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 3eo3_1_A DATA FIRST_RESID 406 DATA SEQUENCE TLSALAVDLG GTNLRVAIVS MKGEIVKKYT QFNPKTYEER INLILQMCVE DATA SEQUENCE AAAEAVKLNC RILGVGISTX XXXXXXXXXX XXXXXXXXXX XXXDLRTPLS DATA SEQUENCE DTLHLPVWVD NDGNCAALAE RKFGQGKGLE NFVTLITGTG IGGGIIHQHE DATA SEQUENCE LIHGSSFCAA ELGHLVVSLD GPDCSCGSHG CIEAYASGMA LQREAKKLHD DATA SEQUENCE EDLLLVEGMS VPKDEAVGAL HLIQAAKLGN AKAQSILRTA GTALGLGVVN DATA SEQUENCE ILHTMNPSLV ILSGVLASHY IHIVKDVIRQ QALSSVQDVD VVVSDLVDPA DATA SEQUENCE LLGAASMVLD YT 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 406 T HA 0.000 nan 4.350 nan 0.000 0.228 406 T C 0.000 174.716 174.700 0.027 0.000 1.109 406 T CA 0.000 62.113 62.100 0.021 0.000 1.349 406 T CB 0.000 68.879 68.868 0.019 0.000 0.612 407 L N 3.700 124.940 121.223 0.028 0.000 2.615 407 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 407 L C 0.923 177.817 176.870 0.040 0.000 1.237 407 L CA 1.215 56.075 54.840 0.034 0.000 0.905 407 L CB -0.184 41.894 42.059 0.031 0.000 1.149 407 L HN 0.953 nan 8.230 nan 0.000 0.499 408 S N 1.331 117.059 115.700 0.046 0.000 2.655 408 S HA 0.967 5.437 4.470 -0.000 0.000 0.266 408 S C -1.029 173.608 174.600 0.062 0.000 1.149 408 S CA -0.448 57.783 58.200 0.052 0.000 0.818 408 S CB 1.503 64.730 63.200 0.045 0.000 1.130 408 S HN 0.931 nan 8.310 nan 0.000 0.476 409 A N 0.146 123.007 122.820 0.068 0.000 2.594 409 A HA 0.794 5.114 4.320 -0.000 0.000 0.291 409 A C -1.549 176.085 177.584 0.083 0.000 1.105 409 A CA -0.888 51.199 52.037 0.084 0.000 0.694 409 A CB 1.034 20.085 19.000 0.086 0.000 1.291 409 A HN 0.855 nan 8.150 nan 0.000 0.410 410 L N 1.061 122.339 121.223 0.093 0.000 2.292 410 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 410 L C 0.487 177.410 176.870 0.089 0.000 1.065 410 L CA -0.320 54.570 54.840 0.084 0.000 0.806 410 L CB 1.566 43.666 42.059 0.069 0.000 1.175 410 L HN 0.832 nan 8.230 nan 0.000 0.431 411 A N 3.966 126.833 122.820 0.079 0.000 2.331 411 A HA 0.755 5.075 4.320 -0.000 0.000 0.320 411 A C -0.786 176.837 177.584 0.066 0.000 1.138 411 A CA -0.484 51.599 52.037 0.077 0.000 0.790 411 A CB 1.506 20.548 19.000 0.070 0.000 1.206 411 A HN 0.404 nan 8.150 nan 0.000 0.470 412 V N 2.468 122.418 119.914 0.060 0.000 2.495 412 V HA 0.423 4.543 4.120 -0.000 0.000 0.298 412 V C -0.899 175.219 176.094 0.039 0.000 1.031 412 V CA -0.496 61.829 62.300 0.042 0.000 0.871 412 V CB 1.801 33.641 31.823 0.027 0.000 0.988 412 V HN 0.914 nan 8.190 nan 0.000 0.432 413 D N 4.673 125.093 120.400 0.032 0.000 2.453 413 D HA 0.359 4.999 4.640 -0.000 0.000 0.238 413 D C -0.454 175.852 176.300 0.011 0.000 1.088 413 D CA -0.332 53.684 54.000 0.028 0.000 0.854 413 D CB 1.212 42.031 40.800 0.033 0.000 1.076 413 D HN 0.433 nan 8.370 nan 0.000 0.533 414 L N 3.875 125.100 121.223 0.003 0.000 2.389 414 L HA 0.526 4.866 4.340 -0.000 0.000 0.265 414 L C 1.175 178.040 176.870 -0.009 0.000 1.167 414 L CA -0.554 54.277 54.840 -0.016 0.000 1.045 414 L CB 0.730 42.776 42.059 -0.022 0.000 1.351 414 L HN 0.344 nan 8.230 nan 0.000 0.419 415 G N 1.119 109.915 108.800 -0.006 0.000 3.175 415 G HA2 0.519 4.479 3.960 -0.000 0.000 0.153 415 G HA3 0.519 4.479 3.960 -0.000 0.000 0.153 415 G C -0.111 174.791 174.900 0.002 0.000 1.216 415 G CA -0.388 44.715 45.100 0.005 0.000 0.943 415 G HN 0.440 nan 8.290 nan 0.000 0.611 416 G N -1.241 107.568 108.800 0.015 0.000 2.364 416 G HA2 0.528 4.488 3.960 -0.000 0.000 0.267 416 G HA3 0.528 4.488 3.960 -0.000 0.000 0.267 416 G C 1.068 175.983 174.900 0.025 0.000 1.233 416 G CA 1.306 46.419 45.100 0.022 0.000 0.885 416 G HN 1.988 nan 8.290 nan 0.000 0.490 417 T N 1.644 116.215 114.554 0.030 0.000 12.278 417 T HA -0.318 4.032 4.350 -0.000 0.000 0.418 417 T C 1.038 175.764 174.700 0.044 0.000 1.446 417 T CA 1.884 64.023 62.100 0.064 0.000 2.394 417 T CB -1.685 67.236 68.868 0.089 0.000 2.852 417 T HN 0.682 nan 8.240 nan 0.000 0.835 418 N N 0.600 119.318 118.700 0.030 0.000 2.459 418 N HA 0.695 5.435 4.740 -0.000 0.000 0.288 418 N C -0.897 174.604 175.510 -0.015 0.000 1.186 418 N CA -0.542 52.522 53.050 0.023 0.000 0.917 418 N CB 1.951 40.469 38.487 0.052 0.000 1.219 418 N HN 0.663 nan 8.380 nan 0.000 0.525 419 L N 0.876 122.089 121.223 -0.016 0.000 2.349 419 L HA 0.479 4.819 4.340 -0.000 0.000 0.278 419 L C -0.794 176.088 176.870 0.020 0.000 0.996 419 L CA -0.408 54.419 54.840 -0.022 0.000 0.825 419 L CB 0.730 42.749 42.059 -0.066 0.000 1.243 419 L HN 0.423 nan 8.230 nan 0.000 0.412 420 R N 4.427 124.946 120.500 0.031 0.000 2.599 420 R HA 0.823 5.163 4.340 -0.000 0.000 0.295 420 R C -1.427 174.913 176.300 0.066 0.000 0.963 420 R CA -0.976 55.160 56.100 0.061 0.000 0.883 420 R CB 2.424 32.757 30.300 0.054 0.000 1.171 420 R HN 0.446 nan 8.270 nan 0.000 0.450 421 V N 1.457 121.437 119.914 0.110 0.000 2.656 421 V HA 0.796 4.916 4.120 -0.000 0.000 0.307 421 V C -0.587 175.630 176.094 0.204 0.000 1.051 421 V CA -0.709 61.658 62.300 0.112 0.000 0.893 421 V CB 1.858 33.708 31.823 0.045 0.000 0.999 421 V HN 0.972 nan 8.190 nan 0.000 0.426 422 A N 4.617 127.526 122.820 0.148 0.000 2.515 422 A HA 0.867 5.187 4.320 -0.000 0.000 0.298 422 A C -1.001 176.651 177.584 0.114 0.000 1.059 422 A CA -0.638 51.483 52.037 0.140 0.000 0.698 422 A CB 1.325 20.366 19.000 0.067 0.000 1.289 422 A HN 0.740 nan 8.150 nan 0.000 0.404 423 I N 1.920 122.556 120.570 0.109 0.000 2.352 423 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 423 I C -0.660 175.477 176.117 0.034 0.000 1.036 423 I CA -0.459 60.887 61.300 0.077 0.000 1.336 423 I CB 1.082 39.130 38.000 0.080 0.000 1.407 423 I HN 0.254 nan 8.210 nan 0.000 0.497 424 V N 5.319 125.250 119.914 0.029 0.000 2.495 424 V HA 0.304 4.424 4.120 -0.000 0.000 0.298 424 V C 0.339 176.437 176.094 0.007 0.000 1.031 424 V CA -0.653 61.643 62.300 -0.006 0.000 0.871 424 V CB 1.836 33.653 31.823 -0.012 0.000 0.988 424 V HN 0.895 nan 8.190 nan 0.000 0.432 425 S N 4.392 120.081 115.700 -0.018 0.000 2.603 425 S HA 0.298 4.768 4.470 -0.000 0.000 0.268 425 S C 1.071 175.701 174.600 0.049 0.000 1.317 425 S CA -0.309 57.897 58.200 0.009 0.000 1.012 425 S CB 0.996 64.192 63.200 -0.006 0.000 0.926 425 S HN 0.683 nan 8.310 nan 0.000 0.539 426 M N 2.242 121.889 119.600 0.077 0.000 2.143 426 M HA -0.082 4.398 4.480 -0.000 0.000 0.258 426 M C 2.159 178.590 176.300 0.218 0.000 1.071 426 M CA 2.650 58.028 55.300 0.130 0.000 1.088 426 M CB -1.349 31.297 32.600 0.077 0.000 1.360 426 M HN 0.901 nan 8.290 nan 0.000 0.404 427 K N -0.541 119.939 120.400 0.133 0.000 2.487 427 K HA 0.474 4.794 4.320 -0.000 0.000 0.192 427 K C 1.437 178.074 176.600 0.062 0.000 1.027 427 K CA 0.902 57.281 56.287 0.152 0.000 1.054 427 K CB -1.377 31.162 32.500 0.064 0.000 0.824 427 K HN 0.959 nan 8.250 nan 0.000 0.510 428 G N -0.075 108.615 108.800 -0.184 0.000 2.159 428 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.227 428 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.227 428 G C -0.080 174.544 174.900 -0.459 0.000 0.986 428 G CA 0.169 44.739 45.100 -0.883 0.000 0.651 428 G HN 0.679 nan 8.290 nan 0.000 0.523 429 E N 0.456 120.524 120.200 -0.219 0.000 2.316 429 E HA 0.402 4.752 4.350 -0.000 0.000 0.275 429 E C 0.403 176.929 176.600 -0.122 0.000 1.029 429 E CA -0.652 55.664 56.400 -0.141 0.000 0.871 429 E CB 0.212 29.866 29.700 -0.077 0.000 1.022 429 E HN 0.335 nan 8.360 nan 0.000 0.418 430 I N 6.527 127.032 120.570 -0.108 0.000 2.256 430 I HA -0.015 4.155 4.170 -0.000 0.000 0.294 430 I C 1.297 177.381 176.117 -0.055 0.000 1.127 430 I CA -0.449 60.805 61.300 -0.075 0.000 1.247 430 I CB 0.635 38.592 38.000 -0.071 0.000 1.460 430 I HN 0.531 nan 8.210 nan 0.000 0.511 431 V N 4.812 124.702 119.914 -0.039 0.000 2.220 431 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 431 V C 1.084 177.150 176.094 -0.047 0.000 1.049 431 V CA 1.709 63.990 62.300 -0.032 0.000 1.003 431 V CB -0.425 31.392 31.823 -0.010 0.000 0.634 431 V HN 0.676 nan 8.190 nan 0.000 0.444 432 K N -0.062 120.309 120.400 -0.048 0.000 2.426 432 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 432 K C -0.943 175.580 176.600 -0.130 0.000 0.941 432 K CA -0.754 55.458 56.287 -0.127 0.000 0.808 432 K CB 1.860 34.264 32.500 -0.159 0.000 1.265 432 K HN 0.155 nan 8.250 nan 0.000 0.432 433 K N 3.646 123.905 120.400 -0.236 0.000 2.601 433 K HA 0.251 4.571 4.320 -0.000 0.000 0.249 433 K C -1.838 174.641 176.600 -0.201 0.000 0.966 433 K CA -0.600 55.614 56.287 -0.122 0.000 0.827 433 K CB 0.845 33.311 32.500 -0.056 0.000 1.178 433 K HN 0.494 nan 8.250 nan 0.000 0.437 434 Y N 1.266 121.571 120.300 0.008 0.000 2.342 434 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 434 Y C 0.596 176.504 175.900 0.014 0.000 1.067 434 Y CA -0.658 57.449 58.100 0.012 0.000 1.128 434 Y CB 2.262 40.730 38.460 0.013 0.000 1.200 434 Y HN 0.419 nan 8.280 nan 0.000 0.464 435 T N 3.485 118.133 114.554 0.156 0.000 2.861 435 T HA 0.574 4.924 4.350 -0.000 0.000 0.287 435 T C -0.934 173.832 174.700 0.109 0.000 1.003 435 T CA -0.457 61.707 62.100 0.107 0.000 0.977 435 T CB 0.914 69.824 68.868 0.070 0.000 0.996 435 T HN 0.777 nan 8.240 nan 0.000 0.448 436 Q N 1.553 121.410 119.800 0.095 0.000 2.626 436 Q HA 0.425 4.765 4.340 -0.000 0.000 0.300 436 Q C -1.385 174.693 176.000 0.130 0.000 0.988 436 Q CA -0.994 54.878 55.803 0.115 0.000 0.761 436 Q CB 1.949 30.748 28.738 0.102 0.000 1.494 436 Q HN 0.713 nan 8.270 nan 0.000 0.439 437 F N 2.005 121.970 119.950 0.024 0.000 2.572 437 F HA 0.100 4.627 4.527 0.000 0.000 0.370 437 F C 0.015 175.825 175.800 0.016 0.000 1.103 437 F CA 0.095 58.106 58.000 0.019 0.000 1.286 437 F CB 0.424 39.433 39.000 0.015 0.000 1.105 437 F HN 0.380 nan 8.300 nan 0.000 0.583 438 N N 7.643 125.853 118.700 -0.816 0.000 2.558 438 N HA 0.361 5.101 4.740 -0.000 0.000 0.233 438 N C -2.847 171.977 175.510 -1.143 0.000 1.038 438 N CA -2.434 50.186 53.050 -0.717 0.000 0.934 438 N CB 0.405 38.696 38.487 -0.326 0.000 1.175 438 N HN 0.252 nan 8.380 nan 0.000 0.512 439 P HA 0.004 nan 4.420 nan 0.000 0.264 439 P C 0.600 177.729 177.300 -0.284 0.000 1.183 439 P CA -0.084 62.667 63.100 -0.581 0.000 0.763 439 P CB 0.716 32.299 31.700 -0.195 0.000 0.807 440 K N 0.283 120.622 120.400 -0.101 0.000 2.057 440 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 440 K C 1.160 177.748 176.600 -0.021 0.000 1.050 440 K CA 1.716 57.986 56.287 -0.029 0.000 0.935 440 K CB -1.241 31.291 32.500 0.053 0.000 0.715 440 K HN 0.792 nan 8.250 nan 0.000 0.439 441 T N -2.530 112.023 114.554 -0.002 0.000 2.869 441 T HA 0.397 4.747 4.350 -0.000 0.000 0.295 441 T C 1.314 176.002 174.700 -0.020 0.000 0.987 441 T CA -0.086 62.013 62.100 -0.001 0.000 1.109 441 T CB 0.801 69.679 68.868 0.016 0.000 0.932 441 T HN 0.406 nan 8.240 nan 0.000 0.518 442 Y N 0.358 120.646 120.300 -0.020 0.000 2.200 442 Y HA 0.123 4.673 4.550 -0.000 0.000 0.290 442 Y C 2.801 178.686 175.900 -0.026 0.000 1.137 442 Y CA 1.722 59.805 58.100 -0.028 0.000 1.163 442 Y CB -1.672 36.774 38.460 -0.023 0.000 0.988 442 Y HN 1.036 nan 8.280 nan 0.000 0.518 443 E N 0.298 120.488 120.200 -0.017 0.000 2.097 443 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 443 E C 1.780 178.371 176.600 -0.016 0.000 1.000 443 E CA 1.910 58.301 56.400 -0.015 0.000 0.804 443 E CB -0.695 29.000 29.700 -0.008 0.000 0.740 443 E HN 0.761 nan 8.360 nan 0.000 0.454 444 E N -0.390 119.803 120.200 -0.012 0.000 2.122 444 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 444 E C 2.131 178.713 176.600 -0.029 0.000 0.977 444 E CA 0.915 57.310 56.400 -0.008 0.000 0.820 444 E CB -0.112 29.596 29.700 0.014 0.000 0.770 444 E HN 0.496 nan 8.360 nan 0.000 0.462 445 R N 0.060 120.531 120.500 -0.049 0.000 2.096 445 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 445 R C 2.156 178.422 176.300 -0.057 0.000 1.127 445 R CA 1.463 57.520 56.100 -0.073 0.000 0.968 445 R CB -0.279 29.972 30.300 -0.083 0.000 0.861 445 R HN 0.243 nan 8.270 nan 0.000 0.440 446 I N 1.102 121.645 120.570 -0.045 0.000 2.252 446 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 446 I C 1.706 177.799 176.117 -0.041 0.000 1.102 446 I CA 0.986 62.260 61.300 -0.043 0.000 1.385 446 I CB -0.423 37.553 38.000 -0.039 0.000 1.064 446 I HN 0.219 nan 8.210 nan 0.000 0.414 447 N N 1.002 119.682 118.700 -0.033 0.000 2.043 447 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 447 N C 1.809 177.300 175.510 -0.032 0.000 1.037 447 N CA 1.260 54.293 53.050 -0.029 0.000 0.851 447 N CB -0.687 37.790 38.487 -0.017 0.000 1.027 447 N HN 0.177 nan 8.380 nan 0.000 0.422 448 L N 1.543 122.747 121.223 -0.031 0.000 2.012 448 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 448 L C 2.035 178.876 176.870 -0.048 0.000 1.073 448 L CA 1.254 56.074 54.840 -0.033 0.000 0.748 448 L CB -0.816 41.223 42.059 -0.034 0.000 0.891 448 L HN 0.151 nan 8.230 nan 0.000 0.431 449 I N -1.163 119.376 120.570 -0.052 0.000 2.151 449 I HA -0.390 3.780 4.170 -0.000 0.000 0.243 449 I C 2.492 178.573 176.117 -0.060 0.000 1.080 449 I CA 1.608 62.876 61.300 -0.054 0.000 1.339 449 I CB -0.372 37.600 38.000 -0.047 0.000 1.039 449 I HN 0.290 nan 8.210 nan 0.000 0.409 450 L N 0.010 121.199 121.223 -0.056 0.000 1.990 450 L HA -0.310 4.030 4.340 -0.000 0.000 0.213 450 L C 2.750 179.580 176.870 -0.067 0.000 1.072 450 L CA 1.707 56.511 54.840 -0.060 0.000 0.755 450 L CB -0.597 41.430 42.059 -0.054 0.000 0.889 450 L HN 0.377 nan 8.230 nan 0.000 0.432 451 Q N -0.216 119.546 119.800 -0.063 0.000 2.030 451 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 451 Q C 2.342 178.274 176.000 -0.113 0.000 0.986 451 Q CA 1.906 57.667 55.803 -0.069 0.000 0.843 451 Q CB -0.087 28.621 28.738 -0.051 0.000 0.904 451 Q HN 0.466 nan 8.270 nan 0.000 0.420 452 M N -0.528 118.992 119.600 -0.133 0.000 2.213 452 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 452 M C 2.411 178.549 176.300 -0.271 0.000 1.062 452 M CA 0.983 56.142 55.300 -0.235 0.000 1.105 452 M CB -0.205 32.287 32.600 -0.180 0.000 1.385 452 M HN 0.420 nan 8.290 nan 0.000 0.417 453 C N -0.515 118.693 119.300 -0.154 0.000 2.462 453 C HA -0.083 4.377 4.460 -0.000 0.000 0.278 453 C C 2.789 177.720 174.990 -0.099 0.000 1.253 453 C CA 0.515 59.467 59.018 -0.110 0.000 1.713 453 C CB -0.723 26.978 27.740 -0.064 0.000 2.049 453 C HN 0.356 nan 8.230 nan 0.000 0.477 454 V N 1.202 121.064 119.914 -0.087 0.000 2.324 454 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 454 V C 2.797 178.850 176.094 -0.068 0.000 1.060 454 V CA 2.777 65.040 62.300 -0.061 0.000 1.042 454 V CB -1.324 30.468 31.823 -0.051 0.000 0.650 454 V HN 0.782 nan 8.190 nan 0.000 0.450 455 E N -0.135 119.991 120.200 -0.123 0.000 2.028 455 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 455 E C 2.263 178.790 176.600 -0.121 0.000 0.988 455 E CA 1.674 57.997 56.400 -0.128 0.000 0.799 455 E CB -0.986 28.594 29.700 -0.200 0.000 0.755 455 E HN 0.690 nan 8.360 nan 0.000 0.447 456 A N 1.135 123.806 122.820 -0.248 0.000 1.883 456 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 456 A C 2.851 180.454 177.584 0.033 0.000 1.186 456 A CA 2.984 54.979 52.037 -0.071 0.000 0.624 456 A CB -0.946 18.002 19.000 -0.087 0.000 0.822 456 A HN 1.057 nan 8.150 nan 0.000 0.444 457 A N -0.153 122.667 122.820 -0.001 0.000 1.865 457 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 457 A C 2.580 180.183 177.584 0.033 0.000 1.191 457 A CA 2.574 54.625 52.037 0.024 0.000 0.623 457 A CB -1.295 17.713 19.000 0.014 0.000 0.826 457 A HN 1.241 nan 8.150 nan 0.000 0.444 458 A N -0.305 122.528 122.820 0.021 0.000 1.917 458 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 458 A C 1.987 179.598 177.584 0.044 0.000 1.182 458 A CA 2.456 54.510 52.037 0.029 0.000 0.633 458 A CB -0.611 18.401 19.000 0.019 0.000 0.819 458 A HN 0.648 nan 8.150 nan 0.000 0.448 459 E N 0.103 120.341 120.200 0.064 0.000 2.077 459 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 459 E C 2.007 178.650 176.600 0.071 0.000 0.989 459 E CA 1.660 58.112 56.400 0.086 0.000 0.800 459 E CB -0.502 29.293 29.700 0.159 0.000 0.746 459 E HN 0.481 nan 8.360 nan 0.000 0.452 460 A N 1.126 123.989 122.820 0.072 0.000 1.948 460 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 460 A C 2.701 180.312 177.584 0.045 0.000 1.177 460 A CA 2.437 54.509 52.037 0.059 0.000 0.636 460 A CB -1.533 17.503 19.000 0.060 0.000 0.815 460 A HN 0.417 nan 8.150 nan 0.000 0.449 461 V N -0.221 119.718 119.914 0.042 0.000 2.287 461 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 461 V C 2.347 178.459 176.094 0.030 0.000 1.053 461 V CA 2.915 65.236 62.300 0.034 0.000 1.027 461 V CB -0.731 31.111 31.823 0.031 0.000 0.646 461 V HN 0.544 nan 8.190 nan 0.000 0.447 462 K N -0.701 119.719 120.400 0.033 0.000 2.097 462 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 462 K C 1.709 178.325 176.600 0.026 0.000 1.050 462 K CA 1.147 57.452 56.287 0.029 0.000 0.938 462 K CB -0.106 32.414 32.500 0.033 0.000 0.718 462 K HN 0.471 nan 8.250 nan 0.000 0.442 463 L N 1.274 122.515 121.223 0.031 0.000 2.627 463 L HA 0.066 4.406 4.340 -0.000 0.000 0.232 463 L C -0.000 176.882 176.870 0.021 0.000 1.150 463 L CA 0.943 55.798 54.840 0.024 0.000 0.917 463 L CB -1.463 40.613 42.059 0.028 0.000 1.104 463 L HN 0.360 nan 8.230 nan 0.000 0.445 464 N N -1.582 117.131 118.700 0.022 0.000 2.726 464 N HA -0.218 4.522 4.740 -0.000 0.000 0.253 464 N C -0.014 175.509 175.510 0.022 0.000 1.059 464 N CA 0.829 53.891 53.050 0.020 0.000 0.701 464 N CB -2.555 35.941 38.487 0.015 0.000 0.899 464 N HN 0.296 nan 8.380 nan 0.000 0.548 465 C N 0.056 119.372 119.300 0.027 0.000 2.432 465 C HA 0.904 5.364 4.460 -0.000 0.000 0.334 465 C C 0.905 175.917 174.990 0.035 0.000 1.155 465 C CA -0.177 58.860 59.018 0.031 0.000 1.335 465 C CB 0.686 28.448 27.740 0.036 0.000 1.964 465 C HN 1.232 nan 8.230 nan 0.000 0.444 466 R N 3.535 124.055 120.500 0.034 0.000 2.248 466 R HA 0.590 4.930 4.340 -0.000 0.000 0.337 466 R C -0.477 175.851 176.300 0.047 0.000 1.085 466 R CA 0.209 56.332 56.100 0.038 0.000 0.934 466 R CB -0.150 30.171 30.300 0.034 0.000 1.034 466 R HN 0.830 nan 8.270 nan 0.000 0.465 467 I N 3.843 124.446 120.570 0.054 0.000 2.352 467 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 467 I C 0.999 177.165 176.117 0.080 0.000 1.036 467 I CA -0.144 61.196 61.300 0.067 0.000 1.336 467 I CB 1.612 39.653 38.000 0.068 0.000 1.407 467 I HN 0.656 nan 8.210 nan 0.000 0.497 468 L N 6.126 127.404 121.223 0.092 0.000 2.375 468 L HA 0.266 4.606 4.340 -0.000 0.000 0.215 468 L C 1.075 178.056 176.870 0.185 0.000 1.108 468 L CA 0.273 55.182 54.840 0.116 0.000 0.830 468 L CB -0.193 41.922 42.059 0.093 0.000 0.959 468 L HN 0.827 nan 8.230 nan 0.000 0.457 469 G N -1.224 107.696 108.800 0.200 0.000 2.348 469 G HA2 0.407 4.367 3.960 -0.000 0.000 0.296 469 G HA3 0.407 4.367 3.960 -0.000 0.000 0.296 469 G C -1.952 173.093 174.900 0.241 0.000 1.258 469 G CA -0.465 44.808 45.100 0.287 0.000 0.868 469 G HN -0.327 nan 8.290 nan 0.000 0.488 470 V N 0.204 120.293 119.914 0.291 0.000 2.577 470 V HA 0.800 4.920 4.120 -0.000 0.000 0.303 470 V C 0.472 176.743 176.094 0.295 0.000 1.042 470 V CA 0.102 62.525 62.300 0.205 0.000 0.872 470 V CB 1.563 33.443 31.823 0.094 0.000 0.998 470 V HN 1.440 nan 8.190 nan 0.000 0.423 471 G N 4.135 113.067 108.800 0.220 0.000 2.452 471 G HA2 0.820 4.780 3.960 -0.000 0.000 0.324 471 G HA3 0.820 4.780 3.960 -0.000 0.000 0.324 471 G C -1.179 173.802 174.900 0.135 0.000 1.214 471 G CA -0.557 44.674 45.100 0.218 0.000 0.947 471 G HN 0.606 nan 8.290 nan 0.000 0.478 472 I N 1.377 122.021 120.570 0.123 0.000 2.468 472 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 472 I C 0.141 176.299 176.117 0.068 0.000 1.039 472 I CA -0.701 60.645 61.300 0.075 0.000 1.074 472 I CB 2.159 40.188 38.000 0.047 0.000 1.228 472 I HN 0.467 nan 8.210 nan 0.000 0.436 473 S N 4.352 120.086 115.700 0.057 0.000 2.585 473 S HA 0.767 5.237 4.470 -0.000 0.000 0.277 473 S C -0.110 174.511 174.600 0.034 0.000 1.241 473 S CA -0.155 58.076 58.200 0.051 0.000 1.041 473 S CB 1.081 64.312 63.200 0.052 0.000 0.987 473 S HN 0.771 nan 8.310 nan 0.000 0.512 500 L N -0.472 120.714 121.223 -0.062 0.000 2.209 500 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 500 L C 2.918 179.743 176.870 -0.074 0.000 1.094 500 L CA 0.589 55.393 54.840 -0.060 0.000 0.790 500 L CB -0.055 41.973 42.059 -0.051 0.000 0.932 500 L HN 0.228 nan 8.230 nan 0.000 0.447 501 R N 0.041 120.486 120.500 -0.091 0.000 2.070 501 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 501 R C 2.398 178.632 176.300 -0.109 0.000 1.138 501 R CA 2.032 58.061 56.100 -0.118 0.000 0.936 501 R CB -1.247 28.967 30.300 -0.143 0.000 0.839 501 R HN 0.409 nan 8.270 nan 0.000 0.429 502 T