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 1x9z_1_B DATA FIRST_RESID 432 DATA SEQUENCE SQSFGRVLTI VHSDCALLER DGNISLLSLP VAERWLRQAQ LTPGEAPVCA DATA SEQUENCE QPLLIPLRLK VSAEEKSALE KAQSALAELG IDFQSDAQHV TIRAVPLPLR DATA SEQUENCE QQNLQILIPE LIGYLAKQSV FEPGNIAQWI ARNLXSEHAQ WSXAQAITLL DATA SEQUENCE ADVERLCPQL VKTPPGGLLQ SVDLHPAIKA LK 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 432 S HA 0.000 nan 4.470 nan 0.000 0.327 432 S C 0.000 174.561 174.600 -0.065 0.000 1.055 432 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 432 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 433 Q N 1.259 121.003 119.800 -0.094 0.000 2.340 433 Q HA 0.780 5.120 4.340 -0.000 0.000 0.276 433 Q C -1.330 174.558 176.000 -0.186 0.000 1.048 433 Q CA -0.382 55.344 55.803 -0.128 0.000 0.832 433 Q CB 2.040 30.690 28.738 -0.147 0.000 1.373 433 Q HN 0.909 nan 8.270 nan 0.000 0.409 434 S N 1.299 116.884 115.700 -0.190 0.000 2.661 434 S HA 0.582 5.052 4.470 -0.000 0.000 0.285 434 S C -0.236 174.216 174.600 -0.247 0.000 1.138 434 S CA -0.625 57.436 58.200 -0.231 0.000 0.855 434 S CB 0.427 63.583 63.200 -0.073 0.000 1.136 434 S HN 0.479 nan 8.310 nan 0.000 0.484 435 F N 1.580 121.510 119.950 -0.034 0.000 2.604 435 F HA 0.434 4.961 4.527 -0.000 0.000 0.298 435 F C 1.871 177.651 175.800 -0.033 0.000 1.131 435 F CA 1.223 59.199 58.000 -0.040 0.000 1.457 435 F CB -0.473 38.499 39.000 -0.045 0.000 1.095 435 F HN 1.204 nan 8.300 nan 0.000 0.574 436 G N -0.005 108.867 108.800 0.119 0.000 2.306 436 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.262 436 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.262 436 G C -1.057 173.878 174.900 0.059 0.000 1.263 436 G CA -0.973 44.167 45.100 0.066 0.000 1.088 436 G HN 0.210 nan 8.290 nan 0.000 0.489 437 R N -0.298 120.223 120.500 0.036 0.000 2.312 437 R HA 0.602 4.942 4.340 -0.000 0.000 0.311 437 R C -0.083 176.230 176.300 0.022 0.000 1.004 437 R CA -0.593 55.523 56.100 0.027 0.000 0.902 437 R CB 1.287 31.596 30.300 0.015 0.000 1.073 437 R HN 0.507 nan 8.270 nan 0.000 0.457 438 V N 7.187 127.114 119.914 0.022 0.000 2.470 438 V HA 0.033 4.153 4.120 -0.000 0.000 0.276 438 V C 1.249 177.346 176.094 0.005 0.000 1.040 438 V CA 0.134 62.439 62.300 0.009 0.000 1.008 438 V CB 1.100 32.931 31.823 0.013 0.000 0.990 438 V HN 0.847 nan 8.190 nan 0.000 0.477 439 L N 3.293 124.514 121.223 -0.004 0.000 2.286 439 L HA 0.278 4.618 4.340 -0.000 0.000 0.203 439 L C 1.021 177.889 176.870 -0.003 0.000 1.068 439 L CA 0.887 55.725 54.840 -0.004 0.000 0.811 439 L CB 0.315 42.367 42.059 -0.011 0.000 0.989 439 L HN 0.778 nan 8.230 nan 0.000 0.467 440 T N -1.232 113.318 114.554 -0.007 0.000 2.770 440 T HA 0.356 4.706 4.350 -0.000 0.000 0.323 440 T C -1.743 172.955 174.700 -0.004 0.000 1.683 440 T CA -0.634 61.465 62.100 -0.001 0.000 1.024 440 T CB 1.111 69.977 68.868 -0.003 0.000 1.557 440 T HN -0.218 nan 8.240 nan 0.000 0.494 441 I N 3.068 123.646 120.570 0.013 0.000 2.396 441 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 441 I C 0.048 176.177 176.117 0.020 0.000 0.999 441 I CA -0.572 60.741 61.300 0.021 0.000 1.310 441 I CB 1.248 39.286 38.000 0.064 0.000 1.404 441 I HN 0.392 nan 8.210 nan 0.000 0.496 442 V N 5.832 125.749 119.914 0.006 0.000 2.540 442 V HA 0.369 4.489 4.120 -0.000 0.000 0.302 442 V C 0.229 176.382 176.094 0.099 0.000 1.035 442 V CA -0.635 61.665 62.300 0.000 0.000 0.873 442 V CB 1.169 32.931 31.823 -0.103 0.000 0.992 442 V HN 0.859 nan 8.190 nan 0.000 0.428 443 H N 3.828 122.902 119.070 0.007 0.000 2.770 443 H HA -0.258 4.298 4.556 -0.000 0.000 0.309 443 H C 1.596 176.946 175.328 0.038 0.000 1.206 443 H CA 0.329 56.385 56.048 0.015 0.000 1.147 443 H CB -0.654 29.109 29.762 0.001 0.000 1.422 443 H HN 1.266 nan 8.280 nan 0.000 0.420 444 S N -0.956 114.840 115.700 0.160 0.000 2.370 444 S HA -0.348 4.122 4.470 -0.000 0.000 0.233 444 S C 0.919 175.670 174.600 0.251 0.000 1.258 444 S CA 2.401 60.700 58.200 0.166 0.000 1.695 444 S CB -0.902 62.372 63.200 0.124 0.000 2.249 444 S HN 0.786 nan 8.310 nan 0.000 0.639 445 D N -0.168 120.332 120.400 0.166 0.000 2.562 445 D HA 0.457 5.097 4.640 -0.000 0.000 0.246 445 D C 0.064 176.246 176.300 -0.197 0.000 1.347 445 D CA 0.147 54.168 54.000 0.036 0.000 0.800 445 D CB -0.363 40.513 40.800 0.127 0.000 1.111 445 D HN 0.576 nan 8.370 nan 0.000 0.508 446 C N 0.605 119.846 119.300 -0.098 0.000 2.667 446 C HA 0.968 5.428 4.460 -0.000 0.000 0.323 446 C C -0.058 174.852 174.990 -0.135 0.000 1.214 446 C CA -0.723 58.206 59.018 -0.148 0.000 1.721 446 C CB 1.360 29.042 27.740 -0.097 0.000 2.275 446 C HN 0.474 nan 8.230 nan 0.000 0.491 447 A N 1.578 124.303 122.820 -0.158 0.000 2.330 447 A HA 0.703 5.023 4.320 -0.000 0.000 0.313 447 A C -1.064 176.461 177.584 -0.097 0.000 1.124 447 A CA -0.344 51.622 52.037 -0.118 0.000 0.774 447 A CB 0.675 19.591 19.000 -0.141 0.000 1.198 447 A HN 0.853 nan 8.150 nan 0.000 0.465 448 L N 3.344 124.527 121.223 -0.067 0.000 2.313 448 L HA 0.555 4.895 4.340 -0.000 0.000 0.282 448 L C -0.672 176.173 176.870 -0.041 0.000 1.092 448 L CA 0.291 55.097 54.840 -0.057 0.000 0.831 448 L CB 0.262 42.292 42.059 -0.047 0.000 1.159 448 L HN 0.646 nan 8.230 nan 0.000 0.442 449 L N 4.139 125.341 121.223 -0.035 0.000 2.303 449 L HA 0.670 5.010 4.340 -0.000 0.000 0.266 449 L C -0.422 176.445 176.870 -0.006 0.000 1.011 449 L CA -0.810 54.023 54.840 -0.012 0.000 0.818 449 L CB 1.861 43.921 42.059 0.002 0.000 1.326 449 L HN 0.514 nan 8.230 nan 0.000 0.435 450 E N 2.554 122.756 120.200 0.005 0.000 2.263 450 E HA 0.397 4.747 4.350 -0.000 0.000 0.268 450 E C -1.678 174.928 176.600 0.009 0.000 0.884 450 E CA -0.622 55.778 56.400 0.001 0.000 0.766 450 E CB 2.410 32.106 29.700 -0.005 0.000 1.196 450 E HN 0.505 nan 8.360 nan 0.000 0.416 451 R N 4.049 124.552 120.500 0.006 0.000 2.512 451 R HA 0.171 4.511 4.340 -0.000 0.000 0.291 451 R C -1.071 175.228 176.300 -0.002 0.000 1.097 451 R CA -0.275 55.829 56.100 0.006 0.000 0.940 451 R CB 0.625 30.935 30.300 0.016 0.000 1.198 451 R HN 0.554 nan 8.270 nan 0.000 0.429 452 D N 3.394 123.791 120.400 -0.006 0.000 2.697 452 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 452 D C 0.863 177.158 176.300 -0.010 0.000 1.167 452 D CA 2.015 56.011 