nan 8.290 nan 0.000 0.513 546 V N 0.355 120.248 119.914 -0.035 0.000 2.667 546 V HA -0.092 4.028 4.120 -0.000 0.000 0.252 546 V C 2.786 178.868 176.094 -0.019 0.000 1.065 546 V CA 2.720 65.011 62.300 -0.014 0.000 1.083 546 V CB -0.103 31.721 31.823 0.002 0.000 0.692 546 V HN 0.946 nan 8.190 nan 0.000 0.468 547 T N -2.820 111.712 114.554 -0.035 0.000 3.107 547 T HA 0.189 4.539 4.350 -0.000 0.000 0.249 547 T C 0.495 175.178 174.700 -0.028 0.000 1.096 547 T CA -0.123 61.959 62.100 -0.031 0.000 1.012 547 T CB -0.135 68.707 68.868 -0.045 0.000 0.977 547 T HN 0.068 nan 8.240 nan 0.000 0.527 548 L N 3.179 124.379 121.223 -0.039 0.000 2.466 548 L HA 0.472 4.812 4.340 -0.000 0.000 0.257 548 L C 1.034 177.887 176.870 -0.027 0.000 1.189 548 L CA -0.253 54.575 54.840 -0.021 0.000 0.813 548 L CB 1.067 43.100 42.059 -0.043 0.000 1.118 548 L HN 0.468 nan 8.230 nan 0.000 0.471 549 S N -0.415 115.268 115.700 -0.028 0.000 2.624 549 S HA 0.342 4.812 4.470 -0.000 0.000 0.263 549 S C 1.179 175.681 174.600 -0.163 0.000 1.287 549 S CA -0.158 58.006 58.200 -0.060 0.000 0.990 549 S CB 0.872 64.047 63.200 -0.041 0.000 0.950 549 S HN 0.753 nan 8.310 nan 0.000 0.561 550 G N 0.519 109.188 108.800 -0.219 0.000 2.422 550 G HA2 0.038 3.998 3.960 -0.000 0.000 0.218 550 G HA3 0.038 3.998 3.960 -0.000 0.000 0.218 550 G C 1.347 175.652 174.900 -0.992 0.000 1.146 550 G CA 0.539 45.315 45.100 -0.540 0.000 0.769 550 G HN 0.996 nan 8.290 nan 0.000 0.547 551 G N 0.264 108.661 108.800 -0.672 0.000 2.418 551 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 551 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 551 G C 1.790 176.525 174.900 -0.275 0.000 1.158 551 G CA 1.111 45.952 45.100 -0.432 0.000 0.771 551 G HN 0.505 nan 8.290 nan 0.000 0.545 552 Q N -0.266 119.418 119.800 -0.193 0.000 2.050 552 Q HA -0.036 4.303 4.340 -0.000 0.000 0.202 552 Q C 2.838 178.743 176.000 -0.159 0.000 0.980 552 Q CA 1.014 56.748 55.803 -0.116 0.000 0.840 552 Q CB -0.152 28.566 28.738 -0.034 0.000 0.898 552 Q HN 0.381 nan 8.270 nan 0.000 0.424 553 R N -0.008 120.357 120.500 -0.225 0.000 2.096 553 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 553 R C 2.235 178.364 176.300 -0.285 0.000 1.127 553 R CA 1.129 57.079 56.100 -0.250 0.000 0.968 553 R CB -0.283 29.856 30.300 -0.269 0.000 0.861 553 R HN 0.210 nan 8.270 nan 0.000 0.440 554 A N 1.047 123.669 122.820 -0.329 0.000 1.930 554 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 554 A C 2.064 179.530 177.584 -0.197 0.000 1.175 554 A CA 0.972 52.853 52.037 -0.261 0.000 0.627 554 A CB -0.271 18.591 19.000 -0.230 0.000 0.815 554 A HN 0.201 nan 8.150 nan 0.000 0.443 555 R N -0.510 119.898 120.500 -0.154 0.000 2.081 555 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 555 R C 1.975 178.208 176.300 -0.112 0.000 1.131 555 R CA 1.580 57.622 56.100 -0.096 0.000 0.960 555 R CB -0.484 29.784 30.300 -0.053 0.000 0.856 555 R HN 0.558 nan 8.270 nan 0.000 0.436 556 I N 0.064 120.553 120.570 -0.134 0.000 2.226 556 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 556 I C 2.624 178.619 176.117 -0.202 0.000 1.100 556 I CA 1.240 62.457 61.300 -0.138 0.000 1.374 556 I CB -0.287 37.629 38.000 -0.140 0.000 1.057 556 I HN 0.175 nan 8.210 nan 0.000 0.413 557 S N 0.757 116.291 115.700 -0.277 0.000 2.387 557 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 557 S C 2.079 176.523 174.600 -0.261 0.000 1.026 557 S CA 0.745 58.717 58.200 -0.379 0.000 0.972 557 S CB -0.167 62.762 63.200 -0.452 0.000 0.814 557 S HN 0.378 nan 8.310 nan 0.000 0.477 558 L N 1.042 122.149 121.223 -0.194 0.000 2.046 558 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 558 L C 2.748 179.576 176.870 -0.069 0.000 1.077 558 L CA 1.693 56.452 54.840 -0.135 0.000 0.747 558 L CB -1.072 40.908 42.059 -0.131 0.000 0.896 558 L HN 0.488 nan 8.230 nan 0.000 0.432 559 A N -0.033 122.751 122.820 -0.061 0.000 1.902 559 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 559 A C 2.385 180.006 177.584 0.062 0.000 1.181 559 A CA 1.772 53.807 52.037 -0.004 0.000 0.623 559 A CB -0.660 18.325 19.000 -0.025 0.000 0.818 559 A HN 0.464 nan 8.150 nan 0.000 0.443 560 R N -0.303 120.199 120.500 0.004 0.000 2.096 560 R HA -0.171 4.169 4.340 -0.000 0.000 0.240 560 R C 2.268 178.653 176.300 0.141 0.000 1.139 560 R CA 1.740 57.872 56.100 