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 2v36_1_B DATA FIRST_RESID 403 DATA SEQUENCE TTHFTVADRW GNVVSYTTTI EQLFGTGIMV PDYGVILNNE LTDFDAIPGG DATA SEQUENCE ANEVQPNKRP LSSMTPTILF KDDKPVLTVG SPGGATIISS VLQTILYHIE DATA SEQUENCE YGMELKAAVE EPRIYTNSMS SYRYEDGVPK XXXXXXXXXX HKFGTSPVDI DATA SEQUENCE GNVQSISIDH ENGTFKGVAD SSRNGAAIGI NLKRK 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 403 T HA 0.000 nan 4.350 nan 0.000 0.228 403 T C 0.000 174.684 174.700 -0.027 0.000 1.109 403 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 403 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 404 T N 0.932 115.484 114.554 -0.004 0.000 2.894 404 T HA 0.562 4.912 4.350 0.000 0.000 0.309 404 T C -2.158 172.590 174.700 0.079 0.000 1.208 404 T CA -0.572 61.544 62.100 0.028 0.000 1.016 404 T CB 1.462 70.333 68.868 0.006 0.000 1.192 404 T HN 0.698 nan 8.240 nan 0.000 0.491 405 H N 3.483 122.565 119.070 0.019 0.000 2.589 405 H HA 0.647 5.203 4.556 0.000 0.000 0.351 405 H C -1.448 173.933 175.328 0.089 0.000 1.074 405 H CA -0.582 55.463 56.048 -0.005 0.000 1.203 405 H CB 1.077 30.827 29.762 -0.021 0.000 1.558 405 H HN 0.608 nan 8.280 nan 0.000 0.522 406 F N 1.188 120.740 119.950 -0.663 0.000 2.664 406 F HA 0.645 5.172 4.527 0.000 0.000 0.317 406 F C -1.101 174.455 175.800 -0.407 0.000 1.108 406 F CA -0.936 56.833 58.000 -0.384 0.000 0.957 406 F CB 2.108 40.973 39.000 -0.225 0.000 1.365 406 F HN 0.398 nan 8.300 nan 0.000 0.475 407 T N 0.723 115.314 114.554 0.061 0.000 2.942 407 T HA 0.690 5.040 4.350 0.000 0.000 0.327 407 T C -2.270 172.484 174.700 0.090 0.000 1.360 407 T CA -0.477 61.632 62.100 0.016 0.000 1.055 407 T CB 1.627 70.514 68.868 0.032 0.000 1.261 407 T HN 0.854 nan 8.240 nan 0.000 0.485 408 V N 2.167 122.117 119.914 0.059 0.000 2.888 408 V HA 0.946 5.066 4.120 0.000 0.000 0.309 408 V C -0.333 175.741 176.094 -0.034 0.000 1.114 408 V CA -0.862 61.447 62.300 0.015 0.000 0.940 408 V CB 1.704 33.565 31.823 0.063 0.000 1.021 408 V HN 1.264 nan 8.190 nan 0.000 0.426 409 A N 2.709 125.440 122.820 -0.149 0.000 2.393 409 A HA 0.920 5.240 4.320 0.000 0.000 0.306 409 A C -1.112 176.238 177.584 -0.390 0.000 1.050 409 A CA -0.522 51.390 52.037 -0.208 0.000 0.724 409 A CB 1.626 20.497 19.000 -0.215 0.000 1.248 409 A HN 0.983 nan 8.150 nan 0.000 0.424 410 D N 0.031 120.319 120.400 -0.186 0.000 2.525 410 D HA 0.358 4.998 4.640 0.000 0.000 0.249 410 D C 0.931 177.136 176.300 -0.157 0.000 1.072 410 D CA -0.726 53.157 54.000 -0.194 0.000 1.067 410 D CB 0.640 41.464 40.800 0.040 0.000 1.282 410 D HN 0.481 nan 8.370 nan 0.000 0.587 411 R N -0.692 119.568 120.500 -0.401 0.000 2.316 411 R HA 0.044 4.384 4.340 0.000 0.000 