54.000 -0.008 0.000 0.656 452 D CB -0.855 39.940 40.800 -0.009 0.000 1.025 452 D HN 1.088 nan 8.370 nan 0.000 0.419 453 G N -0.665 108.128 108.800 -0.012 0.000 2.267 453 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 453 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 453 G C 0.281 175.166 174.900 -0.024 0.000 0.998 453 G CA 0.302 45.391 45.100 -0.019 0.000 0.620 453 G HN 0.489 nan 8.290 nan 0.000 0.529 454 N N 0.848 119.538 118.700 -0.016 0.000 2.499 454 N HA 0.520 5.260 4.740 -0.000 0.000 0.281 454 N C -0.045 175.455 175.510 -0.016 0.000 1.098 454 N CA -0.131 52.909 53.050 -0.017 0.000 0.979 454 N CB 1.230 39.715 38.487 -0.005 0.000 1.121 454 N HN 0.115 nan 8.380 nan 0.000 0.466 455 I N 1.214 121.769 120.570 -0.025 0.000 2.412 455 I HA 0.317 4.487 4.170 -0.000 0.000 0.296 455 I C 0.404 176.507 176.117 -0.022 0.000 0.987 455 I CA -0.293 60.992 61.300 -0.025 0.000 1.180 455 I CB 1.089 39.067 38.000 -0.036 0.000 1.340 455 I HN 0.307 nan 8.210 nan 0.000 0.455 456 S N 5.431 121.117 115.700 -0.023 0.000 2.627 456 S HA 0.690 5.160 4.470 -0.000 0.000 0.283 456 S C -1.087 173.482 174.600 -0.052 0.000 1.127 456 S CA -0.577 57.605 58.200 -0.030 0.000 0.863 456 S CB 2.742 65.934 63.200 -0.014 0.000 1.121 456 S HN 0.406 nan 8.310 nan 0.000 0.479 457 L N 2.342 123.526 121.223 -0.065 0.000 2.325 457 L HA 0.710 5.050 4.340 -0.000 0.000 0.281 457 L C -1.327 175.477 176.870 -0.111 0.000 1.004 457 L CA -0.521 54.265 54.840 -0.090 0.000 0.823 457 L CB 1.192 43.196 42.059 -0.091 0.000 1.236 457 L HN 0.714 nan 8.230 nan 0.000 0.415 458 L N 3.630 124.764 121.223 -0.149 0.000 2.341 458 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 458 L C -0.272 176.470 176.870 -0.214 0.000 1.005 458 L CA -0.271 54.447 54.840 -0.203 0.000 0.818 458 L CB 2.071 43.950 42.059 -0.299 0.000 1.259 458 L HN 0.695 nan 8.230 nan 0.000 0.418 459 S N 4.510 120.095 115.700 -0.191 0.000 2.422 459 S HA 0.242 4.712 4.470 -0.000 0.000 0.283 459 S C 1.186 175.614 174.600 -0.287 0.000 1.163 459 S CA -0.515 57.571 58.200 -0.190 0.000 1.054 459 S CB 0.253 63.388 63.200 -0.109 0.000 0.967 459 S HN 0.765 nan 8.310 nan 0.000 0.499 460 L N 5.990 126.936 121.223 -0.463 0.000 2.083 460 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 460 L C -0.791 175.767 176.870 -0.520 0.000 1.083 460 L CA 1.053 55.435 54.840 -0.762 0.000 0.752 460 L CB -1.354 39.732 42.059 -1.623 0.000 0.899 460 L HN 0.480 nan 8.230 nan 0.000 0.433 461 P HA -0.120 nan 4.420 nan 0.000 0.217 461 P C 1.946 179.220 177.300 -0.043 0.000 1.150 461 P CA 1.073 64.156 63.100 -0.028 0.000 0.832 461 P CB 0.125 31.841 31.700 0.027 0.000 0.787 462 V N 0.073 119.949 119.914 -0.062 0.000 2.358 462 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 462 V C 2.422 178.578 176.094 0.104 0.000 1.047 462 V CA 2.177 64.476 62.300 -0.002 0.000 1.035 462 V CB -1.693 30.153 31.823 0.039 0.000 0.658 462 V HN 0.092 nan 8.190 nan 0.000 0.452 463 A N 0.046 122.880 122.820 0.023 0.000 1.902 463 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 463 A C 2.190 179.840 177.584 0.111 0.000 1.181 463 A CA 2.059 54.133 52.037 0.060 0.000 0.623 463 A CB -0.498 18.413 19.000 -0.148 0.000 0.818 463 A HN 0.563 nan 8.150 nan 0.000 0.443 464 E N 0.133 120.364 120.200 0.052 0.000 2.085 464 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 464 E C 2.197 178.835 176.600 0.062 0.000 0.994 464 E CA 1.598 58.064 56.400 0.110 0.000 0.801 464 E CB -0.276 29.538 29.700 0.191 0.000 0.743 464 E HN 0.520 nan 8.360 nan 0.000 0.453 465 R N -0.736 119.756 120.500 -0.013 0.000 2.096 465 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 465 R C 2.005 178.223 176.300 -0.136 0.000 1.127 465 R CA 1.732 57.752 56.100 -0.133 0.000 0.968 465 R CB -0.573 29.564 30.300 -0.271 0.000 0.861 465 R HN 0.325 nan 8.270 nan 0.000 0.440 466 W N 0.677 121.970 121.300 -0.012 0.000 2.388 466 W HA -0.159 4.501 4.660 0.000 0.000 0.294 466 W C 2.116 178.648 176.519 0.022 0.000 1.212 466 W CA 0.285 57.634 57.345 0.007 0.000 1.271 466 W CB -0.376 29.095 29.460 0.017 0.000 1.126 466 W HN 0.150 nan 8.180 nan 0.000 0.535 467 L N 1.096 122.467 121.223 0.247 0.000 1.994 467 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 467 L C 2.304 179.242 176.870 0.113 0.000 1.071 467 L CA 1.970 56.912 54.840 0.170 0.000 0.745 467 L CB -0.806 41.338 42.059 0.142 0.000 0.892 467 L HN -0.098 nan 8.230 nan 0.000 0.431 468 R N -0.940 119.602 120.500 0.070 0.000 2.092 468 R HA -0.180 4.160 4.340 -0.000 0.000 0.231 468 R C 2.342 178.657 176.300 0.025 0.000 1.119 468 R CA 1.518 57.637 56.100 0.031 0.000 0.970 468 R CB -0.401 29.894 30.300 -0.007 0.000 0.864 468 R HN 0.599 nan 8.270 nan 0.000 0.440 469 Q N 0.369 120.177 119.800 0.014 0.000 2.124 469 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 469 Q C 1.943 177.987 176.000 0.073 0.000 0.977 469 Q CA 1.713 57.523 55.803 0.011 0.000 0.850 469 Q CB -0.059 28.656 28.738 -0.038 0.000 0.901 469 Q HN 0.383 nan 8.270 nan 0.000 0.429 470 A N 0.517 123.406 122.820 0.116 0.000 1.898 470 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 470 A C 1.907 179.541 177.584 0.083 0.000 1.181 470 A CA 1.462 53.569 52.037 0.116 0.000 0.620 470 A CB -0.470 18.612 19.000 0.136 0.000 0.819 470 A HN 0.541 nan 8.150 nan 0.000 0.442 471 Q N -0.645 119.198 119.800 0.072 0.000 2.291 471 Q HA 0.027 4.367 4.340 -0.000 0.000 0.205 471 Q C 1.504 177.535 176.000 0.051 0.000 0.970 471 Q CA 0.972 56.809 55.803 0.057 0.000 0.876 471 Q CB -0.183 28.585 28.738 0.051 0.000 0.935 471 Q HN 0.657 nan 8.270 nan 0.000 0.455 472 L N -0.433 120.821 121.223 0.052 0.000 2.585 472 L HA 0.108 4.447 4.340 -0.000 0.000 0.226 472 L C 0.304 177.211 176.870 0.061 0.000 1.113 472 L CA 0.027 54.898 54.840 0.053 0.000 0.876 472 L CB 0.563 42.650 42.059 0.047 0.000 1.072 472 L HN -0.061 nan 8.230 nan 0.000 0.468 473 T N 1.901 116.495 114.554 0.065 0.000 2.743 473 T HA 0.269 4.619 4.350 -0.000 0.000 0.293 473 T C -2.391 172.347 174.700 0.063 0.000 0.945 473 T CA -1.224 60.918 62.100 0.070 0.000 1.030 473 T CB 1.247 70.163 68.868 0.080 0.000 0.912 473 T HN -0.179 nan 8.240 nan 0.000 0.483 474 P HA 0.266 nan 4.420 nan 0.000 0.267 474 P C 1.054 178.383 177.300 0.049 0.000 1.209 474 P CA 0.695 63.826 63.100 