0.052 0.000 0.952 560 R CB -0.452 29.788 30.300 -0.101 0.000 0.854 560 R HN 0.438 nan 8.270 nan 0.000 0.436 561 A N 0.054 122.921 122.820 0.078 0.000 1.930 561 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 561 A C 2.225 179.969 177.584 0.267 0.000 1.175 561 A CA 1.408 53.544 52.037 0.164 0.000 0.627 561 A CB -0.265 18.793 19.000 0.096 0.000 0.815 561 A HN 0.255 nan 8.150 nan 0.000 0.443 562 V N -1.676 118.324 119.914 0.144 0.000 2.591 562 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 562 V C 2.258 178.417 176.094 0.109 0.000 1.053 562 V CA 1.690 64.006 62.300 0.026 0.000 1.068 562 V CB -0.911 30.871 31.823 -0.068 0.000 0.689 562 V HN 0.715 nan 8.190 nan 0.000 0.462 563 Y N 1.731 122.081 120.300 0.084 0.000 2.242 563 Y HA -0.053 4.497 4.550 -0.000 0.000 0.291 563 Y C 1.579 177.566 175.900 0.145 0.000 1.137 563 Y CA 1.086 59.251 58.100 0.108 0.000 1.181 563 Y CB -0.034 38.508 38.460 0.136 0.000 0.989 563 Y HN 0.115 nan 8.280 nan 0.000 0.527 564 K N 2.351 122.892 120.400 0.236 0.000 2.491 564 K HA -0.112 4.208 4.320 -0.000 0.000 0.279 564 K C -0.853 175.826 176.600 0.130 0.000 1.026 564 K CA 0.366 56.753 56.287 0.167 0.000 1.070 564 K CB 0.014 32.645 32.500 0.217 0.000 0.887 564 K HN 0.165 nan 8.250 nan 0.000 0.481 565 D N 2.919 123.333 120.400 0.022 0.000 2.343 565 D HA 0.419 5.059 4.640 -0.000 0.000 0.255 565 D C -1.215 175.097 176.300 0.020 0.000 1.187 565 D CA 0.196 54.224 54.000 0.046 0.000 0.875 565 D CB 0.830 41.618 40.800 -0.020 0.000 1.136 565 D HN 0.571 nan 8.370 nan 0.000 0.469 566 A N 3.384 126.201 122.820 -0.004 0.000 2.599 566 A HA 0.364 4.684 4.320 -0.000 0.000 0.290 566 A C 0.131 177.600 177.584 -0.192 0.000 1.101 566 A CA -0.649 51.263 52.037 -0.207 0.000 0.674 566 A CB 1.238 19.948 19.000 -0.483 0.000 1.277 566 A HN 0.503 nan 8.150 nan 0.000 0.419 567 D N -0.745 119.560 120.400 -0.160 0.000 2.305 567 D HA 0.146 4.786 4.640 -0.000 0.000 0.206 567 D C -0.294 175.955 176.300 -0.085 0.000 0.974 567 D CA 1.131 55.093 54.000 -0.063 0.000 0.871 567 D CB 0.600 41.392 40.800 -0.014 0.000 0.947 567 D HN 0.273 nan 8.370 nan 0.000 0.516 568 L N 0.350 121.431 121.223 -0.236 0.000 2.464 568 L HA 0.311 4.651 4.340 -0.000 0.000 0.266 568 L C -2.013 174.667 176.870 -0.317 0.000 0.965 568 L CA -0.787 53.956 54.840 -0.160 0.000 0.833 568 L CB 1.763 43.764 42.059 -0.096 0.000 1.296 568 L HN -0.243 nan 8.230 nan 0.000 0.405 569 Y N 5.396 125.725 120.300 0.049 0.000 2.328 569 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 569 Y C -0.483 175.471 175.900 0.091 0.000 0.966 569 Y CA -0.605 57.537 58.100 0.070 0.000 1.136 569 Y CB 1.606 40.098 38.460 0.054 0.000 1.170 569 Y HN 0.381 nan 8.280 nan 0.000 0.470 570 L N 5.617 126.986 121.223 0.243 0.000 2.276 570 L HA 0.389 4.729 4.340 -0.000 0.000 0.286 570 L C -1.226 175.792 176.870 0.245 0.000 1.024 570 L CA -0.758 54.241 54.840 0.265 0.000 0.826 570 L CB 0.767 43.032 42.059 0.343 0.000 1.211 570 L HN 0.404 nan 8.230 nan 0.000 0.422 571 L N 3.364 124.691 121.223 0.173 0.000 2.301 571 L HA 0.322 4.662 4.340 -0.000 0.000 0.278 571 L C -0.052 176.864 176.870 0.075 0.000 1.022 571 L CA -0.131 54.751 54.840 0.070 0.000 0.854 571 L CB 0.902 42.993 42.059 0.053 0.000 1.226 571 L HN 0.387 nan 8.230 nan 0.000 0.429 572 D N 2.219 122.646 120.400 0.045 0.000 2.453 572 D HA 0.217 4.857 4.640 -0.000 0.000 0.223 572 D C 0.229 176.545 176.300 0.026 0.000 1.183 572 D CA 0.244 54.299 54.000 0.092 0.000 0.933 572 D CB 0.404 41.309 40.800 0.174 0.000 1.038 572 D HN 0.516 nan 8.370 nan 0.000 0.513 573 S N 2.980 118.699 115.700 0.033 0.000 3.812 573 S HA -0.123 4.347 4.470 -0.000 0.000 0.341 573 S C -1.387 173.174 174.600 -0.065 0.000 1.057 573 S CA 0.304 58.516 58.200 0.019 0.000 1.015 573 S CB -0.938 62.287 63.200 0.042 0.000 0.893 573 S HN 0.574 nan 8.310 nan 0.000 0.476 574 P HA 0.020 nan 4.420 nan 0.000 0.223 574 P C 0.296 177.453 177.300 -0.239 0.000 1.151 574 P CA 0.856 63.743 63.100 -0.355 0.000 0.787 574 P CB -0.177 31.090 31.700 -0.722 0.000 0.788 575 F N 0.680 120.711 119.950 0.135 0.000 2.509 575 F HA 0.514 5.041 4.527 -0.000 0.000 0.344 575 F C 1.502 177.294 175.800 -0.012 0.000 1.197 575 F CA -0.684 57.389 58.000 0.121 0.000 1.294 575 F CB 0.114 39.225 39.000 0.186 0.000 1.643 575 F HN -0.095 nan 8.300 nan 0.000 0.596 576 G N 