0.202 411 R C 0.139 176.194 176.300 -0.409 0.000 1.029 411 R CA 0.307 56.148 56.100 -0.431 0.000 1.018 411 R CB -0.165 29.701 30.300 -0.724 0.000 0.888 411 R HN 0.460 nan 8.270 nan 0.000 0.471 412 W N 0.631 121.988 121.300 0.096 0.000 3.239 412 W HA 0.360 5.020 4.660 0.000 0.000 0.368 412 W C 0.619 177.199 176.519 0.101 0.000 1.154 412 W CA 0.149 57.544 57.345 0.085 0.000 1.860 412 W CB 0.653 30.146 29.460 0.055 0.000 1.094 412 W HN 0.487 nan 8.180 nan 0.000 0.643 413 G N 1.291 110.253 108.800 0.271 0.000 2.176 413 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 413 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 413 G C 0.278 175.309 174.900 0.219 0.000 0.979 413 G CA -0.312 44.937 45.100 0.248 0.000 0.641 413 G HN 0.164 nan 8.290 nan 0.000 0.530 414 N N 0.205 119.036 118.700 0.218 0.000 2.492 414 N HA 0.420 5.160 4.740 0.000 0.000 0.260 414 N C -0.180 175.404 175.510 0.123 0.000 1.215 414 N CA 0.529 53.677 53.050 0.164 0.000 0.923 414 N CB 1.923 40.508 38.487 0.164 0.000 1.092 414 N HN 0.210 nan 8.380 nan 0.000 0.448 415 V N 1.978 121.951 119.914 0.098 0.000 2.623 415 V HA 0.328 4.448 4.120 0.000 0.000 0.304 415 V C -0.170 175.954 176.094 0.050 0.000 1.054 415 V CA -0.836 61.503 62.300 0.065 0.000 0.882 415 V CB 2.170 34.022 31.823 0.048 0.000 1.002 415 V HN 0.290 nan 8.190 nan 0.000 0.424 416 V N 3.010 122.945 119.914 0.035 0.000 2.495 416 V HA 0.669 4.789 4.120 0.000 0.000 0.298 416 V C -0.029 176.061 176.094 -0.007 0.000 1.031 416 V CA -0.320 61.989 62.300 0.015 0.000 0.871 416 V CB 1.996 33.842 31.823 0.038 0.000 0.988 416 V HN 0.853 nan 8.190 nan 0.000 0.432 417 S N 4.028 119.717 115.700 -0.018 0.000 2.659 417 S HA 0.664 5.134 4.470 0.000 0.000 0.312 417 S C -1.729 172.854 174.600 -0.028 0.000 1.114 417 S CA -0.412 57.792 58.200 0.008 0.000 1.063 417 S CB 0.651 63.928 63.200 0.130 0.000 0.996 417 S HN 0.619 nan 8.310 nan 0.000 0.478 418 Y N 3.893 123.886 120.300 -0.511 0.000 2.322 418 Y HA 0.472 5.022 4.550 -0.000 0.000 0.324 418 Y C -0.653 174.906 175.900 -0.568 0.000 1.027 418 Y CA -0.908 56.842 58.100 -0.583 0.000 1.179 418 Y CB 1.335 39.229 38.460 -0.943 0.000 1.136 418 Y HN 0.568 nan 8.280 nan 0.000 0.449 419 T N 3.924 118.604 114.554 0.210 0.000 2.859 419 T HA 0.617 4.967 4.350 0.000 0.000 0.281 419 T C -0.413 174.350 174.700 0.105 0.000 1.005 419 T CA -0.534 61.668 62.100 0.170 0.000 1.025 419 T CB 1.786 70.794 68.868 0.234 0.000 0.977 419 T HN 0.605 nan 8.240 nan 0.000 0.458 420 T N 1.000 115.546 114.554 -0.013 0.000 2.932 420 T HA 0.668 5.018 4.350 0.000 0.000 0.318 420 T C -1.372 173.313 174.700 -0.024 0.000 1.265 420 T CA -0.397 61.685 62.100 -0.030 0.000 1.036 420 T CB 2.089 70.828 