0.051 0.000 0.763 474 P CB 0.487 32.218 31.700 0.051 0.000 0.816 475 G N 2.947 111.773 108.800 0.043 0.000 2.234 475 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 475 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 475 G C 0.854 175.779 174.900 0.042 0.000 0.997 475 G CA -0.056 45.068 45.100 0.040 0.000 0.623 475 G HN 0.540 nan 8.290 nan 0.000 0.514 476 E N 0.105 120.335 120.200 0.050 0.000 2.473 476 E HA 0.586 4.936 4.350 -0.000 0.000 0.204 476 E C 0.674 177.304 176.600 0.051 0.000 0.994 476 E CA 0.658 57.090 56.400 0.054 0.000 0.945 476 E CB 0.789 30.531 29.700 0.071 0.000 0.990 476 E HN 1.100 nan 8.360 nan 0.000 0.493 477 A N 1.614 124.463 122.820 0.048 0.000 2.583 477 A HA 0.372 4.692 4.320 -0.000 0.000 0.292 477 A C -2.823 174.784 177.584 0.040 0.000 1.045 477 A CA -1.217 50.847 52.037 0.044 0.000 0.672 477 A CB 0.660 19.690 19.000 0.050 0.000 1.283 477 A HN -0.131 nan 8.150 nan 0.000 0.419 478 P HA 0.398 nan 4.420 nan 0.000 0.268 478 P C -0.706 176.614 177.300 0.034 0.000 1.204 478 P CA 0.196 63.315 63.100 0.032 0.000 0.768 478 P CB 0.928 32.645 31.700 0.028 0.000 0.842 479 V N 3.931 123.864 119.914 0.033 0.000 2.588 479 V HA 0.440 4.560 4.120 -0.000 0.000 0.304 479 V C 0.445 176.557 176.094 0.030 0.000 1.042 479 V CA -0.338 61.983 62.300 0.035 0.000 0.877 479 V CB 1.744 33.591 31.823 0.040 0.000 0.996 479 V HN 0.995 nan 8.190 nan 0.000 0.425 480 C N 2.615 121.933 119.300 0.030 0.000 3.090 480 C HA 0.974 5.434 4.460 -0.000 0.000 0.305 480 C C 0.020 175.027 174.990 0.028 0.000 1.292 480 C CA -0.832 58.202 59.018 0.026 0.000 1.482 480 C CB 1.195 28.948 27.740 0.022 0.000 1.897 480 C HN 1.203 nan 8.230 nan 0.000 0.469 481 A N 1.805 124.640 122.820 0.025 0.000 2.249 481 A HA 0.675 4.995 4.320 -0.000 0.000 0.314 481 A C -0.406 177.193 177.584 0.024 0.000 1.290 481 A CA 0.051 52.104 52.037 0.028 0.000 0.893 481 A CB 0.546 19.561 19.000 0.025 0.000 1.165 481 A HN 0.926 nan 8.150 nan 0.000 0.530 482 Q N 3.406 123.223 119.800 0.027 0.000 2.325 482 Q HA 0.470 4.810 4.340 -0.000 0.000 0.262 482 Q C -2.545 173.471 176.000 0.026 0.000 0.968 482 Q CA -2.095 53.722 55.803 0.024 0.000 0.877 482 Q CB 1.971 30.723 28.738 0.023 0.000 1.253 482 Q HN 0.527 nan 8.270 nan 0.000 0.448 483 P HA 0.094 nan 4.420 nan 0.000 0.275 483 P C -0.785 176.528 177.300 0.022 0.000 1.228 483 P CA -0.135 62.979 63.100 0.023 0.000 0.786 483 P CB 0.961 32.672 31.700 0.018 0.000 0.927 484 L N 2.585 123.823 121.223 0.025 0.000 2.439 484 L HA 0.262 4.602 4.340 -0.000 0.000 0.261 484 L C 2.019 178.900 176.870 0.018 0.000 1.153 484 L CA -0.699 54.154 54.840 0.022 0.000 0.808 484 L CB 0.206 42.281 42.059 0.026 0.000 1.126 484 L HN 0.304 nan 8.230 nan 0.000 0.460 485 L N 2.208 123.439 121.223 0.015 0.000 2.554 485 L HA 0.242 4.582 4.340 -0.000 0.000 0.226 485 L C 0.458 177.335 176.870 0.012 0.000 1.137 485 L CA 0.663 55.510 54.840 0.012 0.000 0.863 485 L CB 0.359 42.424 42.059 0.009 0.000 0.985 485 L HN 0.510 nan 8.230 nan 0.000 0.451 486 I N 0.580 121.159 120.570 0.014 0.000 2.649 486 I HA 0.305 4.475 4.170 -0.000 0.000 0.275 486 I C -2.297 173.832 176.117 0.019 0.000 1.153 486 I CA -1.733 59.575 61.300 0.014 0.000 1.069 486 I CB 1.332 39.339 38.000 0.012 0.000 1.227 486 I HN -0.154 nan 8.210 nan 0.000 0.505 487 P HA -0.082 nan 4.420 nan 0.000 0.263 487 P C -0.914 176.404 177.300 0.030 0.000 1.162 487 P CA 0.037 63.155 63.100 0.030 0.000 0.758 487 P CB 0.337 32.054 31.700 0.029 0.000 0.773 488 L N 4.062 125.307 121.223 0.037 0.000 2.257 488 L HA 0.394 4.734 4.340 -0.000 0.000 0.290 488 L C 0.141 177.036 176.870 0.043 0.000 1.044 488 L CA -0.317 54.543 54.840 0.035 0.000 0.810 488 L CB 0.370 42.448 42.059 0.031 0.000 1.193 488 L HN 0.225 nan 8.230 nan 0.000 0.425 489 R N 5.028 125.556 120.500 0.046 0.000 2.428 489 R HA 0.814 5.154 4.340 -0.000 0.000 0.294 489 R C -1.630 174.726 176.300 0.093 0.000 1.000 489 R CA -0.524 55.617 56.100 0.069 0.000 0.960 489 R CB 0.791 31.118 30.300 0.046 0.000 1.076 489 R HN 0.800 nan 8.270 nan 0.000 0.475 490 L N 3.165 124.458 121.223 0.117 0.000 2.482 490 L HA 0.409 4.749 4.340 -0.000 0.000 0.263 490 L C -0.795 176.085 176.870 0.017 0.000 0.957 490 L CA -0.935 53.948 54.840 0.072 0.000 0.836 490 L CB 2.196 44.256 42.059 0.003 0.000 1.324 490 L HN 0.583 nan 8.230 nan 0.000 0.406 491 K N 2.562 122.898 120.400 -0.107 0.000 2.298 491 K HA 0.596 4.916 4.320 -0.000 0.000 0.280 491 K C -0.854 175.604 176.600 -0.236 0.000 1.032 491 K CA -0.423 55.607 56.287 -0.429 0.000 0.958 491 K CB 1.174 33.444 32.500 -0.383 0.000 0.978 491 K HN 0.475 nan 8.250 nan 0.000 0.472 492 V N 0.371 120.144 119.914 -0.236 0.000 2.962 492 V HA 0.532 4.652 4.120 -0.000 0.000 0.313 492 V C -0.247 175.774 176.094 -0.122 0.000 1.099 492 V CA -0.993 61.221 62.300 -0.144 0.000 0.971 492 V CB 1.424 33.175 31.823 -0.120 0.000 1.028 492 V HN 0.883 nan 8.190 nan 0.000 0.430 493 S N 2.290 117.937 115.700 -0.089 0.000 2.632 493 S HA 0.678 5.148 4.470 -0.000 0.000 0.267 493 S C 1.443 176.010 174.600 -0.055 0.000 1.276 493 S CA 0.022 58.181 58.200 -0.068 0.000 0.998 493 S CB 1.395 64.562 63.200 -0.054 0.000 0.953 493 S HN 1.990 nan 8.310 nan 0.000 0.547 494 A N 0.957 123.753 122.820 -0.041 0.000 1.927 494 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 494 A C 2.081 179.647 177.584 -0.030 0.000 1.185 494 A CA 2.289 54.308 52.037 -0.030 0.000 0.639 494 A CB -1.406 17.581 19.000 -0.021 0.000 0.820 494 A HN 0.984 nan 8.150 nan 0.000 0.451 495 E N 0.060 120.242 120.200 -0.031 0.000 2.106 495 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 495 E C 1.881 178.458 176.600 -0.038 0.000 0.984 495 E CA 1.733 58.116 56.400 -0.029 0.000 0.806 495 E CB -0.225 29.458 29.700 -0.028 0.000 0.750 495 E HN 0.759 nan 8.360 nan 0.000 0.458 496 E N -0.278 119.889 120.200 -0.054 0.000 2.076 496 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 496 E C 1.942 178.490 176.600 -0.087 0.000 0.979 496 E CA 1.019 57.374 56.400 -0.075 0.000 0.807 496 E CB -0.090 29.558 29.700 -0.086 0.000 0.761 496 E HN -0.004 nan 8.360 nan 0.000 0.454 497 K N 1.289 121.647 120.400 -0.070 0.000 2.032 497 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 497 K C 2.234 178.809 176.600 -0.042 0.000 1.048 497 K CA 1.801 