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 1xf9_1_D DATA FIRST_RESID 390 DATA SEQUENCE TGIIMENVTA FWEEGFGELL XXXXXXXXXX XXXXXXXXXX XSHLCLVGNP DATA SEQUENCE VLKNINLNIE KGEMLAITGS TGSGKTSLLM LILGELEASE GIIKHSGRVS DATA SEQUENCE FCSQFSWIMP GTIKENIISG 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 0.000 174.734 174.700 0.057 0.000 1.109 390 T CA 0.000 62.129 62.100 0.049 0.000 1.349 390 T CB 0.000 68.897 68.868 0.049 0.000 0.612 391 G N -0.266 108.569 108.800 0.058 0.000 2.666 391 G HA2 0.742 4.702 3.960 -0.000 0.000 0.207 391 G HA3 0.742 4.702 3.960 -0.000 0.000 0.207 391 G C -0.976 173.969 174.900 0.076 0.000 1.481 391 G CA -0.453 44.685 45.100 0.063 0.000 1.071 391 G HN 0.866 nan 8.290 nan 0.000 0.572 392 I N -0.760 119.855 120.570 0.075 0.000 2.692 392 I HA 0.558 4.728 4.170 -0.000 0.000 0.293 392 I C -1.486 174.671 176.117 0.067 0.000 1.200 392 I CA -0.870 60.483 61.300 0.089 0.000 1.036 392 I CB 1.966 40.003 38.000 0.060 0.000 1.258 392 I HN 0.281 nan 8.210 nan 0.000 0.421 393 I N 7.347 127.954 120.570 0.062 0.000 2.608 393 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 393 I C -0.890 175.228 176.117 0.002 0.000 1.049 393 I CA -0.710 60.606 61.300 0.026 0.000 1.063 393 I CB 2.232 40.245 38.000 0.021 0.000 1.248 393 I HN 0.457 nan 8.210 nan 0.000 0.424 394 M N 4.998 124.576 119.600 -0.035 0.000 2.224 394 M HA 0.374 4.854 4.480 -0.000 0.000 0.281 394 M C -1.395 174.862 176.300 -0.071 0.000 1.025 394 M CA -0.485 54.779 55.300 -0.060 0.000 0.954 394 M CB 2.367 34.911 32.600 -0.092 0.000 1.639 394 M HN 0.458 nan 8.290 nan 0.000 0.461 395 E N 2.629 122.796 120.200 -0.055 0.000 2.155 395 E HA 0.230 4.580 4.350 -0.000 0.000 0.264 395 E C -0.420 176.148 176.600 -0.054 0.000 0.886 395 E CA -0.448 55.923 56.400 -0.049 0.000 0.752 395 E CB 1.288 30.969 29.700 -0.031 0.000 1.133 395 E HN 0.689 nan 8.360 nan 0.000 0.414 396 N N 2.464 121.129 118.700 -0.060 0.000 2.666 396 N HA -0.196 4.544 4.740 -0.000 0.000 0.274 396 N C -1.115 174.353 175.510 -0.071 0.000 1.043 396 N CA 0.007 53.021 53.050 -0.059 0.000 0.782 396 N CB -0.150 38.312 38.487 -0.040 0.000 0.912 396 N HN 0.107 nan 8.380 nan 0.000 0.556 397 V N 1.659 121.518 119.914 -0.091 0.000 2.472 397 V HA 0.474 4.594 4.120 -0.000 0.000 0.290 397 V C 0.601 176.605 176.094 -0.149 0.000 1.037 397 V CA -0.136 62.098 62.300 -0.110 0.000 0.908 397 V CB 1.985 33.743 31.823 -0.107 0.000 0.985 397 V HN 0.314 nan 8.190 nan 0.000 0.454 398 T N 3.346 117.781 114.554 -0.198 0.000 2.916 398 T HA 0.787 5.137 4.350 -0.000 0.000 0.298 398 T C -0.595 173.840 174.700 -0.440 0.000 1.031 398 T CA -0.430 61.476 62.100 -0.324 0.000 0.993 398 T CB 1.854 70.513 68.868 -0.349 0.000 1.045 398 T HN 0.983 nan 8.240 nan 0.000 0.454 399 A N 2.344 124.833 122.820 -0.552 0.000 2.422 399 A HA 0.876 5.196 4.320 -0.000 0.000 0.302 399 A C -1.434 175.764 177.584 -0.642 0.000 1.041 399 A CA -0.694 51.031 52.037 -0.522 0.000 0.708 399 A CB 0.905 19.678 19.000 -0.379 0.000 1.257 399 A HN 0.624 nan 8.150 nan 0.000 0.414 400 F N -0.235 119.619 119.950 -0.160 0.000 2.450 400 F HA 0.560 5.087 4.527 -0.000 0.000 0.328 400 F C 0.003 175.711 175.800 -0.154 0.000 1.068 400 F CA -0.411 57.532 58.000 -0.093 0.000 1.007 400 F CB 0.857 39.857 39.000 0.000 0.000 1.251 400 F HN 0.623 nan 8.300 nan 0.000 0.492 401 W N 2.423 123.798 121.300 0.125 0.000 2.381 401 W HA 0.231 4.891 4.660 -0.000 0.000 0.321 401 W C 0.102 176.653 176.519 0.052 0.000 1.407 401 W CA 0.095 57.468 57.345 0.047 0.000 1.274 401 W CB 0.110 29.630 29.460 0.101 0.000 1.310 401 W HN 0.213 nan 8.180 nan 0.000 0.551 402 E N 2.347 122.676 120.200 0.215 0.000 2.263 402 E HA 0.210 4.560 4.350 -0.000 0.000 0.264 402 E C -0.470 176.279 176.600 0.248 0.000 0.923 402 E CA -0.987 55.518 56.400 0.175 0.000 0.802 402 E CB 1.355 31.098 29.700 0.071 0.000 1.228 402 E HN 0.428 nan 8.360 nan 0.000 0.417 403 E N -0.101 120.204 120.200 0.174 0.000 2.413 403 E HA 0.212 4.562 4.350 -0.000 0.000 0.263 403 E C 0.795 177.497 176.600 0.171 0.000 1.015 403 E CA 0.886 57.382 56.400 0.161 0.000 0.916 403 E CB 0.418 30.174 29.700 0.093 0.000 0.947 403 E HN 0.809 nan 8.360 nan 0.000 0.440 404 G N 3.089 111.992 108.800 0.171 0.000 2.454 404 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.225 404 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.225 404 G C 0.762 175.763 174.900 0.169 0.000 1.138 404 G CA 0.328 45.511 45.100 0.138 0.000 0.667 404 G HN 0.624 nan 8.290 nan 0.000 0.512 405 F N 2.798 122.796 119.950 0.081 0.000 2.147 405 F HA -0.005 4.522 4.527 -0.000 0.000 0.301 405 F C 2.434 178.289 175.800 0.091 0.000 1.084 405 F CA 2.893 60.916 58.000 0.039 0.000 1.268 405 F CB -0.498 38.484 39.000 -0.030 0.000 1.009 405 F HN 0.341 nan 8.300 nan 0.000 0.486 406 G N -0.313 108.659 108.800 0.287 0.000 2.422 406 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 406 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 406 G C 1.447 176.382 174.900 0.058 0.000 1.140 406 G CA 0.814 46.086 45.100 0.287 0.000 0.775 406 G HN 0.411 nan 8.290 nan 0.000 0.545 407 E N 0.494 120.715 120.200 0.034 0.000 2.072 407 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 407 E C 2.436 178.994 176.600 -0.070 0.000 0.982 407 E CA 0.365 56.759 56.400 -0.009 0.000 0.803 407 E CB -0.836 28.868 29.700 0.005 0.000 0.755 407 E HN 0.386 nan 8.360 nan 0.000 0.453 408 L N 1.281 122.433 121.223 -0.117 0.000 1.955 408 L HA -0.083 4.257 4.340 -0.000 0.000 0.213 408 L C 1.450 178.192 176.870 -0.215 0.000 1.072 408 L CA 1.322 56.063 54.840 -0.166 0.000 0.755 408 L CB -0.715 41.217 42.059 -0.211 0.000 0.888 408 L HN 0.044 nan 8.230 nan 0.000 0.432 432 H N 1.693 120.689 119.070 -0.123 0.000 2.436 432 H HA 0.283 4.839 4.556 -0.000 0.000 0.294 432 H C 1.900 177.137 175.328 -0.152 0.000 1.048 432 H CA 1.419 57.395 56.048 -0.119 0.000 1.353 432 H CB 0.035 29.726 29.762 -0.119 0.000 1.414 432 H HN 0.217 nan 8.280 nan 0.000 0.536 433 L N -0.743 120.384 121.223 -0.160 0.000 2.072 433 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 433 L C 2.169 178.992 176.870 -0.079 0.000 1.079 433 L CA 0.745 55.411 54.840 -0.290 0.000 0.752 433 L CB -0.280 41.187 42.059 -0.986 0.000 0.906 433 L HN 0.421 nan 8.230 nan 0.000 0.436 434 C N -0.480 118.805 119.300 -0.025 0.000 2.422 434 C HA -0.115 4.345 4.460 -0.000 0.000 0.279 434 C C 2.642 177.649 174.990 0.029 0.000 1.305 434 C CA 0.158 59.232 59.018 0.094 0.000 1.757 434 C CB -0.717 27.084 27.740 0.101 0.000 1.962 434 C HN 0.395 nan 8.230 nan 0.000 0.499 435 L N 0.348 121.560 121.223 -0.017 0.000 2.179 435 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 435 L C 2.308 179.168 176.870 -0.017 0.000 1.096 435 L CA 1.599 56.422 54.840 -0.029 0.000 0.779 435 L CB -0.394 41.630 42.059 -0.059 0.000 0.922 435 L HN 0.160 nan 8.230 nan 0.000 0.443 436 V N -0.529 119.384 119.914 -0.002 0.000 3.406 436 V HA 0.225 4.345 4.120 -0.000 0.000 0.263 436 V C 1.397 177.486 176.094 -0.007 0.000 1.172 436 V CA 0.708 63.009 62.300 0.002 0.000 1.140 436 V CB -0.893 30.940 31.823 0.016 0.000 0.784 436 V HN 0.598 nan 8.190 nan 0.000 0.467 437 G N 2.240 111.040 108.800 -0.001 0.000 2.314 437 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.292 437 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.292 437 G C 0.037 174.990 174.900 0.088 0.000 1.059 437 G CA 0.485 45.553 45.100 -0.053 0.000 0.982 437 G HN 0.520 nan 8.290 nan 0.000 0.505 438 N N 0.966 119.825 118.700 0.265 0.000 2.488 438 N HA 0.329 5.068 4.740 -0.000 0.000 0.274 438 N C -2.077 173.814 175.510 0.635 0.000 1.111 438 N CA -1.453 51.829 53.050 0.386 0.000 0.974 438 N CB 1.551 40.192 38.487 0.255 0.000 1.089 438 N HN 0.194 nan 8.380 nan 0.000 0.465 439 P HA -0.032 nan 4.420 nan 0.000 0.271 439 P C 0.640 177.987 177.300 0.079 0.000 1.220 439 P CA -0.077 63.091 63.100 0.113 0.000 0.768 439 P CB 1.533 33.204 31.700 -0.049 0.000 0.848 440 V N 4.323 124.143 119.914 -0.157 0.000 2.878 440 V HA 0.120 4.240 4.120 -0.000 0.000 0.250 440 V C 0.629 176.621 176.094 -0.169 0.000 1.075 440 V CA 1.097 63.254 62.300 -0.238 0.000 1.096 440 V CB -0.204 31.192 31.823 -0.712 0.000 0.724 440 V HN 0.374 nan 8.190 nan 0.000 0.467 441 L N 1.054 122.140 121.223 -0.229 0.000 2.470 441 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 441 L C -0.810 175.937 176.870 -0.206 0.000 0.964 441 L CA -0.358 54.377 54.840 -0.175 0.000 0.839 441 L CB 2.028 43.976 42.059 -0.185 0.000 1.276 441 L HN -0.034 nan 8.230 nan 0.000 0.403 442 K N 3.497 123.820 120.400 -0.128 0.000 2.376 442 K HA 0.394 4.714 4.320 -0.000 0.000 0.257 442 K C -0.379 176.171 176.600 -0.083 0.000 0.939 442 K CA -0.527 55.688 56.287 -0.120 0.000 0.809 442 K CB 1.030 33.492 32.500 -0.063 0.000 1.121 442 K HN 0.606 nan 8.250 nan 0.000 0.425 443 N N 3.755 122.399 118.700 -0.092 0.000 2.686 443 N HA -0.197 4.543 4.740 -0.000 0.000 0.261 443 N C -0.634 174.830 175.510 -0.076 0.000 1.001 443 N CA 0.791 53.798 53.050 -0.071 0.000 0.764 443 N CB -0.756 37.706 38.487 -0.042 0.000 0.898 443 N HN 0.476 nan 8.380 nan 0.000 0.544 444 I N 0.937 121.447 120.570 -0.100 0.000 2.395 444 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 444 I C 0.673 176.699 176.117 -0.152 0.000 1.023 444 I CA 0.075 61.303 61.300 -0.120 0.000 1.350 444 I CB 0.944 38.872 38.000 -0.121 0.000 1.409 444 