N 2.170 116.668 114.554 -0.093 0.000 2.565 502 T HA -0.190 4.160 4.350 -0.000 0.000 0.265 502 T C -0.435 174.215 174.700 -0.083 0.000 1.082 502 T CA 2.092 64.142 62.100 -0.083 0.000 1.173 502 T CB -1.591 67.237 68.868 -0.066 0.000 0.864 502 T HN 0.175 nan 8.240 nan 0.000 0.425 503 P HA 0.104 nan 4.420 nan 0.000 0.217 503 P C 1.545 178.790 177.300 -0.092 0.000 1.151 503 P CA 0.422 63.476 63.100 -0.076 0.000 0.828 503 P CB -0.104 31.558 31.700 -0.063 0.000 0.788 504 L N -0.887 120.282 121.223 -0.090 0.000 2.027 504 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 504 L C 2.878 179.677 176.870 -0.118 0.000 1.074 504 L CA 1.968 56.751 54.840 -0.094 0.000 0.745 504 L CB -1.553 40.461 42.059 -0.076 0.000 0.898 504 L HN -0.010 nan 8.230 nan 0.000 0.433 505 S N 0.327 115.953 115.700 -0.122 0.000 2.368 505 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 505 S C 1.872 176.381 174.600 -0.151 0.000 1.030 505 S CA 2.067 60.189 58.200 -0.129 0.000 0.999 505 S CB -1.181 61.937 63.200 -0.136 0.000 0.844 505 S HN 0.507 nan 8.310 nan 0.000 0.459 506 D N 0.554 120.867 120.400 -0.146 0.000 2.092 506 D HA -0.074 4.566 4.640 -0.000 0.000 0.193 506 D C 2.177 178.282 176.300 -0.325 0.000 0.994 506 D CA 2.296 56.196 54.000 -0.167 0.000 0.828 506 D CB -1.472 39.261 40.800 -0.111 0.000 0.963 506 D HN 0.491 nan 8.370 nan 0.000 0.450 507 T N 0.147 114.538 114.554 -0.272 0.000 2.732 507 T HA 0.044 4.394 4.350 -0.000 0.000 0.261 507 T C 2.237 176.675 174.700 -0.436 0.000 1.040 507 T CA 1.014 62.932 62.100 -0.303 0.000 1.145 507 T CB -0.246 68.526 68.868 -0.160 0.000 0.866 507 T HN 0.365 nan 8.240 nan 0.000 0.427 508 L N 0.429 121.483 121.223 -0.281 0.000 2.554 508 L HA 0.115 4.455 4.340 -0.000 0.000 0.226 508 L C 0.167 176.990 176.870 -0.079 0.000 1.137 508 L CA 0.232 54.982 54.840 -0.150 0.000 0.863 508 L CB -0.702 41.317 42.059 -0.066 0.000 0.985 508 L HN 0.464 nan 8.230 nan 0.000 0.451 509 H N -0.214 118.844 119.070 -0.021 0.000 2.692 509 H HA -0.124 4.432 4.556 -0.000 0.000 0.316 509 H C -0.334 174.986 175.328 -0.014 0.000 1.176 509 H CA 0.545 56.581 56.048 -0.019 0.000 1.142 509 H CB -1.860 27.896 29.762 -0.010 0.000 1.475 509 H HN 0.308 nan 8.280 nan 0.000 0.423 510 L N 0.472 121.712 121.223 0.028 0.000 2.424 510 L HA 0.473 4.813 4.340 -0.000 0.000 0.258 510 L C -2.041 174.790 176.870 -0.065 0.000 0.995 510 L CA -1.897 52.955 54.840 0.020 0.000 0.821 510 L CB 2.758 44.842 42.059 0.041 0.000 1.383 510 L HN -0.120 nan 8.230 nan 0.000 0.410 511 P HA 0.206 nan 4.420 nan 0.000 0.275 511 P C -1.186 175.827 177.300 -0.477 0.000 1.228 511 P CA -0.245 62.620 63.100 -0.392 0.000 0.786 511 P CB 1.523 32.907 31.700 -0.527 0.000 0.927 512 V N 3.232 122.778 119.914 -0.613 0.000 2.540 512 V HA 0.419 4.539 4.120 -0.000 0.000 0.302 512 V C -0.266 175.511 176.094 -0.528 0.000 1.035 512 V CA -0.483 61.600 62.300 -0.362 0.000 0.873 512 V CB 2.086 33.795 31.823 -0.189 0.000 0.992 512 V HN 0.603 nan 8.190 nan 0.000 0.428 513 W N 3.011 124.304 121.300 -0.010 0.000 2.736 513 W HA 0.790 5.450 4.660 -0.000 0.000 0.335 513 W C -1.123 175.387 176.519 -0.015 0.000 1.059 513 W CA -0.622 56.716 57.345 -0.012 0.000 1.226 513 W CB 2.281 31.744 29.460 0.004 0.000 1.416 513 W HN 0.305 nan 8.180 nan 0.000 0.505 514 V N 2.539 122.554 119.914 0.169 0.000 2.760 514 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 514 V C -0.599 175.538 176.094 0.073 0.000 1.077 514 V CA -0.541 61.809 62.300 0.084 0.000 0.910 514 V CB 2.270 34.094 31.823 0.003 0.000 1.008 514 V HN 0.485 nan 8.190 nan 0.000 0.424 515 D N 1.437 121.883 120.400 0.077 0.000 2.639 515 D HA 0.315 4.955 4.640 -0.000 0.000 0.271 515 D C -1.134 175.209 176.300 0.073 0.000 1.254 515 D CA -0.456 53.597 54.000 0.089 0.000 0.810 515 D CB 2.331 43.219 40.800 0.148 0.000 1.351 515 D HN 0.727 nan 8.370 nan 0.000 0.427 516 N N -0.423 118.324 118.700 0.079 0.000 2.434 516 N HA 0.145 4.885 4.740 -0.000 0.000 0.266 516 N C 0.901 176.445 175.510 0.057 0.000 1.223 516 N CA -0.179 52.907 53.050 0.061 0.000 0.972 516 N CB 0.696 39.221 38.487 0.064 0.000 1.207 516 N HN 0.290 nan 8.380 nan 0.000 0.525 517 D N -0.628 119.801 120.400 0.047 0.000 2.149 517 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 517 D C 1.658 177.982 176.300 0.041 0.000 0.990 517 D CA 1.655 55.681 54.000 0.044 0.000 0.839 517 D CB -1.104 39.719 40.800 0.039 0.000 0.948 517 D HN 0.710 nan 8.370 nan 0.000 0.460 518 G N 0.743 109.564 108.800 0.035 0.000 2.418 518 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 518 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 518 G C 1.690 176.598 174.900 0.012 0.000 1.158 518 G CA 0.623 45.736 45.100 0.022 0.000 0.771 518 G HN 0.195 nan 8.290 nan 0.000 0.545 519 N N 0.088 118.799 118.700 0.018 0.000 2.188 519 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 519 N C 2.095 177.620 175.510 0.025 0.000 1.018 519 N CA 0.969 54.020 53.050 0.002 0.000 0.858 519 N CB -0.701 37.801 38.487 0.026 0.000 0.989 519 N HN 0.277 nan 8.380 nan 0.000 0.426 520 C N 0.709 120.039 119.300 0.049 0.000 2.425 520 C HA 0.061 4.521 4.460 -0.000 0.000 0.277 520 C C 2.803 177.835 174.990 0.070 0.000 1.280 520 C CA 0.516 59.572 59.018 0.063 0.000 1.744 520 C CB -1.250 26.530 27.740 0.068 0.000 1.989 520 C HN 0.475 nan 8.230 nan 0.000 0.491 521 A N 0.704 123.561 122.820 0.062 0.000 1.877 521 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 521 A C 2.385 180.026 177.584 0.096 0.000 1.186 521 A CA 2.167 54.249 52.037 0.075 0.000 0.620 521 A CB -0.951 18.085 19.000 0.060 0.000 0.822 521 A HN 0.568 nan 8.150 nan 0.000 0.443 522 A N -0.272 122.585 122.820 0.062 0.000 1.877 522 A HA -0.066 4.253 4.320 -0.000 0.000 0.216 522 A C 2.175 179.841 177.584 0.137 0.000 1.186 522 A CA 1.581 53.654 52.037 0.061 0.000 0.620 522 A CB -0.645 18.292 19.000 -0.104 0.000 0.822 522 A HN 0.481 nan 8.150 nan 0.000 0.443 523 L N -0.862 120.410 121.223 0.082 0.000 2.093 523 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 523 L C 3.077 180.006 176.870 0.099 0.000 1.085 523 L CA 0.868 55.755 54.840 0.078 0.000 0.755 523 L CB -0.572 41.513 42.059 0.044 0.000 0.904 523 L HN 0.441 nan 8.230 nan 0.000 0.435 524 A N -0.082 122.820 122.820 0.137 0.000 1.908 524 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 524 A C 2.235 179.930 177.584 0.185 0.000 1.181 524 A CA 1.558 53.715 52.037 0.200 0.000 0.627 524 A CB -0.319 18.788 19.000 0.179 0.000 0.818 524 A HN 0.356 nan 8.150 nan 0.000 0.445 525 E N -0.502 119.802 120.200 0.174 0.000 2.072 525 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 525 E C 2.156 178.792 176.600 0.061 0.000 0.985 525 E CA 1.308 57.789 56.400 0.134 0.000 0.801 525 E CB -0.397 29.425 29.700 0.203 0.000 0.750 525 E HN 0.742 nan 8.360 nan 0.000 0.452 526 R N 1.439 122.049 120.500 0.184 0.000 2.096 526 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 526 R C 2.252 178.516 176.300 -0.060 0.000 1.127 526 R CA 1.941 58.115 56.100 0.123 0.000 0.968 526 R CB 0.013 30.469 30.300 0.261 0.000 0.861 526 R HN 0.015 nan 8.270 nan 0.000 0.440 527 K N -1.045 119.263 120.400 -0.154 0.000 2.063 527 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 527 K C 1.210 177.520 176.600 -0.483 0.000 1.039 527 K CA 1.074 57.097 56.287 -0.439 0.000 0.957 527 K CB 0.046 32.086 32.500 -0.766 0.000 0.764 527 K HN 0.158 nan 8.250 nan 0.000 0.447 528 F N 0.284 120.232 119.950 -0.004 0.000 2.717 528 F HA 0.344 4.871 4.527 0.000 0.000 0.295 528 F C 1.343 177.132 175.800 -0.018 0.000 1.117 528 F CA -0.069 57.924 58.000 -0.011 0.000 1.361 528 F CB 0.297 39.295 39.000 -0.004 0.000 1.112 528 F HN 0.115 nan 8.300 nan 0.000 0.594 529 G N -0.540 108.335 108.800 0.125 0.000 2.736 529 G HA2 0.210 4.170 3.960 -0.000 0.000 0.229 529 G HA3 0.210 4.170 3.960 -0.000 0.000 0.229 529 G C 0.291 175.171 174.900 -0.034 0.000 1.380 529 G CA -0.394 44.741 45.100 0.057 0.000 1.040 529 G HN 0.131 nan 8.290 nan 0.000 0.568 530 Q N -0.315 119.445 119.800 -0.065 0.000 2.431 530 Q HA 0.119 4.459 4.340 -0.000 0.000 0.210 530 Q C 1.830 177.649 176.000 -0.302 0.000 0.958 530 Q CA 0.395 56.120 55.803 -0.129 0.000 0.957 530 Q CB 0.314 29.000 28.738 -0.087 0.000 1.007 530 Q HN 0.527 nan 8.270 nan 0.000 0.511 531 G N 0.332 108.886 108.800 -0.411 0.000 2.887 531 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.211 531 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.211 531 G C 0.202 174.835 174.900 -0.446 0.000 1.152 531 G CA -0.386 44.184 45.100 -0.883 0.000 0.769 531 G HN 0.085 nan 8.290 nan 0.000 0.541 532 K N 0.774 121.038 120.400 -0.226 0.000 2.504 532 K HA 0.223 4.543 4.320 -0.000 0.000 0.278 532 K C 1.435 177.967 176.600 -0.113 0.000 1.025 532 K CA 0.913 57.119 56.287 -0.135 0.000 1.093 532 K CB 0.403 32.843 32.500 -0.100 0.000 0.873 532 K HN 0.273 nan 8.250 nan 0.000 0.483 533 G N 2.805 111.567 108.800 -0.065 0.000 2.900 533 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.223 533 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.223 533 G C 0.271 175.219 174.900 0.079 0.000 1.293 533 G CA -0.223 44.867 45.100 -0.017 0.000 0.792 533 G HN 0.507 nan 8.290 nan 0.000 0.527 534 L N 1.457 122.683 121.223 0.005 0.000 2.559 534 L HA 0.203 4.543 4.340 -0.000 0.000 0.282 534 L C 1.757 178.741 176.870 0.190 0.000 1.232 534 L CA 0.802 55.672 54.840 0.050 0.000 0.885 534 L CB 0.883 42.887 42.059 -0.092 0.000 1.131 534 L HN 0.562 nan 8.230 nan 0.000 0.498 535 E N 2.953 123.169 120.200 0.027 0.000 2.051 535 E HA -0.113 4.237 4.350 -0.000 0.000 0.189 535 E C 0.390 176.894 176.600 -0.160 0.000 0.979 535 E CA 0.935 57.152 56.400 -0.305 0.000 0.803 535 E CB 0.267 29.771 29.700 -0.328 0.000 0.761 535 E HN 0.603 nan 8.360 nan 0.000 0.451 536 N N -0.101 118.604 118.700 0.009 0.000 2.577 536 N HA 0.230 4.970 4.740 -0.000 0.000 0.275 536 N C -1.657 173.976 175.510 0.205 0.000 1.091 536 N CA -0.680 52.404 53.050 0.057 0.000 0.843 536 N CB 0.322 38.825 38.487 0.026 0.000 1.295 536 N HN 0.130 nan 8.380 nan 0.000 0.530 537 F N 0.873 120.824 119.950 0.002 0.000 2.685 537 F HA 0.853 5.380 4.527 0.000 0.000 0.315 537 F C -1.591 174.215 175.800 0.010 0.000 1.126 537 F CA -0.948 57.056 58.000 0.007 0.000 0.950 537 F CB 0.980 39.982 39.000 0.003 0.000 1.360 537 F HN -0.042 nan 8.300 nan 0.000 0.469 538 V N 0.535 120.472 119.914 0.037 0.000 2.823 538 