58.056 56.287 -0.054 0.000 0.927 497 K CB -0.553 31.929 32.500 -0.031 0.000 0.712 497 K HN 0.011 nan 8.250 nan 0.000 0.441 498 S N -0.540 115.139 115.700 -0.035 0.000 2.356 498 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 498 S C 2.013 176.581 174.600 -0.054 0.000 1.032 498 S CA 1.450 59.633 58.200 -0.028 0.000 1.005 498 S CB -0.671 62.522 63.200 -0.012 0.000 0.867 498 S HN 0.456 nan 8.310 nan 0.000 0.449 499 A N 1.561 124.352 122.820 -0.048 0.000 1.908 499 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 499 A C 2.288 179.722 177.584 -0.250 0.000 1.181 499 A CA 1.661 53.664 52.037 -0.056 0.000 0.627 499 A CB -0.969 18.048 19.000 0.028 0.000 0.818 499 A HN 0.592 nan 8.150 nan 0.000 0.445 500 L N -0.659 120.452 121.223 -0.187 0.000 2.042 500 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 500 L C 2.728 179.574 176.870 -0.040 0.000 1.076 500 L CA 1.337 56.051 54.840 -0.211 0.000 0.749 500 L CB -0.548 41.306 42.059 -0.343 0.000 0.893 500 L HN 0.360 nan 8.230 nan 0.000 0.432 501 E N 0.588 120.777 120.200 -0.018 0.000 2.058 501 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 501 E C 2.129 178.659 176.600 -0.117 0.000 0.997 501 E CA 1.377 57.782 56.400 0.007 0.000 0.801 501 E CB -0.203 29.492 29.700 -0.008 0.000 0.746 501 E HN 0.485 nan 8.360 nan 0.000 0.450 502 K N 0.273 120.517 120.400 -0.261 0.000 2.147 502 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 502 K C 1.847 178.067 176.600 -0.633 0.000 1.049 502 K CA 1.101 57.159 56.287 -0.382 0.000 0.936 502 K CB 0.019 32.296 32.500 -0.372 0.000 0.722 502 K HN 0.031 nan 8.250 nan 0.000 0.446 503 A N 0.797 123.105 122.820 -0.853 0.000 2.275 503 A HA -0.041 4.279 4.320 -0.000 0.000 0.212 503 A C 1.914 179.419 177.584 -0.131 0.000 1.201 503 A CA 0.135 51.798 52.037 -0.624 0.000 0.843 503 A CB -0.098 18.508 19.000 -0.656 0.000 0.873 503 A HN 0.261 nan 8.150 nan 0.000 0.492 504 Q N 0.001 119.780 119.800 -0.034 0.000 2.112 504 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 504 Q C 2.223 178.217 176.000 -0.009 0.000 0.987 504 Q CA 2.251 58.089 55.803 0.059 0.000 0.858 504 Q CB -0.217 28.477 28.738 -0.074 0.000 0.905 504 Q HN 0.605 nan 8.270 nan 0.000 0.420 505 S N -0.899 114.783 115.700 -0.030 0.000 2.355 505 S HA -0.128 4.342 4.470 -0.000 0.000 0.222 505 S C 1.909 176.524 174.600 0.025 0.000 1.031 505 S CA 1.151 59.344 58.200 -0.012 0.000 0.993 505 S CB -0.423 62.772 63.200 -0.008 0.000 0.859 505 S HN 0.564 nan 8.310 nan 0.000 0.453 506 A N 1.420 124.268 122.820 0.047 0.000 1.902 506 A HA 0.040 4.359 4.320 -0.000 0.000 0.217 506 A C 2.219 179.857 177.584 0.091 0.000 1.181 506 A CA 1.437 53.525 52.037 0.085 0.000 0.623 506 A CB -0.811 18.271 19.000 0.138 0.000 0.818 506 A HN 0.579 nan 8.150 nan 0.000 0.443 507 L N -0.900 120.381 121.223 0.097 0.000 2.046 507 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 507 L C 3.078 180.006 176.870 0.096 0.000 1.077 507 L CA 1.051 55.964 54.840 0.121 0.000 0.747 507 L CB -0.518 41.651 42.059 0.183 0.000 0.896 507 L HN 0.443 nan 8.230 nan 0.000 0.432 508 A N -0.155 122.701 122.820 0.061 0.000 1.969 508 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 508 A C 2.113 179.719 177.584 0.036 0.000 1.169 508 A CA 1.437 53.492 52.037 0.030 0.000 0.635 508 A CB -0.381 18.610 19.000 -0.015 0.000 0.810 508 A HN 0.452 nan 8.150 nan 0.000 0.445 509 E N -0.213 120.012 120.200 0.043 0.000 2.204 509 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 509 E C 1.415 178.047 176.600 0.053 0.000 0.990 509 E CA 0.923 57.349 56.400 0.044 0.000 0.821 509 E CB -0.222 29.508 29.700 0.050 0.000 0.750 509 E HN 0.639 nan 8.360 nan 0.000 0.477 510 L N -0.680 120.583 121.223 0.067 0.000 2.591 510 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 510 L C 1.339 178.247 176.870 0.064 0.000 1.133 510 L CA 0.345 55.227 54.840 0.071 0.000 0.880 510 L CB 0.110 42.223 42.059 0.090 0.000 1.033 510 L HN 0.284 nan 8.230 nan 0.000 0.450 511 G N 0.931 109.766 108.800 0.057 0.000 2.141 511 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 511 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 511 G C 0.130 175.068 174.900 0.063 0.000 0.982 511 G CA -0.334 44.797 45.100 0.051 0.000 0.662 511 G HN 0.283 nan 8.290 nan 0.000 0.527 512 I N 2.127 122.748 120.570 0.084 0.000 2.306 512 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 512 I C -0.718 175.484 176.117 0.143 0.000 1.036 512 I CA -0.659 60.710 61.300 0.114 0.000 1.221 512 I CB 0.882 38.961 38.000 0.132 0.000 1.385 512 I HN -0.047 nan 8.210 nan 0.000 0.472 513 D N 7.453 127.924 120.400 0.118 0.000 2.185 513 D HA 0.604 5.244 4.640 -0.000 0.000 0.247 513 D C -0.605 175.796 176.300 0.169 0.000 1.027 513 D CA -0.017 54.027 54.000 0.073 0.000 0.861 513 D CB 2.377 43.181 40.800 0.007 0.000 1.202 513 D HN 0.293 nan 8.370 nan 0.000 0.453 514 F N -1.118 118.830 119.950 -0.003 0.000 2.686 514 F HA 0.487 5.014 4.527 -0.000 0.000 0.311 514 F C -1.168 174.628 175.800 -0.006 0.000 1.128 514 F CA -1.069 56.930 58.000 -0.002 0.000 0.946 514 F CB 1.682 40.680 39.000 -0.004 0.000 1.336 514 F HN 0.143 nan 8.300 nan 0.000 0.457 515 Q N 1.483 121.412 119.800 0.215 0.000 2.387 515 Q HA 0.742 5.082 4.340 -0.000 0.000 0.273 515 Q C -1.531 174.624 176.000 0.258 0.000 1.089 515 Q CA -0.899 54.964 55.803 0.101 0.000 0.824 515 Q CB 2.349 31.120 28.738 0.054 0.000 1.367 515 Q HN 1.027 nan 8.270 nan 0.000 0.443 516 S N 1.647 117.449 115.700 0.171 0.000 2.541 516 S HA 0.524 4.994 4.470 -0.000 0.000 0.280 516 S C -1.181 173.479 174.600 0.101 0.000 1.112 516 S CA -0.788 57.518 58.200 0.176 0.000 0.925 516 S CB 2.068 65.399 63.200 0.219 0.000 1.067 516 S HN 0.689 nan 8.310 nan 0.000 0.479 517 D N 0.713 121.174 120.400 0.101 0.000 2.650 517 D HA 0.687 5.327 4.640 -0.000 0.000 0.255 517 D C 1.550 177.901 176.300 0.086 0.000 1.135 517 D CA -0.166 53.879 54.000 0.075 0.000 1.099 517 D CB 1.895 42.732 40.800 0.061 0.000 1.273 517 D HN 0.646 nan 8.370 nan 0.000 0.628 518 A N 0.308 123.174 122.820 0.077 0.000 1.862 518 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 518 A C 1.617 179.247 177.584 0.076 0.000 1.251 518 A CA 1.974 54.053 52.037 0.069 0.000 0.673 518 A CB -0.692 18.346 19.000 0.064 0.000 0.843 518 A HN 0.568 nan 8.150 nan 