I HN 0.095 nan 8.210 nan 0.000 0.507 445 N N 7.184 125.749 118.700 -0.226 0.000 2.310 445 N HA 0.705 5.445 4.740 -0.000 0.000 0.292 445 N C -1.302 173.828 175.510 -0.632 0.000 1.049 445 N CA -0.432 52.454 53.050 -0.273 0.000 0.849 445 N CB 3.026 41.424 38.487 -0.148 0.000 1.532 445 N HN 0.379 nan 8.380 nan 0.000 0.479 446 L N -0.082 120.845 121.223 -0.493 0.000 2.612 446 L HA 0.601 4.941 4.340 -0.000 0.000 0.256 446 L C -1.118 175.699 176.870 -0.088 0.000 0.949 446 L CA -0.793 53.665 54.840 -0.636 0.000 0.867 446 L CB 1.594 43.258 42.059 -0.658 0.000 1.417 446 L HN 0.381 nan 8.230 nan 0.000 0.414 447 N N 1.850 120.650 118.700 0.168 0.000 2.577 447 N HA 0.702 5.442 4.740 -0.000 0.000 0.275 447 N C -1.681 173.930 175.510 0.168 0.000 1.091 447 N CA -0.368 52.767 53.050 0.142 0.000 0.843 447 N CB 1.034 39.602 38.487 0.134 0.000 1.295 447 N HN 0.683 nan 8.380 nan 0.000 0.530 448 I N 2.311 122.954 120.570 0.121 0.000 2.339 448 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 448 I C 0.466 176.634 176.117 0.085 0.000 0.994 448 I CA -0.660 60.709 61.300 0.115 0.000 1.191 448 I CB 1.201 39.268 38.000 0.112 0.000 1.343 448 I HN 0.465 nan 8.210 nan 0.000 0.458 449 E N 5.494 125.740 120.200 0.076 0.000 2.373 449 E HA 0.186 4.536 4.350 -0.000 0.000 0.263 449 E C -0.137 176.498 176.600 0.058 0.000 1.073 449 E CA -0.687 55.748 56.400 0.059 0.000 0.894 449 E CB 1.130 30.860 29.700 0.050 0.000 1.008 449 E HN 0.341 nan 8.360 nan 0.000 0.420 450 K N 0.078 120.509 120.400 0.050 0.000 2.524 450 K HA 0.065 4.385 4.320 -0.000 0.000 0.279 450 K C 0.964 177.593 176.600 0.049 0.000 0.993 450 K CA 0.895 57.212 56.287 0.050 0.000 1.030 450 K CB 0.030 32.556 32.500 0.043 0.000 0.891 450 K HN 0.860 nan 8.250 nan 0.000 0.488 451 G N 1.639 110.472 108.800 0.055 0.000 2.168 451 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 451 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 451 G C -0.130 174.796 174.900 0.044 0.000 0.977 451 G CA 0.227 45.354 45.100 0.046 0.000 0.659 451 G HN 0.658 nan 8.290 nan 0.000 0.533 452 E N -0.599 119.636 120.200 0.057 0.000 2.250 452 E HA 0.629 4.979 4.350 -0.000 0.000 0.269 452 E C 0.160 176.806 176.600 0.078 0.000 1.018 452 E CA -0.742 55.696 56.400 0.063 0.000 0.873 452 E CB 1.323 31.066 29.700 0.072 0.000 1.134 452 E HN 0.333 nan 8.360 nan 0.000 0.403 453 M N 3.155 122.805 119.600 0.083 0.000 2.311 453 M HA 0.335 4.815 4.480 -0.000 0.000 0.325 453 M C -1.791 174.593 176.300 0.140 0.000 1.061 453 M CA -0.993 54.370 55.300 0.105 0.000 0.957 453 M CB 1.059 33.713 32.600 0.089 0.000 1.646 453 M HN 0.363 nan 8.290 nan 0.000 0.434 454 L N 5.218 126.537 121.223 0.159 0.000 2.287 454 L HA 0.778 5.118 4.340 -0.000 0.000 0.287 454 L C -0.978 176.016 176.870 0.207 0.000 1.022 454 L CA -0.035 54.920 54.840 0.191 0.000 0.814 454 L CB 1.373 43.543 42.059 0.186 0.000 1.217 454 L HN 0.792 nan 8.230 nan 0.000 0.420 455 A N 6.686 129.645 122.820 0.232 0.000 2.289 455 A HA 0.674 4.994 4.320 -0.000 0.000 0.298 455 A C -0.462 177.265 177.584 0.238 0.000 1.208 455 A CA -0.368 51.817 52.037 0.247 0.000 0.845 455 A CB 0.052 19.213 19.000 0.268 0.000 1.125 455 A HN 0.727 nan 8.150 nan 0.000 0.517 456 I N 2.418 123.118 120.570 0.216 0.000 2.389 456 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 456 I C 0.438 176.669 176.117 0.191 0.000 0.999 456 I CA -0.042 61.377 61.300 0.197 0.000 1.129 456 I CB 2.037 40.135 38.000 0.164 0.000 1.288 456 I HN 0.730 nan 8.210 nan 0.000 0.444 457 T N 3.609 118.278 114.554 0.192 0.000 2.693 457 T HA 0.948 5.298 4.350 -0.000 0.000 0.278 457 T C -0.455 174.348 174.700 0.171 0.000 0.994 457 T CA -0.187 62.023 62.100 0.183 0.000 1.033 457 T CB 2.035 71.024 68.868 0.202 0.000 1.342 457 T HN 0.913 nan 8.240 nan 0.000 0.538 458 G N 0.782 109.684 108.800 0.169 0.000 2.359 458 G HA2 0.388 4.348 3.960 -0.000 0.000 0.293 458 G HA3 0.388 4.348 3.960 -0.000 0.000 0.293 458 G C -0.545 174.453 174.900 0.164 0.000 1.300 458 G CA 0.028 45.225 45.100 0.162 0.000 0.888 458 G HN 1.306 nan 8.290 nan 0.000 0.541 459 S N -0.982 114.836 115.700 0.196 0.000 2.593 459 S HA 0.541 5.011 4.470 -0.000 0.000 0.269 459 S C 0.742 175.443 174.600 0.167 0.000 1.334 459 S CA 0.780 59.099 58.200 0.198 0.000 1.015 459 S CB 1.415 64.825 63.200 0.351 0.000 0.912 459 S HN 1.814 nan 8.310 nan 0.000 0.541 460 T N 1.009 115.641 114.554 0.131 0.000 2.902 460 T HA 0.411 4.761 4.350 -0.000 0.000 0.301 460 T C 1.415 176.180 174.700 0.109 0.000 1.012 460 T CA 1.013 63.177 62.100 0.105 0.000 1.151 460 T CB -0.980 67.935 68.868 0.078 0.000 0.946 460 T HN 2.125 nan 8.240 nan 0.000 0.542 461 G N 3.301 112.164 108.800 0.105 0.000 2.147 461 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 461 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 461 G C 0.637 175.605 174.900 0.112 0.000 1.005 461 G CA 0.619 45.785 45.100 0.111 0.000 0.713 461 G HN 1.484 nan 8.290 nan 0.000 0.515 462 S N -0.772 114.995 115.700 0.113 0.000 2.660 462 S HA 0.465 4.935 4.470 -0.000 0.000 0.227 462 S C 1.845 176.497 174.600 0.088 0.000 0.948 462 S CA 0.847 59.107 58.200 0.099 0.000 0.948 462 S CB 0.534 63.817 63.200 0.139 0.000 0.779 462 S HN 2.258 nan 8.310 nan 0.000 0.487 463 G N 1.624 110.479 108.800 0.091 0.000 2.132 463 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.234 463 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.234 463 G C 0.741 175.683 174.900 0.070 0.000 0.989 463 G CA 0.412 45.552 45.100 0.068 0.000 0.676 463 G HN 0.500 nan 8.290 nan 0.000 0.522 464 K N -0.483 119.971 120.400 0.092 0.000 1.991 464 K HA -0.092 4.228 4.320 -0.000 0.000 0.212 464 K C 2.627 179.286 176.600 0.099 0.000 1.049 464 K CA 1.989 58.336 56.287 0.100 0.000 0.932 464 K CB -0.392 32.178 32.500 0.116 0.000 0.717 464 K HN 0.343 nan 8.250 nan 0.000 0.441 465 T N 0.870 115.488 114.554 0.105 0.000 2.788 465 T HA -0.111 4.238 4.350 -0.000 0.000 0.268 465 T C 2.080 176.836 174.700 0.094 0.000 1.044 465 T CA 1.424 63.592 62.100 0.113 0.000 1.139 465 T CB -0.173 68.758 68.868 0.105 0.000 0.867 465 T HN 0.143 nan 8.240 nan 0.000 0.454 466 S N 1.252 117.017 115.700 0.107 0.000 2.382 466 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 466 S C 1.912 176.553 174.600 0.069 0.000 1.027 466 S CA 0.641 58.951 58.200 0.183 0.000 0.991 466 S CB -0.468 62.829 63.200 0.161 0.000 0.823 466 S HN 0.313 nan 8.310 nan 0.000 0.469 467 L N 1.368 122.608 121.223 0.027 0.000 2.079 467 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 467 L C 1.748 178.616 176.870 -0.004 0.000 1.081 467 L CA 1.586 56.422 54.840 -0.006 0.000 0.752 467 L CB -0.849 41.213 42.059 0.006 0.000 0.896 467 L HN 0.172 nan 8.230 nan 0.000 0.433 468 L N -1.048 120.186 121.223 0.018 0.000 2.044 468 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 468 L C 2.488 179.298 176.870 -0.099 0.000 1.075 468 L CA 1.577 56.409 54.840 -0.014 0.000 0.747 468 L CB -0.979 41.113 42.059 0.053 0.000 0.903 468 L HN 0.238 nan 8.230 nan 0.000 0.435 469 M N -1.318 118.231 119.600 -0.084 0.000 2.195 469 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 469 M C 2.317 178.594 176.300 -0.037 0.000 1.066 469 M CA 1.396 56.647 55.300 -0.082 0.000 1.089 469 M CB -1.171 31.483 32.600 0.091 0.000 1.377 469 M HN 0.231 nan 8.290 nan 0.000 0.411 470 L N 0.926 122.130 121.223 -0.032 0.000 1.989 470 L HA -0.163 4.176 4.340 -0.000 0.000 0.211 470 L C 2.251 179.108 176.870 -0.021 0.000 1.071 470 L CA 1.829 56.638 54.840 -0.052 0.000 0.749 470 L CB -0.650 41.367 42.059 -0.070 0.000 0.890 470 L HN 0.202 nan 8.230 nan 0.000 0.431 471 I N -1.102 119.454 120.570 -0.023 0.000 2.361 471 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 471 I C 2.101 178.217 176.117 -0.002 0.000 1.133 471 I CA 1.040 62.339 61.300 -0.002 0.000 1.413 471 I CB -0.356 37.569 38.000 -0.125 0.000 1.073 471 I HN 0.233 nan 8.210 nan 0.000 0.424 472 L N 0.908 122.083 121.223 -0.079 0.000 2.622 472 L HA 0.056 4.396 4.340 -0.000 0.000 0.233 472 L C 1.502 178.353 176.870 -0.032 0.000 1.156 472 L CA 0.522 55.306 54.840 -0.094 0.000 0.866 472 L CB -0.696 41.227 42.059 -0.227 0.000 0.980 472 L HN 0.541 nan 8.230 nan 0.000 0.448 473 G N 0.094 108.892 108.800 -0.002 0.000 2.198 473 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 473 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 473 G C 0.735 175.630 174.900 -0.008 0.000 1.025 473 G CA 0.337 45.437 45.100 0.001 0.000 0.769 473 G HN 0.396 nan 8.290 nan 0.000 0.507 474 E N -1.493 118.703 120.200 -0.006 0.000 2.452 474 E HA 0.225 4.575 4.350 -0.000 0.000 0.197 474 E C 0.685 177.329 176.600 0.074 0.000 1.022 474 E CA 0.155 56.575 56.400 0.033 0.000 0.890 474 E CB 0.548 30.265 29.700 0.028 0.000 0.918 474 E HN 0.555 nan 8.360 nan 0.000 0.496 475 L N 2.318 123.536 121.223 -0.008 0.000 2.406 475 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 475 L C -0.478 176.303 176.870 -0.148 0.000 0.980 475 L CA -0.643 54.100 54.840 -0.161 0.000 0.831 475 L CB 1.413 43.256 42.059 -0.360 0.000 1.253 475 L HN -0.177 nan 8.230 nan 0.000 0.406 476 E N 4.361 124.480 120.200 -0.134 0.000 2.366 476 E HA 0.432 4.782 4.350 -0.000 0.000 0.266 476 E C -0.814 175.715 176.600 -0.118 0.000 1.051 476 E CA -0.492 55.852 56.400 -0.093 0.000 0.884 476 E CB 1.562 31.231 29.700 -0.050 0.000 1.006 476 E HN 0.682 nan 8.360 nan 0.000 0.417 