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 538 V C -0.826 175.306 176.094 0.064 0.000 1.072 538 V CA -0.653 61.602 62.300 -0.075 0.000 0.937 538 V CB 2.040 33.850 31.823 -0.022 0.000 1.013 538 V HN 0.923 nan 8.190 nan 0.000 0.430 539 T N 4.937 119.486 114.554 -0.008 0.000 2.815 539 T HA 0.571 4.920 4.350 -0.000 0.000 0.289 539 T C -0.876 173.838 174.700 0.024 0.000 1.000 539 T CA -0.201 61.942 62.100 0.072 0.000 0.958 539 T CB 1.188 70.116 68.868 0.100 0.000 0.944 539 T HN 0.411 nan 8.240 nan 0.000 0.442 540 L N 5.050 126.292 121.223 0.032 0.000 2.298 540 L HA 0.603 4.943 4.340 -0.000 0.000 0.284 540 L C -0.733 176.151 176.870 0.023 0.000 1.013 540 L CA -0.608 54.236 54.840 0.008 0.000 0.824 540 L CB 0.596 42.650 42.059 -0.008 0.000 1.221 540 L HN 0.628 nan 8.230 nan 0.000 0.418 541 I N 4.387 124.968 120.570 0.017 0.000 2.396 541 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 541 I C 0.125 176.262 176.117 0.034 0.000 1.056 541 I CA -0.149 61.171 61.300 0.033 0.000 1.365 541 I CB 0.910 38.927 38.000 0.028 0.000 1.407 541 I HN 0.663 nan 8.210 nan 0.000 0.509 542 T N 2.394 116.988 114.554 0.067 0.000 3.053 542 T HA 0.725 5.075 4.350 -0.000 0.000 0.363 542 T C 0.030 174.807 174.700 0.128 0.000 1.239 542 T CA -0.651 61.513 62.100 0.107 0.000 1.071 542 T CB 1.151 70.127 68.868 0.181 0.000 1.089 542 T HN 0.805 nan 8.240 nan 0.000 0.527 543 G N 1.433 110.291 108.800 0.098 0.000 2.933 543 G HA2 0.416 4.376 3.960 -0.000 0.000 0.203 543 G HA3 0.416 4.376 3.960 -0.000 0.000 0.203 543 G C 0.728 175.671 174.900 0.072 0.000 1.170 543 G CA -0.030 45.120 45.100 0.083 0.000 0.880 543 G HN 0.298 nan 8.290 nan 0.000 0.573 544 T N 0.347 114.933 114.554 0.054 0.000 2.680 544 T HA 0.037 4.386 4.350 -0.000 0.000 0.268 544 T C 1.171 175.899 174.700 0.046 0.000 1.033 544 T CA 2.077 64.205 62.100 0.047 0.000 1.152 544 T CB -0.561 68.331 68.868 0.040 0.000 0.859 544 T HN 0.923 nan 8.240 nan 0.000 0.452 545 G N -0.847 107.977 108.800 0.040 0.000 2.816 545 G HA2 0.697 4.657 3.960 -0.000 0.000 0.288 545 G HA3 0.697 4.657 3.960 -0.000 0.000 0.288 545 G C -1.409 173.499 174.900 0.012 0.000 1.334 545 G CA -0.924 44.192 45.100 0.026 0.000 0.978 545 G HN 0.316 nan 8.290 nan 0.000 0.493 546 I N 0.083 120.636 120.570 -0.028 0.000 2.474 546 I HA 0.720 4.890 4.170 -0.000 0.000 0.294 546 I C 0.587 176.655 176.117 -0.082 0.000 1.005 546 I CA -0.404 60.865 61.300 -0.052 0.000 1.113 546 I CB 2.265 40.216 38.000 -0.082 0.000 1.289 546 I HN 0.792 nan 8.210 nan 0.000 0.436 547 G N 2.801 111.570 108.800 -0.052 0.000 2.634 547 G HA2 0.827 4.787 3.960 -0.000 0.000 0.309 547 G HA3 0.827 4.787 3.960 -0.000 0.000 0.309 547 G C -1.116 173.767 174.900 -0.029 0.000 1.299 547 G CA -0.208 44.865 45.100 -0.045 0.000 0.798 547 G HN 0.941 nan 8.290 nan 0.000 0.490 548 G N -2.428 106.360 108.800 -0.019 0.000 2.340 548 G HA2 0.743 4.703 3.960 -0.000 0.000 0.299 548 G HA3 0.743 4.703 3.960 -0.000 0.000 0.299 548 G C -0.787 174.093 174.900 -0.033 0.000 1.291 548 G CA 0.447 45.534 45.100 -0.022 0.000 0.841 548 G HN 1.833 nan 8.290 nan 0.000 0.500 549 G N -1.103 107.660 108.800 -0.061 0.000 2.706 549 G HA2 0.632 4.592 3.960 -0.000 0.000 0.297 549 G HA3 0.632 4.592 3.960 -0.000 0.000 0.297 549 G C -1.480 173.313 174.900 -0.178 0.000 1.403 549 G CA -0.594 44.442 45.100 -0.105 0.000 0.954 549 G HN 0.694 nan 8.290 nan 0.000 0.500 550 I N 2.475 122.923 120.570 -0.202 0.000 2.411 550 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 550 I C -0.585 175.367 176.117 -0.275 0.000 1.012 550 I CA -0.760 60.401 61.300 -0.232 0.000 1.119 550 I CB 1.679 39.595 38.000 -0.140 0.000 1.261 550 I HN 0.134 nan 8.210 nan 0.000 0.448 551 I N 5.574 125.869 120.570 -0.458 0.000 2.365 551 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 551 I C -0.259 175.780 176.117 -0.130 0.000 1.004 551 I CA -0.127 60.966 61.300 -0.346 0.000 1.311 551 I CB 0.766 38.436 38.000 -0.549 0.000 1.401 551 I HN 0.593 nan 8.210 nan 0.000 0.491 552 H N 3.747 122.734 119.070 -0.138 0.000 2.954 552 H HA 0.205 4.761 4.556 -0.000 0.000 0.361 552 H C -0.309 174.967 175.328 -0.087 0.000 1.122 552 H CA 0.024 56.012 56.048 -0.100 0.000 1.217 552 H CB 1.326 31.036 29.762 -0.086 0.000 1.776 552 H HN 0.363 nan 8.280 nan 0.000 0.533 553 Q N 4.308 123.656 119.800 -0.755 0.000 2.434 553 Q HA -0.228 4.112 4.340 -0.000 0.000 0.299 553 Q C 0.352 176.218 176.000 -0.224 0.000 1.286 553 Q CA 1.450 56.955 55.803 -0.496 0.000 0.872 553 Q CB -2.541 26.021 28.738 -0.293 0.000 1.193 553 Q HN 1.052 nan 8.270 nan 0.000 0.466 554 H N -3.509 115.518 119.070 -0.072 0.000 3.631 554 H HA -0.138 4.418 4.556 -0.000 0.000 0.202 554 H C 0.248 175.574 175.328 -0.004 0.000 1.029 554 H CA 1.741 57.785 56.048 -0.007 0.000 1.208 554 H CB -0.603 29.152 29.762 -0.012 0.000 1.124 554 H HN 0.680 nan 8.280 nan 0.000 0.329 555 E N 0.295 120.534 120.200 0.064 0.000 2.299 555 E HA 0.473 4.823 4.350 -0.000 0.000 0.265 555 E C 0.688 177.270 176.600 -0.029 0.000 0.911 555 E CA -1.032 55.392 56.400 0.039 0.000 0.789 555 E CB 1.961 31.700 29.700 0.065 0.000 1.246 555 E HN 0.065 nan 8.360 nan 0.000 0.427 556 L N 1.391 122.563 121.223 -0.085 0.000 2.461 556 L HA 0.183 4.523 4.340 -0.000 0.000 0.272 556 L C 0.496 177.234 176.870 -0.220 0.000 1.197 556 L CA 0.071 54.770 54.840 -0.235 0.000 0.836 556 L CB 0.194 41.971 42.059 -0.470 0.000 1.105 556 L HN 0.310 nan 8.230 nan 0.000 0.477 557 I N 2.398 122.842 120.570 -0.209 0.000 2.301 557 I HA 0.075 4.245 4.170 -0.000 0.000 0.292 557 I C 0.480 176.489 176.117 -0.180 0.000 1.046 557 I CA -0.189 61.035 61.300 -0.127 0.000 1.282 557 I CB 1.019 38.968 38.000 -0.085 0.000 1.409 557 I HN 0.675 nan 8.210 nan 0.000 0.484 558 H N 4.348 123.451 119.070 0.056 0.000 2.418 558 H HA 0.262 4.818 4.556 -0.000 0.000 0.300 558 H C 1.069 176.444 175.328 0.078 0.000 1.041 558 H CA 0.873 56.984 56.048 0.105 0.000 1.364 558 H CB 0.421 30.299 29.762 0.192 0.000 1.439 558 H HN 0.802 nan 8.280 nan 0.000 0.540 559 G N -0.692 108.183 108.800 0.125 0.000 2.619 559 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 559 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 559 G C 0.924 175.763 174.900 -0.102 0.000 1.256 559 G CA -0.020 45.087 45.100 0.012 0.000 0.826 559 G HN 0.393 nan 8.290 nan 0.000 0.619 560 S N -0.757 114.862 115.700 -0.135 0.000 2.368 560 S HA 0.211 4.681 4.470 -0.000 0.000 0.224 560 S C 2.380 176.750 174.600 -0.382 0.000 1.029 560 S CA 2.178 60.244 58.200 -0.222 0.000 0.988 560 S CB -0.260 62.857 63.200 -0.137 0.000 0.838 560 S HN 2.321 nan 8.310 nan 0.000 0.462 561 S N -0.445 115.098 115.700 -0.262 0.000 2.614 561 S HA 0.590 5.060 4.470 -0.000 0.000 0.230 561 S C 0.671 175.201 174.600 -0.118 0.000 0.952 561 S CA -0.456 57.607 58.200 -0.229 0.000 0.949 561 S CB -0.748 62.410 63.200 -0.070 0.000 0.786 561 S HN 0.349 nan 8.310 nan 0.000 0.478 562 F N -1.092 118.882 119.950 0.040 0.000 2.732 562 F HA -0.283 4.244 4.527 -0.000 0.000 0.443 562 F C 1.381 177.226 175.800 0.075 0.000 0.572 562 F CA 0.579 58.617 58.000 0.064 0.000 1.050 562 F CB -2.208 36.813 39.000 0.035 0.000 1.665 562 F HN 0.660 nan 8.300 nan 0.000 0.278 563 C N -0.039 119.372 119.300 0.184 0.000 2.447 563 C HA 0.873 5.333 4.460 -0.000 0.000 0.402 563 C C 1.126 176.166 174.990 0.082 0.000 1.356 563 C CA -0.708 58.388 59.018 0.129 0.000 1.712 563 C CB -1.614 26.184 27.740 0.097 0.000 2.540 563 C HN 0.588 nan 8.230 nan 0.000 0.593 564 A N 0.892 123.761 122.820 0.082 0.000 2.272 564 A HA 0.722 5.042 4.320 -0.000 0.000 0.275 564 A C 1.346 178.943 177.584 0.022 0.000 1.096 564 A CA 0.331 52.388 52.037 0.034 0.000 0.822 564 A CB -0.313 18.697 19.000 0.017 0.000 1.088 564 A HN 2.470 nan 8.150 nan 0.000 0.495 565 A N 0.228 123.045 122.820 -0.005 0.000 2.687 565 A HA -0.097 4.223 4.320 -0.000 0.000 0.299 565 A C 0.171 177.758 177.584 0.005 0.000 1.497 565 A CA 0.956 52.983 52.037 -0.017 0.000 0.751 565 A CB -1.779 17.196 19.000 -0.042 0.000 1.048 565 A HN 0.655 nan 8.150 nan 0.000 0.464 566 E N 0.156 120.374 120.200 0.029 0.000 2.110 566 E HA 0.278 4.628 4.350 -0.000 0.000 0.300 566 E C 1.205 177.813 176.600 0.013 0.000 1.278 566 E CA -0.209 56.229 56.400 0.063 0.000 1.365 566 E CB -0.173 29.611 29.700 0.141 0.000 1.283 566 E HN 0.770 nan 8.360 nan 0.000 0.490 567 L N -0.538 120.661 121.223 -0.040 0.000 2.362 567 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 567 L C 2.088 178.875 176.870 -0.139 0.000 1.134 567 L CA 0.868 55.667 54.840 -0.069 0.000 0.807 567 L CB -0.209 41.813 42.059 -0.061 0.000 0.927 567 L HN 0.351 nan 8.230 nan 0.000 0.447 568 G N -1.111 107.527 108.800 -0.269 0.000 2.471 568 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 568 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 568 G C 1.015 175.577 174.900 -0.563 0.000 1.125 568 G CA 0.231 45.055 45.100 -0.461 0.000 0.775 568 G HN 0.463 nan 8.290 nan 0.000 0.548 569 H N -0.253 118.818 119.070 0.002 0.000 2.472 569 H HA 0.325 4.881 4.556 -0.000 0.000 0.287 569 H C 0.061 175.385 175.328 -0.007 0.000 1.112 569 H CA -0.501 55.547 56.048 -0.001 0.000 1.021 569 H CB 0.049 29.808 29.762 -0.006 0.000 1.635 569 H HN 0.161 nan 8.280 nan 0.000 0.559 570 L N 1.759 122.999 121.223 0.028 0.000 2.360 570 L HA 0.110 4.450 4.340 -0.000 0.000 0.276 570 L C 0.252 177.139 176.870 0.029 0.000 1.121 570 L CA -0.411 54.437 54.840 0.015 0.000 0.845 570 L CB 1.046 43.092 42.059 -0.021 0.000 1.143 570 L HN -0.069 nan 8.230 nan 0.000 0.452 571 V N 4.956 124.887 119.914 0.027 0.000 2.364 571 V HA 0.089 4.209 4.120 -0.000 0.000 0.272 571 V C 0.642 176.754 176.094 0.030 0.000 1.036 571 V CA -0.348 61.974 62.300 0.037 0.000 0.880 571 V CB 1.455 33.281 31.823 0.004 0.000 0.991 571 V HN 0.646 nan 8.190 nan 0.000 0.460 572 V N 1.709 121.654 119.914 0.052 0.000 3.085 572 V HA 0.583 4.703 4.120 -0.000 0.000 0.345 572 V C 0.194 176.312 176.094 0.039 0.000 1.397 572 V CA 0.112 62.416 62.300 0.006 0.000 1.165 572 V CB 0.329 32.108 31.823 -0.073 0.000 1.153 572 V HN 0.709 nan 8.190 nan 0.000 0.495 573 S N -0.343 115.418 115.700 0.102 0.000 2.543 573 S HA 0.586 5.056 4.470 -0.000 0.000 0.273 573 S C 0.065 174.745 174.600 0.133 0.000 1.152 573 S CA -0.587 57.697 58.200 0.140 0.000 0.910 573 S CB 1.901 65.263 63.200 0.269 0.000 1.105 573 S HN 0.242 nan 8.310 nan 0.000 0.465 574 L N 2.166 123.461 121.223 0.119 0.000 2.291 574 