0.000 0.458 519 Q N -0.791 119.087 119.800 0.131 0.000 2.408 519 Q HA 0.118 4.458 4.340 -0.000 0.000 0.205 519 Q C -0.223 175.700 176.000 -0.128 0.000 0.919 519 Q CA 0.493 56.304 55.803 0.014 0.000 0.932 519 Q CB 0.178 28.896 28.738 -0.033 0.000 1.058 519 Q HN 0.871 nan 8.270 nan 0.000 0.517 520 H N -1.092 117.980 119.070 0.004 0.000 2.812 520 H HA 0.598 5.154 4.556 -0.000 0.000 0.355 520 H C -0.391 174.945 175.328 0.014 0.000 1.207 520 H CA -1.059 54.990 56.048 0.002 0.000 1.217 520 H CB 1.638 31.404 29.762 0.006 0.000 1.874 520 H HN -0.146 nan 8.280 nan 0.000 0.581 521 V N -1.802 118.198 119.914 0.144 0.000 2.925 521 V HA 0.750 4.870 4.120 -0.000 0.000 0.311 521 V C -0.683 175.476 176.094 0.107 0.000 1.104 521 V CA -0.750 61.613 62.300 0.105 0.000 0.954 521 V CB 1.971 33.763 31.823 -0.051 0.000 1.022 521 V HN 0.812 nan 8.190 nan 0.000 0.427 522 T N 5.621 120.261 114.554 0.143 0.000 2.847 522 T HA 0.562 4.912 4.350 -0.000 0.000 0.291 522 T C -0.356 174.430 174.700 0.143 0.000 0.998 522 T CA -0.261 61.905 62.100 0.110 0.000 0.967 522 T CB 0.998 69.916 68.868 0.084 0.000 0.954 522 T HN 0.638 nan 8.240 nan 0.000 0.441 523 I N 4.342 124.975 120.570 0.106 0.000 2.436 523 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 523 I C 1.392 177.566 176.117 0.096 0.000 1.083 523 I CA -0.124 61.250 61.300 0.122 0.000 1.372 523 I CB 0.450 38.495 38.000 0.075 0.000 1.408 523 I HN 0.555 nan 8.210 nan 0.000 0.516 524 R N 4.469 125.031 120.500 0.103 0.000 2.206 524 R HA 0.456 4.796 4.340 -0.000 0.000 0.198 524 R C 0.372 176.703 176.300 0.053 0.000 0.986 524 R CA 0.242 56.380 56.100 0.063 0.000 1.029 524 R CB 0.130 30.459 30.300 0.047 0.000 0.966 524 R HN 0.662 nan 8.270 nan 0.000 0.487 525 A N 0.534 123.393 122.820 0.065 0.000 2.604 525 A HA 0.604 4.924 4.320 -0.000 0.000 0.295 525 A C -1.019 176.602 177.584 0.063 0.000 1.067 525 A CA -0.568 51.500 52.037 0.053 0.000 0.683 525 A CB 1.669 20.693 19.000 0.039 0.000 1.281 525 A HN -0.009 nan 8.150 nan 0.000 0.407 526 V N -1.589 118.356 119.914 0.052 0.000 3.049 526 V HA 0.894 5.014 4.120 -0.000 0.000 0.309 526 V C -3.021 173.100 176.094 0.045 0.000 1.148 526 V CA -2.313 60.020 62.300 0.055 0.000 0.990 526 V CB 2.031 33.886 31.823 0.053 0.000 1.039 526 V HN 0.810 nan 8.190 nan 0.000 0.430 527 P HA 0.068 nan 4.420 nan 0.000 0.270 527 P C 0.847 178.168 177.300 0.034 0.000 1.223 527 P CA -0.118 63.007 63.100 0.041 0.000 0.785 527 P CB 1.124 32.852 31.700 0.046 0.000 0.923 528 L N 3.482 124.723 121.223 0.030 0.000 2.051 528 L HA -0.128 4.212 4.340 -0.000 0.000 0.214 528 L C -0.885 175.999 176.870 0.022 0.000 1.076 528 L CA 2.614 57.469 54.840 0.025 0.000 0.758 528 L CB -2.530 39.544 42.059 0.024 0.000 0.890 528 L HN 0.345 nan 8.230 nan 0.000 0.433 529 P HA -0.093 nan 4.420 nan 0.000 0.231 529 P C 1.388 178.695 177.300 0.012 0.000 1.158 529 P CA 1.195 64.305 63.100 0.017 0.000 0.763 529 P CB 0.001 31.714 31.700 0.021 0.000 0.805 530 L N -2.383 118.852 121.223 0.019 0.000 2.664 530 L HA 0.195 4.535 4.340 -0.000 0.000 0.233 530 L C 2.237 179.118 176.870 0.017 0.000 1.113 530 L CA -0.246 54.605 54.840 0.019 0.000 0.896 530 L CB -0.127 41.953 42.059 0.034 0.000 1.163 530 L HN -0.197 nan 8.230 nan 0.000 0.497 531 R N 0.934 121.444 120.500 0.016 0.000 2.094 531 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 531 R C 1.325 177.630 176.300 0.008 0.000 1.137 531 R CA 1.295 57.404 56.100 0.014 0.000 0.943 531 R CB -0.267 30.041 30.300 0.013 0.000 0.850 531 R HN 0.326 nan 8.270 nan 0.000 0.433 532 Q N 1.124 120.925 119.800 0.001 0.000 2.247 532 Q HA 0.087 4.427 4.340 -0.000 0.000 0.234 532 Q C -0.100 175.893 176.000 -0.011 0.000 0.899 532 Q CA 0.191 55.990 55.803 -0.006 0.000 0.951 532 Q CB 0.559 29.291 28.738 -0.011 0.000 1.057 532 Q HN 0.245 nan 8.270 nan 0.000 0.444 533 Q N -0.141 119.655 119.800 -0.005 0.000 2.252 533 Q HA 0.317 4.657 4.340 -0.000 0.000 0.256 533 Q C -0.362 175.637 176.000 -0.001 0.000 1.020 533 Q CA -0.588 55.209 55.803 -0.009 0.000 0.913 533 Q CB 0.862 29.597 28.738 -0.005 0.000 1.286 533 Q HN 0.217 nan 8.270 nan 0.000 0.480 534 N N 1.038 119.736 118.700 -0.002 0.000 2.868 534 N HA 0.161 4.901 4.740 -0.000 0.000 0.252 534 N C 0.901 176.421 175.510 0.016 0.000 1.130 534 N CA -0.070 52.982 53.050 0.004 0.000 1.026 534 N CB 0.450 38.937 38.487 -0.000 0.000 1.335 534 N HN 0.268 nan 8.380 nan 0.000 0.516 535 L N 1.147 122.381 121.223 0.020 0.000 2.191 535 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 535 L C 1.731 178.619 176.870 0.029 0.000 1.103 535 L CA 1.104 55.961 54.840 0.029 0.000 0.769 535 L CB -0.265 41.812 42.059 0.029 0.000 0.908 535 L HN 0.498 nan 8.230 nan 0.000 0.438 536 Q N -0.605 119.208 119.800 0.023 0.000 2.437 536 Q HA -0.056 4.284 4.340 -0.000 0.000 0.210 536 Q C 1.646 177.660 176.000 0.025 0.000 0.972 536 Q CA 1.045 56.861 55.803 0.022 0.000 0.903 536 Q CB 0.007 28.755 28.738 0.017 0.000 0.967 536 Q HN 0.427 nan 8.270 nan 0.000 0.486 537 I N -1.050 119.537 120.570 0.029 0.000 3.443 537 I HA 0.039 4.209 4.170 -0.000 0.000 0.277 537 I C 1.646 177.801 176.117 0.063 0.000 1.169 537 I CA 0.183 61.506 61.300 0.037 0.000 1.419 537 I CB -0.699 37.316 38.000 0.026 0.000 1.331 537 I HN 0.223 nan 8.210 nan 0.000 0.458 538 L N 1.520 122.783 121.223 0.065 0.000 2.046 538 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 538 L C 2.313 179.269 176.870 0.144 0.000 1.077 538 L CA 1.847 56.754 54.840 0.111 0.000 0.747 538 L CB -0.462 41.643 42.059 0.076 0.000 0.896 538 L HN 0.032 nan 8.230 nan 0.000 0.432 539 I N 0.135 120.755 120.570 0.084 0.000 2.179 539 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 539 I C -0.001 176.133 176.117 0.028 0.000 1.088 539 I CA 1.389 62.721 61.300 0.053 0.000 1.357 539 I CB -2.679 35.334 38.000 0.021 0.000 1.051 539 I HN 0.209 nan 8.210 nan 0.000 0.409 540 P HA -0.167 nan 4.420 nan 0.000 0.216 540 P C 1.553 178.872 177.300 0.031 0.000 1.153 540 P CA 1.508 64.615 63.100 0.012 0.000 0.858 540 P CB -0.023 31.689 31.700 0.020 0.000 0.789 541 E N -0.945 119.319 120.200 0.107 0.000 2.077 541 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 541 E C 1.909 178.525 176.600 0.027 0.000 0.989 541 E CA 0.793 57.314 56.400 0.201 0.000 0.800 541 E CB -0.726 29.223 