0.026 108.817 108.800 -0.014 0.000 4.299 576 G HA2 0.233 4.193 3.960 -0.000 0.000 0.290 576 G HA3 0.233 4.193 3.960 -0.000 0.000 0.290 576 G C -0.507 173.998 174.900 -0.658 0.000 1.019 576 G CA 0.087 44.964 45.100 -0.371 0.000 0.790 576 G HN 0.254 nan 8.290 nan 0.000 0.452 577 Y N -1.067 119.246 120.300 0.023 0.000 2.686 577 Y HA 0.482 5.031 4.550 -0.000 0.000 0.330 577 Y C 1.391 177.275 175.900 -0.026 0.000 1.082 577 Y CA -0.997 57.104 58.100 0.002 0.000 1.158 577 Y CB 1.300 39.767 38.460 0.012 0.000 1.333 577 Y HN -0.149 nan 8.280 nan 0.000 0.519 578 L N 0.288 121.595 121.223 0.140 0.000 2.156 578 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 578 L C 0.225 177.088 176.870 -0.010 0.000 1.095 578 L CA 0.859 55.719 54.840 0.033 0.000 0.770 578 L CB -0.369 41.714 42.059 0.041 0.000 0.914 578 L HN 0.644 nan 8.230 nan 0.000 0.439 579 D N 0.210 120.634 120.400 0.040 0.000 2.498 579 D HA -0.018 4.622 4.640 -0.000 0.000 0.229 579 D C 0.898 177.167 176.300 -0.052 0.000 1.188 579 D CA 0.053 54.059 54.000 0.011 0.000 1.028 579 D CB 1.118 41.953 40.800 0.057 0.000 1.087 579 D HN -0.101 nan 8.370 nan 0.000 0.510 580 V N 1.593 121.345 119.914 -0.270 0.000 2.825 580 V HA -0.047 4.073 4.120 -0.000 0.000 0.246 580 V C 1.500 177.358 176.094 -0.393 0.000 1.068 580 V CA 0.664 62.749 62.300 -0.357 0.000 1.088 580 V CB -0.461 31.065 31.823 -0.496 0.000 0.733 580 V HN 0.363 nan 8.190 nan 0.000 0.468 581 F N 0.436 120.389 119.950 0.005 0.000 2.134 581 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 581 F C 2.520 178.323 175.800 0.005 0.000 1.097 581 F CA 1.873 59.872 58.000 -0.002 0.000 1.264 581 F CB -1.132 37.866 39.000 -0.003 0.000 1.001 581 F HN 0.081 nan 8.300 nan 0.000 0.479 582 T N -0.459 114.187 114.554 0.153 0.000 2.788 582 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 582 T C 1.710 176.462 174.700 0.088 0.000 1.044 582 T CA 1.491 63.656 62.100 0.108 0.000 1.139 582 T CB -0.311 68.612 68.868 0.091 0.000 0.867 582 T HN 0.336 nan 8.240 nan 0.000 0.454 583 E N 0.764 121.007 120.200 0.072 0.000 2.110 583 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 583 E C 2.311 178.833 176.600 -0.129 0.000 0.988 583 E CA 0.999 57.438 56.400 0.065 0.000 0.804 583 E CB -0.071 29.695 29.700 0.110 0.000 0.745 583 E HN 0.595 nan 8.360 nan 0.000 0.458 584 E N 0.677 120.842 120.200 -0.060 0.000 2.077 584 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 584 E C 2.154 178.770 176.600 0.028 0.000 0.989 584 E CA 1.046 57.434 56.400 -0.020 0.000 0.800 584 E CB 0.024 29.742 29.700 0.030 0.000 0.746 584 E HN 0.261 nan 8.360 nan 0.000 0.452 585 Q N 0.104 119.928 119.800 0.040 0.000 2.084 585 Q HA -0.131 4.208 4.340 -0.000 0.000 0.202 585 Q C 2.325 178.332 176.000 0.012 0.000 0.978 585 Q CA 1.300 57.121 55.803 0.030 0.000 0.844 585 Q CB 0.006 28.766 28.738 0.036 0.000 0.898 585 Q HN 0.140 nan 8.270 nan 0.000 0.426 586 V N 0.595 120.529 119.914 0.034 0.000 2.343 586 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 586 V C 1.877 177.992 176.094 0.036 0.000 1.051 586 V CA 1.794 64.143 62.300 0.083 0.000 1.036 586 V CB -0.607 31.382 31.823 0.277 0.000 0.654 586 V HN 0.344 nan 8.190 nan 0.000 0.451 587 F N 0.981 120.741 119.950 -0.316 0.000 2.102 587 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 587 F C 2.459 178.145 175.800 -0.191 0.000 1.105 587 F CA 2.237 59.989 58.000 -0.413 0.000 1.239 587 F CB -0.125 38.441 39.000 -0.723 0.000 0.991 587 F HN 0.143 nan 8.300 nan 0.000 0.474 588 E N -0.199 119.878 120.200 -0.205 0.000 2.023 588 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 588 E C 2.331 178.802 176.600 -0.214 0.000 1.003 588 E CA 1.824 58.090 56.400 -0.223 0.000 0.809 588 E CB -0.269 29.394 29.700 -0.062 0.000 0.755 588 E HN 0.372 nan 8.360 nan 0.000 0.449 589 S N -0.543 115.081 115.700 -0.128 0.000 2.395 589 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 589 S C 1.911 176.446 174.600 -0.108 0.000 1.027 589 S CA 0.660 58.801 58.200 -0.098 0.000 0.965 589 S CB -0.019 63.147 63.200 -0.057 0.000 0.812 589 S HN 0.417 nan 8.310 nan 0.000 0.482 590 C N 0.692 119.932 119.300 -0.101 0.000 2.668 590 C HA 0.193 4.653 4.460 -0.000 0.000 0.283 590 C C 2.545 177.446 174.990 -0.149 0.000 1.317 590 C CA 0.275 59.239 59.018 -0.090 0.000 1.696 590 C CB -1.001 26.729 27.740 -0.017 