L HA 0.262 4.602 4.340 -0.000 0.000 0.214 574 L C 0.200 177.198 176.870 0.214 0.000 1.120 574 L CA 0.804 55.721 54.840 0.129 0.000 0.799 574 L CB -0.027 42.085 42.059 0.088 0.000 0.925 574 L HN 0.626 nan 8.230 nan 0.000 0.446 575 D N -0.140 120.382 120.400 0.204 0.000 3.118 575 D HA 0.205 4.845 4.640 -0.000 0.000 0.286 575 D C 0.294 176.678 176.300 0.140 0.000 1.255 575 D CA 0.046 54.131 54.000 0.142 0.000 0.748 575 D CB 1.047 41.870 40.800 0.040 0.000 1.332 575 D HN 0.089 nan 8.370 nan 0.000 0.575 576 G N 1.196 110.148 108.800 0.252 0.000 2.510 576 G HA2 0.487 4.447 3.960 -0.000 0.000 0.280 576 G HA3 0.487 4.447 3.960 -0.000 0.000 0.280 576 G C -2.287 172.593 174.900 -0.034 0.000 1.386 576 G CA -0.757 44.411 45.100 0.114 0.000 1.047 576 G HN -0.019 nan 8.290 nan 0.000 0.527 577 P HA 0.164 nan 4.420 nan 0.000 0.272 577 P C -0.788 176.458 177.300 -0.091 0.000 1.223 577 P CA -0.309 62.667 63.100 -0.207 0.000 0.784 577 P CB 0.754 32.227 31.700 -0.378 0.000 0.923 578 D N 0.235 120.611 120.400 -0.041 0.000 2.372 578 D HA 0.117 4.757 4.640 -0.000 0.000 0.243 578 D C -0.095 176.208 176.300 0.005 0.000 1.121 578 D CA 0.295 54.306 54.000 0.017 0.000 0.898 578 D CB 0.553 41.358 40.800 0.008 0.000 1.202 578 D HN 0.312 nan 8.370 nan 0.000 0.428 579 C N 1.164 120.486 119.300 0.037 0.000 2.561 579 C HA 0.286 4.746 4.460 -0.000 0.000 0.319 579 C C 1.927 176.943 174.990 0.042 0.000 1.198 579 C CA -0.332 58.714 59.018 0.047 0.000 1.665 579 C CB 0.671 28.462 27.740 0.085 0.000 2.258 579 C HN 0.686 nan 8.230 nan 0.000 0.493 580 S N 1.942 117.675 115.700 0.055 0.000 2.465 580 S HA -0.190 4.280 4.470 -0.000 0.000 0.241 580 S C 1.575 176.180 174.600 0.009 0.000 1.000 580 S CA 1.564 59.788 58.200 0.040 0.000 0.964 580 S CB -1.119 62.116 63.200 0.058 0.000 0.763 580 S HN 1.216 nan 8.310 nan 0.000 0.512 581 C N 0.266 119.551 119.300 -0.025 0.000 2.491 581 C HA 0.624 5.084 4.460 -0.000 0.000 0.277 581 C C 2.186 177.119 174.990 -0.095 0.000 1.455 581 C CA -0.255 58.672 59.018 -0.152 0.000 1.758 581 C CB -1.330 26.136 27.740 -0.455 0.000 1.745 581 C HN 0.889 nan 8.230 nan 0.000 0.558 582 G N 0.237 109.015 108.800 -0.037 0.000 2.232 582 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.226 582 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.226 582 G C 0.387 175.293 174.900 0.011 0.000 0.996 582 G CA 0.435 45.527 45.100 -0.012 0.000 0.626 582 G HN 0.860 nan 8.290 nan 0.000 0.509 583 S N 0.021 115.712 115.700 -0.015 0.000 2.623 583 S HA 0.756 5.226 4.470 -0.000 0.000 0.278 583 S C 0.037 174.655 174.600 0.031 0.000 1.148 583 S CA 0.544 58.722 58.200 -0.037 0.000 1.028 583 S CB 0.645 63.769 63.200 -0.127 0.000 1.145 583 S HN 1.219 nan 8.310 nan 0.000 0.523 584 H N -3.055 116.019 119.070 0.006 0.000 2.961 584 H HA 0.672 5.228 4.556 -0.000 0.000 0.371 584 H C 0.424 175.766 175.328 0.024 0.000 1.190 584 H CA -0.375 55.670 56.048 -0.006 0.000 1.138 584 H CB 1.003 30.755 29.762 -0.017 0.000 1.816 584 H HN 0.900 nan 8.280 nan 0.000 0.551 585 G N -0.390 108.470 108.800 0.100 0.000 2.213 585 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.236 585 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.236 585 G C 0.294 175.330 174.900 0.226 0.000 0.991 585 G CA -0.170 45.039 45.100 0.181 0.000 0.629 585 G HN 0.897 nan 8.290 nan 0.000 0.517 586 C N 1.635 121.008 119.300 0.123 0.000 2.597 586 C HA 0.334 4.794 4.460 -0.000 0.000 0.412 586 C C 2.695 177.808 174.990 0.204 0.000 1.348 586 C CA 0.411 59.514 59.018 0.141 0.000 1.769 586 C CB -0.580 27.258 27.740 0.163 0.000 2.641 586 C HN 0.664 nan 8.230 nan 0.000 0.612 587 I N 0.283 120.934 120.570 0.135 0.000 2.567 587 I HA -0.130 4.040 4.170 -0.000 0.000 0.257 587 I C 2.151 178.321 176.117 0.087 0.000 1.184 587 I CA 1.662 63.040 61.300 0.130 0.000 1.451 587 I CB -0.568 37.423 38.000 -0.015 0.000 1.089 587 I HN 0.853 nan 8.210 nan 0.000 0.441 588 E N 1.790 121.994 120.200 0.007 0.000 2.106 588 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 588 E C 2.339 178.965 176.600 0.044 0.000 0.984 588 E CA 1.223 57.617 56.400 -0.010 0.000 0.806 588 E CB -0.098 29.547 29.700 -0.091 0.000 0.750 588 E HN 0.660 nan 8.360 nan 0.000 0.458 589 A N -0.228 122.617 122.820 0.042 0.000 2.024 589 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 589 A C 1.571 179.098 177.584 -0.094 0.000 1.164 589 A CA 1.265 53.277 52.037 -0.041 0.000 0.643 589 A CB -0.511 18.424 19.000 -0.109 0.000 0.806 589 A HN 0.377 nan 8.150 nan 0.000 0.451 590 Y N -1.503 118.814 120.300 0.028 0.000 2.266 590 Y HA 0.323 4.873 4.550 -0.000 0.000 0.294 590 Y C 2.486 178.419 175.900 0.055 0.000 1.127 590 Y CA 0.998 59.120 58.100 0.036 0.000 1.140 590 Y CB -0.020 38.452 38.460 0.021 0.000 1.071 590 Y HN 0.236 nan 8.280 nan 0.000 0.525 591 A N -0.431 122.514 122.820 0.209 0.000 2.470 591 A HA 0.261 4.581 4.320 -0.000 0.000 0.251 591 A C 0.809 178.503 177.584 0.183 0.000 1.245 591 A CA 0.123 52.262 52.037 0.170 0.000 0.932 591 A CB -0.638 18.281 19.000 -0.134 0.000 1.037 591 A HN 0.249 nan 8.150 nan 0.000 0.522 592 S N -1.138 114.635 115.700 0.121 0.000 2.614 592 S HA 0.431 4.901 4.470 -0.000 0.000 0.265 592 S C 1.410 176.078 174.600 0.114 0.000 1.303 592 S CA 0.158 58.419 58.200 0.102 0.000 1.000 592 S CB 1.086 64.320 63.200 0.057 0.000 0.935 592 S HN 0.572 nan 8.310 nan 0.000 0.551 593 G N 0.823 109.678 108.800 0.092 0.000 2.418 593 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 593 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 593 G C 1.349 176.276 174.900 0.046 0.000 1.158 593 G CA 0.825 45.962 45.100 0.062 0.000 0.771 593 G HN 0.587 nan 8.290 nan 0.000 0.545 594 M N 1.177 120.804 119.600 0.045 0.000 2.086 594 M HA 0.027 4.507 4.480 -0.000 0.000 0.261 594 M C 3.091 179.411 176.300 0.034 0.000 1.067 594 M CA 1.360 56.681 55.300 0.035 0.000 1.116 594 M CB -1.399 31.222 32.600 0.035 0.000 1.348 594 M HN 0.317 nan 8.290 nan 0.000 0.407 595 A N 0.910 123.756 122.820 0.044 0.000 1.869 595 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 595 A C 2.294 179.905 177.584 0.044 0.000 1.203 595 A CA 1.834 53.896 52.037 0.042 0.000 0.638 595 A CB -1.190 17.848 19.000 0.063 0.000 0.831 595 A HN 0.505 nan 8.150 nan 0.000 0.450 596 L N -1.068 120.189 121.223 0.056 0.000 2.083 596 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 596 L C 2.927 179.809 176.870 0.019 0.000 1.083 596 L CA 1.867 56.731 54.840 0.039 0.000 0.752 596 L CB -0.661 41.410 42.059 0.020 0.000 0.899 596 L HN 0.628 nan 8.230 nan 0.000 0.433 597 Q N 0.404 120.213 119.800 0.015 0.000 2.124 597 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 597 Q C 2.624 178.625 176.000 0.002 0.000 0.977 597 Q CA 2.320 58.124 55.803 0.001 0.000 0.850 597 Q CB 0.056 28.795 28.738 0.002 0.000 0.901 597 Q HN 0.492 nan 8.270 nan 0.000 0.429 598 R N 0.972 121.479 120.500 0.010 0.000 2.083 598 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 598 R C 1.858 178.165 176.300 0.013 0.000 1.137 598 R CA 1.755 57.861 56.100 0.010 0.000 0.951 598 R CB -1.360 28.945 30.300 0.008 0.000 0.851 598 R HN 0.387 nan 8.270 nan 0.000 0.434 599 E N 0.326 120.536 120.200 0.018 0.000 2.110 599 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 599 E C 2.405 179.019 176.600 0.024 0.000 0.988 599 E CA 1.395 57.809 56.400 0.024 0.000 0.804 599 E CB -0.624 29.097 29.700 0.035 0.000 0.745 599 E HN 0.643 nan 8.360 nan 0.000 0.458 600 A N 1.519 124.347 122.820 0.014 0.000 1.902 600 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 600 A C 2.393 179.985 177.584 0.013 0.000 1.181 600 A CA 1.802 53.840 52.037 0.003 0.000 0.623 600 A CB -0.367 18.617 19.000 -0.027 0.000 0.818 600 A HN 0.139 nan 8.150 nan 0.000 0.443 601 K N -0.257 120.150 120.400 0.012 0.000 2.057 601 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 601 K C 2.224 178.858 176.600 0.058 0.000 1.050 601 K CA 1.557 57.870 56.287 0.043 0.000 0.935 601 K CB -0.501 32.012 32.500 0.023 0.000 0.715 601 K HN 0.708 nan 8.250 nan 0.000 0.439 602 K N 0.458 120.879 120.400 0.035 0.000 2.063 602 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 602 K C 2.183 178.804 176.600 0.034 0.000 1.048 602 K CA 1.520 57.824 56.287 0.027 0.000 0.928 602 K CB -0.224 32.287 32.500 0.019 0.000 0.713 602 K HN 0.163 nan 8.250 nan 0.000 0.442 603 L N -0.362 120.890 121.223 0.049 0.000 2.056 603 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 603 L C 2.740 179.659 176.870 0.082 0.000 1.078 603 L CA 1.366 56.239 54.840 0.055 0.000 0.749 603 L CB -0.672 41.421 42.059 0.057 0.000 0.901 603 L HN 0.428 nan 8.230 nan 0.000 0.433 604 H N 0.098 119.160 119.070 -0.014 0.000 2.421 604 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 604 H C 1.503 176.821 175.328 -0.016 0.000 1.087 604 H CA 1.485 57.522 56.048 -0.019 0.000 1.330 604 H CB 0.346 30.084 29.762 -0.039 0.000 1.388 604 H HN 0.340 nan 8.280 nan 0.000 0.526 605 D N 0.490 120.867 120.400 -0.037 0.000 2.219 605 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 605 D C 1.354 177.608 176.300 -0.076 0.000 0.970 605 D CA 0.999 54.947 54.000 -0.086 0.000 0.851 605 D CB -0.102 40.682 40.800 -0.028 0.000 0.943 605 D HN 0.611 nan 8.370 nan 0.000 0.488 606 E N 0.206 120.382 120.200 -0.040 0.000 2.481 606 E HA 0.015 4.365 4.350 -0.000 0.000 0.198 606 E C -0.549 176.035 176.600 -0.028 0.000 1.027 606 E CA -0.117 56.266 56.400 -0.027 0.000 0.900 606 E CB 0.484 30.180 29.700 -0.006 0.000 0.993 606 E HN -0.006 nan 8.360 nan 0.000 0.482 607 D N 0.283 120.656 120.400 -0.046 0.000 2.699 607 D HA -0.192 4.448 4.640 -0.000 0.000 0.239 607 D C -0.082 176.225 176.300 0.013 0.000 1.136 607 D CA 0.670 54.654 54.000 -0.027 0.000 0.668 607 D CB -1.226 39.551 40.800 -0.038 0.000 1.060 607 D HN 0.298 nan 8.370 nan 0.000 0.429 608 L N -0.796 120.446 121.223 0.032 0.000 3.184 608 L HA 0.198 4.538 4.340 -0.000 0.000 0.283 608 L C 1.548 178.449 176.870 0.052 0.000 1.218 608 L CA -0.259 54.602 54.840 0.036 0.000 1.028 608 L CB 0.397 42.472 42.059 0.027 0.000 1.400 608 L HN 0.095 nan 8.230 nan 0.000 0.591 609 L N -0.127 121.144 121.223 0.081 0.000 2.356 609 L HA 0.321 4.661 4.340 -0.000 0.000 0.193 609 L C 0.725 177.640 176.870 0.076 0.000 1.087 609 L CA 1.026 55.915 54.840 0.082 0.000 0.817 609 L CB 0.222 42.346 42.059 0.108 0.000 1.035 609 L HN -0.063 nan 8.230 nan 0.000 0.482 610 L N 0.558 121.842 121.223 0.102 