29.700 0.415 0.000 0.746 541 E HN 0.130 nan 8.360 nan 0.000 0.452 542 L N 1.171 122.384 121.223 -0.016 0.000 2.046 542 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 542 L C 2.054 178.776 176.870 -0.248 0.000 1.077 542 L CA 1.510 56.146 54.840 -0.341 0.000 0.747 542 L CB -0.227 41.817 42.059 -0.024 0.000 0.896 542 L HN 0.096 nan 8.230 nan 0.000 0.432 543 I N -0.413 120.075 120.570 -0.136 0.000 2.226 543 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 543 I C 2.469 178.511 176.117 -0.125 0.000 1.100 543 I CA 1.365 62.585 61.300 -0.134 0.000 1.374 543 I CB -1.084 36.845 38.000 -0.118 0.000 1.057 543 I HN 0.444 nan 8.210 nan 0.000 0.413 544 G N -0.111 108.631 108.800 -0.096 0.000 2.418 544 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 544 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 544 G C 1.620 176.454 174.900 -0.110 0.000 1.158 544 G CA 0.785 45.843 45.100 -0.070 0.000 0.771 544 G HN 0.383 nan 8.290 nan 0.000 0.545 545 Y N 1.204 121.279 120.300 -0.375 0.000 2.163 545 Y HA 0.011 4.561 4.550 0.000 0.000 0.288 545 Y C 2.526 178.214 175.900 -0.353 0.000 1.136 545 Y CA 1.274 59.057 58.100 -0.529 0.000 1.147 545 Y CB -0.312 37.336 38.460 -1.355 0.000 0.987 545 Y HN 0.105 nan 8.280 nan 0.000 0.509 546 L N -0.103 120.908 121.223 -0.353 0.000 2.131 546 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 546 L C 2.661 179.468 176.870 -0.105 0.000 1.092 546 L CA 1.025 55.747 54.840 -0.197 0.000 0.759 546 L CB -0.934 41.124 42.059 -0.001 0.000 0.903 546 L HN 0.337 nan 8.230 nan 0.000 0.435 547 A N -0.107 122.637 122.820 -0.127 0.000 2.172 547 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 547 A C 2.067 179.585 177.584 -0.111 0.000 1.154 547 A CA 1.246 53.236 52.037 -0.080 0.000 0.701 547 A CB -0.234 18.720 19.000 -0.077 0.000 0.789 547 A HN 0.379 nan 8.150 nan 0.000 0.465 548 K N -0.568 119.708 120.400 -0.207 0.000 2.358 548 K HA 0.125 4.445 4.320 -0.000 0.000 0.200 548 K C -0.048 176.378 176.600 -0.290 0.000 1.030 548 K CA -0.129 56.033 56.287 -0.207 0.000 1.097 548 K CB 0.350 32.743 32.500 -0.179 0.000 0.862 548 K HN 0.384 nan 8.250 nan 0.000 0.534 549 Q N 0.004 119.555 119.800 -0.414 0.000 2.199 549 Q HA 0.162 4.502 4.340 -0.000 0.000 0.232 549 Q C 0.983 176.676 176.000 -0.511 0.000 0.969 549 Q CA 0.051 55.511 55.803 -0.571 0.000 0.925 549 Q CB 1.679 29.863 28.738 -0.923 0.000 1.198 549 Q HN 0.106 nan 8.270 nan 0.000 0.494 550 S N -1.861 113.524 115.700 -0.525 0.000 2.670 550 S HA 0.210 4.680 4.470 -0.000 0.000 0.241 550 S C 0.553 174.906 174.600 -0.411 0.000 1.077 550 S CA -0.257 57.745 58.200 -0.332 0.000 0.899 550 S CB 0.446 63.539 63.200 -0.178 0.000 0.835 550 S HN 0.242 nan 8.310 nan 0.000 0.481 551 V N 2.484 122.080 119.914 -0.529 0.000 2.483 551 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 551 V C -1.394 174.342 176.094 -0.596 0.000 1.035 551 V CA -0.687 61.394 62.300 -0.366 0.000 0.896 551 V CB 1.044 32.762 31.823 -0.175 0.000 0.986 551 V HN 0.418 nan 8.190 nan 0.000 0.447 552 F N 2.579 122.521 119.950 -0.012 0.000 2.496 552 F HA 0.644 5.171 4.527 -0.000 0.000 0.341 552 F C 0.225 176.041 175.800 0.027 0.000 1.134 552 F CA -0.463 57.538 58.000 0.002 0.000 0.968 552 F CB 1.733 40.732 39.000 -0.002 0.000 1.205 552 F HN 0.349 nan 8.300 nan 0.000 0.436 553 E N 4.382 124.693 120.200 0.185 0.000 2.272 553 E HA 0.287 4.637 4.350 -0.000 0.000 0.269 553 E C -2.023 174.666 176.600 0.148 0.000 0.877 553 E CA -2.173 54.311 56.400 0.141 0.000 0.755 553 E CB 2.250 32.007 29.700 0.095 0.000 1.192 553 E HN 0.181 nan 8.360 nan 0.000 0.422 554 P HA -0.187 nan 4.420 nan 0.000 0.216 554 P C 1.185 178.555 177.300 0.117 0.000 1.153 554 P CA 1.501 64.673 63.100 0.121 0.000 0.858 554 P CB 0.319 32.076 31.700 0.095 0.000 0.789 555 G N 0.168 109.030 108.800 0.103 0.000 2.421 555 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 555 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 555 G C 1.640 176.605 174.900 0.108 0.000 1.171 555 G CA 1.185 46.344 45.100 0.097 0.000 0.775 555 G HN 0.329 nan 8.290 nan 0.000 0.543 556 N N 0.486 119.259 118.700 0.121 0.000 2.120 556 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 556 N C 2.177 177.808 175.510 0.202 0.000 1.024 556 N CA 1.310 54.447 53.050 0.147 0.000 0.852 556 N CB -0.262 38.311 38.487 0.143 0.000 1.003 556 N HN 0.409 nan 8.380 nan 0.000 0.424 557 I N 0.038 120.743 120.570 0.225 0.000 2.315 557 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 557 I C 2.303 178.547 176.117 0.212 0.000 1.117 557 I CA 0.973 62.437 61.300 0.274 0.000 1.404 557 I CB -0.419 37.737 38.000 0.259 0.000 1.071 557 I HN 0.239 nan 8.210 nan 0.000 0.419 558 A N 0.203 123.111 122.820 0.146 0.000 1.972 558 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 558 A C 2.323 179.933 177.584 0.043 0.000 1.169 558 A CA 1.842 53.937 52.037 0.097 0.000 0.635 558 A CB -0.661 18.387 19.000 0.080 0.000 0.810 558 A HN 0.531 nan 8.150 nan 0.000 0.446 559 Q N -1.821 118.002 119.800 0.038 0.000 2.084 559 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 559 Q C 1.910 177.843 176.000 -0.112 0.000 0.978 559 Q CA 1.918 57.689 55.803 -0.054 0.000 0.844 559 Q CB -0.326 28.394 28.738 -0.030 0.000 0.898 559 Q HN 0.791 nan 8.270 nan 0.000 0.426 560 W N 0.871 122.040 121.300 -0.218 0.000 2.358 560 W HA -0.140 4.520 4.660 0.000 0.000 0.303 560 W C 1.615 177.965 176.519 -0.281 0.000 1.208 560 W CA 1.554 58.669 57.345 -0.384 0.000 1.274 560 W CB -0.134 28.823 29.460 -0.838 0.000 1.138 560 W HN 0.153 nan 8.180 nan 0.000 0.515 561 I N 0.597 121.161 120.570 -0.010 0.000 2.179 561 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 561 I C 2.613 178.570 176.117 -0.266 0.000 1.088 561 I CA 1.432 62.674 61.300 -0.097 0.000 1.357 561 I CB -1.111 36.956 38.000 0.112 0.000 1.051 561 I HN 0.073 nan 8.210 nan 0.000 0.409 562 A N 0.834 123.532 122.820 -0.204 0.000 1.978 562 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 562 A C 2.306 179.711 177.584 -0.298 0.000 1.170 562 A CA 1.483 53.396 52.037 -0.207 0.000 0.636 562 A CB -0.569 18.325 19.000 -0.177 0.000 0.810 562 A HN 0.360 nan 8.150 nan 0.000 0.448 563 R N -0.958 119.292 120.500 -0.416 0.000 2.307 563 R HA 0.026 4.366 4.340 -0.000 0.000 0.199 563 R C 0.407 