477 A N 3.140 125.904 122.820 -0.093 0.000 2.316 477 A HA 0.284 4.604 4.320 -0.000 0.000 0.311 477 A C 0.941 178.485 177.584 -0.065 0.000 1.339 477 A CA -0.542 51.431 52.037 -0.106 0.000 0.960 477 A CB 0.199 19.144 19.000 -0.091 0.000 1.152 477 A HN 0.640 nan 8.150 nan 0.000 0.547 478 S N 1.695 117.359 115.700 -0.061 0.000 2.402 478 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 478 S C 0.660 175.278 174.600 0.030 0.000 1.021 478 S CA 1.311 59.540 58.200 0.049 0.000 0.974 478 S CB -0.030 63.314 63.200 0.241 0.000 0.800 478 S HN 0.843 nan 8.310 nan 0.000 0.484 479 E N -1.263 118.916 120.200 -0.036 0.000 2.393 479 E HA 0.566 4.916 4.350 -0.000 0.000 0.273 479 E C -0.188 176.379 176.600 -0.054 0.000 0.918 479 E CA -0.508 55.876 56.400 -0.026 0.000 0.773 479 E CB 2.190 31.882 29.700 -0.013 0.000 1.275 479 E HN 0.252 nan 8.360 nan 0.000 0.451 480 G N 0.721 109.497 108.800 -0.039 0.000 2.746 480 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.685 480 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.685 480 G C -0.834 174.039 174.900 -0.044 0.000 1.350 480 G CA -0.800 44.273 45.100 -0.046 0.000 0.837 480 G HN 0.403 nan 8.290 nan 0.000 0.564 481 I N 0.520 121.064 120.570 -0.042 0.000 2.412 481 I HA 0.618 4.787 4.170 -0.000 0.000 0.296 481 I C 0.402 176.494 176.117 -0.042 0.000 0.987 481 I CA -0.814 60.462 61.300 -0.040 0.000 1.180 481 I CB 1.885 39.865 38.000 -0.033 0.000 1.340 481 I HN 0.615 nan 8.210 nan 0.000 0.455 482 I N 6.531 127.074 120.570 -0.046 0.000 2.448 482 I HA 0.352 4.522 4.170 -0.000 0.000 0.281 482 I C -1.084 174.998 176.117 -0.059 0.000 1.027 482 I CA -0.434 60.846 61.300 -0.032 0.000 1.111 482 I CB 0.581 38.569 38.000 -0.020 0.000 1.236 482 I HN 0.567 nan 8.210 nan 0.000 0.452 483 K N 6.758 127.140 120.400 -0.029 0.000 2.274 483 K HA 0.630 4.950 4.320 -0.000 0.000 0.262 483 K C -1.288 175.329 176.600 0.028 0.000 0.961 483 K CA -0.649 55.606 56.287 -0.053 0.000 0.833 483 K CB 1.464 33.949 32.500 -0.025 0.000 1.102 483 K HN 0.734 nan 8.250 nan 0.000 0.436 484 H N -1.148 117.914 119.070 -0.013 0.000 2.984 484 H HA 0.446 5.002 4.556 -0.000 0.000 0.298 484 H C -1.667 173.654 175.328 -0.012 0.000 1.378 484 H CA -1.112 54.930 56.048 -0.009 0.000 1.241 484 H CB 0.825 30.581 29.762 -0.010 0.000 1.894 484 H HN 0.523 nan 8.280 nan 0.000 0.511 485 S N 1.064 116.889 115.700 0.207 0.000 2.556 485 S HA 0.870 5.340 4.470 -0.000 0.000 0.271 485 S C 0.207 174.883 174.600 0.127 0.000 1.135 485 S CA -0.230 58.040 58.200 0.117 0.000 0.858 485 S CB 1.693 64.907 63.200 0.024 0.000 1.114 485 S HN 2.282 nan 8.310 nan 0.000 0.468 486 G N 1.565 110.417 108.800 0.087 0.000 2.483 486 G HA2 0.036 3.996 3.960 -0.000 0.000 0.521 486 G HA3 0.036 3.996 3.960 -0.000 0.000 0.521 486 G C -1.138 173.783 174.900 0.034 0.000 1.278 486 G CA -1.018 44.109 45.100 0.046 0.000 0.965 486 G HN 0.917 nan 8.290 nan 0.000 0.504 487 R N -1.151 119.344 120.500 -0.007 0.000 2.539 487 R HA 0.558 4.897 4.340 -0.000 0.000 0.275 487 R C 0.139 176.382 176.300 -0.095 0.000 1.077 487 R CA -0.103 55.977 56.100 -0.033 0.000 1.097 487 R CB 1.585 31.861 30.300 -0.040 0.000 1.018 487 R HN 0.930 nan 8.270 nan 0.000 0.483 488 V N 1.022 120.879 119.914 -0.094 0.000 2.735 488 V HA 0.468 4.588 4.120 -0.000 0.000 0.310 488 V C -0.961 175.062 176.094 -0.117 0.000 1.061 488 V CA -0.424 61.784 62.300 -0.154 0.000 0.913 488 V CB 2.245 33.995 31.823 -0.121 0.000 1.005 488 V HN 0.772 nan 8.190 nan 0.000 0.428 489 S N 5.734 121.314 115.700 -0.200 0.000 2.449 489 S HA 0.695 5.165 4.470 -0.000 0.000 0.310 489 S C -1.255 173.442 174.600 0.160 0.000 1.096 489 S CA -0.460 57.718 58.200 -0.037 0.000 1.095 489 S CB 0.916 64.039 63.200 -0.128 0.000 1.007 489 S HN 0.804 nan 8.310 nan 0.000 0.474 490 F N 5.374 125.366 119.950 0.069 0.000 2.467 490 F HA 0.635 5.162 4.527 -0.000 0.000 0.336 490 F C -0.520 175.374 175.800 0.156 0.000 1.123 490 F CA -1.346 56.715 58.000 0.101 0.000 0.964 490 F CB 1.185 40.237 39.000 0.087 0.000 1.136 490 F HN 0.635 nan 8.300 nan 0.000 0.447 491 C N 7.633 126.637 119.300 -0.493 0.000 2.294 491 C HA 0.684 5.144 4.460 -0.000 0.000 0.319 491 C C 0.011 174.526 174.990 -0.793 0.000 1.164 491 C CA -0.271 58.460 59.018 -0.478 0.000 1.497 491 C CB -1.396 26.228 27.740 -0.193 0.000 2.061 491 C HN 0.954 nan 8.230 nan 0.000 0.438 492 S N 3.905 119.048 115.700 -0.927 0.000 2.593 492 S HA 0.099 4.569 4.470 -0.000 0.000 0.269 492 S C 1.033 175.582 174.600 -0.086 0.000 1.334 492 S CA 0.044 57.937 58.200 -0.513 0.000 1.015 492 S CB 0.855 64.021 63.200 -0.057 0.000 0.912 492 S HN 0.933 nan 8.310 nan 0.000 0.541 493 Q N 0.094 119.940 119.800 0.076 0.000 2.226 493 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 493 Q C -0.002 176.113 176.000 0.191 0.000 0.975 493 Q CA 0.790 56.661 55.803 0.113 0.000 0.866 493 Q CB -0.063 28.757 28.738 0.137 0.000 0.915 493 Q HN 0.726 nan 8.270 nan 0.000 0.440 494 F N 1.487 121.496 119.950 0.098 0.000 2.421 494 F HA 0.298 4.825 4.527 -0.000 0.000 0.358 494 F C -0.777 175.129 175.800 0.176 0.000 1.115 494 F CA -0.912 57.168 58.000 0.134 0.000 1.160 494 F CB 0.966 40.046 39.000 0.133 0.000 1.123 494 F HN -0.240 nan 8.300 nan 0.000 0.508 495 S N 8.087 123.551 115.700 -0.393 0.000 2.430 495 S HA 0.154 4.624 4.470 -0.000 0.000 0.282 495 S C -0.554 173.614 174.600 -0.719 0.000 1.186 495 S CA -0.575 57.360 58.200 -0.442 0.000 1.060 495 S CB -0.265 62.760 63.200 -0.292 0.000 0.966 495 S HN 0.647 nan 8.310 nan 0.000 0.501 496 W N 3.492 124.417 121.300 -0.625 0.000 2.496 496 W HA 0.655 5.315 4.660 -0.000 0.000 0.327 496 W C -1.385 174.993 176.519 -0.234 0.000 1.086 496 W CA -1.375 55.672 57.345 -0.496 0.000 1.222 496 W CB 0.130 29.447 29.460 -0.239 0.000 1.304 496 W HN 0.183 nan 8.180 nan 0.000 0.547 497 I N 5.906 126.480 120.570 0.006 0.000 2.418 497 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 497 I C 0.473 176.661 176.117 0.119 0.000 1.008 497 I CA -1.515 59.759 61.300 -0.043 0.000 1.104 497 I CB 1.631 39.588 38.000 -0.073 0.000 1.264 497 I HN 0.522 nan 8.210 nan 0.000 0.438 498 M N 6.614 126.299 119.600 0.142 0.000 2.359 498 M HA 0.658 5.138 4.480 -0.000 0.000 0.322 498 M C -2.641 173.703 176.300 0.075 0.000 1.166 498 M CA -1.635 53.770 55.300 0.176 0.000 1.067 498 M CB 0.837 33.586 32.600 0.248 0.000 1.523 498 M HN 0.093 nan 8.290 nan 0.000 0.467 499 P HA 0.400 nan 4.420 nan 0.000 0.268 499 P C -0.152 177.154 177.300 0.011 0.000 1.204 499 P CA 0.615 63.730 63.100 0.026 0.000 0.768 499 P CB 0.661 32.376 31.700 0.025 0.000 0.842 500 G N 0.985 109.778 108.800 -0.012 0.000 2.362 500 G HA2 0.258 4.218 3.960 -0.000 0.000 0.288 500 G HA3 0.258 4.218 3.960 -0.000 0.000 0.288 500 G C -0.671 174.204 174.900 -0.041 0.000 1.305 500 G CA -0.249 44.836 45.100 -0.025 0.000 0.910 500 G HN 0.614 nan 8.290 nan 0.000 0.518 501 T N -1.212 113.312 114.554 -0.050 0.000 2.849 501 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 501 T C 1.880 176.552 174.700 -0.046 0.000 1.004 501 T CA 0.030 62.099 62.100 -0.052 0.000 1.021 501 T CB 0.946 69.779 68.868 -0.058 0.000 1.013 501 T HN 0.644 nan 8.240 nan 0.000 0.527 502 I N 0.498 121.054 120.570 -0.023 0.000 2.264 502 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 502 I C 2.755 178.883 176.117 0.017 0.000 1.111 502 I CA 1.659 62.960 61.300 0.003 0.000 1.382 502 I CB -0.468 37.568 38.000 0.060 0.000 1.060 502 I HN 0.816 nan 8.210 nan 0.000 0.418 503 K N 1.449 121.853 120.400 0.007 0.000 2.057 503 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 503 K C 1.936 178.453 176.600 -0.139 0.000 1.050 503 K CA 1.454 57.709 56.287 -0.055 0.000 0.935 503 K CB -0.005 32.371 32.500 -0.205 0.000 0.715 503 K HN 0.269 nan 8.250 nan 0.000 0.439 504 E N 0.496 120.620 120.200 -0.126 0.000 2.085 504 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 504 E C 1.983 178.537 176.600 -0.076 0.000 0.994 504 E CA 1.198 57.533 56.400 -0.109 0.000 0.801 504 E CB -0.036 29.616 29.700 -0.079 0.000 0.743 504 E HN 0.343 nan 8.360 nan 0.000 0.453 505 N N 0.477 119.134 118.700 -0.072 0.000 2.166 505 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 505 N C 1.872 177.309 175.510 -0.121 0.000 1.019 505 N CA 0.994 53.983 53.050 -0.101 0.000 0.856 505 N CB -0.024 38.387 38.487 -0.127 0.000 0.993 505 N HN 0.206 nan 8.380 nan 0.000 0.426 506 I N 0.574 121.101 120.570 -0.073 0.000 2.286 506 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 506 I C 1.968 178.043 176.117 -0.069 0.000 1.104 506 I CA 0.791 62.063 61.300 -0.047 0.000 1.397 506 I CB -0.042 38.003 38.000 0.075 0.000 1.072 506 I HN 0.023 nan 8.210 nan 0.000 0.417 507 I N -0.489 120.004 120.570 -0.130 0.000 2.480 507 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 507 I C 1.649 177.785 176.117 0.033 0.000 1.124 507 I CA 0.356 61.574 61.300 -0.137 0.000 1.444 507 I CB -0.148 37.738 38.000 -0.189 0.000 1.098 507 I HN 0.247 nan 8.210 nan 0.000 0.428 508 S N 0.491 116.199 115.700 0.013 0.000 4.139 508 S HA -0.290 4.180 4.470 -0.000 0.000 0.603 508 S C 1.197 175.847 174.600 0.083 0.000 1.897 508 S CA 1.024 59.267 58.200 0.072 0.000 4.241 508 S CB -1.657 61.622 63.200 0.133 0.000 0.221 508 S HN 0.585 nan 8.310 nan 0.000 0.488 509 G N 1.054 109.926 108.800 0.120 0.000 4.098 509 G HA2 0.527 4.487 3.960 -0.000 0.000 0.300 509 G HA3 0.527 4.487 3.960 -0.000 0.000 0.300 509 G C -0.470 174.505 174.900 0.126 0.000 1.187 509 G CA 0.212 45.376 45.100 0.107 0.000 0.964 509 G HN 0.586 nan 8.290 nan 0.000 0.559 510 V N 0.859 120.874 119.914 0.169 0.000 2.715 510 V HA 0.474 4.594 4.120 -0.000 0.000 0.310 510 V C 0.634 176.868 176.094 0.233 0.000 1.054 510 V CA -1.063 61.365 62.300 0.215 0.000 0.928 510 V CB 1.763 33.784 31.823 0.330 0.000 1.007 510 V HN 0.433 nan 8.190 nan 0.000 0.437 511 S N 2.789 118.599 115.700 0.184 0.000 2.558 511 S HA 0.120 4.590 4.470 -0.000 0.000 0.293 511 S C -0.628 174.135 174.600 0.271 0.000 1.292 511 S CA -0.061 58.241 58.200 0.171 0.000 1.063 511 S CB -0.180 63.082 63.200 0.102 0.000 0.831 511 S HN 0.675 nan 8.310 nan 0.000 0.499 512 Y N 2.088 122.445 120.300 0.095 0.000 2.319 512 Y HA 0.415 4.965 4.550 -0.000 0.000 0.328 512 Y C -0.124 175.835 175.900 0.100 0.000 1.133 512 Y CA -0.484 57.665 58.100 0.081 0.000 1.265 512 Y CB 0.837 39.267 38.460 -0.050 0.000 1.218 512 Y HN 0.833 nan 8.280 nan 0.000 0.508 513 D N 5.274 125.383 120.400 -0.485 0.000 2.602 513 D HA 0.098 4.738 4.640 -0.000 0.000 0.245 513 D C 0.261 176.181 176.300 -0.633 0.000 1.325 513 D CA -0.312 53.445 54.000 -0.405 0.000 0.952 513 D CB 1.341 42.076 40.800 -0.109 0.000 1.317 513 D HN 0.872 nan 8.370 nan 0.000 0.577 514 E N 2.575 122.338 120.200 -0.727 0.000 2.110 514 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 514 E C 0.755 177.426 176.600 0.118 0.000 0.988 514 E CA 1.242 57.431 56.400 -0.351 0.000 0.804 514 E CB 0.176 29.851 29.700 -0.042 0.000 0.745 514 E HN 0.499 nan 8.360 nan 0.000 0.458 515 Y N 0.393 120.671 120.300 -0.038 0.000 2.293 515 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 515 Y C 2.362 178.278 175.900 0.026 0.000 1.137 515 Y CA 0.910 59.012 58.100 0.003 0.000 1.202 515 Y CB -0.770 37.685 38.460 -0.008 0.000 0.990 515 Y HN 0.053 nan 8.280 nan 0.000 0.537 516 R N -0.631 119.987 120.500 0.198 0.000 2.066 516 R HA -0.227 4.113 4.340 -0.000 0.000 0.232 516 R C 2.266 178.748 176.300 0.305 0.000 1.131 516 R CA 1.486 57.700 56.100 0.191 0.000 0.955 516 R CB -0.825 29.559 30.300 0.139 0.000 0.851 516 R HN 0.295 nan 8.270 nan 0.000 0.432 517 Y N 1.665 122.098 120.300 0.222 0.000 2.081 517 Y HA -0.261 4.289 4.550 -0.000 0.000 0.280 517 Y C 1.942 177.898 175.900 0.093 0.000 1.163 517 Y CA 2.059 60.228 58.100 0.115 0.000 1.135 517 Y CB -0.193 38.256 38.460 -0.019 0.000 0.970 517 Y HN -0.012 nan 8.280 nan 0.000 0.498 518 K N -0.682 119.715 120.400 -0.004 0.000 2.147 518 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 518 K C 2.570 179.107 176.600 -0.105 0.000 1.049 518 K CA 1.320 57.541 56.287 -0.111 0.000 0.936 518 K CB -0.353 32.183 32.500 0.060 0.000 0.722 518 K HN 0.264 nan 8.250 nan 0.000 0.446 519 S N 0.257 115.944 115.700 -0.022 0.000 2.368 519 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 519 S C 1.920 176.490 174.600 -0.051 0.000 1.029 519 S CA 0.972 59.156 58.200 -0.027 0.000 0.988 519 S CB -0.035 63.172 63.200 0.011 0.000 0.838 519 S HN 0.065 nan 8.310 nan 0.000 0.462 520 V N 1.317 121.211 119.914 -0.034 0.000 2.307 520 V HA -0.101 4.019 4.120 -0.000 0.000 0.245 520 V C 2.427 178.455 176.094 -0.110 0.000 1.045 520 V CA 1.626 63.906 62.300 -0.034 0.000 1.024 520 V CB -0.748 31.125 31.823 0.083 0.000 0.651 520 V HN 0.374 nan 8.190 nan 0.000 0.449 521 V N 0.169 119.941 119.914 -0.237 0.000 2.282 521 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 521 V C 2.462 178.469 176.094 -0.144 0.000 1.057 521 V CA 2.592 64.744 62.300 -0.247 0.000 1.032 521 V CB -0.704 30.872 31.823 -0.411 0.000 0.645 521 V HN 0.573 nan 8.190 nan 0.000 0.447 522 K N 0.100 120.423 120.400 -0.129 0.000 2.026 522 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 522 K C 2.176 178.736 176.600 -0.066 0.000 1.048 522 K CA 1.622 57.856 56.287 -0.088 0.000 0.929 522 K CB -0.343 32.110 32.500 -0.079 0.000 0.713 522 K HN 0.430 nan 8.250 nan 0.000 0.439 523 A N 0.400 123.181 122.820 -0.064 0.000 1.972 523 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 523 A C 1.998 179.564 177.584 -0.029 0.000 1.169 523 A CA 1.431 53.438 52.037 -0.050 0.000 0.635 523 A CB -0.561 18.406 19.000 -0.056 0.000 0.810 523 A HN 0.538 nan 8.150 nan 0.000 0.446 524 C N 0.003 119.285 119.300 -0.030 0.000 2.578 524 C HA 0.189 4.649 4.460 -0.000 0.000 0.285 524 C C 0.433 175.422 174.990 -0.002 0.000 1.297 524 C CA -0.147 58.870 59.018 -0.001 0.000 1.690 524 C CB -1.343 26.388 27.740 -0.016 0.000 1.773 524 C HN 0.674 nan 8.230 nan 0.000 0.594 525 Q N -0.548 119.241 119.800 -0.019 0.000 2.457 525 Q HA -0.220 4.120 4.340 -0.000 0.000 0.283 525 Q C 0.695 176.673 176.000 -0.037 0.000 1.234 525 Q CA 0.721 56.511 55.803 -0.022 0.000 0.877 525 Q CB -1.961 26.780 28.738 0.004 0.000 1.250 525 Q HN 0.681 nan 8.270 nan 0.000 0.481 526 L N -0.846 120.344 121.223 -0.056 0.000 2.558 526 L HA -0.049 4.291 4.340 -0.000 0.000 0.225 526 L C 2.425 179.247 176.870 -0.081 0.000 1.128 526 L CA 0.516 55.318 54.840 -0.063 0.000 0.868 526 L CB -0.023 41.996 42.059 -0.067 0.000 1.006 526 L HN 0.306 nan 8.230 nan 0.000 0.454 527 Q N -0.187 119.563 119.800 -0.083 0.000 2.079 527 Q HA -0.256 4.084 4.340 -0.000 0.000 0.200 527 Q C 2.056 177.992 176.000 -0.106 0.000 0.974 527 Q CA 1.521 57.272 55.803 -0.087 0.000 0.840 527 Q CB 0.151 28.845 28.738 -0.073 0.000 0.898 527 Q HN 0.431 nan 8.270 nan 0.000 0.430 528 Q N 0.311 120.053 119.800 -0.096 0.000 2.234 528 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 528 Q C 1.210 177.105 176.000 -0.174 0.000 0.980 528 Q CA 1.454 57.192 55.803 -0.107 0.000 0.869 528 Q CB 0.137 28.833 28.738 -0.071 0.000 0.912 528 Q HN 0.394 nan 8.270 nan 0.000 0.436 529 D N -0.236 120.047 120.400 -0.195 0.000 2.202 529 D HA -0.029 4.611 4.640 -0.000 0.000 0.214 529 D C 1.939 177.851 176.300 -0.646 0.000 0.967 529 D CA 0.987 54.789 54.000 -0.330 0.000 0.871 529 D CB -0.153 40.555 40.800 -0.152 0.000 1.020 529 D HN 0.380 nan 8.370 nan 0.000 0.474 530 I N -0.295 120.066 120.570 -0.349 0.000 2.454 530 I HA -0.155 4.015 4.170 -0.000 0.000 0.254 530 I C 2.168 178.105 176.117 -0.299 0.000 1.156 530 I CA 1.260 62.404 61.300 -0.260 0.000 1.433 530 I CB -0.592 37.409 38.000 0.001 0.000 1.082 530 I HN -0.185 nan 8.210 nan 0.000 0.432 531 T N 0.930 115.322 114.554 -0.269 0.000 3.051 531 T HA -0.016 4.334 4.350 -0.000 0.000 0.269 531 T C 1.588 176.154 174.700 -0.224 0.000 1.127 531 T CA 1.163 63.155 62.100 -0.181 0.000 1.107 531 T CB -0.216 68.573 68.868 -0.131 0.000 0.898 531 T HN 0.501 nan 8.240 nan 0.000 0.517 532 K N -0.155 119.975 120.400 -0.450 0.000 2.393 532 K HA 0.140 4.460 4.320 -0.000 0.000 0.193 532 K C -0.444 176.051 176.600 -0.176 0.000 1.026 532 K CA 0.122 56.190 56.287 -0.366 0.000 1.064 532 K CB 0.327 32.533 32.500 -0.491 0.000 0.833 532 K HN 0.272 nan 8.250 nan 0.000 0.521 533 F N 0.163 120.109 119.950 -0.007 0.000 2.422 533 F HA 0.327 4.854 4.527 -0.000 0.000 0.333 533 F C 1.373 177.170 175.800 -0.004 0.000 1.095 533 F CA -1.781 56.215 58.000 -0.007 0.000 1.038 533 F CB 0.886 39.881 39.000 -0.009 0.000 1.156 533 F HN -0.146 nan 8.300 nan 0.000 0.483 534 A N 1.742 124.680 122.820 0.197 0.000 1.873 534 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 534 A C 1.604 179.241 177.584 0.090 0.000 1.193 534 A CA 1.711 53.809 52.037 0.102 0.000 0.629 534 A CB -0.448 18.592 19.000 0.067 0.000 0.826 534 A HN 0.661 nan 8.150 nan 0.000 0.447 535 E N 0.329 120.587 120.200 0.096 0.000 2.368 535 E HA 0.105 4.455 4.350 -0.000 0.000 0.188 535 E C 0.466 177.126 176.600 0.100 0.000 1.061 535 E CA 0.064 56.506 56.400 0.071 0.000 0.933 535 E CB -0.300 29.422 29.700 0.037 0.000 1.091 535 E HN 0.649 nan 8.360 nan 0.000 0.458 536 Q N 0.764 120.653 119.800 0.149 0.000 1.932 536 Q HA -0.254 4.086 4.340 -0.000 0.000 0.407 536 Q C 0.725 176.840 176.000 0.191 0.000 0.787 536 Q CA 2.125 58.019 55.803 0.151 0.000 0.852 536 Q CB -1.367 27.421 28.738 0.084 0.000 3.472 536 Q HN 0.449 nan 8.270 nan 0.000 0.793 537 D N 0.603 121.088 120.400 0.141 0.000 2.349 537 D HA -0.026 4.614 4.640 -0.000 0.000 0.224 537 D C 0.720 177.068 176.300 0.079 0.000 1.029 537 D CA 0.457 54.542 54.000 0.143 0.000 0.879 537 D CB -0.389 40.525 40.800 0.189 0.000 0.906 537 D HN 0.247 nan 8.370 nan 0.000 0.528 538 N N 0.284 119.017 118.700 0.055 0.000 2.268 538 N HA 0.006 4.746 4.740 -0.000 0.000 0.204 538 N C -0.248 175.260 175.510 -0.003 0.000 1.124 538 N CA 0.127 53.180 53.050 0.006 0.000 0.838 538 N CB 0.416 38.900 38.487 -0.004 0.000 0.994 538 N HN 0.067 nan 8.380 nan 0.000 0.489 539 T N 1.076 115.637 114.554 0.012 0.000 2.853 539 T HA 0.143 4.493 4.350 -0.000 0.000 0.298 539 T C 0.590 175.243 174.700 -0.079 0.000 0.978 539 T CA -0.093 61.977 62.100 -0.049 0.000 1.152 539 T CB 1.320 70.121 68.868 -0.112 0.000 0.914 539 T HN -0.196 nan 8.240 nan 0.000 0.539 540 V N 6.101 125.964 119.914 -0.086 0.000 2.488 540 V HA 0.295 4.415 4.120 -0.000 0.000 0.277 540 V C 0.405 176.441 176.094 -0.097 0.000 1.046 540 V CA -0.389 61.865 62.300 -0.077 0.000 0.986 540 V CB 0.430 32.218 31.823 -0.059 0.000 0.989 540 V HN 0.658 nan 8.190 nan 0.000 0.475 541 L N 3.839 125.014 121.223 -0.080 0.000 2.334 541 L HA 0.801 5.141 4.340 -0.000 0.000 0.270 541 L C 0.768 177.609 176.870 -0.048 0.000 1.018 541 L CA -0.468 54.324 54.840 -0.080 0.000 0.811 541 L