68.868 -0.216 0.000 1.209 420 T HN 0.750 nan 8.240 nan 0.000 0.484 421 T N 2.097 116.645 114.554 -0.010 0.000 2.802 421 T HA 0.512 4.862 4.350 0.000 0.000 0.311 421 T C -0.086 174.605 174.700 -0.015 0.000 1.405 421 T CA -0.461 61.627 62.100 -0.020 0.000 1.016 421 T CB 0.984 69.841 68.868 -0.018 0.000 1.352 421 T HN 0.733 nan 8.240 nan 0.000 0.498 422 I N 0.230 120.786 120.570 -0.023 0.000 3.936 422 I HA 0.524 4.694 4.170 0.000 0.000 0.330 422 I C 0.761 176.873 176.117 -0.008 0.000 1.509 422 I CA -0.327 60.968 61.300 -0.010 0.000 1.126 422 I CB 0.155 38.154 38.000 -0.002 0.000 1.115 422 I HN 0.632 nan 8.210 nan 0.000 0.424 423 E N 1.516 121.705 120.200 -0.019 0.000 2.842 423 E HA -0.195 4.155 4.350 0.000 0.000 0.353 423 E C -0.267 176.321 176.600 -0.020 0.000 1.387 423 E CA 1.342 57.730 56.400 -0.019 0.000 1.150 423 E CB -1.005 28.688 29.700 -0.012 0.000 1.709 423 E HN 0.561 nan 8.360 nan 0.000 0.544 424 Q N 1.000 120.798 119.800 -0.003 0.000 2.540 424 Q HA 0.182 4.522 4.340 0.000 0.000 0.256 424 Q C 0.174 176.165 176.000 -0.014 0.000 1.084 424 Q CA -0.031 55.774 55.803 0.004 0.000 0.956 424 Q CB -0.090 28.668 28.738 0.033 0.000 1.303 424 Q HN 0.338 nan 8.270 nan 0.000 0.509 425 L N 1.917 123.123 121.223 -0.029 0.000 2.628 425 L HA -0.123 4.217 4.340 0.000 0.000 0.274 425 L C 0.493 177.378 176.870 0.025 0.000 1.209 425 L CA 1.000 55.774 54.840 -0.110 0.000 0.930 425 L CB -0.902 41.092 42.059 -0.109 0.000 1.183 425 L HN 0.585 nan 8.230 nan 0.000 0.492 426 F N 1.190 121.138 119.950 -0.004 0.000 2.973 426 F HA -0.253 4.274 4.527 0.000 0.000 0.299 426 F C 1.635 177.436 175.800 0.002 0.000 0.737 426 F CA 1.099 59.098 58.000 -0.001 0.000 1.151 426 F CB -2.189 36.811 39.000 0.000 0.000 1.440 426 F HN 0.875 nan 8.300 nan 0.000 0.367 427 G N 0.522 109.393 108.800 0.118 0.000 2.611 427 G HA2 -0.429 3.531 3.960 0.000 0.000 0.301 427 G HA3 -0.429 3.531 3.960 0.000 0.000 0.301 427 G C 1.008 175.961 174.900 0.088 0.000 1.233 427 G CA 1.731 46.879 45.100 0.080 0.000 0.993 427 G HN 1.154 nan 8.290 nan 0.000 0.553 428 T N -0.918 113.680 114.554 0.072 0.000 3.072 428 T HA 0.362 4.712 4.350 0.000 0.000 0.266 428 T C 2.682 177.417 174.700 0.060 0.000 1.127 428 T CA 1.834 63.969 62.100 0.059 0.000 1.107 428 T CB -0.113 68.782 68.868 0.046 0.000 0.910 428 T HN 2.777 nan 8.240 nan 0.000 0.513 429 G N 1.375 110.225 108.800 0.084 0.000 2.199 429 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 429 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 429 G C 0.075 174.989 174.900 0.024 0.000 0.982 429 G CA 0.049 45.177 45.100 0.048 0.000 0.632 429 G HN 0.660 nan 8.290 nan 0.000 0.529 430 I N 1.317 121.910 120.570 0.038 0.000 