0.000 2.439 610 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 610 L C -0.542 176.362 176.870 0.056 0.000 1.179 610 L CA -0.204 54.685 54.840 0.081 0.000 0.828 610 L CB 0.938 43.061 42.059 0.106 0.000 1.106 610 L HN -0.115 nan 8.230 nan 0.000 0.467 611 V N -0.307 119.632 119.914 0.041 0.000 3.204 611 V HA 0.062 4.182 4.120 -0.000 0.000 0.298 611 V C -0.182 175.925 176.094 0.021 0.000 1.328 611 V CA -0.701 61.616 62.300 0.029 0.000 1.035 611 V CB 2.210 34.048 31.823 0.025 0.000 1.095 611 V HN 0.736 nan 8.190 nan 0.000 0.442 612 E N 1.736 121.946 120.200 0.016 0.000 2.216 612 E HA -0.226 4.124 4.350 -0.000 0.000 0.219 612 E C 1.231 177.838 176.600 0.011 0.000 1.317 612 E CA 1.692 58.099 56.400 0.011 0.000 0.716 612 E CB -1.457 28.248 29.700 0.008 0.000 1.135 612 E HN 2.267 nan 8.360 nan 0.000 0.359 613 G N -1.824 106.985 108.800 0.015 0.000 2.278 613 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.210 613 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.210 613 G C 0.433 175.345 174.900 0.019 0.000 1.000 613 G CA -0.156 44.953 45.100 0.015 0.000 0.635 613 G HN 0.500 nan 8.290 nan 0.000 0.495 614 M N 1.692 121.305 119.600 0.022 0.000 2.240 614 M HA 0.407 4.887 4.480 -0.000 0.000 0.346 614 M C 0.736 177.061 176.300 0.041 0.000 1.236 614 M CA 1.737 57.053 55.300 0.028 0.000 0.986 614 M CB 0.377 32.999 32.600 0.036 0.000 1.786 614 M HN 0.815 nan 8.290 nan 0.000 0.457 615 S N 3.047 118.771 115.700 0.040 0.000 2.614 615 S HA 0.647 5.117 4.470 -0.000 0.000 0.288 615 S C -0.621 174.012 174.600 0.055 0.000 1.137 615 S CA -0.852 57.376 58.200 0.047 0.000 0.992 615 S CB 1.246 64.466 63.200 0.034 0.000 1.026 615 S HN 0.440 nan 8.310 nan 0.000 0.486 616 V N 4.313 124.260 119.914 0.055 0.000 2.472 616 V HA 0.531 4.651 4.120 -0.000 0.000 0.290 616 V C -1.987 174.131 176.094 0.040 0.000 1.037 616 V CA -1.281 61.047 62.300 0.046 0.000 0.908 616 V CB 0.987 32.769 31.823 -0.068 0.000 0.985 616 V HN 0.806 nan 8.190 nan 0.000 0.454 617 P HA 0.318 nan 4.420 nan 0.000 0.272 617 P C 0.923 178.237 177.300 0.024 0.000 1.230 617 P CA -0.188 62.930 63.100 0.030 0.000 0.788 617 P CB 0.534 32.252 31.700 0.030 0.000 0.949 618 K N 0.732 121.145 120.400 0.022 0.000 2.026 618 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 618 K C 1.922 178.531 176.600 0.015 0.000 1.048 618 K CA 2.705 59.004 56.287 0.021 0.000 0.929 618 K CB -2.027 30.483 32.500 0.017 0.000 0.713 618 K HN 0.693 nan 8.250 nan 0.000 0.439 619 D N 0.389 120.797 120.400 0.013 0.000 2.077 619 D HA 0.138 4.778 4.640 -0.000 0.000 0.196 619 D C 1.595 177.899 176.300 0.007 0.000 0.986 619 D CA 1.432 55.437 54.000 0.010 0.000 0.829 619 D CB -0.885 39.922 40.800 0.010 0.000 0.983 619 D HN 0.899 nan 8.370 nan 0.000 0.453 620 E N -1.099 119.107 120.200 0.010 0.000 2.438 620 E HA 0.549 4.899 4.350 -0.000 0.000 0.261 620 E C 0.017 176.596 176.600 -0.034 0.000 1.103 620 E CA 0.056 56.460 56.400 0.006 0.000 0.959 620 E CB 0.460 30.184 29.700 0.040 0.000 0.958 620 E HN 1.470 nan 8.360 nan 0.000 0.447 621 A N 0.593 123.369 122.820 -0.073 0.000 2.398 621 A HA 0.638 4.958 4.320 -0.000 0.000 0.301 621 A C 0.279 177.682 177.584 -0.303 0.000 1.041 621 A CA -0.093 51.855 52.037 -0.149 0.000 0.711 621 A CB 0.995 19.951 19.000 -0.073 0.000 1.240 621 A HN 1.950 nan 8.150 nan 0.000 0.420 622 V N 0.903 120.493 119.914 -0.540 0.000 2.975 622 V HA 0.467 4.587 4.120 -0.000 0.000 0.300 622 V C 0.613 176.483 176.094 -0.373 0.000 1.186 622 V CA 1.012 62.806 62.300 -0.843 0.000 1.311 622 V CB 0.072 31.522 31.823 -0.623 0.000 0.917 622 V HN 1.808 nan 8.190 nan 0.000 0.512 623 G N 1.870 110.563 108.800 -0.179 0.000 2.947 623 G HA2 0.677 4.637 3.960 -0.000 0.000 0.293 623 G HA3 0.677 4.637 3.960 -0.000 0.000 0.293 623 G C 0.527 175.476 174.900 0.082 0.000 1.243 623 G CA -0.229 44.888 45.100 0.029 0.000 0.802 623 G HN 1.270 nan 8.290 nan 0.000 0.560 624 A N -0.745 122.098 122.820 0.039 0.000 1.930 624 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 624 A C 2.428 179.981 177.584 -0.051 0.000 1.175 624 A CA 1.475 53.493 52.037 -0.031 0.000 0.627 624 A CB -0.671 18.282 19.000 -0.080 0.000 0.815 624 A HN 0.460 nan 8.150 nan 0.000 0.443 625 L N -1.230 119.977 121.223 -0.026 0.000 2.042 625 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 625 L C 2.587 179.389 176.870 -0.114 0.000 1.076 625 L CA 1.805 56.586 54.840 -0.098 0.000 0.749 625 L CB -0.823 41.150 42.059 -0.143 0.000 0.893 625 L HN 0.485 nan 8.230 nan 0.000 0.432 626 H N -0.994 118.032 119.070 -0.073 0.000 2.321 626 H HA -0.199 4.357 4.556 -0.000 0.000 0.300 626 H C 1.945 177.236 175.328 -0.061 0.000 1.087 626 H CA 1.539 57.545 56.048 -0.070 0.000 1.319 626 H CB -0.268 29.440 29.762 -0.091 0.000 1.379 626 H HN 0.073 nan 8.280 nan 0.000 0.501 627 L N 0.408 121.674 121.223 0.071 0.000 2.012 627 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 627 L C 2.035 178.897 176.870 -0.014 0.000 1.073 627 L CA 1.526 56.376 54.840 0.016 0.000 0.748 627 L CB -0.576 41.478 42.059 -0.009 0.000 0.891 627 L HN 0.270 nan 8.230 nan 0.000 0.431 628 I N -1.088 119.447 120.570 -0.057 0.000 2.179 628 I HA -0.336 3.833 4.170 -0.000 0.000 0.242 628 I C 2.597 178.697 176.117 -0.029 0.000 1.088 628 I CA 1.630 62.895 61.300 -0.057 0.000 1.357 628 I CB -0.395 37.540 38.000 -0.107 0.000 1.051 628 I HN 0.446 nan 8.210 nan 0.000 0.409 629 Q N 0.905 120.678 119.800 -0.045 0.000 2.124 629 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 629 Q C 2.306 178.296 176.000 -0.017 0.000 0.977 629 Q CA 1.848 57.625 55.803 -0.043 0.000 0.850 629 Q CB -0.081 28.608 28.738 -0.082 0.000 0.901 629 Q HN 0.566 nan 8.270 nan 0.000 0.429 630 A N 0.795 123.615 122.820 -0.001 0.000 1.877 630 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 630 A C 2.298 179.888 177.584 0.011 0.000 1.186 630 A CA 1.675 53.719 52.037 0.013 0.000 0.620 630 A CB -1.088 17.929 19.000 0.028 0.000 0.822 630 A HN 0.555 nan 8.150 nan 0.000 0.443 631 A N -0.316 122.511 122.820 0.011 0.000 1.859 631 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 631 A C 2.413 180.000 177.584 0.005 0.000 1.198 631 A CA 3.362 55.407 52.037 0.014 0.000 0.629 631 A CB -1.166 17.848 19.000 0.023 0.000 0.830 631 A HN 0.823 nan 8.150 nan 0.000 0.446 632 K N -1.142 119.258 120.400 -0.001 0.000 2.281 632 K HA 0.230 4.550 4.320 -0.000 0.000 0.203 632 K C 1.856 178.450 176.600 -0.009 0.000 1.046 632 K CA 2.004 58.286 56.287 -0.009 0.000 0.938 632 K CB -1.736 30.756 32.500 -0.014 0.000 0.737 632 K HN 1.302 nan 8.250 nan 0.000 0.458 633 L N -1.317 119.902 121.223 -0.005 0.000 2.628 633 L HA 0.632 4.972 4.340 -0.000 0.000 0.229 633 L C 1.895 178.766 176.870 0.002 0.000 1.137 633 L CA 0.963 55.801 54.840 -0.003 0.000 0.909 633 L CB -1.097 40.961 42.059 -0.003 0.000 1.137 633 L HN 1.087 nan 8.230 nan 0.000 0.470 634 G N -0.753 108.049 108.800 0.003 0.000 2.154 634 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.186 634 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.186 634 G C 0.224 175.130 174.900 0.011 0.000 1.000 634 G CA 0.095 45.199 45.100 0.006 0.000 0.664 634 G HN 0.636 nan 8.290 nan 0.000 0.513 635 N N 1.307 120.015 118.700 0.014 0.000 2.402 635 N HA 0.506 5.246 4.740 -0.000 0.000 0.259 635 N C 1.607 177.130 175.510 0.021 0.000 1.167 635 N CA 0.760 53.822 53.050 0.019 0.000 0.949 635 N CB 0.889 39.391 38.487 0.024 0.000 1.212 635 N HN 0.476 nan 8.380 nan 0.000 0.493 636 A N 4.636 127.468 122.820 0.020 0.000 1.883 636 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 636 A C 2.302 179.902 177.584 0.026 0.000 1.186 636 A CA 2.478 54.528 52.037 0.021 0.000 0.624 636 A CB -0.844 18.167 19.000 0.018 0.000 0.822 636 A HN 0.707 nan 8.150 nan 0.000 0.444 637 K N -0.589 119.827 120.400 0.027 0.000 2.063 637 K HA 0.108 4.428 4.320 -0.000 0.000 0.208 637 K C 2.402 179.024 176.600 0.036 0.000 1.048 637 K CA 2.130 58.436 56.287 0.031 0.000 0.928 637 K CB -1.443 31.075 32.500 0.030 0.000 0.713 637 K HN 0.950 nan 8.250 nan 0.000 0.442 638 A N 0.927 123.767 122.820 0.034 0.000 1.858 638 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 638 A C 2.449 180.058 177.584 0.042 0.000 1.190 638 A CA 1.885 53.944 52.037 0.036 0.000 0.617 638 A CB -0.485 18.533 19.000 0.030 0.000 0.827 638 A HN 0.693 nan 8.150 nan 0.000 0.443 639 Q N -0.471 119.351 119.800 0.038 0.000 2.077 639 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 639 Q C 2.484 178.515 176.000 0.052 0.000 0.989 639 Q CA 2.018 57.846 55.803 0.042 0.000 0.853 639 Q CB -0.323 28.433 28.738 0.029 0.000 0.907 639 Q HN 0.718 nan 8.270 nan 0.000 0.418 640 S N 0.355 116.084 115.700 0.047 0.000 2.353 640 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 640 S C 1.915 176.557 174.600 0.071 0.000 1.035 640 S CA 1.178 59.410 58.200 0.053 0.000 1.025 640 S CB -0.323 62.904 63.200 0.045 0.000 0.902 640 S HN 0.347 nan 8.310 nan 0.000 0.440 641 I N 1.191 121.804 120.570 0.072 0.000 2.118 641 I HA -0.230 3.940 4.170 -0.000 0.000 0.241 641 I C 2.429 178.616 176.117 0.117 0.000 1.070 641 I CA 1.580 62.934 61.300 0.090 0.000 1.327 641 I CB -0.435 37.609 38.000 0.073 0.000 1.034 641 I HN 0.338 nan 8.210 nan 0.000 0.405 642 L N 0.011 121.299 121.223 0.108 0.000 2.079 642 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 642 L C 2.760 179.739 176.870 0.180 0.000 1.081 642 L CA 1.265 56.197 54.840 0.152 0.000 0.752 642 L CB -0.539 41.604 42.059 0.140 0.000 0.896 642 L HN 0.226 nan 8.230 nan 0.000 0.433 643 R N -0.491 120.082 120.500 0.122 0.000 2.073 643 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 643 R C 2.233 178.588 176.300 0.091 0.000 1.134 643 R CA 2.062 58.220 56.100 0.097 0.000 0.952 643 R CB -0.244 30.094 30.300 0.064 0.000 0.850 643 R HN 0.244 nan 8.270 nan 0.000 0.433 644 T N 0.455 115.065 114.554 0.092 0.000 2.777 644 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 644 T C 1.748 176.481 174.700 0.054 0.000 1.040 644 T CA 1.244 63.383 62.100 0.064 0.000 1.141 644 T CB -0.237 68.703 68.868 0.121 0.000 0.868 644 T HN 0.451 nan 8.240 nan 0.000 0.444 645 A N 1.386 124.309 122.820 0.173 0.000 1.877 645 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 645 A C 2.623 180.301 177.584 0.155 0.000 1.186 645 A CA 1.875 54.047 52.037 0.226 0.000 0.620 645 A CB -1.334 17.873 19.000 0.345 0.000 0.822 645 A HN 0.509 nan 8.150 nan 0.000 0.443 646 