CB 1.644 43.656 42.059 -0.079 0.000 1.271 541 L HN 0.727 nan 8.230 nan 0.000 0.443 542 G N -0.228 108.548 108.800 -0.040 0.000 2.461 542 G HA2 0.390 4.349 3.960 -0.000 0.000 0.329 542 G HA3 0.390 4.349 3.960 -0.000 0.000 0.329 542 G C -0.728 174.176 174.900 0.006 0.000 1.170 542 G CA -0.376 44.715 45.100 -0.015 0.000 0.935 542 G HN 0.598 nan 8.290 nan 0.000 0.492 543 E N -0.387 119.830 120.200 0.028 0.000 2.765 543 E HA 0.298 4.648 4.350 -0.000 0.000 0.256 543 E C 1.451 178.089 176.600 0.064 0.000 0.935 543 E CA 1.738 58.174 56.400 0.060 0.000 0.954 543 E CB -0.098 29.642 29.700 0.066 0.000 0.908 543 E HN 1.483 nan 8.360 nan 0.000 0.500 544 G N 3.078 111.926 108.800 0.080 0.000 2.253 544 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 544 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 544 G C 0.958 175.864 174.900 0.010 0.000 0.998 544 G CA 0.406 45.551 45.100 0.074 0.000 0.621 544 G HN 1.753 nan 8.290 nan 0.000 0.524 545 G N -0.788 108.005 108.800 -0.012 0.000 2.393 545 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.299 545 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.299 545 G C 1.255 176.135 174.900 -0.034 0.000 0.990 545 G CA 0.952 46.026 45.100 -0.044 0.000 1.118 545 G HN 1.516 nan 8.290 nan 0.000 0.513 546 V N 0.541 120.448 119.914 -0.012 0.000 2.324 546 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 546 V C 3.050 179.138 176.094 -0.009 0.000 1.060 546 V CA 3.119 65.420 62.300 0.002 0.000 1.042 546 V CB -0.770 31.061 31.823 0.013 0.000 0.650 546 V HN 0.960 nan 8.190 nan 0.000 0.450 547 T N -2.846 111.691 114.554 -0.028 0.000 3.085 547 T HA 0.111 4.460 4.350 -0.000 0.000 0.263 547 T C 0.635 175.320 174.700 -0.025 0.000 1.127 547 T CA 0.051 62.135 62.100 -0.027 0.000 1.103 547 T CB -0.217 68.624 68.868 -0.044 0.000 0.921 547 T HN 0.123 nan 8.240 nan 0.000 0.510 548 L N 2.980 124.181 121.223 -0.037 0.000 2.476 548 L HA 0.406 4.746 4.340 -0.000 0.000 0.255 548 L C 1.030 177.886 176.870 -0.022 0.000 1.218 548 L CA 0.092 54.919 54.840 -0.022 0.000 0.819 548 L CB 0.811 42.843 42.059 -0.045 0.000 1.119 548 L HN 0.462 nan 8.230 nan 0.000 0.485 549 S N -0.783 114.900 115.700 -0.028 0.000 2.707 549 S HA 0.469 4.938 4.470 -0.000 0.000 0.276 549 S C 1.008 175.518 174.600 -0.149 0.000 1.179 549 S CA -0.195 57.974 58.200 -0.052 0.000 0.992 549 S CB 1.042 64.219 63.200 -0.038 0.000 1.030 549 S HN 0.715 nan 8.310 nan 0.000 0.554 550 G N -0.004 108.670 108.800 -0.210 0.000 2.421 550 G HA2 0.125 4.085 3.960 -0.000 0.000 0.217 550 G HA3 0.125 4.085 3.960 -0.000 0.000 0.217 550 G C 1.287 175.570 174.900 -1.029 0.000 1.143 550 G CA 0.460 45.224 45.100 -0.560 0.000 0.784 550 G HN 0.961 nan 8.290 nan 0.000 0.541 551 G N 0.388 108.808 108.800 -0.634 0.000 2.418 551 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 551 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 551 G C 1.767 176.502 174.900 -0.274 0.000 1.158 551 G CA 1.030 45.880 45.100 -0.416 0.000 0.771 551 G HN 0.496 nan 8.290 nan 0.000 0.545 552 Q N -0.242 119.443 119.800 -0.193 0.000 2.050 552 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 552 Q C 2.809 178.718 176.000 -0.151 0.000 0.980 552 Q CA 1.025 56.761 55.803 -0.112 0.000 0.840 552 Q CB -0.152 28.567 28.738 -0.031 0.000 0.898 552 Q HN 0.367 nan 8.270 nan 0.000 0.424 553 R N -0.042 120.330 120.500 -0.213 0.000 2.092 553 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 553 R C 2.231 178.377 176.300 -0.256 0.000 1.119 553 R CA 1.068 57.033 56.100 -0.225 0.000 0.970 553 R CB -0.236 29.929 30.300 -0.226 0.000 0.864 553 R HN 0.209 nan 8.270 nan 0.000 0.440 554 A N 0.991 123.631 122.820 -0.301 0.000 1.898 554 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 554 A C 2.053 179.535 177.584 -0.170 0.000 1.181 554 A CA 0.960 52.863 52.037 -0.223 0.000 0.620 554 A CB -0.272 18.619 19.000 -0.181 0.000 0.819 554 A HN 0.191 nan 8.150 nan 0.000 0.442 555 R N -0.495 119.924 120.500 -0.135 0.000 2.081 555 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 555 R C 1.976 178.215 176.300 -0.102 0.000 1.131 555 R CA 1.576 57.630 56.100 -0.077 0.000 0.960 555 R CB -0.485 29.791 30.300 -0.040 0.000 0.856 555 R HN 0.570 nan 8.270 nan 0.000 0.436 556 I N -0.100 120.393 120.570 -0.129 0.000 2.226 556 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 556 I C 2.523 178.515 176.117 -0.209 0.000 1.100 556 I CA 1.089 62.303 61.300 -0.143 0.000 1.374 556 I CB -0.291 37.620 38.000 -0.149 0.000 1.057 556 I HN 0.137 nan 8.210 nan 0.000 0.413 557 S N 0.750 116.287 115.700 -0.273 0.000 2.383 557 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 557 S C 1.925 176.379 174.600 -0.242 0.000 1.026 557 S CA 1.117 59.097 58.200 -0.365 0.000 0.981 557 S CB -0.234 62.730 63.200 -0.393 0.000 0.818 557 S HN 0.309 nan 8.310 nan 0.000 0.472 558 L N 1.993 123.112 121.223 -0.173 0.000 1.994 558 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 558 L C 2.443 179.277 176.870 -0.061 0.000 1.071 558 L CA 2.202 56.974 54.840 -0.113 0.000 0.745 558 L CB -1.299 40.702 42.059 -0.097 0.000 0.892 558 L HN 0.271 nan 8.230 nan 0.000 0.431 559 A N -0.171 122.614 122.820 -0.059 0.000 1.892 559 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 559 A C 2.569 180.175 177.584 0.038 0.000 1.188 559 A CA 2.183 54.211 52.037 -0.016 0.000 0.631 559 A CB -0.820 18.157 19.000 -0.040 0.000 0.822 559 A HN 0.558 nan 8.150 nan 0.000 0.447 560 R N -0.501 119.985 120.500 -0.024 0.000 2.091 560 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 560 R C 2.278 178.646 176.300 0.113 0.000 1.136 560 R CA 1.632 57.738 56.100 0.011 0.000 0.959 560 R CB -0.406 29.797 30.300 -0.162 0.000 0.856 560 R HN 0.471 nan 8.270 nan 0.000 0.437 561 A N 0.046 122.910 122.820 0.073 0.000 1.897 561 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 561 A C 2.184 179.929 177.584 0.267 0.000 1.181 561 A CA 1.229 53.365 52.037 0.166 0.000 0.620 561 A CB -0.254 18.815 19.000 0.115 0.000 0.821 561 A HN 0.227 nan 8.150 nan 0.000 0.443 562 V N -1.350 118.641 119.914 0.128 0.000 2.809 562 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 562 V C 2.245 178.382 176.094 0.071 0.000 1.080 562 V CA 1.754 64.047 62.300 -0.010 0.000 1.102 562 V CB -1.007 30.765 31.823 -0.084 0.000 0.705 562 V HN 0.719 nan 8.190 nan 0.000 0.475 563 Y N 1.671 122.012 120.300 0.067 0.000 2.286 563 Y HA 0.046 4.596 4.550 -0.000 0.000 0.293 563 Y C 1.581 177.564 175.900 0.137 0.000 1.124 563 Y CA 0.826 58.979 58.100 0.089 0.000 1.178 563 Y CB 0.045 38.572 38.460 0.111 0.000 1.010 563 Y HN 0.143 nan 8.280 nan 0.000 0.536 564 K N 2.121 122.621 120.400 0.166 0.000 2.451 564 K HA -0.071 4.249 4.320 -0.000 0.000 0.280 564 K C -0.923 175.738 176.600 0.102 0.000 1.020 564 K CA 0.107 56.454 56.287 0.099 0.000 1.008 564 K CB 0.217 32.822 32.500 0.175 0.000 0.917 564 K HN 0.168 nan 8.250 nan 0.000 0.478 565 D N 3.133 123.529 120.400 -0.007 0.000 2.336 565 D HA 0.333 4.973 4.640 -0.000 0.000 0.249 565 D C -1.252 175.057 176.300 0.014 0.000 1.213 565 D CA -0.090 53.935 54.000 0.041 0.000 0.870 565 D CB 0.829 41.611 40.800 -0.031 0.000 1.076 565 D HN 0.597 nan 8.370 nan 0.000 0.483 566 A N 3.406 126.214 122.820 -0.020 0.000 2.569 566 A HA 0.413 4.733 4.320 -0.000 0.000 0.290 566 A C 0.336 177.808 177.584 -0.187 0.000 1.136 566 A CA -0.678 51.226 52.037 -0.223 0.000 0.710 566 A CB 1.332 20.032 19.000 -0.500 0.000 1.303 566 A HN 0.509 nan 8.150 nan 0.000 0.413 567 D N -0.763 119.544 120.400 -0.155 0.000 2.216 567 D HA 0.093 4.733 4.640 -0.000 0.000 0.208 567 D C -0.149 176.106 176.300 -0.075 0.000 0.960 567 D CA 1.222 55.188 54.000 -0.057 0.000 0.861 567 D CB 0.325 41.113 40.800 -0.019 0.000 0.985 567 D HN 0.238 nan 8.370 nan 0.000 0.493 568 L N 0.423 121.520 121.223 -0.210 0.000 2.385 568 L HA 0.319 4.659 4.340 -0.000 0.000 0.273 568 L C -1.806 174.872 176.870 -0.320 0.000 0.990 568 L CA -0.809 53.937 54.840 -0.157 0.000 0.821 568 L CB 1.729 43.700 42.059 -0.146 0.000 1.279 568 L HN -0.220 nan 8.230 nan 0.000 0.412 569 Y N 5.414 125.733 120.300 0.032 0.000 2.328 569 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 569 Y C -0.491 175.457 175.900 0.081 0.000 0.966 569 Y CA -0.547 57.587 58.100 0.057 0.000 1.136 569 Y CB 1.498 39.985 38.460 0.045 0.000 1.170 569 Y HN 0.368 nan 8.280 nan 0.000 0.470 570 L N 5.790 127.146 121.223 0.223 0.000 2.276 570 L HA 0.388 4.728 4.340 -0.000 0.000 0.286 570 L C -1.201 175.813 176.870 0.239 0.000 1.024 570 L CA -0.745 54.245 54.840 0.250 0.000 0.826 570 L CB 0.657 42.908 42.059 0.320 0.000 1.211 570 L HN 0.419 nan 8.230 nan 0.000 0.422 571 L N 3.393 124.721 121.223 0.175 0.000 2.283 571 L HA 0.325 4.665 4.340 -0.000 0.000 0.281 571 L C -0.072 176.847 176.870 0.081 0.000 1.033 571 L CA 0.012 54.903 54.840 0.085 0.000 0.848 571 L CB 0.922 43.024 42.059 0.072 0.000 1.226 571 L HN 0.362 nan 8.230 nan 0.000 0.429 572 D N 2.139 122.569 120.400 0.050 0.000 2.441 572 D HA 0.234 4.874 4.640 -0.000 0.000 0.221 572 D C 0.187 176.502 176.300 0.024 0.000 1.156 572 D CA 0.120 54.171 54.000 0.085 0.000 0.896 572 D CB 0.482 41.382 40.800 0.167 0.000 1.028 572 D HN 0.488 nan 8.370 nan 0.000 0.509 573 S N 3.325 119.041 115.700 0.027 0.000 3.706 573 S HA -0.132 4.337 4.470 -0.000 0.000 0.363 573 S C -1.357 173.195 174.600 -0.081 0.000 0.999 573 S CA 0.368 