176.402 176.300 -0.508 0.000 1.000 563 R CA 1.070 56.901 56.100 -0.447 0.000 1.023 563 R CB -0.110 29.902 30.300 -0.480 0.000 0.908 563 R HN 0.560 nan 8.270 nan 0.000 0.473 564 N N -0.721 117.604 118.700 -0.625 0.000 2.177 564 N HA 0.147 4.887 4.740 -0.000 0.000 0.218 564 N C -0.308 175.006 175.510 -0.327 0.000 1.182 564 N CA -0.130 52.573 53.050 -0.579 0.000 0.882 564 N CB 0.682 38.548 38.487 -1.034 0.000 1.052 564 N HN -0.044 nan 8.380 nan 0.000 0.519 568 E N 2.129 122.258 120.200 -0.119 0.000 2.037 568 E HA -0.154 4.196 4.350 -0.000 0.000 0.214 568 E C 0.922 177.136 176.600 -0.644 0.000 1.041 568 E CA 2.502 58.662 56.400 -0.399 0.000 0.872 568 E CB -0.149 29.297 29.700 -0.424 0.000 0.785 568 E HN 0.816 nan 8.360 nan 0.000 0.476 569 H N -2.906 115.916 119.070 -0.413 0.000 3.664 569 H HA 0.676 5.232 4.556 -0.000 0.000 0.191 569 H C 0.454 175.632 175.328 -0.250 0.000 1.583 569 H CA 0.307 56.048 56.048 -0.512 0.000 1.543 569 H CB 0.436 29.546 29.762 -1.088 0.000 0.687 569 H HN 0.302 nan 8.280 nan 0.000 0.729 570 A N -0.465 122.322 122.820 -0.056 0.000 1.459 570 A HA 0.013 4.333 4.320 -0.000 0.000 0.204 570 A C -0.240 177.401 177.584 0.094 0.000 1.955 570 A CA 0.275 52.336 52.037 0.041 0.000 1.576 570 A CB 0.136 19.138 19.000 0.004 0.000 1.510 570 A HN 0.351 nan 8.150 nan 0.000 0.301 571 Q N 0.265 120.078 119.800 0.020 0.000 2.363 571 Q HA 0.541 4.881 4.340 -0.000 0.000 0.265 571 Q C -1.771 174.243 176.000 0.022 0.000 1.032 571 Q CA -0.463 55.380 55.803 0.067 0.000 0.746 571 Q CB 0.322 29.072 28.738 0.019 0.000 1.237 571 Q HN 0.427 nan 8.270 nan 0.000 0.475 572 W N 2.331 123.629 121.300 -0.004 0.000 2.251 572 W HA 0.478 5.138 4.660 -0.000 0.000 0.329 572 W C 0.718 177.197 176.519 -0.067 0.000 1.234 572 W CA -0.035 57.281 57.345 -0.049 0.000 1.228 572 W CB 1.161 30.628 29.460 0.010 0.000 1.135 572 W HN 0.699 nan 8.180 nan 0.000 0.576 576 Q N 0.373 120.223 119.800 0.083 0.000 2.084 576 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 576 Q C 2.274 178.484 176.000 0.350 0.000 0.978 576 Q CA 1.808 57.711 55.803 0.167 0.000 0.844 576 Q CB -0.220 28.514 28.738 -0.006 0.000 0.898 576 Q HN 0.760 nan 8.270 nan 0.000 0.426 577 A N 0.650 123.648 122.820 0.296 0.000 1.929 577 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 577 A C 2.012 179.658 177.584 0.103 0.000 1.176 577 A CA 0.853 52.989 52.037 0.166 0.000 0.628 577 A CB -0.476 18.558 19.000 0.055 0.000 0.816 577 A HN 0.278 nan 8.150 nan 0.000 0.444 578 I N -0.402 120.226 120.570 0.096 0.000 2.179 578 I HA -0.232 3.937 4.170 -0.000 0.000 0.242 578 I C 2.602 178.775 176.117 0.093 0.000 1.088 578 I CA 1.790 63.137 61.300 0.078 0.000 1.357 578 I CB -0.567 37.470 38.000 0.061 0.000 1.051 578 I HN 0.253 nan 8.210 nan 0.000 0.409 579 T N 1.234 115.854 114.554 0.110 0.000 2.708 579 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 579 T C 1.835 176.616 174.700 0.136 0.000 1.037 579 T CA 1.391 63.559 62.100 0.113 0.000 1.146 579 T CB -0.382 68.555 68.868 0.115 0.000 0.865 579 T HN 0.179 nan 8.240 nan 0.000 0.435 580 L N 1.354 122.686 121.223 0.182 0.000 1.970 580 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 580 L C 2.200 179.149 176.870 0.131 0.000 1.071 580 L CA 1.718 56.668 54.840 0.183 0.000 0.751 580 L CB -0.948 41.250 42.059 0.232 0.000 0.889 580 L HN 0.259 nan 8.230 nan 0.000 0.432 581 L N -0.501 120.786 121.223 0.106 0.000 2.079 581 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 581 L C 2.689 179.668 176.870 0.182 0.000 1.081 581 L CA 1.241 56.173 54.840 0.153 0.000 0.752 581 L CB -1.128 41.013 42.059 0.138 0.000 0.896 581 L HN 0.443 nan 8.230 nan 0.000 0.433 582 A N -0.064 122.831 122.820 0.126 0.000 1.902 582 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 582 A C 1.941 179.579 177.584 0.089 0.000 1.181 582 A CA 1.935 54.028 52.037 0.093 0.000 0.623 582 A CB -0.439 18.604 19.000 0.071 0.000 0.818 582 A HN 0.360 nan 8.150 nan 0.000 0.443 583 D N -0.263 120.198 120.400 0.101 0.000 2.097 583 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 583 D C 2.114 178.479 176.300 0.107 0.000 0.984 583 D CA 1.409 55.465 54.000 0.095 0.000 0.826 583 D CB -0.511 40.349 40.800 0.101 0.000 0.973 583 D HN 0.204 nan 8.370 nan 0.000 0.460 584 V N 1.343 121.344 119.914 0.145 0.000 2.332 584 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 584 V C 2.291 178.470 176.094 0.141 0.000 1.055 584 V CA 1.697 64.103 62.300 0.177 0.000 1.038 584 V CB -0.497 31.478 31.823 0.253 0.000 0.651 584 V HN 0.187 nan 8.190 nan 0.000 0.450 585 E N 0.217 120.492 120.200 0.124 0.000 2.097 585 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 585 E C 2.359 178.946 176.600 -0.021 0.000 1.000 585 E CA 1.817 58.208 56.400 -0.014 0.000 0.804 585 E CB -0.217 29.460 29.700 -0.039 0.000 0.740 585 E HN 0.727 nan 8.360 nan 0.000 0.454 586 R N 0.419 120.929 120.500 0.015 0.000 2.119 586 R HA -0.014 4.326 4.340 -0.000 0.000 0.222 586 R C 1.998 178.308 176.300 0.018 0.000 1.088 586 R CA 0.970 57.075 56.100 0.009 0.000 0.984 586 R CB -0.262 30.049 30.300 0.019 0.000 0.884 586 R HN 0.129 nan 8.270 nan 0.000 0.447 587 L N 0.169 121.416 121.223 0.040 0.000 2.477 587 L HA 0.159 4.499 4.340 -0.000 0.000 0.220 587 L C 0.342 177.241 176.870 0.048 0.000 1.106 587 L CA -0.112 54.757 54.840 0.049 0.000 0.851 587 L CB 0.647 42.747 42.059 0.069 0.000 0.994 587 L HN 0.327 nan 8.230 nan 0.000 0.462 588 C N -0.269 119.053 119.300 0.037 0.000 2.955 588 C HA 0.231 4.691 4.460 -0.000 0.000 0.229 588 C C -0.723 174.235 174.990 -0.053 0.000 1.842 588 C CA -1.050 57.975 59.018 0.011 0.000 1.539 588 C CB -0.367 27.398 27.740 0.041 0.000 2.869 588 C HN 0.197 nan 8.230 nan 0.000 0.503 589 P HA -0.247 nan 4.420 nan 0.000 0.218 589 P C 1.432 178.653 177.300 -0.131 0.000 1.150 589 P CA 1.748 64.783 63.100 -0.108 0.000 0.841 589 P CB 0.408 32.063 31.700 -0.074 0.000 0.784 590 Q N -0.276 119.460 119.800 -0.107 0.000 2.224 590 Q HA -0.033 4.307 4.340 -0.000 0.000 0.203 590 Q C 2.293 178.199 176.000 -0.157 0.000 0.970 590 Q CA 0.996 56.730 55.803 -0.116 0.000 0.865 590 Q CB -1.101 27.582 28.738 -0.092 0.000 0.922 590 Q HN 0.246 nan 8.270 nan 0.000 0.445 591 L N -1.136 119.974 121.223 -0.189 0.000 2.056 591 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 