0.000 2.138 590 C HN 0.349 nan 8.230 nan 0.000 0.520 591 V N 0.451 120.245 119.914 -0.200 0.000 2.488 591 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 591 V C 2.475 178.361 176.094 -0.346 0.000 1.046 591 V CA 2.198 64.352 62.300 -0.243 0.000 1.053 591 V CB -0.706 30.988 31.823 -0.216 0.000 0.679 591 V HN 0.763 nan 8.190 nan 0.000 0.458 592 C N -0.685 118.318 119.300 -0.495 0.000 2.507 592 C HA 0.062 4.522 4.460 -0.000 0.000 0.280 592 C C 2.563 177.422 174.990 -0.218 0.000 1.345 592 C CA 0.321 59.111 59.018 -0.381 0.000 1.736 592 C CB -0.495 26.966 27.740 -0.465 0.000 2.060 592 C HN 0.524 nan 8.230 nan 0.000 0.498 593 K N 0.332 120.617 120.400 -0.191 0.000 2.159 593 K HA 0.120 4.440 4.320 -0.000 0.000 0.210 593 K C 1.837 178.371 176.600 -0.109 0.000 1.026 593 K CA 0.230 56.441 56.287 -0.127 0.000 0.959 593 K CB -0.691 31.744 32.500 -0.108 0.000 0.890 593 K HN 0.096 nan 8.250 nan 0.000 0.459 594 L N 1.592 122.749 121.223 -0.110 0.000 2.034 594 L HA -0.174 4.166 4.340 -0.000 0.000 0.217 594 L C 1.838 178.639 176.870 -0.115 0.000 1.077 594 L CA 1.913 56.692 54.840 -0.101 0.000 0.769 594 L CB -0.223 41.775 42.059 -0.101 0.000 0.890 594 L HN 0.247 nan 8.230 nan 0.000 0.435 595 M N -1.674 117.842 119.600 -0.140 0.000 2.453 595 M HA 0.176 4.656 4.480 -0.000 0.000 0.239 595 M C 1.817 178.055 176.300 -0.104 0.000 1.151 595 M CA 0.453 55.660 55.300 -0.155 0.000 0.989 595 M CB -0.033 32.442 32.600 -0.209 0.000 1.548 595 M HN 0.332 nan 8.290 nan 0.000 0.479 596 A N 1.420 124.186 122.820 -0.091 0.000 2.042 596 A HA -0.161 4.159 4.320 -0.000 0.000 0.222 596 A C 1.631 179.195 177.584 -0.033 0.000 1.167 596 A CA 1.659 53.656 52.037 -0.067 0.000 0.649 596 A CB -0.402 18.560 19.000 -0.064 0.000 0.809 596 A HN 0.531 nan 8.150 nan 0.000 0.457 597 N N -0.707 117.978 118.700 -0.025 0.000 2.187 597 N HA 0.080 4.820 4.740 -0.000 0.000 0.212 597 N C -0.586 174.941 175.510 0.028 0.000 1.152 597 N CA 0.148 53.198 53.050 0.001 0.000 0.872 597 N CB 0.518 39.005 38.487 -0.000 0.000 1.025 597 N HN 0.233 nan 8.380 nan 0.000 0.514 598 K N 1.253 121.670 120.400 0.030 0.000 2.156 598 K HA 0.297 4.616 4.320 -0.000 0.000 0.271 598 K C 0.057 176.732 176.600 0.126 0.000 0.995 598 K CA -0.271 56.082 56.287 0.110 0.000 0.890 598 K CB 0.959 33.522 32.500 0.105 0.000 1.073 598 K HN -0.142 nan 8.250 nan 0.000 0.454 599 T N 4.642 119.288 114.554 0.154 0.000 2.817 599 T HA 0.144 4.493 4.350 -0.000 0.000 0.295 599 T C 0.456 175.269 174.700 0.188 0.000 0.958 599 T CA -0.152 62.027 62.100 0.133 0.000 1.157 599 T CB -0.011 68.917 68.868 0.099 0.000 0.898 599 T HN 0.443 nan 8.240 nan 0.000 0.536 600 R N 2.700 123.292 120.500 0.154 0.000 2.725 600 R HA 0.660 5.000 4.340 -0.000 0.000 0.277 600 R C -1.590 174.800 176.300 0.150 0.000 0.987 600 R CA -0.994 55.214 56.100 0.180 0.000 0.901 600 R CB 1.511 31.905 30.300 0.157 0.000 1.207 600 R HN 0.461 nan 8.270 nan 0.000 0.463 601 I N 2.919 123.585 120.570 0.160 0.000 2.389 601 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 601 I C -0.965 175.254 176.117 0.171 0.000 0.999 601 I CA -1.232 60.161 61.300 0.154 0.000 1.129 601 I CB 1.970 40.049 38.000 0.131 0.000 1.288 601 I HN 0.437 nan 8.210 nan 0.000 0.444 602 L N 8.415 129.749 121.223 0.185 0.000 2.319 602 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 602 L C -0.668 176.327 176.870 0.208 0.000 1.005 602 L CA -0.428 54.534 54.840 0.204 0.000 0.828 602 L CB 1.584 43.796 42.059 0.255 0.000 1.227 602 L HN 0.279 nan 8.230 nan 0.000 0.415 603 V N 4.734 124.759 119.914 0.185 0.000 2.432 603 V HA 0.591 4.711 4.120 -0.000 0.000 0.271 603 V C 0.443 176.655 176.094 0.196 0.000 1.046 603 V CA 0.042 62.450 62.300 0.179 0.000 0.945 603 V CB 0.949 32.867 31.823 0.158 0.000 0.992 603 V HN 0.918 nan 8.190 nan 0.000 0.471 604 T N 2.315 116.994 114.554 0.208 0.000 2.816 604 T HA 0.469 4.819 4.350 -0.000 0.000 0.299 604 T C 0.090 174.880 174.700 0.149 0.000 1.230 604 T CA 0.148 62.385 62.100 0.227 0.000 1.007 604 T CB 2.020 71.112 68.868 0.374 0.000 1.289 604 T HN 0.741 nan 8.240 nan 0.000 0.508 605 S N 1.024 116.775 115.700 0.085 0.000 2.941 605 S HA 0.455 4.925 4.470 -0.000 0.000 0.251 605 S C -0.249 174.380 174.600 0.048 0.000 1.029 605 S CA -0.685 57.567 58.200 0.087 0.000 1.062 605 S CB -0.204 63.032 63.200 0.061 0.000 0.977 605 S