2.496 430 I HA 0.455 4.625 4.170 0.000 0.000 0.285 430 I C 0.679 176.821 176.117 0.041 0.000 1.080 430 I CA 0.014 61.333 61.300 0.031 0.000 1.404 430 I CB 1.313 39.332 38.000 0.032 0.000 1.403 430 I HN 0.292 nan 8.210 nan 0.000 0.539 431 M N 6.846 126.467 119.600 0.036 0.000 2.383 431 M HA 0.414 4.894 4.480 0.000 0.000 0.325 431 M C -1.031 175.304 176.300 0.059 0.000 1.092 431 M CA -0.795 54.534 55.300 0.049 0.000 0.961 431 M CB 1.673 34.296 32.600 0.038 0.000 1.672 431 M HN 0.236 nan 8.290 nan 0.000 0.438 432 V N 7.402 127.363 119.914 0.079 0.000 2.425 432 V HA 0.173 4.293 4.120 0.000 0.000 0.276 432 V C -1.934 174.252 176.094 0.152 0.000 1.017 432 V CA -0.998 61.368 62.300 0.109 0.000 1.062 432 V CB -0.505 31.381 31.823 0.105 0.000 0.997 432 V HN 0.695 nan 8.190 nan 0.000 0.476 433 P HA 0.264 nan 4.420 nan 0.000 0.268 433 P C 0.518 177.861 177.300 0.072 0.000 1.204 433 P CA 1.285 64.432 63.100 0.078 0.000 0.768 433 P CB 0.367 32.098 31.700 0.052 0.000 0.842 434 D N 0.086 120.458 120.400 -0.046 0.000 2.911 434 D HA -0.262 4.378 4.640 0.000 0.000 0.199 434 D C 0.291 176.339 176.300 -0.419 0.000 1.041 434 D CA 1.491 55.340 54.000 -0.250 0.000 1.013 434 D CB -2.670 37.905 40.800 -0.376 0.000 1.093 434 D HN 0.543 nan 8.370 nan 0.000 0.431 435 Y N -1.516 118.788 120.300 0.006 0.000 2.448 435 Y HA 0.451 5.001 4.550 0.000 0.000 0.257 435 Y C 2.572 178.479 175.900 0.010 0.000 1.089 435 Y CA 0.863 58.968 58.100 0.008 0.000 1.245 435 Y CB 1.199 39.665 38.460 0.009 0.000 1.282 435 Y HN 1.074 nan 8.280 nan 0.000 0.529 436 G N 0.756 109.636 108.800 0.133 0.000 2.168 436 G HA2 -0.287 3.673 3.960 0.000 0.000 0.263 436 G HA3 -0.287 3.673 3.960 0.000 0.000 0.263 436 G C -0.088 174.864 174.900 0.087 0.000 0.977 436 G CA 0.383 45.532 45.100 0.083 0.000 0.659 436 G HN 0.122 nan 8.290 nan 0.000 0.533 437 V N 1.879 121.855 119.914 0.103 0.000 2.455 437 V HA 0.428 4.548 4.120 0.000 0.000 0.273 437 V C 1.048 177.185 176.094 0.071 0.000 1.045 437 V CA -0.359 61.987 62.300 0.076 0.000 0.976 437 V CB 1.207 33.066 31.823 0.061 0.000 0.993 437 V HN 0.320 nan 8.190 nan 0.000 0.475 438 I N 6.125 126.740 120.570 0.074 0.000 2.441 438 I HA 0.255 4.425 4.170 0.000 0.000 0.287 438 I C -0.026 176.131 176.117 0.066 0.000 1.049 438 I CA -0.039 61.312 61.300 0.085 0.000 1.381 438 I CB 0.806 38.885 38.000 0.132 0.000 1.409 438 I HN 0.380 nan 8.210 nan 0.000 0.523 439 L N 6.218 127.478 121.223 0.060 0.000 2.292 439 L HA 0.290 4.630 4.340 0.000 0.000 0.284 439 L C 0.235 177.133 176.870 0.046 0.000 1.065 439 L CA -0.829 54.038 54.840 0.046 0.000 0.806 439 L CB 0.786 42.868 42.059 0.039 0.000 1.175 439 L HN 0.678 nan 8.230 nan 0.000 0.431 440 N N 