58.569 58.200 0.001 0.000 1.143 573 S CB -0.870 62.348 63.200 0.030 0.000 0.902 573 S HN 0.604 nan 8.310 nan 0.000 0.476 574 P HA 0.008 nan 4.420 nan 0.000 0.221 574 P C 0.306 177.438 177.300 -0.279 0.000 1.150 574 P CA 0.822 63.707 63.100 -0.359 0.000 0.800 574 P CB -0.145 31.161 31.700 -0.657 0.000 0.787 575 F N 0.884 120.926 119.950 0.154 0.000 2.573 575 F HA 0.506 5.033 4.527 -0.000 0.000 0.349 575 F C 1.534 177.348 175.800 0.022 0.000 1.213 575 F CA -0.630 57.452 58.000 0.136 0.000 1.300 575 F CB -0.041 39.054 39.000 0.159 0.000 1.661 575 F HN -0.091 nan 8.300 nan 0.000 0.616 576 G N 0.189 109.021 108.800 0.054 0.000 4.110 576 G HA2 0.200 4.160 3.960 -0.000 0.000 0.292 576 G HA3 0.200 4.160 3.960 -0.000 0.000 0.292 576 G C -0.351 174.295 174.900 -0.423 0.000 1.020 576 G CA 0.042 45.004 45.100 -0.230 0.000 0.808 576 G HN 0.260 nan 8.290 nan 0.000 0.474 577 Y N -0.696 119.619 120.300 0.026 0.000 2.618 577 Y HA 0.484 5.034 4.550 -0.000 0.000 0.326 577 Y C 1.615 177.497 175.900 -0.031 0.000 1.168 577 Y CA -0.981 57.120 58.100 0.002 0.000 1.269 577 Y CB 1.075 39.543 38.460 0.013 0.000 1.388 577 Y HN -0.160 nan 8.280 nan 0.000 0.528 578 L N 0.211 121.517 121.223 0.139 0.000 2.156 578 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 578 L C 0.386 177.228 176.870 -0.046 0.000 1.095 578 L CA 0.903 55.751 54.840 0.014 0.000 0.770 578 L CB -0.463 41.605 42.059 0.015 0.000 0.914 578 L HN 0.660 nan 8.230 nan 0.000 0.439 579 D N 0.217 120.620 120.400 0.005 0.000 2.671 579 D HA -0.042 4.598 4.640 -0.000 0.000 0.228 579 D C 1.342 177.606 176.300 -0.060 0.000 1.102 579 D CA 0.010 53.991 54.000 -0.031 0.000 1.044 579 D CB 0.313 41.129 40.800 0.025 0.000 1.113 579 D HN -0.078 nan 8.370 nan 0.000 0.480 580 V N 0.454 120.239 119.914 -0.215 0.000 2.469 580 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 580 V C 1.388 177.391 176.094 -0.152 0.000 1.064 580 V CA 1.537 63.696 62.300 -0.236 0.000 1.066 580 V CB -0.551 31.049 31.823 -0.371 0.000 0.667 580 V HN 0.250 nan 8.190 nan 0.000 0.461 581 F N 0.396 120.343 119.950 -0.004 0.000 2.163 581 F HA -0.081 4.446 4.527 -0.000 0.000 0.297 581 F C 2.613 178.408 175.800 -0.009 0.000 1.094 581 F CA 1.764 59.755 58.000 -0.014 0.000 1.290 581 F CB -1.729 37.264 39.000 -0.012 0.000 1.017 581 F HN 0.086 nan 8.300 nan 0.000 0.483 582 T N -0.296 114.368 114.554 0.184 0.000 2.759 582 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 582 T C 1.810 176.563 174.700 0.088 0.000 1.042 582 T CA 1.608 63.775 62.100 0.112 0.000 1.140 582 T CB -0.326 68.594 68.868 0.087 0.000 0.864 582 T HN 0.321 nan 8.240 nan 0.000 0.455 583 E N 0.796 121.047 120.200 0.084 0.000 2.118 583 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 583 E C 2.311 178.821 176.600 -0.149 0.000 0.992 583 E CA 1.098 57.521 56.400 0.038 0.000 0.804 583 E CB -0.101 29.662 29.700 0.105 0.000 0.741 583 E HN 0.620 nan 8.360 nan 0.000 0.458 584 E N 0.417 120.595 120.200 -0.037 0.000 2.106 584 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 584 E C 2.099 178.710 176.600 0.018 0.000 0.984 584 E CA 0.836 57.231 56.400 -0.007 0.000 0.806 584 E CB 0.008 29.745 29.700 0.062 0.000 0.750 584 E HN 0.054 nan 8.360 nan 0.000 0.458 585 Q N 0.627 120.442 119.800 0.024 0.000 2.119 585 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 585 Q C 2.045 178.043 176.000 -0.004 0.000 0.972 585 Q CA 1.064 56.874 55.803 0.012 0.000 0.847 585 Q CB -0.019 28.729 28.738 0.017 0.000 0.903 585 Q HN 0.111 nan 8.270 nan 0.000 0.433 586 V N 0.432 120.353 119.914 0.011 0.000 2.358 586 V HA -0.192 3.927 4.120 -0.000 0.000 0.246 586 V C 1.961 178.069 176.094 0.023 0.000 1.047 586 V CA 1.779 64.117 62.300 0.062 0.000 1.035 586 V CB -0.747 31.219 31.823 0.238 0.000 0.658 586 V HN 0.419 nan 8.190 nan 0.000 0.452 587 F N 1.148 120.887 119.950 -0.353 0.000 2.134 587 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 587 F C 2.439 178.117 175.800 -0.204 0.000 1.097 587 F CA 2.301 60.052 58.000 -0.415 0.000 1.264 587 F CB -0.212 38.364 39.000 -0.706 0.000 1.001 587 F HN 0.215 nan 8.300 nan 0.000 0.479 588 E N -0.591 119.495 120.200 -0.189 0.000 2.046 588 E HA -0.141 4.208 4.350 -0.000 0.000 0.190 588 E C 2.256 178.739 176.600 -0.196 0.000 0.982 588 E CA 1.299 57.560 56.400 -0.233 0.000 0.800 588 E CB -0.109 29.546 29.700 -0.075 0.000 0.756 588 E HN 0.397 nan 8.360 nan 0.000 0.449 589 S N -0.035 115.594 115.700 -0.119 0.000 2.345 589 S HA -0.150 4.320 4.470 -0.000 0.000 0.220 589 S C 2.071 176.608 174.600 -0.104 0.000 1.031 589 S CA 1.059 59.203 58.200 -0.094 0.000 0.996 589 S CB -0.311 62.855 63.200 -0.057 0.000 0.882 589 S HN 0.494 nan 8.310 nan 0.000 0.445 590 C N 1.027 120.275 119.300 -0.087 0.000 2.602 590 C HA 0.157 4.617 4.460 -0.000 0.000 0.282 590 C C 2.607 177.522 174.990 -0.124 0.000 1.313 590 C CA 0.329 59.301 59.018 -0.077 0.000 1.699 590 C CB -1.117 26.618 27.740 -0.009 0.000 2.124 590 C HN 0.361 nan 8.230 nan 0.000 0.509 591 V N 0.519 120.343 119.914 -0.151 0.000 2.379 591 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 591 V C 2.525 178.427 176.094 -0.320 0.000 1.044 591 V CA 2.329 64.502 62.300 -0.212 0.000 1.036 591 V CB -0.837 30.876 31.823 -0.184 0.000 0.664 591 V HN 0.766 nan 8.190 nan 0.000 0.453 592 C N -0.864 118.167 119.300 -0.448 0.000 2.519 592 C HA 0.059 4.519 4.460 -0.000 0.000 0.281 592 C C 2.633 177.494 174.990 -0.215 0.000 1.331 592 C CA 0.270 59.067 59.018 -0.369 0.000 1.725 592 C CB -0.438 27.028 27.740 -0.456 0.000 2.079 592 C HN 0.512 nan 8.230 nan 0.000 0.496 593 K N 0.572 120.859 120.400 -0.188 0.000 2.054 593 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 593 K C 1.895 178.429 176.600 -0.110 0.000 1.031 593 K CA 0.549 56.759 56.287 -0.128 0.000 0.952 593 K CB -0.676 31.759 32.500 -0.109 0.000 0.775 593 K HN 0.155 nan 8.250 nan 0.000 0.447 594 L N 1.559 122.717 121.223 -0.109 0.000 1.997 594 L HA -0.163 4.177 4.340 -0.000 0.000 0.216 594 L C 1.861 178.663 176.870 -0.113 0.000 1.074 594 L CA 1.865 56.645 54.840 -0.099 0.000 0.763 594 L CB -0.291 41.711 42.059 -0.096 0.000 0.890 594 L HN 0.223 nan 8.230 nan 0.000 0.434 595 M N -0.886 118.630 119.600 -0.140 0.000 2.654 595 M HA 0.100 4.580 4.480 -0.000 0.000 0.217 595 M C 1.827 178.063 176.300 -0.107 0.000 1.183 595 M CA 0.430 55.637 55.300 -0.156 0.000 0.991 595 M CB -0.309 32.168 32.600 -0.206 0.000 1.749 595 M HN 0.402 nan 8.290 nan 0.000 0.475 596 A N 1.582 124.346 122.820 -0.094 0.000 1.948 596 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 596 A C 1.680 179.241 177.584 -0.038 0.000 1.177 596 A CA 1.707 53.702 52.037 -0.070 0.000 0.636 596 A CB -0.364 18.597 19.000 -0.065 0.000 0.815 596 A HN 0.561 nan 8.150 nan 0.000 0.449 597 N N -0.395 118.288 118.700 -0.029 0.000 2.238 597 N HA 0.095 4.835 4.740 -0.000 0.000 0.222 597 N C -0.594 174.928 175.510 0.020 0.000 1.133 597 N CA 0.164 53.212 53.050 -0.003 0.000 0.854 597 N CB 0.546 39.032 38.487 -0.002 0.000 1.041 597 N HN 0.241 nan 8.380 nan 0.000 0.510 598 K N 1.088 121.499 120.400 0.018 0.000 2.138 598 K HA 0.315 4.635 4.320 -0.000 0.000 0.263 598 K C 0.039 176.705 176.600 0.109 0.000 0.965 598 K CA -0.332 56.004 56.287 0.082 0.000 0.868 598 K CB 1.249 33.775 32.500 0.043 0.000 1.083 598 K HN -0.145 nan 8.250 nan 0.000 0.443 599 T N 4.484 119.126 114.554 0.147 0.000 2.799 599 T HA 0.207 4.557 4.350 -0.000 0.000 0.296 599 T C 0.328 175.134 174.700 0.176 0.000 0.947 599 T CA -0.235 61.940 62.100 0.125 0.000 1.141 599 T CB 0.020 68.945 68.868 0.094 0.000 0.891 599 T HN 0.449 nan 8.240 nan 0.000 0.533 600 R N 2.593 123.180 120.500 0.145 0.000 2.651 600 R HA 0.648 4.988 4.340 -0.000 0.000 0.278 600 R C -1.680 174.709 176.300 0.148 0.000 1.010 600 R CA -0.983 55.220 56.100 0.171 0.000 0.896 600 R CB 1.440 31.828 30.300 0.146 0.000 1.211 600 R HN 0.453 nan 8.270 nan 0.000 0.456 601 I N 3.330 123.995 120.570 0.157 0.000 2.382 601 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 601 I C -0.956 175.264 176.117 0.172 0.000 1.002 601 I CA -1.122 60.270 61.300 0.154 0.000 1.135 601 I CB 1.924 40.000 38.000 0.127 0.000 1.288 601 I HN 0.468 nan 8.210 nan 0.000 0.448 602 L N 8.385 129.723 121.223 0.192 0.000 2.287 602 L HA 0.536 4.876 4.340 -0.000 0.000 0.287 602 L C -0.677 176.321 176.870 0.213 0.000 1.022 602 L CA -0.368 54.599 54.840 0.212 0.000 0.814 602 L CB 1.597 43.823 42.059 0.278 0.000 1.217 602 L HN 0.276 nan 8.230 nan 0.000 0.420 603 V N 4.838 124.863 119.914 0.184 0.000 2.406 603 V HA 0.597 4.717 4.120 -0.000 0.000 0.272 603 V C 0.365 176.573 176.094 0.189 0.000 1.043 603 V CA -0.031 62.374 62.300 0.174 0.000 0.915 603 V CB 0.964 32.876 31.823 0.147 0.000 0.988 603 V HN 0.925 nan 8.190 nan 0.000 0.466 604 T N 2.191 116.868 114.554 0.205 0.000 2.816 604 T HA 0.459 4.809 4.350 -0.000 0.000 0.299 604 T C 0.274 175.059 174.700 0.143 0.000 1.230 604 T CA 0.186 62.412 62.100 0.210 0.000 1.007 604 T CB 2.073 71.153 68.868 0.354 0.000 1.289 604 T HN 0.725 nan 8.240 nan 0.000 0.508 605 S N 0.670 116.416 115.700 0.077 0.000 2.846 605 S HA 0.431 4.901 4.470 -0.000 0.000 0.249 605 S C -0.175 174.460 174.600 0.058 0.000 1.028 605 S CA -0.627 57.626 58.200 0.089 0.000 1.043 605 S CB -0.199 63.033 63.200 0.053 0.000 0.990 605 S HN 0.587 nan 8.310 nan 0.000 0.564 606 K N 1.078 121.412 120.400 -0.109 0.000 