HN 0.581 nan 8.310 nan 0.000 0.552 606 K N 0.732 121.062 120.400 -0.116 0.000 2.259 606 K HA 0.490 4.810 4.320 -0.000 0.000 0.252 606 K C 0.330 176.823 176.600 -0.178 0.000 0.936 606 K CA -0.936 55.190 56.287 -0.268 0.000 0.810 606 K CB 1.255 33.262 32.500 -0.822 0.000 1.143 606 K HN 0.033 nan 8.250 nan 0.000 0.427 607 M N 1.140 120.718 119.600 -0.037 0.000 2.288 607 M HA -0.074 4.406 4.480 -0.000 0.000 0.266 607 M C 1.824 178.068 176.300 -0.093 0.000 1.072 607 M CA 1.424 56.717 55.300 -0.011 0.000 1.132 607 M CB -0.734 31.855 32.600 -0.018 0.000 1.386 607 M HN 0.685 nan 8.290 nan 0.000 0.432 608 E N 0.478 120.575 120.200 -0.172 0.000 2.147 608 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 608 E C 1.699 178.224 176.600 -0.125 0.000 1.005 608 E CA 1.906 58.204 56.400 -0.170 0.000 0.810 608 E CB -0.314 29.282 29.700 -0.175 0.000 0.736 608 E HN 0.669 nan 8.360 nan 0.000 0.460 609 H N -1.444 117.410 119.070 -0.361 0.000 2.462 609 H HA -0.036 4.520 4.556 -0.000 0.000 0.292 609 H C 1.637 176.949 175.328 -0.027 0.000 1.049 609 H CA 0.584 56.434 56.048 -0.329 0.000 1.334 609 H CB 0.240 29.782 29.762 -0.367 0.000 1.404 609 H HN 0.135 nan 8.280 nan 0.000 0.544 610 L N 0.457 121.736 121.223 0.093 0.000 2.072 610 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 610 L C 2.555 179.378 176.870 -0.079 0.000 1.079 610 L CA 1.280 56.203 54.840 0.139 0.000 0.752 610 L CB -0.501 41.716 42.059 0.263 0.000 0.906 610 L HN 0.142 nan 8.230 nan 0.000 0.436 611 R N -0.314 119.923 120.500 -0.439 0.000 2.096 611 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 611 R C 1.657 177.727 176.300 -0.384 0.000 1.127 611 R CA 1.142 56.652 56.100 -0.983 0.000 0.968 611 R CB 0.114 29.927 30.300 -0.812 0.000 0.861 611 R HN 0.126 nan 8.270 nan 0.000 0.440 612 K N -0.073 120.275 120.400 -0.087 0.000 2.393 612 K HA 0.190 4.510 4.320 -0.000 0.000 0.193 612 K C 0.392 177.046 176.600 0.089 0.000 1.026 612 K CA 0.439 56.757 56.287 0.051 0.000 1.064 612 K CB 0.706 33.340 32.500 0.224 0.000 0.833 612 K HN 0.193 nan 8.250 nan 0.000 0.521 613 A N 1.559 124.445 122.820 0.109 0.000 2.346 613 A HA 0.071 4.391 4.320 -0.000 0.000 0.252 613 A C 0.703 178.349 177.584 0.104 0.000 1.089 613 A CA -0.073 52.046 52.037 0.136 0.000 0.797 613 A CB 0.353 19.458 19.000 0.174 0.000 1.047 613 A HN 0.090 nan 8.150 nan 0.000 0.494 614 D N -0.161 120.295 120.400 0.094 0.000 2.216 614 D HA 0.061 4.701 4.640 -0.000 0.000 0.208 614 D C 0.081 176.420 176.300 0.065 0.000 0.960 614 D CA 1.120 55.164 54.000 0.073 0.000 0.861 614 D CB 0.267 41.103 40.800 0.060 0.000 0.985 614 D HN 0.387 nan 8.370 nan 0.000 0.493 615 K N 0.413 120.858 120.400 0.075 0.000 2.482 615 K HA 0.569 4.889 4.320 -0.000 0.000 0.257 615 K C -0.715 175.944 176.600 0.099 0.000 0.969 615 K CA -0.609 55.688 56.287 0.016 0.000 0.842 615 K CB 3.060 35.545 32.500 -0.024 0.000 1.359 615 K HN -0.115 nan 8.250 nan 0.000 0.441 616 I N 2.194 122.810 120.570 0.077 0.000 2.478 616 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 616 I C -0.693 175.580 176.117 0.259 0.000 1.042 616 I CA -0.776 60.658 61.300 0.223 0.000 1.067 616 I CB 1.896 40.105 38.000 0.348 0.000 1.233 616 I HN 0.243 nan 8.210 nan 0.000 0.431 617 L N 7.253 128.654 121.223 0.297 0.000 2.287 617 L HA 0.600 4.940 4.340 -0.000 0.000 0.287 617 L C -0.791 176.236 176.870 0.262 0.000 1.022 617 L CA -0.634 54.386 54.840 0.299 0.000 0.814 617 L CB 1.432 43.633 42.059 0.237 0.000 1.217 617 L HN 0.533 nan 8.230 nan 0.000 0.420 618 I N 5.250 125.992 120.570 0.288 0.000 2.362 618 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 618 I C -0.725 175.524 176.117 0.219 0.000 0.994 618 I CA -0.724 60.705 61.300 0.215 0.000 1.158 618 I CB 1.797 39.879 38.000 0.137 0.000 1.315 618 I HN 0.329 nan 8.210 nan 0.000 0.451 619 L N 6.091 127.420 121.223 0.176 0.000 2.331 619 L HA 0.540 4.879 4.340 -0.000 0.000 0.275 619 L C -0.580 176.429 176.870 0.232 0.000 1.022 619 L CA -0.472 54.478 54.840 0.184 0.000 0.812 619 L CB 1.124 43.267 42.059 0.140 0.000 1.257 619 L HN 0.473 nan 8.230 nan 0.000 0.435 620 H N 2.970 122.108 119.070 0.114 0.000 2.966 620 H HA 0.312 4.868 4.556 -0.000 0.000 0.347 620 H C -0.675 174.719 175.328 0.110 0.000 1.048 620 H CA -0.555 55.552 56.048 0.098 0.000 1.295 620 H CB 1.001 30.821 29.762 0.097 0.000 1.744 620 