591 L C 2.068 178.874 176.870 -0.107 0.000 1.078 591 L CA 0.778 55.498 54.840 -0.201 0.000 0.749 591 L CB -0.354 41.581 42.059 -0.207 0.000 0.901 591 L HN 0.106 nan 8.230 nan 0.000 0.433 592 V N -0.026 119.721 119.914 -0.278 0.000 2.407 592 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 592 V C 2.402 178.344 176.094 -0.254 0.000 1.055 592 V CA 1.732 63.706 62.300 -0.544 0.000 1.049 592 V CB -0.539 30.847 31.823 -0.730 0.000 0.662 592 V HN 0.445 nan 8.190 nan 0.000 0.455 593 K N 0.017 120.309 120.400 -0.180 0.000 2.031 593 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 593 K C 0.837 177.390 176.600 -0.079 0.000 1.049 593 K CA 1.527 57.744 56.287 -0.116 0.000 0.939 593 K CB -0.139 32.302 32.500 -0.098 0.000 0.717 593 K HN 0.457 nan 8.250 nan 0.000 0.438 594 T N 3.067 117.572 114.554 -0.081 0.000 3.444 594 T HA 0.179 4.529 4.350 -0.000 0.000 0.265 594 T C -2.679 171.983 174.700 -0.063 0.000 1.537 594 T CA -1.368 60.696 62.100 -0.060 0.000 1.530 594 T CB 0.904 69.735 68.868 -0.061 0.000 0.958 594 T HN 0.039 nan 8.240 nan 0.000 0.684 595 P HA 0.158 nan 4.420 nan 0.000 0.262 595 P C -2.377 174.908 177.300 -0.025 0.000 1.199 595 P CA -0.873 62.229 63.100 0.003 0.000 0.763 595 P CB 0.165 31.934 31.700 0.115 0.000 0.790 596 P HA 0.043 nan 4.420 nan 0.000 0.272 596 P C 1.262 178.574 177.300 0.021 0.000 1.240 596 P CA -0.050 63.051 63.100 0.002 0.000 0.791 596 P CB 0.480 32.209 31.700 0.049 0.000 0.978 597 G N 0.757 109.575 108.800 0.029 0.000 2.498 597 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 597 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 597 G C 1.500 176.416 174.900 0.027 0.000 1.119 597 G CA 0.742 45.855 45.100 0.022 0.000 0.766 597 G HN 0.657 nan 8.290 nan 0.000 0.552 598 G N 0.087 108.921 108.800 0.056 0.000 2.623 598 G HA2 0.110 4.070 3.960 -0.000 0.000 0.214 598 G HA3 0.110 4.070 3.960 -0.000 0.000 0.214 598 G C 1.517 176.448 174.900 0.052 0.000 1.138 598 G CA 0.773 45.908 45.100 0.059 0.000 0.794 598 G HN 0.390 nan 8.290 nan 0.000 0.535 599 L N -0.911 120.342 121.223 0.050 0.000 2.200 599 L HA 0.548 4.887 4.340 -0.000 0.000 0.200 599 L C 0.172 176.986 176.870 -0.093 0.000 1.072 599 L CA 0.748 55.583 54.840 -0.008 0.000 0.787 599 L CB 0.129 42.170 42.059 -0.029 0.000 0.957 599 L HN 0.101 nan 8.230 nan 0.000 0.459 600 L N 0.378 121.561 121.223 -0.067 0.000 2.436 600 L HA 0.576 4.915 4.340 -0.000 0.000 0.268 600 L C -1.495 175.355 176.870 -0.034 0.000 0.974 600 L CA -0.238 54.559 54.840 -0.072 0.000 0.826 600 L CB 1.653 43.675 42.059 -0.062 0.000 1.291 600 L HN 0.095 nan 8.230 nan 0.000 0.406 601 Q N 2.201 121.978 119.800 -0.038 0.000 2.356 601 Q HA 0.408 4.748 4.340 -0.000 0.000 0.270 601 Q C -0.810 175.177 176.000 -0.022 0.000 1.058 601 Q CA -0.438 55.351 55.803 -0.024 0.000 0.802 601 Q CB 2.280 31.003 28.738 -0.026 0.000 1.303 601 Q HN 0.723 nan 8.270 nan 0.000 0.444 602 S N 0.962 116.656 115.700 -0.009 0.000 2.562 602 S HA 0.295 4.765 4.470 -0.000 0.000 0.281 602 S C -0.287 174.307 174.600 -0.011 0.000 1.333 602 S CA -0.364 57.833 58.200 -0.005 0.000 1.052 602 S CB 0.363 63.568 63.200 0.009 0.000 0.884 602 S HN 0.346 nan 8.310 nan 0.000 0.506 603 V N 5.330 125.234 119.914 -0.017 0.000 2.311 603 V HA 0.234 4.354 4.120 -0.000 0.000 0.275 603 V C -0.058 176.026 176.094 -0.017 0.000 1.022 603 V CA -0.824 61.462 62.300 -0.023 0.000 0.830 603 V CB 1.102 32.903 31.823 -0.037 0.000 1.012 603 V HN 0.921 nan 8.190 nan 0.000 0.452 604 D N 4.132 124.534 120.400 0.003 0.000 2.382 604 D HA 0.130 4.770 4.640 -0.000 0.000 0.259 604 D C 0.850 177.143 176.300 -0.012 0.000 1.224 604 D CA 0.300 54.316 54.000 0.025 0.000 0.894 604 D CB 1.084 41.927 40.800 0.071 0.000 1.127 604 D HN 0.444 nan 8.370 nan 0.000 0.487 605 L N 3.077 124.247 121.223 -0.089 0.000 2.529 605 L HA 0.025 4.365 4.340 -0.000 0.000 0.223 605 L C 1.565 178.360 176.870 -0.125 0.000 1.113 605 L CA -0.013 54.756 54.840 -0.119 0.000 0.861 605 L CB -0.202 41.760 42.059 -0.162 0.000 1.012 605 L HN 0.542 nan 8.230 nan 0.000 0.461 606 H N 0.659 119.725 119.070 -0.007 0.000 2.319 606 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 606 H C -0.450 174.874 175.328 -0.005 0.000 1.097 606 H CA 2.232 58.276 56.048 -0.006 0.000 1.285 606 H CB -1.168 28.591 29.762 -0.005 0.000 1.368 606 H HN 0.278 nan 8.280 nan 0.000 0.495 607 P HA -0.165 nan 4.420 nan 0.000 0.215 607 P C 1.312 178.631 177.300 0.032 0.000 1.153 607 P CA 1.941 65.076 63.100 0.059 0.000 0.853 607 P CB -0.002 31.722 31.700 0.041 0.000 0.788 608 A N -0.081 122.747 122.820 0.013 0.000 1.902 608 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 608 A C 2.398 179.981 177.584 -0.001 0.000 1.181 608 A CA 1.339 53.376 52.037 -0.001 0.000 0.623 608 A CB -1.554 17.437 19.000 -0.014 0.000 0.818 608 A HN 0.116 nan 8.150 nan 0.000 0.443 609 I N -0.447 120.120 120.570 -0.006 0.000 2.226 609 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 609 I C 2.543 178.670 176.117 0.017 0.000 1.100 609 I CA 1.863 63.160 61.300 -0.004 0.000 1.374 609 I CB -0.185 37.803 38.000 -0.019 0.000 1.057 609 I HN 0.404 nan 8.210 nan 0.000 0.413 610 K N 1.434 121.855 120.400 0.034 0.000 2.057 610 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 610 K C 2.205 178.816 176.600 0.019 0.000 1.050 610 K CA 1.467 57.773 56.287 0.033 0.000 0.935 610 K CB -0.113 32.412 32.500 0.041 0.000 0.715 610 K HN 0.269 nan 8.250 nan 0.000 0.439 611 A N 1.696 124.525 122.820 0.016 0.000 1.877 611 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 611 A C 2.131 179.718 177.584 0.006 0.000 1.186 611 A CA 1.368 53.411 52.037 0.010 0.000 0.620 611 A CB -0.733 18.272 19.000 0.008 0.000 0.822 611 A HN 0.358 nan 8.150 nan 0.000 0.443 612 L N -0.829 120.397 121.223 0.004 0.000 2.189 612 L HA -0.181 4.159 4.340 -0.000 0.000 0.214 612 L C 1.257 178.129 176.870 0.004 0.000 1.097 612 L CA 1.137 55.979 54.840 0.002 0.000 0.764 612 L CB -0.445 41.613 42.059 -0.001 0.000 0.900 612 L HN 0.353 nan 8.230 nan 0.000 0.436 613 K N 0.000 120.404 120.400 0.006 0.000 2.780 613 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 613 K CA 0.000 56.291 56.287 0.007 0.000 0.838 613 K CB 0.000 32.506 32.500 0.010 0.000 1.064 613 K HN 0.000 nan 8.250 nan 0.000 0.543