2.206 606 K HA 0.449 4.769 4.320 -0.000 0.000 0.264 606 K C 0.504 177.032 176.600 -0.120 0.000 0.967 606 K CA -0.880 55.254 56.287 -0.255 0.000 0.844 606 K CB 1.104 33.090 32.500 -0.857 0.000 1.099 606 K HN 0.008 nan 8.250 nan 0.000 0.441 607 M N 1.396 121.037 119.600 0.068 0.000 2.117 607 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 607 M C 1.894 178.178 176.300 -0.025 0.000 1.065 607 M CA 1.711 57.053 55.300 0.070 0.000 1.114 607 M CB -0.794 31.858 32.600 0.087 0.000 1.361 607 M HN 0.679 nan 8.290 nan 0.000 0.408 608 E N 0.049 120.191 120.200 -0.096 0.000 2.209 608 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 608 E C 1.676 178.289 176.600 0.022 0.000 0.993 608 E CA 1.679 58.035 56.400 -0.073 0.000 0.819 608 E CB -0.350 29.315 29.700 -0.058 0.000 0.745 608 E HN 0.675 nan 8.360 nan 0.000 0.477 609 H N -1.352 117.570 119.070 -0.247 0.000 2.502 609 H HA -0.008 4.548 4.556 -0.000 0.000 0.283 609 H C 1.338 176.713 175.328 0.078 0.000 1.015 609 H CA 0.450 56.394 56.048 -0.174 0.000 1.298 609 H CB 0.359 29.926 29.762 -0.325 0.000 1.411 609 H HN 0.153 nan 8.280 nan 0.000 0.556 610 L N 0.415 121.738 121.223 0.167 0.000 2.162 610 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 610 L C 2.553 179.458 176.870 0.058 0.000 1.086 610 L CA 1.152 56.115 54.840 0.206 0.000 0.778 610 L CB -0.480 41.762 42.059 0.304 0.000 0.928 610 L HN 0.120 nan 8.230 nan 0.000 0.446 611 R N -0.285 120.031 120.500 -0.306 0.000 2.073 611 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 611 R C 1.905 178.082 176.300 -0.205 0.000 1.134 611 R CA 1.275 56.935 56.100 -0.732 0.000 0.952 611 R CB 0.044 29.888 30.300 -0.760 0.000 0.850 611 R HN 0.090 nan 8.270 nan 0.000 0.433 612 K N 0.307 120.706 120.400 -0.002 0.000 2.432 612 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 612 K C 0.633 177.295 176.600 0.103 0.000 1.038 612 K CA 0.596 56.930 56.287 0.078 0.000 0.986 612 K CB 0.082 32.692 32.500 0.183 0.000 0.782 612 K HN 0.255 nan 8.250 nan 0.000 0.485 613 A N 1.673 124.583 122.820 0.151 0.000 2.386 613 A HA 0.025 4.345 4.320 -0.000 0.000 0.246 613 A C 0.766 178.428 177.584 0.130 0.000 1.089 613 A CA -0.018 52.116 52.037 0.161 0.000 0.790 613 A CB 0.326 19.452 19.000 0.210 0.000 1.042 613 A HN 0.089 nan 8.150 nan 0.000 0.497 614 D N -0.231 120.241 120.400 0.120 0.000 2.197 614 D HA 0.064 4.704 4.640 -0.000 0.000 0.212 614 D C 0.120 176.484 176.300 0.107 0.000 0.963 614 D CA 1.091 55.150 54.000 0.098 0.000 0.864 614 D CB 0.219 41.068 40.800 0.081 0.000 1.009 614 D HN 0.366 nan 8.370 nan 0.000 0.479 615 K N 0.490 120.970 120.400 0.133 0.000 2.395 615 K HA 0.612 4.932 4.320 -0.000 0.000 0.247 615 K C -0.401 176.329 176.600 0.216 0.000 0.973 615 K CA -0.637 55.727 56.287 0.128 0.000 0.828 615 K CB 2.962 35.556 32.500 0.157 0.000 1.272 615 K HN -0.068 nan 8.250 nan 0.000 0.439 616 I N 1.682 122.402 120.570 0.250 0.000 2.686 616 I HA 0.336 4.506 4.170 -0.000 0.000 0.295 616 I C -1.304 175.086 176.117 0.455 0.000 1.114 616 I CA -1.172 60.331 61.300 0.339 0.000 1.038 616 I CB 2.193 40.400 38.000 0.345 0.000 1.238 616 I HN 0.257 nan 8.210 nan 0.000 0.420 617 L N 7.494 128.955 121.223 0.396 0.000 2.406 617 L HA 0.596 4.936 4.340 -0.000 0.000 0.270 617 L C -1.199 175.845 176.870 0.289 0.000 0.982 617 L CA -0.057 55.008 54.840 0.376 0.000 0.843 617 L CB 1.230 43.438 42.059 0.249 0.000 1.225 617 L HN 0.379 nan 8.230 nan 0.000 0.412 618 I N 6.025 126.784 120.570 0.316 0.000 2.321 618 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 618 I C -0.538 175.729 176.117 0.250 0.000 0.998 618 I CA -0.524 60.917 61.300 0.234 0.000 1.227 618 I CB 1.279 39.372 38.000 0.154 0.000 1.368 618 I HN 0.463 nan 8.210 nan 0.000 0.466 619 L N 5.869 127.214 121.223 0.204 0.000 2.331 619 L HA 0.546 4.885 4.340 -0.000 0.000 0.275 619 L C -0.817 176.210 176.870 0.261 0.000 1.022 619 L CA -0.769 54.195 54.840 0.206 0.000 0.812 619 L CB 1.678 43.827 42.059 0.149 0.000 1.257 619 L HN 0.544 nan 8.230 nan 0.000 0.435 620 H N 1.976 121.122 119.070 0.127 0.000 3.083 620 H HA 0.220 4.776 4.556 -0.000 0.000 0.339 620 H C -0.902 174.492 175.328 0.109 0.000 1.020 620 H CA -0.759 55.355 56.048 0.110 0.000 1.360 620 H CB 1.226 31.056 29.762 0.113 0.000 1.811 620 H HN 0.471 nan 8.280 nan 0.000 0.493 621 Q N 3.424 123.027 119.800 -0.328 0.000 2.447 621 Q HA -0.142 4.198 4.340 -0.000 0.000 0.348 621 Q C 1.140 177.114 176.000 -0.043 0.000 1.421 621 Q CA 1.688 57.361 55.803 -0.216 0.000 0.978 621 Q CB -1.536 27.011 28.738 -0.320 0.000 1.191 621 Q HN 1.294 nan 8.270 nan 0.000 0.371 622 G N -0.957 107.850 108.800 0.011 0.000 2.200 622 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.268 622 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.268 622 G C 0.219 175.127 174.900 0.013 0.000 0.986 622 G CA 0.802 45.913 45.100 0.019 0.000 0.677 622 G HN 0.967 nan 8.290 nan 0.000 0.532 623 S N -1.361 114.366 115.700 0.045 0.000 2.599 623 S HA 0.685 5.155 4.470 -0.000 0.000 0.294 623 S C 0.329 174.995 174.600 0.110 0.000 1.094 623 S CA 0.556 58.792 58.200 0.061 0.000 0.931 623 S CB 1.806 65.048 63.200 0.071 0.000 1.093 623 S HN 1.034 nan 8.310 nan 0.000 0.488 624 S N 2.815 118.565 115.700 0.083 0.000 3.072 624 S HA 0.151 4.621 4.470 -0.000 0.000 0.306 624 S C 0.670 175.362 174.600 0.153 0.000 1.207 624 S CA -0.441 57.824 58.200 0.108 0.000 1.008 624 S CB -0.755 62.466 63.200 0.035 0.000 1.390 624 S HN 0.748 nan 8.310 nan 0.000 0.523 625 Y N 5.442 125.814 120.300 0.120 0.000 2.315 625 Y HA 0.137 4.687 4.550 -0.000 0.000 0.288 625 Y C 0.038 176.039 175.900 0.170 0.000 1.154 625 Y CA 1.150 59.324 58.100 0.124 0.000 1.229 625 Y CB 0.134 38.652 38.460 0.097 0.000 0.980 625 Y HN 0.702 nan 8.280 nan 0.000 0.540 626 F N -0.667 119.277 119.950 -0.009 0.000 2.725 626 F HA 0.351 4.878 4.527 -0.000 0.000 0.311 626 F C -2.545 173.322 175.800 0.111 0.000 1.121 626 F CA -1.739 56.220 58.000 -0.067 0.000 0.978 626 F CB 0.528 39.428 39.000 -0.167 0.000 1.274 626 F HN -0.215 nan 8.300 nan 0.000 0.440 627 Y N 4.524 124.302 120.300 -0.871 0.000 2.307 627 Y HA 0.709 5.259 4.550 -0.000 0.000 0.323 627 Y C -0.623 174.851 175.900 -0.710 0.000 1.100 627 Y CA -0.241 57.577 58.100 -0.470 0.000 1.140 627 Y CB 1.468 39.796 38.460 -0.219 0.000 1.159 627 Y HN 1.152 nan 8.280 nan 0.000 0.436 628 G N 2.130 110.487 108.800 -0.737 0.000 2.335 628 G HA2 0.383 4.343 3.960 -0.000 0.000 0.291 628 G HA3 0.383 4.343 3.960 -0.000 0.000 0.291 628 G C -0.880 174.030 174.900 0.016 0.000 1.261 628 G CA -0.276 44.510 45.100 -0.523 0.000 0.871 628 G HN 0.816 nan 8.290 nan 0.000 0.491 629 T N -1.843 112.754 114.554 0.072 0.000 2.816 629 T HA 0.458 4.808 4.350 -0.000 0.000 0.282 629 T C 1.203 176.041 174.700 0.231 0.000 0.993 629 T CA 0.359 62.550 62.100 0.151 0.000 0.994 629 T CB 1.161 70.089 68.868 0.099 0.000 1.025 629 T HN 0.881 nan 8.240 nan 0.000 0.529 630 F N 0.949 120.953 119.950 0.091 0.000 2.171 630 F HA -0.034 4.493 4.527 -0.000 0.000 0.300 630 F C 2.744 178.565 175.800 0.035 0.000 1.090 630 F CA 1.935 59.966 58.000 0.053 0.000 1.293 630 F CB -0.723 38.311 39.000 0.057 0.000 1.013 630 F HN 0.688 nan 8.300 nan 0.000 0.486 631 S N 0.128 115.880 115.700 0.086 0.000 2.343 631 S HA -0.243 4.227 4.470 -0.000 0.000 0.219 631 S C 1.964 176.527 174.600 -0.062 0.000 1.033 631 S CA 1.751 59.947 58.200 -0.007 0.000 1.014 631 S CB -0.564 62.675 63.200 0.066 0.000 0.915 631 S HN 0.591 nan 8.310 nan 0.000 0.435 632 E N 0.294 120.515 120.200 0.035 0.000 2.273 632 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 632 E C 1.915 178.591 176.600 0.128 0.000 1.002 632 E CA 1.018 57.477 56.400 0.099 0.000 0.828 632 E CB -0.244 29.547 29.700 0.151 0.000 0.747 632 E HN 0.427 nan 8.360 nan 0.000 0.491 633 L N 0.995 122.152 121.223 -0.109 0.000 2.072 633 L HA -0.175 4.164 4.340 -0.000 0.000 0.205 633 L C 2.080 178.704 176.870 -0.409 0.000 1.079 633 L CA 1.648 56.138 54.840 -0.583 0.000 0.752 633 L CB -0.122 41.447 42.059 -0.817 0.000 0.906 633 L HN 0.013 nan 8.230 nan 0.000 0.436 634 Q N -0.736 118.825 119.800 -0.398 0.000 2.079 634 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 634 Q C 2.240 178.143 176.000 -0.161 0.000 0.974 634 Q CA 1.908 57.536 55.803 -0.291 0.000 0.840 634 Q CB -0.362 28.198 28.738 -0.296 0.000 0.898 634 Q HN 0.738 nan 8.270 nan 0.000 0.430 635 S N 0.985 116.617 115.700 -0.114 0.000 2.362 635 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 635 S C 1.881 176.453 174.600 -0.046 0.000 1.032 635 S CA 0.466 58.628 58.200 -0.065 0.000 0.973 635 S CB -0.464 62.713 63.200 -0.039 0.000 0.849 635 S HN 0.274 nan 8.310 nan 0.000 0.465 636 L N 0.624 121.842 121.223 -0.008 0.000 2.610 636 L HA 0.287 4.627 4.340 -0.000 0.000 0.232 636 L C 0.813 177.682 176.870 -0.003 0.000 1.149 636 L CA 0.264 55.121 54.840 0.028 0.000 0.872 636 L CB -0.343 41.792 42.059 0.126 0.000 0.992 636 L HN 0.230 nan 8.230 nan 0.000 0.447 637 R N -0.542 119.914 120.500 -0.072 0.000 2.433 637 R HA 0.134 4.474 4.340 -0.000 0.000 0.274 637 R C -1.986 174.248 176.300 -0.110 0.000 1.189 637 R CA -0.605 55.440 56.100 -0.091 0.000 1.307 637 R CB 0.123 30.347 30.300 -0.125 0.000 1.385 637 R HN -0.054 nan 8.270 nan 0.000 0.752 638 P HA -0.182 nan 4.420 nan 0.000 0.217 638 P C 0.553 177.728 177.300 -0.210 0.000 1.148 638 P CA 1.152 64.166 63.100 -0.142 0.000 0.828 638 P CB 0.505 32.135 31.700 -0.117 0.000 0.783 639 D N -0.642 119.540 120.400 -0.364 0.000 2.088 639 D HA -0.159 4.481 4.640 -0.000 0.000 0.191 639 D C 1.833 177.737 176.300 -0.661 0.000 0.992 639 D CA 0.958 54.463 54.000 -0.824 0.000 0.831 639 D CB -1.195 38.644 40.800 -1.603 0.000 0.973 639 D HN 0.107 nan 8.370 nan 0.000 0.447 640 F N 1.825 121.461 119.950 -0.524 0.000 2.026 640 F HA -0.267 4.260 4.527 -0.000 0.000 0.296 640 F C 2.573 178.310 175.800 -0.105 0.000 1.133 640 F CA 1.996 59.930 58.000 -0.110 0.000 1.188 640 F CB -0.498 38.509 39.000 0.011 0.000 0.968 640 F HN -0.135 nan 8.300 nan 0.000 0.476 641 S N -0.381 115.382 115.700 0.105 0.000 2.372 641 S HA -0.321 4.149 4.470 -0.000 0.000 0.227 641 S C 2.234 176.767 174.600 -0.112 0.000 1.044 641 S CA 1.594 59.776 58.200 -0.030 0.000 1.050 641 S CB -1.052 62.088 63.200 -0.100 0.000 0.901 641 S HN 0.582 nan 8.310 nan 0.000 0.447 642 S N 1.342 116.974 115.700 -0.113 0.000 2.359 642 S HA -0.220 4.249 4.470 -0.000 0.000 0.224 642 S C 1.917 176.457 174.600 -0.099 0.000 1.035 642 S CA 1.946 60.090 58.200 -0.094 0.000 1.018 642 S CB -0.353 62.796 63.200 -0.085 0.000 0.876 642 S HN 0.403 nan 8.310 nan 0.000 0.448 643 K N 0.866 121.211 120.400 -0.092 0.000 2.009 643 K HA 0.020 4.340 4.320 -0.000 0.000 0.210 643 K C 1.951 178.475 176.600 -0.126 0.000 1.049 643 K CA 1.808 58.044 56.287 -0.086 0.000 0.929 643 K CB -0.903 31.602 32.500 0.009 0.000 0.714 643 K HN 0.416 nan 8.250 nan 0.000 0.440 644 L N 0.103 121.178 121.223 -0.245 0.000 2.109 644 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 644 L C 2.304 179.108 176.870 -0.110 0.000 1.086 644 L CA 0.965 55.639 54.840 -0.277 0.000 0.760 644 L CB -0.368 41.328 42.059 -0.605 0.000 0.910 644 L HN 0.212 nan 8.230 nan 0.000 0.437 645 M N -0.884 118.667 119.600 -0.083 0.000 2.319 645 M HA 0.030 4.510 4.480 -0.000 0.000 0.265 645 M C 2.316 178.612 176.300 -0.006 0.000 1.068 645 M CA 1.209 56.507 55.300 -0.003 0.000 1.118 645 M CB -1.808 30.806 32.600 0.023 0.000 1.395 645 M HN 0.298 nan 8.290 nan 0.000 0.435 646 G N -0.679 108.076 108.800 -0.074 0.000 2.501 646 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 646 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 646 G C 0.279 175.081 174.900 -0.163 0.000 1.114 646 G CA 0.276 45.290 45.100 -0.144 0.000 0.757 646 G HN 0.334 nan 8.290 nan 0.000 0.559 647 Y N 0.426 120.721 120.300 -0.009 0.000 2.336 647 Y HA 0.188 4.738 4.550 -0.000 0.000 0.331 647 Y C 1.420 177.328 175.900 0.014 0.000 1.211 647 Y CA -0.584 57.544 58.100 0.046 0.000 1.346 647 Y CB 0.925 39.450 38.460 0.108 0.000 1.271 647 Y HN -0.053 nan 8.280 nan 0.000 0.538 648 D N 0.440 120.953 120.400 0.189 0.000 2.110 648 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 648 D C 0.531 176.851 176.300 0.033 0.000 0.975 648 D CA 1.730 55.785 54.000 0.091 0.000 0.839 648 D CB 0.072 40.924 40.800 0.087 0.000 0.996 648 D HN 0.606 nan 8.370 nan 0.000 0.464 649 T N -1.423 113.102 114.554 -0.048 0.000 3.418 649 T HA 0.185 4.535 4.350 -0.000 0.000 0.315 649 T C 0.510 174.817 174.700 -0.656 0.000 1.447 649 T CA -0.717 61.260 62.100 -0.206 0.000 1.641 649 T CB -0.432 68.361 68.868 -0.125 0.000 0.904 649 T HN -0.142 nan 8.240 nan 0.000 0.640 650 F N 2.729 122.255 119.950 -0.707 0.000 2.146 650 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 650 F C 1.384 176.751 175.800 -0.722 0.000 1.096 650 F CA 1.293 58.681 58.000 -1.020 0.000 1.275 650 F CB -0.026 38.694 39.000 -0.468 0.000 1.008 650 F HN 0.323 nan 8.300 nan 0.000 0.480 651 D N 0.026 120.163 120.400 -0.438 0.000 2.384 651 D HA -0.133 4.507 4.640 -0.000 0.000 0.222 651 D C 1.507 177.560 176.300 -0.412 0.000 0.976 651 D CA 0.895 54.644 54.000 -0.419 0.000 0.915 651 D CB -0.299 40.352 40.800 -0.248 0.000 0.896 651 D HN 0.550 nan 8.370 nan 0.000 0.523 652 Q N -0.690 118.839 119.800 -0.453 0.000 2.219 652 Q HA 0.096 4.436 4.340 -0.000 0.000 0.209 652 Q C -0.180 175.704 176.000 -0.194 0.000 0.854 652 Q CA -0.281 55.341 55.803 -0.301 0.000 0.960 652 Q CB 0.597 29.211 28.738 -0.206 0.000 1.116 652 Q HN 0.107 nan 8.270 nan 0.000 0.500 653 F N 1.896 121.637 119.950 -0.348 0.000 2.380 653 F HA 0.098 4.625 4.527 -0.000 0.000 0.325 653 F C 1.575 177.187 175.800 -0.312 0.000 1.136 653 F CA -1.294 56.507 58.000 -0.332 0.000 1.171 653 F CB 0.361 39.083 39.000 -0.462 0.000 1.230 653 F HN -0.082 nan 8.300 nan 0.000 0.554 654 T N -1.424 113.113 114.554 -0.028 0.000 2.724 654 T HA -0.037 4.313 4.350 -0.000 0.000 0.324 654 T C 1.170 175.793 174.700 -0.128 0.000 1.071 654 T CA -0.426 61.620 62.100 -0.090 0.000 1.061 654 T CB 0.596 69.413 68.868 -0.085 0.000 0.990 654 T HN 0.604 nan 8.240 nan 0.000 0.543 655 E N 0.194 120.314 120.200 -0.133 0.000 2.077 655 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 655 E C 1.979 178.517 176.600 -0.103 0.000 0.989 655 E CA 1.573 57.892 56.400 -0.135 0.000 0.800 655 E CB -0.247 29.355 29.700 -0.162 0.000 0.746 655 E HN 0.923 nan 8.360 nan 0.000 0.452 656 E N 0.288 120.433 120.200 -0.091 0.000 2.047 656 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 656 E C 2.305 178.865 176.600 -0.067 0.000 0.987 656 E CA 0.871 57.231 56.400 -0.067 0.000 0.799 656 E CB -0.034 29.629 29.700 -0.062 0.000 0.752 656 E HN 0.046 nan 8.360 nan 0.000 0.449 657 R N 0.271 120.710 120.500 -0.101 0.000 2.092 657 R HA -0.087 4.252 4.340 -0.000 0.000 0.231 657 R C 2.467 178.726 176.300 -0.069 0.000 1.119 657 R CA 1.146 57.171 56.100 -0.125 0.000 0.970 657 R CB 0.023 30.175 30.300 -0.246 0.000 0.864 657 R HN 0.077 nan 8.270 nan 0.000 0.440 658 R N -0.243 120.188 120.500 -0.116 0.000 2.080 658 R HA -0.091 4.249 4.340 -0.000 0.000 0.236 658 R C 2.400 178.776 176.300 0.127 0.000 1.137 658 R CA 2.025 58.059 56.100 -0.111 0.000 0.943 658 R CB -0.402 29.683 30.300 -0.358 0.000 0.846 658 R HN 0.192 nan 8.270 nan 0.000 0.431 659 S N 0.499 116.228 115.700 0.049 0.000 2.370 659 S HA -0.184 4.285 4.470 -0.000 0.000 0.226 659 S C 2.019 176.664 174.600 0.074 0.000 1.033 659 S CA 1.546 59.791 58.200 0.075 0.000 1.011 659 S CB -0.304 62.920 63.200 0.040 0.000 0.852 659 S HN 0.319 nan 8.310 nan 0.000 0.457 660 S N 1.324 117.049 115.700 0.041 0.000 2.351 660 S HA -0.063 4.407 4.470 -0.000 0.000 0.220 660 S C 1.805 176.429 174.600 0.041 0.000 1.035 660 S CA 1.265 59.481 58.200 0.027 0.000 1.031 660 S CB -0.524 62.672 63.200 -0.008 0.000 0.928 660 S HN 0.475 nan 8.310 nan 0.000 0.433 661 I N 1.234 121.846 120.570 0.071 0.000 2.264 661 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 661 I C 2.234 178.373 176.117 0.037 0.000 1.111 661 I CA 1.049 62.395 61.300 0.075 0.000 1.382 661 I CB -0.399 37.697 38.000 0.159 0.000 1.060 661 I HN 0.313 nan 8.210 nan 0.000 0.418 662 L N -0.001 121.272 121.223 0.083 0.000 2.027 662 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 662 L C 2.702 179.590 176.870 0.030 0.000 1.074 662 L CA 1.680 56.556 54.840 0.060 0.000 0.745 662 L CB -0.831 41.316 42.059 0.146 0.000 0.898 662 L HN 0.241 nan 8.230 nan 0.000 0.433 663 T N -0.940 113.642 114.554 0.046 0.000 2.684 663 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 663 T C 1.743 176.431 174.700 -0.019 0.000 1.036 663 T CA 1.718 63.842 62.100 0.040 0.000 1.148 663 T CB -0.254 68.657 68.868 0.072 0.000 0.863 663 T HN 0.411 nan 8.240 nan 0.000 0.436 664 E N 0.832 121.020 120.200 -0.020 0.000 2.038 664 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 664 E C 2.080 178.611 176.600 -0.114 0.000 1.000 664 E CA 1.684 58.052 56.400 -0.053 0.000 0.803 664 E CB -0.392 29.283 29.700 -0.041 0.000 0.750 664 E HN 0.403 nan 8.360 nan 0.000 0.448 665 T N 1.597 116.084 114.554 -0.112 0.000 2.929 665 T HA -0.084 4.266 4.350 -0.000 0.000 0.271 665 T C 1.891 176.528 174.700 -0.104 0.000 1.085 665 T CA 0.976 62.992 62.100 -0.140 0.000 1.125 665 T CB -0.062 68.715 68.868 -0.152 0.000 0.874 665 T HN 0.168 nan 8.240 nan 0.000 0.494 666 L N -0.097 121.012 121.223 -0.191 0.000 2.127 666 L HA 0.096 4.435 4.340 -0.000 0.000 0.203 666 L C 2.857 179.483 176.870 -0.407 0.000 1.080 666 L CA 0.928 55.511 54.840 -0.429 0.000 0.768 666 L CB -0.351 41.252 42.059 -0.760 0.000 0.924 666 L HN 0.075 nan 8.230 nan 0.000 0.444 667 R N -0.125 120.202 120.500 -0.288 0.000 2.091 667 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 667 R C 2.320 178.586 176.300 -0.056 0.000 1.136 667 R CA 1.544 57.607 56.100 -0.062 0.000 0.959 667 R CB -0.269 30.038 30.300 0.011 0.000 0.856 667 R HN 0.212 nan 8.270 nan 0.000 0.437 668 R N 0.534 120.939 120.500 -0.158 0.000 2.151 668 R HA -0.113 4.226 4.340 -0.000 0.000 0.220 668 R C 0.450 176.654 176.300 -0.160 0.000 1.120 668 R CA 1.537 57.476 56.100 -0.269 0.000 0.882 668 R CB -0.369 29.586 30.300 -0.574 0.000 0.806 668 R HN 0.013 nan 8.270 nan 0.000 0.440 669 F N 2.706 122.690 119.950 0.057 0.000 2.591 669 F HA 0.064 4.591 4.527 -0.000 0.000 0.378 669 F C 0.630 176.559 175.800 0.215 0.000 1.181 669 F CA 0.665 58.747 58.000 0.136 0.000 1.340 669 F CB -1.468 37.650 39.000 0.197 0.000 1.749 669 F HN 0.392 nan 8.300 nan 0.000 0.662 670 S N 0.000 115.875 115.700 0.292 0.000 2.498 670 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 670 S CA 0.000 58.363 58.200 0.272 0.000 1.107 670 S CB 0.000 63.347 63.200 0.245 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517