H HN 0.549 nan 8.280 nan 0.000 0.513 621 Q N 3.570 123.223 119.800 -0.246 0.000 2.461 621 Q HA -0.214 4.126 4.340 -0.000 0.000 0.273 621 Q C 0.902 176.886 176.000 -0.028 0.000 1.163 621 Q CA 1.565 57.255 55.803 -0.188 0.000 0.929 621 Q CB -1.756 26.778 28.738 -0.340 0.000 1.334 621 Q HN 1.340 nan 8.270 nan 0.000 0.499 622 G N -1.278 107.535 108.800 0.022 0.000 2.157 622 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 622 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 622 G C 0.135 175.048 174.900 0.022 0.000 0.979 622 G CA 0.700 45.816 45.100 0.027 0.000 0.650 622 G HN 1.034 nan 8.290 nan 0.000 0.529 623 S N -1.326 114.405 115.700 0.052 0.000 2.704 623 S HA 0.777 5.246 4.470 -0.000 0.000 0.296 623 S C -0.111 174.557 174.600 0.114 0.000 1.138 623 S CA 0.166 58.402 58.200 0.060 0.000 0.875 623 S CB 1.898 65.131 63.200 0.055 0.000 1.151 623 S HN 1.323 nan 8.310 nan 0.000 0.500 624 S N 0.438 116.191 115.700 0.089 0.000 2.416 624 S HA 0.189 4.659 4.470 -0.000 0.000 0.302 624 S C 0.289 174.996 174.600 0.179 0.000 1.120 624 S CA -0.609 57.659 58.200 0.113 0.000 1.067 624 S CB -0.730 62.488 63.200 0.030 0.000 1.057 624 S HN 0.735 nan 8.310 nan 0.000 0.518 625 Y N 5.867 126.237 120.300 0.117 0.000 2.439 625 Y HA 0.299 4.849 4.550 -0.000 0.000 0.292 625 Y C -0.021 175.991 175.900 0.186 0.000 1.130 625 Y CA 0.543 58.719 58.100 0.126 0.000 1.254 625 Y CB 0.215 38.729 38.460 0.091 0.000 1.000 625 Y HN 0.730 nan 8.280 nan 0.000 0.554 626 F N -0.442 119.580 119.950 0.120 0.000 2.740 626 F HA 0.340 4.867 4.527 -0.000 0.000 0.312 626 F C -2.474 173.425 175.800 0.165 0.000 1.121 626 F CA -1.509 56.523 58.000 0.053 0.000 0.977 626 F CB 0.572 39.576 39.000 0.008 0.000 1.265 626 F HN -0.234 nan 8.300 nan 0.000 0.443 627 Y N 4.400 123.968 120.300 -1.220 0.000 2.399 627 Y HA 0.730 5.280 4.550 -0.000 0.000 0.327 627 Y C -0.594 174.639 175.900 -1.112 0.000 1.111 627 Y CA -0.026 57.565 58.100 -0.849 0.000 1.047 627 Y CB 1.796 40.039 38.460 -0.362 0.000 1.259 627 Y HN 1.199 nan 8.280 nan 0.000 0.434 628 G N 2.146 110.190 108.800 -1.261 0.000 2.351 628 G HA2 0.354 4.314 3.960 -0.000 0.000 0.279 628 G HA3 0.354 4.314 3.960 -0.000 0.000 0.279 628 G C -0.847 173.935 174.900 -0.197 0.000 1.297 628 G CA -0.323 44.324 45.100 -0.755 0.000 0.886 628 G HN 0.947 nan 8.290 nan 0.000 0.493 629 T N -1.851 112.702 114.554 -0.002 0.000 2.788 629 T HA 0.496 4.846 4.350 -0.000 0.000 0.280 629 T C 1.243 176.092 174.700 0.249 0.000 0.984 629 T CA 0.519 62.686 62.100 0.113 0.000 0.972 629 T CB 1.152 70.068 68.868 0.079 0.000 1.039 629 T HN 1.004 nan 8.240 nan 0.000 0.530 630 F N 0.763 120.770 119.950 0.095 0.000 2.134 630 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 630 F C 2.821 178.648 175.800 0.045 0.000 1.097 630 F CA 1.969 60.014 58.000 0.075 0.000 1.264 630 F CB -0.849 38.187 39.000 0.061 0.000 1.001 630 F HN 0.643 nan 8.300 nan 0.000 0.479 631 S N 0.067 115.818 115.700 0.086 0.000 2.353 631 S HA -0.253 4.217 4.470 -0.000 0.000 0.222 631 S C 1.945 176.502 174.600 -0.072 0.000 1.035 631 S CA 1.834 60.021 58.200 -0.022 0.000 1.025 631 S CB -0.446 62.787 63.200 0.055 0.000 0.902 631 S HN 0.577 nan 8.310 nan 0.000 0.440 632 E N 0.282 120.499 120.200 0.028 0.000 2.209 632 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 632 E C 2.027 178.639 176.600 0.019 0.000 0.993 632 E CA 1.124 57.575 56.400 0.086 0.000 0.819 632 E CB -0.248 29.566 29.700 0.191 0.000 0.745 632 E HN 0.425 nan 8.360 nan 0.000 0.477 633 L N 0.987 122.104 121.223 -0.178 0.000 2.109 633 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 633 L C 2.018 178.586 176.870 -0.503 0.000 1.086 633 L CA 1.684 56.086 54.840 -0.730 0.000 0.760 633 L CB -0.090 41.491 42.059 -0.795 0.000 0.910 633 L HN -0.023 nan 8.230 nan 0.000 0.437 634 Q N -0.965 118.575 119.800 -0.434 0.000 2.172 634 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 634 Q C 2.144 178.020 176.000 -0.206 0.000 0.964 634 Q CA 1.628 57.233 55.803 -0.330 0.000 0.855 634 Q CB -0.022 28.506 28.738 -0.349 0.000 0.918 634 Q HN 0.556 nan 8.270 nan 0.000 0.444 635 S N 0.790 116.395 115.700 -0.158 0.000 2.348 635 S HA 0.009 4.479 4.470 -0.000 0.000 0.219 635 S C 1.776 176.326 174.600 -0.083 0.000 1.033 635 S CA 0.791 58.934 58.200 -0.094 0.000 0.974 635 S CB -0.031 63.137 63.200 -0.053 0.000 0.868 635 S HN 0.269 nan 8.310 nan 0.000 0.459 636 L N 0.420 121.599 121.223 -0.073 0.000 2.558 636 L HA 0.236 4.576 4.340 -0.000 0.000 0.225 636 L C 0.670 177.486 176.870 -0.090 0.000 1.128 636 L CA 0.384 55.205 54.840 -0.033 0.000 0.868 636 L CB -0.046 42.063 42.059 0.084 0.000 1.006 636 L HN 0.046 nan 8.230 nan 0.000 0.454 637 R N 0.025 120.421 120.500 -0.173 0.000 2.647 637 R HA 0.199 4.539 4.340 -0.000 0.000 0.295 637 R C -1.970 174.256 176.300 -0.123 0.000 1.267 637 R CA -1.023 54.985 56.100 -0.154 0.000 1.386 637 R CB 0.305 30.456 30.300 -0.249 0.000 1.309 637 R HN -0.025 nan 8.270 nan 0.000 0.692 638 P HA -0.107 nan 4.420 nan 0.000 0.222 638 P C 0.382 177.542 177.300 -0.234 0.000 1.147 638 P CA 1.024 64.024 63.100 -0.167 0.000 0.790 638 P CB 0.519 32.136 31.700 -0.139 0.000 0.780 639 D N -0.935 119.260 120.400 -0.342 0.000 2.120 639 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 639 D C 1.818 177.690 176.300 -0.714 0.000 0.972 639 D CA 0.601 54.154 54.000 -0.746 0.000 0.837 639 D CB -0.966 39.036 40.800 -1.330 0.000 0.989 639 D HN 0.087 nan 8.370 nan 0.000 0.469 640 F N 2.306 121.966 119.950 -0.484 0.000 2.043 640 F HA -0.297 4.230 4.527 -0.000 0.000 0.297 640 F C 2.468 178.146 175.800 -0.204 0.000 1.121 640 F CA 1.906 59.795 58.000 -0.186 0.000 1.199 640 F CB -0.282 38.702 39.000 -0.028 0.000 0.968 640 F HN -0.144 nan 8.300 nan 0.000 0.478 641 S N 0.034 115.698 115.700 -0.061 0.000 2.359 641 S HA -0.265 4.205 4.470 -0.000 0.000 0.224 641 S C 2.220 176.680 174.600 -0.232 0.000 1.035 641 S CA 1.771 59.879 58.200 -0.154 0.000 1.018 641 S CB -0.985 62.121 63.200 -0.157 0.000 0.876 641 S HN 0.652 nan 8.310 nan 0.000 0.448 642 S N 1.972 117.537 115.700 -0.226 0.000 2.406 642 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 642 S C 1.720 176.190 174.600 -0.216 0.000 1.020 642 S CA 1.301 59.384 58.200 -0.195 0.000 0.965 642 S CB -0.334 62.759 63.200 -0.178 0.000 0.798 642 S HN 0.360 nan 8.310 nan 0.000 0.488 643 K N 1.687 121.933 120.400 -0.257 0.000 2.002 643 K HA 0.087 4.407 4.320 -0.000 0.000 0.209 643 K C 1.909 178.367 176.600 -0.238 0.000 1.048 643 K CA 1.608 57.764 56.287 -0.219 0.000 0.930 643 K CB -0.922 31.497 32.500 -0.135 0.000 0.714 643 K HN 0.440 nan 8.250 nan 0.000 0.438 644 L N -0.320 120.689 121.223 -0.355 0.000 2.179 644 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 644 L C 2.121 178.837 176.870 -0.256 0.000 1.096 644 L CA 0.761 55.354 54.840 -0.411 0.000 0.779 644 L CB -0.180 41.417 42.059 -0.770 0.000 0.922 644 L HN 0.167 nan 8.230 nan 0.000 0.443 645 M N -0.920 118.568 119.600 -0.187 0.000 2.562 645 M HA 0.053 4.533 4.480 -0.000 0.000 0.257 645 M C 2.013 178.272 176.300 -0.069 0.000 1.099 645 M CA 0.681 55.929 55.300 -0.087 0.000 1.099 645 M CB -0.501 32.070 32.600 -0.048 0.000 1.427 645 M HN 0.166 nan 8.290 nan 0.000 0.489 646 G N -0.890 107.831 108.800 -0.133 0.000 2.408 646 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 646 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 646 G C 0.283 175.093 174.900 -0.151 0.000 1.150 646 G CA 0.177 45.167 45.100 -0.183 0.000 0.776 646 G HN 0.343 nan 8.290 nan 0.000 0.542 647 Y N 0.539 120.821 120.300 -0.030 0.000 2.550 647 Y HA 0.120 4.670 4.550 -0.000 0.000 0.343 647 Y C 1.519 177.422 175.900 0.005 0.000 1.245 647 Y CA -0.090 58.035 58.100 0.041 0.000 1.462 647 Y CB 0.651 39.174 38.460 0.106 0.000 1.340 647 Y HN -0.027 nan 8.280 nan 0.000 0.604 648 D N -0.013 120.507 120.400 0.201 0.000 2.144 648 D HA -0.049 4.591 4.640 -0.000 0.000 0.207 648 D C 0.741 177.063 176.300 0.038 0.000 0.970 648 D CA 1.680 55.738 54.000 0.096 0.000 0.853 648 D CB 0.010 40.867 40.800 0.096 0.000 1.007 648 D HN 0.606 nan 8.370 nan 0.000 0.469 649 T N -1.554 112.985 114.554 -0.025 0.000 3.630 649 T HA 0.184 4.534 4.350 -0.000 0.000 0.238 649 T C 0.775 175.132 174.700 -0.572 0.000 1.195 649 T CA -0.655 61.344 62.100 -0.168 0.000 1.433 649 T CB -0.653 68.166 68.868 -0.083 0.000 0.940 649 T HN -0.066 nan 8.240 nan 0.000 0.641 650 F N 2.665 122.184 119.950 -0.719 0.000 2.126 650 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 650 F C 1.403 176.689 175.800 -0.858 0.000 1.096 650 F CA 1.543 58.857 58.000 -1.144 0.000 1.255 650 F CB -0.059 38.596 39.000 -0.575 0.000 0.997 650 F HN 0.238 nan 8.300 nan 