1.167 119.887 118.700 0.034 0.000 2.374 440 N HA -0.071 4.669 4.740 0.000 0.000 0.241 440 N C 0.030 175.559 175.510 0.031 0.000 1.262 440 N CA -0.268 52.799 53.050 0.028 0.000 0.880 440 N CB 0.208 38.704 38.487 0.015 0.000 1.105 440 N HN 0.693 nan 8.380 nan 0.000 0.438 441 N N -1.173 117.543 118.700 0.027 0.000 2.380 441 N HA 0.097 4.837 4.740 0.000 0.000 0.255 441 N C 0.205 175.726 175.510 0.018 0.000 1.158 441 N CA -0.476 52.593 53.050 0.030 0.000 0.878 441 N CB 0.714 39.223 38.487 0.035 0.000 1.138 441 N HN 0.626 nan 8.380 nan 0.000 0.509 442 E N 0.240 120.441 120.200 0.002 0.000 2.209 442 E HA -0.063 4.287 4.350 0.000 0.000 0.196 442 E C 1.144 177.707 176.600 -0.061 0.000 0.993 442 E CA 0.786 57.165 56.400 -0.035 0.000 0.819 442 E CB -0.018 29.652 29.700 -0.049 0.000 0.745 442 E HN 0.356 nan 8.360 nan 0.000 0.477 443 L N 0.277 121.505 121.223 0.008 0.000 2.362 443 L HA -0.081 4.259 4.340 0.000 0.000 0.219 443 L C 2.235 179.198 176.870 0.154 0.000 1.134 443 L CA 1.888 56.787 54.840 0.099 0.000 0.807 443 L CB -1.512 40.684 42.059 0.229 0.000 0.927 443 L HN 0.299 nan 8.230 nan 0.000 0.447 444 T N -5.261 109.340 114.554 0.080 0.000 3.113 444 T HA -0.100 4.250 4.350 0.000 0.000 0.263 444 T C 1.378 176.108 174.700 0.051 0.000 1.143 444 T CA 0.653 62.801 62.100 0.081 0.000 1.090 444 T CB -0.240 68.661 68.868 0.056 0.000 0.922 444 T HN 0.132 nan 8.240 nan 0.000 0.521 445 D N 0.391 120.777 120.400 -0.023 0.000 2.348 445 D HA 0.164 4.804 4.640 0.000 0.000 0.216 445 D C 0.133 176.405 176.300 -0.045 0.000 0.970 445 D CA 0.059 54.020 54.000 -0.065 0.000 0.889 445 D CB -0.332 40.384 40.800 -0.139 0.000 0.912 445 D HN 0.376 nan 8.370 nan 0.000 0.524 446 F N 1.542 121.499 119.950 0.012 0.000 2.490 446 F HA 0.063 4.590 4.527 -0.000 0.000 0.336 446 F C 1.223 177.029 175.800 0.011 0.000 1.178 446 F CA -0.525 57.481 58.000 0.011 0.000 1.301 446 F CB 0.321 39.327 39.000 0.010 0.000 1.175 446 F HN -0.253 nan 8.300 nan 0.000 0.593 447 D N 1.177 121.731 120.400 0.257 0.000 2.455 447 D HA 0.153 4.793 4.640 0.000 0.000 0.241 447 D C 0.783 177.142 176.300 0.099 0.000 1.138 447 D CA 0.358 54.437 54.000 0.130 0.000 0.877 447 D CB 1.157 42.011 40.800 0.089 0.000 1.187 447 D HN 0.593 nan 8.370 nan 0.000 0.451 448 A N 3.457 126.320 122.820 0.070 0.000 1.929 448 A HA -0.033 4.287 4.320 0.000 0.000 0.216 448 A C 1.155 178.750 177.584 0.019 0.000 1.176 448 A CA 0.644 52.708 52.037 0.046 0.000 0.628 448 A CB -0.097 18.927 19.000 0.041 0.000 0.816 448 A HN 0.609 nan 8.150 nan 0.000 0.444 449 I N 2.094 122.676 120.570 0.019 0.000 2.312 449 I HA 0.256 4.426 4.170 0.000 0.000 0.290 449 I C -2.071 174.046 176.117 -0.000 0.000 1.008 449 I CA -2.180 