G N -1.441 107.522 108.800 0.272 0.000 2.408 646 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.217 646 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.217 646 G C 1.550 176.460 174.900 0.017 0.000 1.150 646 G CA 1.586 46.817 45.100 0.217 0.000 0.776 646 G HN 0.429 nan 8.290 nan 0.000 0.542 647 T N 1.634 116.183 114.554 -0.009 0.000 2.708 647 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 647 T C 2.845 177.449 174.700 -0.161 0.000 1.037 647 T CA 1.510 63.567 62.100 -0.072 0.000 1.146 647 T CB -0.388 68.441 68.868 -0.066 0.000 0.865 647 T HN 0.359 nan 8.240 nan 0.000 0.435 648 A N 1.462 124.121 122.820 -0.269 0.000 1.865 648 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 648 A C 2.262 179.698 177.584 -0.246 0.000 1.191 648 A CA 1.588 53.378 52.037 -0.412 0.000 0.623 648 A CB -1.025 17.464 19.000 -0.853 0.000 0.826 648 A HN 0.401 nan 8.150 nan 0.000 0.444 649 L N 0.182 121.271 121.223 -0.222 0.000 1.990 649 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 649 L C 2.473 179.237 176.870 -0.177 0.000 1.072 649 L CA 2.588 57.288 54.840 -0.233 0.000 0.755 649 L CB -1.196 40.608 42.059 -0.425 0.000 0.889 649 L HN 0.345 nan 8.230 nan 0.000 0.432 650 G N -0.428 108.284 108.800 -0.147 0.000 2.476 650 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 650 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 650 G C 1.608 176.437 174.900 -0.117 0.000 1.164 650 G CA 1.295 46.331 45.100 -0.107 0.000 0.768 650 G HN 0.464 nan 8.290 nan 0.000 0.560 651 L N 0.854 121.999 121.223 -0.129 0.000 2.201 651 L HA 0.045 4.385 4.340 -0.000 0.000 0.212 651 L C 3.138 179.931 176.870 -0.129 0.000 1.105 651 L CA 0.664 55.425 54.840 -0.131 0.000 0.775 651 L CB -0.605 41.378 42.059 -0.127 0.000 0.913 651 L HN 0.337 nan 8.230 nan 0.000 0.440 652 G N -0.078 108.648 108.800 -0.124 0.000 2.433 652 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 652 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 652 G C 1.595 176.433 174.900 -0.104 0.000 1.186 652 G CA 0.932 45.970 45.100 -0.104 0.000 0.779 652 G HN 0.158 nan 8.290 nan 0.000 0.543 653 V N 0.519 120.369 119.914 -0.107 0.000 2.287 653 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 653 V C 3.083 179.107 176.094 -0.118 0.000 1.053 653 V CA 1.595 63.840 62.300 -0.092 0.000 1.027 653 V CB -0.487 31.290 31.823 -0.077 0.000 0.646 653 V HN 0.244 nan 8.190 nan 0.000 0.447 654 V N 0.548 120.364 119.914 -0.163 0.000 2.282 654 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 654 V C 2.358 178.240 176.094 -0.354 0.000 1.057 654 V CA 2.298 64.426 62.300 -0.286 0.000 1.032 654 V CB -0.897 30.739 31.823 -0.311 0.000 0.645 654 V HN 0.597 nan 8.190 nan 0.000 0.447 655 N N 0.097 118.665 118.700 -0.221 0.000 2.061 655 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 655 N C 1.790 177.257 175.510 -0.071 0.000 1.030 655 N CA 1.977 54.948 53.050 -0.131 0.000 0.856 655 N CB -0.317 38.124 38.487 -0.077 0.000 1.023 655 N HN 0.465 nan 8.380 nan 0.000 0.424 656 I N 1.413 121.941 120.570 -0.070 0.000 2.163 656 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 656 I C 2.257 178.367 176.117 -0.011 0.000 1.085 656 I CA 0.926 62.203 61.300 -0.038 0.000 1.347 656 I CB -0.353 37.623 38.000 -0.041 0.000 1.044 656 I HN 0.068 nan 8.210 nan 0.000 0.408 657 L N -0.201 121.008 121.223 -0.023 0.000 2.042 657 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 657 L C 2.466 179.427 176.870 0.152 0.000 1.076 657 L CA 1.728 56.594 54.840 0.043 0.000 0.749 657 L CB -1.034 41.042 42.059 0.028 0.000 0.893 657 L HN 0.390 nan 8.230 nan 0.000 0.432 658 H N -1.508 117.552 119.070 -0.017 0.000 2.546 658 H HA -0.049 4.507 4.556 -0.000 0.000 0.277 658 H C 1.936 177.252 175.328 -0.021 0.000 1.004 658 H CA 0.843 56.881 56.048 -0.017 0.000 1.231 658 H CB 0.353 30.104 29.762 -0.017 0.000 1.382 658 H HN 0.337 nan 8.280 nan 0.000 0.580 659 T N -0.027 114.583 114.554 0.094 0.000 2.988 659 T HA 0.010 4.360 4.350 -0.000 0.000 0.240 659 T C 1.871 176.571 174.700 -0.000 0.000 1.014 659 T CA 0.520 62.637 62.100 0.028 0.000 1.155 659 T CB 0.274 69.144 68.868 0.003 0.000 0.872 659 T HN 0.151 nan 8.240 nan 0.000 0.440 660 M N 0.917 120.518 119.600 0.003 0.000 2.567 660 M HA 0.317 4.797 4.480 -0.000 0.000 0.261 660 M C 0.591 176.907 176.300 0.027 0.000 1.180 660 M CA 0.362 55.656 55.300 -0.009 0.000 1.143 660 M CB -1.132 31.459 32.600 -0.015 0.000 1.319 660 M HN 0.270 nan 8.290 nan 0.000 0.490 661 N N 1.646 120.372 118.700 0.042 0.000 2.696 661 N HA -0.092 4.648 4.740 -0.000 0.000 0.256 661 N C -2.633 172.911 175.510 0.056 0.000 1.031 661 N CA 0.158 53.239 53.050 0.051 0.000 0.730 661 N CB -0.685 37.827 38.487 0.040 0.000 0.894 661 N HN 0.193 nan 8.380 nan 0.000 0.544 662 P HA 0.176 nan 4.420 nan 0.000 0.276 662 P C 0.514 177.856 177.300 0.071 0.000 1.244 662 P CA -0.183 62.962 63.100 0.075 0.000 0.801 662 P CB 1.145 32.891 31.700 0.077 0.000 1.006 663 S N 1.032 116.781 115.700 0.081 0.000 2.446 663 S HA 0.073 4.543 4.470 -0.000 0.000 0.225 663 S C 0.584 175.218 174.600 0.057 0.000 1.016 663 S CA 0.287 58.521 58.200 0.057 0.000 0.943 663 S CB -0.442 62.785 63.200 0.044 0.000 0.786 663 S HN 0.405 nan 8.310 nan 0.000 0.508 664 L N 0.972 122.254 121.223 0.097 0.000 2.434 664 L HA 0.724 5.064 4.340 -0.000 0.000 0.260 664 L C -1.700 175.250 176.870 0.133 0.000 0.983 664 L CA -0.807 54.085 54.840 0.086 0.000 0.820 664 L CB 2.319 44.402 42.059 0.039 0.000 1.361 664 L HN 0.005 nan 8.230 nan 0.000 0.410 665 V N 5.466 125.434 119.914 0.091 0.000 2.483 665 V HA 0.503 4.623 4.120 -0.000 0.000 0.297 665 V C -0.263 175.885 176.094 0.089 0.000 1.027 665 V CA -0.372 61.986 62.300 0.096 0.000 0.855 665 V CB 1.646 33.498 31.823 0.049 0.000 0.995 665 V HN 0.579 nan 8.190 nan 0.000 0.424 666 I N 5.963 126.609 120.570 0.126 0.000 2.337 666 I HA 0.354 4.524 4.170 -0.000 0.000 0.285 666 I C -0.228 175.940 176.117 0.086 0.000 1.041 666 I CA -0.318 61.043 61.300 0.103 0.000 1.199 666 I CB 1.045 39.126 38.000 0.136 0.000 1.370 666 I HN 0.362 nan 8.210 nan 0.000 0.470 667 L N 5.285 126.549 121.223 0.068 0.000 2.367 667 L HA 0.320 4.660 4.340 -0.000 0.000 0.275 667 L C 0.441 177.357 176.870 0.076 0.000 1.129 667 L CA 0.237 55.119 54.840 0.070 0.000 0.839 667 L CB 1.019 43.127 42.059 0.081 0.000 1.133 667 L HN 0.558 nan 8.230 nan 0.000 0.453 668 S N 1.706 117.452 115.700 0.076 0.000 2.547 668 S HA 0.893 5.363 4.470 -0.000 0.000 0.281 668 S C -0.372 174.272 174.600 0.074 0.000 1.118 668 S CA 0.238 58.481 58.200 0.073 0.000 0.947 668 S CB 1.744 64.987 63.200 0.072 0.000 1.053 668 S HN 1.073 nan 8.310 nan 0.000 0.482 669 G N 1.351 110.192 108.800 0.069 0.000 2.371 669 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.663 669 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.663 669 G C 0.519 175.460 174.900 0.069 0.000 1.311 669 G CA -0.003 45.137 45.100 0.067 0.000 0.985 669 G HN 1.741 nan 8.290 nan 0.000 0.566 670 V N -1.552 118.398 119.914 0.059 0.000 2.568 670 V HA 0.015 4.135 4.120 -0.000 0.000 0.253 670 V C 2.407 178.532 176.094 0.052 0.000 1.072 670 V CA 2.470 64.798 62.300 0.045 0.000 1.084 670 V CB -0.692 31.150 31.823 0.031 0.000 0.676 670 V HN 0.648 nan 8.190 nan 0.000 0.469 671 L N -0.074 121.204 121.223 0.090 0.000 2.607 671 L HA 0.390 4.730 4.340 -0.000 0.000 0.228 671 L C 2.694 179.689 176.870 0.208 0.000 1.123 671 L CA 0.544 55.450 54.840 0.109 0.000 0.890 671 L CB -0.425 41.742 42.059 0.179 0.000 1.103 671 L HN 0.338 nan 8.230 nan 0.000 0.468 672 A N 0.521 123.448 122.820 0.179 0.000 1.865 672 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 672 A C 2.667 180.339 177.584 0.145 0.000 1.191 672 A CA 2.353 54.496 52.037 0.176 0.000 0.623 672 A CB -0.956 18.113 19.000 0.115 0.000 0.826 672 A HN 0.456 nan 8.150 nan 0.000 0.444 673 S N -0.829 114.930 115.700 0.098 0.000 2.380 673 S HA -0.322 4.148 4.470 -0.000 0.000 0.229 673 S C 2.047 176.683 174.600 0.061 0.000 1.043 673 S CA 2.005 60.246 58.200 0.068 0.000 1.038 673 S CB -0.836 62.393 63.200 0.048 0.000 0.872 673 S HN 0.825 nan 8.310 nan 0.000 0.456 674 H N -1.069 117.976 119.070 -0.042 0.000 2.326 674 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 674 H C 1.499 176.783 175.328 -0.074 0.000 1.081 674 H CA 1.749 57.719 56.048 -0.130 0.000 1.334 674 H CB -0.226 29.351 29.762 -0.309 0.000 1.385 674 H HN 0.566 nan 8.280 nan 0.000 0.504 675 Y N 0.378 120.690 120.300 0.021 0.000 2.519 675 Y HA 0.000 4.550 4.550 0.000 0.000 0.287 675 Y C 2.675 178.558 175.900 -0.028 0.000 1.128 675 Y CA 0.294 58.385 58.100 -0.014 0.000 1.282 675 Y CB -0.301 38.230 38.460 0.117 0.000 1.027 675 Y HN 0.215 nan 8.280 nan 0.000 0.551 676 I N -0.636 120.014 120.570 0.134 0.000 2.226 676 I HA -0.374 3.796 4.170 -0.000 0.000 0.245 676 I C 2.549 178.705 176.117 0.066 0.000 1.100 676 I CA 1.669 63.022 61.300 0.088 0.000 1.374 676 I CB -0.095 37.944 38.000 0.065 0.000 1.057 676 I HN 0.248 nan 8.210 nan 0.000 0.413 677 H N 0.410 119.462 119.070 -0.030 0.000 2.321 677 H HA -0.199 4.357 4.556 -0.000 0.000 0.300 677 H C 2.176 177.489 175.328 -0.026 0.000 1.087 677 H CA 2.431 58.457 56.048 -0.036 0.000 1.319 677 H CB -0.041 29.684 29.762 -0.062 0.000 1.379 677 H HN 0.452 nan 8.280 nan 0.000 0.501 678 I N -0.412 120.255 120.570 0.163 0.000 2.500 678 I HA -0.181 3.989 4.170 -0.000 0.000 0.252 678 I C 1.675 177.820 176.117 0.047 0.000 1.142 678 I CA 0.581 61.952 61.300 0.118 0.000 1.451 678 I CB 0.016 38.081 38.000 0.108 0.000 1.093 678 I HN 0.199 nan 8.210 nan 0.000 0.430 679 V N 1.490 121.429 119.914 0.041 0.000 2.295 679 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 679 V C 2.416 178.493 176.094 -0.029 0.000 1.049 679 V CA 1.971 64.269 62.300 -0.003 0.000 1.024 679 V CB -0.734 31.089 31.823 -0.000 0.000 0.648 679 V HN 0.400 nan 8.190 nan 0.000 0.447 680 K N -0.239 120.134 120.400 -0.045 0.000 2.063 680 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 680 K C 1.912 178.467 176.600 -0.075 0.000 1.048 680 K CA 1.880 58.123 56.287 -0.074 0.000 0.928 680 K CB -0.385 32.041 32.500 -0.123 0.000 0.713 680 K HN 0.452 nan 8.250 nan 0.000 0.442 681 D N 0.495 120.848 120.400 -0.079 0.000 2.104 681 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 681 D C 1.941 178.225 176.300 -0.026 0.000 0.994 681 D CA 0.950 54.922 54.000 -0.046 0.000 0.830 681 D CB -0.341 40.459 40.800 -0.001 0.000 0.959 681 D HN -0.073 nan 8.370 nan 0.000 0.452 682 V N 0.948 120.847 119.914 -0.024 0.000 2.407 682 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 682 V C 2.427 178.497 176.094 -0.040 0.000 1.055 682 V CA 1.093 63.373 62.300 -0.032 0.000 1.049 682 V CB -0.365 31.432 31.823 -0.044 0.000 0.662 682 V HN 0.213 nan 8.190 nan 0.000 0.455 683 I N 0.145 120.689 120.570 -0.043 0.000 2.252 683 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 683 I C 3.073 179.178 176.117 -0.021 0.000 1.102 683 I CA 1.750 63.027 61.300 -0.038 0.000 1.385 683 I CB -0.577 37.402 38.000 -0.035 0.000 1.064 683 I HN 0.318 nan 8.210 nan 0.000 0.414 684 R N 0.730 121.215 120.500 -0.025 0.000 2.081 684 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 684 R C 2.249 178.545 176.300 -0.008 0.000 1.131 684 R CA 2.060 58.150 56.100 -0.017 0.000 0.960 684 R CB -1.921 28.363 30.300 -0.027 0.000 0.856 684 R HN 0.537 nan 8.270 nan 0.000 0.436 685 Q N 0.262 120.055 119.800 -0.010 0.000 2.016 685 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 685 Q C 2.157 178.158 176.000 0.002 0.000 0.978 685 Q CA 1.881 57.681 55.803 -0.004 0.000 0.833 685 Q CB -0.263 28.471 28.738 -0.006 0.000 0.895 685 Q HN 0.856 nan 8.270 nan 0.000 0.427 686 Q N -1.580 118.218 119.800 -0.003 0.000 2.280 686 Q HA 0.505 4.845 4.340 -0.000 0.000 0.244 686 Q C 0.771 176.793 176.000 0.037 0.000 0.847 686 Q CA 0.174 55.981 55.803 0.007 0.000 0.945 686 Q CB 0.985 29.714 28.738 -0.016 0.000 1.115 686 Q HN 0.626 nan 8.270 nan 0.000 0.513 687 A N 1.116 123.955 122.820 0.033 0.000 2.346 687 A HA 0.340 4.660 4.320 -0.000 0.000 0.252 687 A C -0.042 177.659 177.584 0.196 0.000 1.089 687 A CA -0.330 51.783 52.037 0.128 0.000 0.797 687 A CB 0.195 19.230 19.000 0.059 0.000 1.047 687 A HN 0.274 nan 8.150 nan 0.000 0.494 688 L N 0.815 122.229 121.223 0.318 0.000 2.439 688 L HA 0.283 4.623 4.340 -0.000 0.000 0.269 688 L C 2.076 178.975 176.870 0.049 0.000 1.179 688 L CA 0.334 55.218 54.840 0.073 0.000 0.828 688 L CB 0.559 42.549 42.059 -0.116 0.000 1.106 688 L HN 1.043 nan 8.230 nan 0.000 0.467 689 S N 2.137 117.847 115.700 0.016 0.000 2.380 689 S HA -0.278 4.192 4.470 -0.000 0.000 0.229 689 S C 2.103 176.707 174.600 0.006 0.000 1.043 689 S CA 2.260 60.466 58.200 0.009 0.000 1.038 689 S CB -0.814 62.386 63.200 -0.000 0.000 0.872 689 S HN 0.930 nan 8.310 nan 0.000 0.456 690 S N -0.457 115.239 115.700 -0.008 0.000 2.462 690 S HA 0.208 4.678 4.470 -0.000 0.000 0.243 690 S C 1.596 176.201 174.600 0.007 0.000 1.003 690 S CA 1.707 59.901 58.200 -0.011 0.000 0.970 690 S CB -0.287 62.892 63.200 -0.035 0.000 0.762 690 S HN 0.885 nan 8.310 nan 0.000 0.510 691 V N 0.749 120.680 119.914 0.029 0.000 3.078 691 V HA 0.181 4.301 4.120 -0.000 0.000 0.344 691 V C 0.687 176.807 176.094 0.043 0.000 1.409 691 V CA -0.123 62.206 62.300 0.048 0.000 1.146 691 V CB 0.418 32.296 31.823 0.093 0.000 1.126 691 V HN 0.494 nan 8.190 nan 0.000 0.513 692 Q N -0.488 119.329 119.800 0.029 0.000 2.432 692 Q HA -0.012 4.328 4.340 -0.000 0.000 0.205 692 Q C 1.091 177.096 176.000 0.009 0.000 0.945 692 Q CA 0.728 56.542 55.803 0.018 0.000 0.924 692 Q CB 0.135 28.880 28.738 0.012 0.000 1.016 692 Q HN 0.586 nan 8.270 nan 0.000 0.503 693 D N 0.537 120.943 120.400 0.011 0.000 2.371 693 D HA -0.039 4.601 4.640 -0.000 0.000 0.221 693 D C 0.591 176.897 176.300 0.009 0.000 0.986 693 D CA 0.087 54.091 54.000 0.007 0.000 0.899 693 D CB 0.219 41.023 40.800 0.006 0.000 0.902 693 D HN -0.018 nan 8.370 nan 0.000 0.530 694 V N 1.309 121.232 119.914 0.015 0.000 2.901 694 V HA -0.068 4.052 4.120 -0.000 0.000 0.307 694 V C -0.115 175.985 176.094 0.009 0.000 1.084 694 V CA 0.398 62.709 62.300 0.018 0.000 1.184 694 V CB 0.901 32.738 31.823 0.024 0.000 0.941 694 V HN -0.005 nan 8.190 nan 0.000 0.493 695 D N 4.252 124.658 120.400 0.011 0.000 2.362 695 D HA 0.469 5.109 4.640 -0.000 0.000 0.247 695 D C -0.798 175.507 176.300 0.009 0.000 1.050 695 D CA -0.100 53.901 54.000 0.003 0.000 0.839 695 D CB 2.096 42.894 40.800 -0.003 0.000 1.283 695 D HN 0.388 nan 8.370 nan 0.000 0.477 696 V N 2.098 122.014 119.914 0.003 0.000 2.459 696 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 696 V C 0.366 176.466 176.094 0.011 0.000 1.029 696 V CA -0.699 61.608 62.300 0.011 0.000 0.874 696 V CB 1.609 33.434 31.823 0.003 0.000 0.985 696 V HN 0.443 nan 8.190 nan 0.000 0.438 697 V N 2.919 122.845 119.914 0.021 0.000 3.102 697 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 697 V C -0.591 175.524 176.094 0.034 0.000 1.135 697 V CA -0.855 61.457 62.300 0.020 0.000 1.022 697 V CB 2.125 33.953 31.823 0.009 0.000 1.056 697 V HN 0.437 nan 8.190 nan 0.000 0.436 698 V N 2.052 121.987 119.914 0.034 0.000 2.481 698 V HA 0.503 4.623 4.120 -0.000 0.000 0.286 698 V C 0.812 176.930 176.094 0.039 0.000 1.042 698 V CA 0.237 62.564 62.300 0.045 0.000 0.928 698 V CB 1.529 33.379 31.823 0.045 0.000 0.986 698 V HN 1.186 nan 8.190 nan 0.000 0.462 699 S N 2.205 117.934 115.700 0.048 0.000 2.572 699 S HA 0.063 4.533 4.470 -0.000 0.000 0.279 699 S C 0.634 175.256 174.600 0.036 0.000 1.341 699 S CA -0.290 57.937 58.200 0.045 0.000 1.043 699 S CB 0.535 63.770 63.200 0.058 0.000 0.887 699 S HN 0.784 nan 8.310 nan 0.000 0.516 700 D N 2.153 122.571 120.400 0.031 0.000 2.367 700 D HA 0.215 4.855 4.640 -0.000 0.000 0.207 700 D C 0.123 176.438 176.300 0.024 0.000 1.034 700 D CA 0.241 54.255 54.000 0.023 0.000 0.861 700 D CB 0.014 40.825 40.800 0.018 0.000 0.943 700 D HN 0.471 nan 8.370 nan 0.000 0.515 701 L N 1.454 122.698 121.223 0.034 0.000 2.410 701 L HA 0.146 4.486 4.340 -0.000 0.000 0.273 701 L C 0.162 177.045 176.870 0.021 0.000 1.152 701 L CA -0.314 54.545 54.840 0.032 0.000 0.855 701 L CB 1.208 43.302 42.059 0.058 0.000 1.129 701 L HN -0.304 nan 8.230 nan 0.000 0.463 702 V N 2.724 122.639 119.914 0.003 0.000 2.509 702 V HA 0.119 4.239 4.120 -0.000 0.000 0.284 702 V C 0.098 176.189 176.094 -0.005 0.000 1.047 702 V CA -0.343 61.956 62.300 -0.002 0.000 0.952 702 V CB 1.279 33.093 31.823 -0.014 0.000 0.988 702 V HN 0.848 nan 8.190 nan 0.000 0.469 703 D N 3.312 123.715 120.400 0.006 0.000 2.708 703 D HA -0.143 4.497 4.640 -0.000 0.000 0.236 703 D C -1.405 174.907 176.300 0.021 0.000 1.146 703 D CA 0.803 54.809 54.000 0.010 0.000 0.662 703 D CB -0.643 40.154 40.800 -0.005 0.000 1.059 703 D HN 0.521 nan 8.370 nan 0.000 0.428 704 P HA -0.223 nan 4.420 nan 0.000 0.216 704 P C 1.472 178.814 177.300 0.069 0.000 1.150 704 P CA 2.052 65.190 63.100 0.063 0.000 0.843 704 P CB 0.128 31.870 31.700 0.070 0.000 0.787 705 A N 0.161 123.014 122.820 0.056 0.000 1.865 705 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 705 A C 2.451 180.071 177.584 0.060 0.000 1.191 705 A CA 1.682 53.753 52.037 0.056 0.000 0.623 705 A CB -1.616 17.411 19.000 0.046 0.000 0.826 705 A HN 0.135 nan 8.150 nan 0.000 0.444 706 L N -0.701 120.551 121.223 0.049 0.000 2.056 706 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 706 L C 2.628 179.532 176.870 0.057 0.000 1.078 706 L CA 1.039 55.907 54.840 0.047 0.000 0.749 706 L CB -0.568 41.509 42.059 0.030 0.000 0.901 706 L HN 0.382 nan 8.230 nan 0.000 0.433 707 L N -0.479 120.774 121.223 0.051 0.000 2.012 707 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 707 L C 2.689 179.683 176.870 0.206 0.000 1.073 707 L CA 1.524 56.421 54.840 0.095 0.000 0.748 707 L CB -1.262 40.840 42.059 0.072 0.000 0.891 707 L HN 0.341 nan 8.230 nan 0.000 0.431 708 G N -0.439 108.453 108.800 0.153 0.000 2.433 708 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 708 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 708 G C 1.787 176.746 174.900 0.098 0.000 1.186 708 G CA 0.897 46.072 45.100 0.125 0.000 0.779 708 G HN 0.470 nan 8.290 nan 0.000 0.543 709 A N 1.393 124.268 122.820 0.091 0.000 1.873 709 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 709 A C 2.873 180.509 177.584 0.086 0.000 1.193 709 A CA 2.877 54.968 52.037 0.089 0.000 0.629 709 A CB -1.093 17.957 19.000 0.085 0.000 0.826 709 A HN 0.991 nan 8.150 nan 0.000 0.447 710 A N 0.209 123.088 122.820 0.098 0.000 1.908 710 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 710 A C 2.507 180.138 177.584 0.079 0.000 1.181 710 A CA 2.705 54.802 52.037 0.101 0.000 0.627 710 A CB -1.163 17.910 19.000 0.121 0.000 0.818 710 A HN 1.223 nan 8.150 nan 0.000 0.445 711 S N -0.452 115.314 115.700 0.111 0.000 2.442 711 S HA -0.180 4.290 4.470 -0.000 0.000 0.236 711 S C 1.931 176.456 174.600 -0.125 0.000 1.007 711 S CA 1.684 59.892 58.200 0.013 0.000 0.965 711 S CB -0.650 62.551 63.200 0.002 0.000 0.773 711 S HN 0.552 nan 8.310 nan 0.000 0.504 712 M N 0.882 120.392 119.600 -0.149 0.000 2.098 712 M HA -0.025 4.455 4.480 -0.000 0.000 0.262 712 M C 2.306 178.164 176.300 -0.736 0.000 1.072 712 M CA 1.372 56.459 55.300 -0.354 0.000 1.133 712 M CB -0.757 31.707 32.600 -0.226 0.000 1.344 712 M HN 0.229 nan 8.290 nan 0.000 0.414 713 V N 1.161 120.723 119.914 -0.586 0.000 2.261 713 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 713 V C 2.394 178.236 176.094 -0.421 0.000 1.047 713 V CA 1.795 63.689 62.300 -0.678 0.000 1.015 713 V CB -0.839 30.932 31.823 -0.087 0.000 0.642 713 V HN 0.445 nan 8.190 nan 0.000 0.446 714 L N -0.200 120.902 121.223 -0.202 0.000 2.013 714 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 714 L C 2.474 179.246 176.870 -0.164 0.000 1.073 714 L CA 1.838 56.610 54.840 -0.113 0.000 0.753 714 L CB -0.844 41.204 42.059 -0.017 0.000 0.890 714 L HN 0.373 nan 8.230 nan 0.000 0.432 715 D N -0.728 119.539 120.400 -0.221 0.000 2.088 715 D HA -0.250 4.390 4.640 -0.000 0.000 0.191 715 D C 2.364 178.543 176.300 -0.202 0.000 0.992 715 D CA 2.149 56.027 54.000 -0.203 0.000 0.831 715 D CB -0.711 39.968 40.800 -0.202 0.000 0.973 715 D HN 0.417 nan 8.370 nan 0.000 0.447 716 Y N 1.479 121.591 120.300 -0.314 0.000 2.030 716 Y HA -0.195 4.355 4.550 -0.000 0.000 0.274 716 Y C 2.212 178.054 175.900 -0.097 0.000 1.153 716 Y CA 1.949 59.922 58.100 -0.213 0.000 1.115 716 Y CB -1.681 36.588 38.460 -0.319 0.000 0.969 716 Y HN 0.242 nan 8.280 nan 0.000 0.488 717 T N 0.000 114.487 114.554 -0.112 0.000 3.816 717 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 717 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 717 T CB 0.000 68.901 68.868 0.055 0.000 0.612 717 T HN 0.000 nan 8.240 nan 0.000 0.658