0.000 0.479 651 D N -0.077 120.078 120.400 -0.409 0.000 2.309 651 D HA -0.152 4.488 4.640 -0.000 0.000 0.212 651 D C 1.749 177.789 176.300 -0.433 0.000 0.968 651 D CA 1.032 54.794 54.000 -0.397 0.000 0.882 651 D CB -0.330 40.318 40.800 -0.253 0.000 0.918 651 D HN 0.533 nan 8.370 nan 0.000 0.503 652 Q N -0.833 118.698 119.800 -0.447 0.000 2.360 652 Q HA 0.132 4.472 4.340 -0.000 0.000 0.202 652 Q C 0.212 176.091 176.000 -0.202 0.000 0.915 652 Q CA -0.226 55.384 55.803 -0.322 0.000 0.943 652 Q CB 0.366 28.967 28.738 -0.230 0.000 1.064 652 Q HN 0.312 nan 8.270 nan 0.000 0.511 653 F N 1.399 121.142 119.950 -0.346 0.000 2.440 653 F HA 0.032 4.558 4.527 -0.000 0.000 0.323 653 F C 1.623 177.236 175.800 -0.313 0.000 1.192 653 F CA -0.813 56.985 58.000 -0.338 0.000 1.252 653 F CB 0.497 39.218 39.000 -0.465 0.000 1.214 653 F HN -0.029 nan 8.300 nan 0.000 0.578 654 T N -1.601 112.939 114.554 -0.023 0.000 2.855 654 T HA -0.046 4.304 4.350 -0.000 0.000 0.314 654 T C 0.978 175.599 174.700 -0.131 0.000 1.077 654 T CA -0.677 61.370 62.100 -0.089 0.000 1.095 654 T CB 1.198 70.019 68.868 -0.078 0.000 0.987 654 T HN 0.682 nan 8.240 nan 0.000 0.546 655 E N 0.619 120.734 120.200 -0.142 0.000 2.085 655 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 655 E C 1.882 178.419 176.600 -0.104 0.000 0.994 655 E CA 1.806 58.120 56.400 -0.144 0.000 0.801 655 E CB -0.222 29.378 29.700 -0.167 0.000 0.743 655 E HN 0.958 nan 8.360 nan 0.000 0.453 656 E N 0.058 120.206 120.200 -0.087 0.000 2.058 656 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 656 E C 2.233 178.796 176.600 -0.061 0.000 0.997 656 E CA 1.230 57.595 56.400 -0.058 0.000 0.801 656 E CB -0.046 29.623 29.700 -0.050 0.000 0.746 656 E HN -0.066 nan 8.360 nan 0.000 0.450 657 R N 1.115 121.560 120.500 -0.091 0.000 2.092 657 R HA -0.005 4.335 4.340 -0.000 0.000 0.231 657 R C 0.825 177.074 176.300 -0.086 0.000 1.119 657 R CA 0.997 57.030 56.100 -0.112 0.000 0.970 657 R CB -0.257 29.924 30.300 -0.198 0.000 0.864 657 R HN 0.061 nan 8.270 nan 0.000 0.440 662 L N 1.293 122.618 121.223 0.170 0.000 2.042 662 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 662 L C 2.416 179.340 176.870 0.090 0.000 1.076 662 L CA 2.316 57.243 54.840 0.145 0.000 0.749 662 L CB -0.651 41.529 42.059 0.202 0.000 0.893 662 L HN 0.312 nan 8.230 nan 0.000 0.432 663 T N -1.229 113.370 114.554 0.075 0.000 2.737 663 T HA -0.244 4.106 4.350 -0.000 0.000 0.265 663 T C 1.776 176.474 174.700 -0.002 0.000 1.038 663 T CA 1.531 63.656 62.100 0.042 0.000 1.144 663 T CB -0.134 68.779 68.868 0.075 0.000 0.866 663 T HN 0.356 nan 8.240 nan 0.000 0.434 664 E N 0.316 120.530 120.200 0.023 0.000 2.058 664 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 664 E C 2.102 178.688 176.600 -0.022 0.000 0.997 664 E CA 1.486 57.888 56.400 0.004 0.000 0.801 664 E CB -0.055 29.661 29.700 0.026 0.000 0.746 664 E HN 0.376 nan 8.360 nan 0.000 0.450 665 T N 0.865 115.432 114.554 0.021 0.000 2.867 665 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 665 T C 1.526 176.283 174.700 0.094 0.000 1.057 665 T CA 0.514 62.664 62.100 0.085 0.000 1.136 665 T CB -0.047 68.862 68.868 0.067 0.000 0.874 665 T HN 0.062 nan 8.240 nan 0.000 0.466 666 L N 0.736 121.912 121.223 -0.078 0.000 2.291 666 L HA 0.171 4.511 4.340 -0.000 0.000 0.214 666 L C 2.367 179.032 176.870 -0.341 0.000 1.120 666 L CA 1.333 55.944 54.840 -0.382 0.000 0.799 666 L CB -0.591 41.049 42.059 -0.698 0.000 0.925 666 L HN 0.116 nan 8.230 nan 0.000 0.446 667 R N -1.463 118.911 120.500 -0.210 0.000 2.080 667 R HA 0.021 4.361 4.340 -0.000 0.000 0.222 667 R C 2.031 178.286 176.300 -0.075 0.000 1.107 667 R CA 0.436 56.488 56.100 -0.081 0.000 0.980 667 R CB 0.047 30.334 30.300 -0.021 0.000 0.879 667 R HN 0.287 nan 8.270 nan 0.000 0.439 668 R N 0.390 120.771 120.500 -0.199 0.000 2.009 668 R HA -0.060 4.280 4.340 -0.000 0.000 0.146 668 R C 0.659 176.789 176.300 -0.284 0.000 0.735 668 R CA 0.732 56.577 56.100 -0.425 0.000 1.462 668 R CB -0.845 28.860 30.300 -0.991 0.000 0.579 668 R HN -0.074 nan 8.270 nan 0.000 0.633 669 F N 0.000 120.019 119.950 0.115 0.000 2.286 669 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 669 F CA 0.000 58.100 58.000 0.167 0.000 1.383 669 F CB 0.000 39.125 39.000 0.208 0.000 1.145 669 F HN 0.000 nan 8.300 nan 0.000 0.574