59.123 61.300 0.006 0.000 1.226 449 I CB 1.573 39.578 38.000 0.010 0.000 1.371 449 I HN 0.176 nan 8.210 nan 0.000 0.468 450 P HA 0.372 nan 4.420 nan 0.000 0.276 450 P C 0.505 177.794 177.300 -0.018 0.000 1.261 450 P CA 0.061 63.143 63.100 -0.031 0.000 0.800 450 P CB 1.598 33.268 31.700 -0.051 0.000 1.066 451 G N -1.155 107.633 108.800 -0.019 0.000 3.031 451 G HA2 0.151 4.111 3.960 0.000 0.000 0.198 451 G HA3 0.151 4.111 3.960 0.000 0.000 0.198 451 G C 0.359 175.260 174.900 0.000 0.000 1.242 451 G CA 0.490 45.585 45.100 -0.009 0.000 0.878 451 G HN 1.150 nan 8.290 nan 0.000 0.493 452 G N 0.127 108.933 108.800 0.010 0.000 3.313 452 G HA2 0.370 4.330 3.960 0.000 0.000 0.563 452 G HA3 0.370 4.330 3.960 0.000 0.000 0.563 452 G C 1.081 175.998 174.900 0.029 0.000 1.037 452 G CA 0.809 45.922 45.100 0.021 0.000 0.848 452 G HN 2.004 nan 8.290 nan 0.000 0.416 453 A N 2.109 124.950 122.820 0.036 0.000 1.948 453 A HA -0.133 4.187 4.320 0.000 0.000 0.220 453 A C 1.937 179.569 177.584 0.079 0.000 1.177 453 A CA 2.085 54.150 52.037 0.046 0.000 0.636 453 A CB -0.113 18.911 19.000 0.040 0.000 0.815 453 A HN 1.102 nan 8.150 nan 0.000 0.449 454 N N 0.238 118.998 118.700 0.100 0.000 2.320 454 N HA 0.036 4.776 4.740 0.000 0.000 0.237 454 N C -0.143 175.507 175.510 0.233 0.000 1.129 454 N CA -0.031 53.131 53.050 0.186 0.000 0.854 454 N CB 0.082 38.657 38.487 0.147 0.000 1.083 454 N HN 0.766 nan 8.380 nan 0.000 0.504 455 E N -0.135 120.117 120.200 0.087 0.000 2.404 455 E HA 0.047 4.397 4.350 0.000 0.000 0.261 455 E C -0.178 176.216 176.600 -0.344 0.000 1.074 455 E CA -0.473 55.899 56.400 -0.047 0.000 0.917 455 E CB 1.058 30.716 29.700 -0.069 0.000 0.965 455 E HN -0.170 nan 8.360 nan 0.000 0.433 456 V N 2.749 122.271 119.914 -0.654 0.000 2.599 456 V HA -0.014 4.106 4.120 0.000 0.000 0.300 456 V C 0.245 175.946 176.094 -0.655 0.000 1.034 456 V CA 0.422 61.976 62.300 -1.244 0.000 1.115 456 V CB 0.433 31.832 31.823 -0.707 0.000 0.934 456 V HN 0.648 nan 8.190 nan 0.000 0.485 457 Q N 4.598 124.042 119.800 -0.593 0.000 2.379 457 Q HA 0.439 4.779 4.340 0.000 0.000 0.278 457 Q C -2.701 173.221 176.000 -0.130 0.000 1.068 457 Q CA -1.926 53.734 55.803 -0.237 0.000 0.816 457 Q CB 2.305 30.973 28.738 -0.117 0.000 1.387 457 Q HN 0.425 nan 8.270 nan 0.000 0.413 458 P HA 0.012 nan 4.420 nan 0.000 0.265 458 P C 0.266 177.579 177.300 0.022 0.000 1.193 458 P CA 0.399 63.490 63.100 -0.014 0.000 0.765 458 P CB 0.451 32.142 31.700 -0.015 0.000 0.823 459 N N -0.688 118.043 118.700 0.053 0.000 2.863 459 N HA -0.213 4.527 4.740 0.000 0.000 0.245 459 N C -0.088 175.479 175.510 0.096 0.000 1.001 459 N CA 1.441 54.529 53.050 0.064 0.000 0.901 459 N CB -1.096 37.414 38.487 0.038 0.000 1.124 459 N HN 0.550 nan 8.380 nan 0.000 0.582 460 K N 0.559 121.050 120.400 0.151 0.000 2.118 460 K HA 0.358 4.678 4.320 0.000 0.000 0.264 460 K C -0.370 176.422 176.600 0.321 0.000 1.000 460 K CA -0.524 55.903 56.287 0.233 0.000 0.929 460 K CB 0.570 33.228 32.500 0.263 0.000 1.021 460 K HN 0.137 nan 8.250 nan 0.000 0.463 461 R N 3.268 123.873 120.500 0.175 0.000 2.312 461 R HA 0.283 4.623 4.340 0.000 0.000 0.311 461 R C -2.182 173.957 176.300 -0.269 0.000 1.004 461 R CA -1.877 54.218 56.100 -0.008 0.000 0.902 461 R CB 0.946 31.231 30.300 -0.025 0.000 1.073 461 R HN 0.523 nan 8.270 nan 0.000 0.457 462 P HA -0.038 nan 4.420 nan 0.000 0.271 462 P C -0.488 176.544 177.300 -0.447 0.000 1.216 462 P CA -0.485 61.883 63.100 -1.220 0.000 0.776 462 P CB 0.685 31.610 31.700 -1.293 0.000 0.881 463 L N 2.405 123.466 121.223 -0.269 0.000 2.540 463 L HA 0.098 4.438 4.340 0.000 0.000 0.276 463 L C 0.480 177.285 176.870 -0.109 0.000 1.212 463 L CA 0.999 55.772 54.840 -0.112 0.000 0.893 463 L CB -0.044 41.993 42.059 -0.037 0.000 1.138 463 L HN 0.406 nan 8.230 nan 0.000 0.491 464 S N 1.585 117.241 115.700 -0.072 0.000 2.537 464 S HA 0.495 4.965 4.470 0.000 0.000 0.301 464 S C 0.741 175.323 174.600 -0.031 0.000 1.092 464 S CA -0.129 58.038 58.200 -0.056 0.000 1.048 464 S CB 1.413 64.585 63.200 -0.046 0.000 1.053 464 S HN 0.807 nan 8.310 nan 0.000 0.501 465 S N 3.710 119.394 115.700 -0.027 0.000 2.575 465 S HA 0.286 4.756 4.470 0.000 0.000 0.215 465 S C 0.557 175.146 174.600 -0.018 0.000 0.966 465 S CA -0.276 57.913 58.200 -0.017 0.000 0.911 465 S CB -0.479 62.711 63.200 -0.017 0.000 0.780 465 S HN 0.714 nan 8.310 nan 0.000 0.514 466 M N 2.572 122.163 119.600 -0.015 0.000 2.252 466 M HA 0.117 4.597 4.480 0.000 0.000 0.348 466 M C -0.369 175.929 176.300 -0.004 0.000 1.334 466 M CA 0.599 55.896 55.300 -0.004 0.000 1.071 466 M CB 0.298 32.909 32.600 0.018 0.000 1.763 466 M HN 0.082 nan 8.290 nan 0.000 0.452 467 T N 3.291 117.834 114.554 -0.018 0.000 3.732 467 T HA 0.279 4.629 4.350 0.000 0.000 0.234 467 T C -2.520 172.155 174.700 -0.042 0.000 1.146 467 T CA -1.011 61.074 62.100 -0.025 0.000 1.454 467 T CB -0.077 68.771 68.868 -0.033 0.000 0.910 467 T HN 0.439 nan 8.240 nan 0.000 0.640 468 P HA 0.354 nan 4.420 nan 0.000 0.271 468 P C -0.514 176.811 177.300 0.042 0.000 1.216 468 P CA 0.170 63.302 63.100 0.054 0.000 0.771 468 P CB 0.893 32.695 31.700 0.170 0.000 0.864 469 T N 3.348 117.923 114.554 0.036 0.000 2.909 469 T HA 0.617 4.967 4.350 0.000 0.000 0.299 469 T C -0.227 174.511 174.700 0.063 0.000 1.073 469 T CA -0.373 61.755 62.100 0.046 0.000 0.999 469 T CB 1.052 69.928 68.868 0.014 0.000 1.098 469 T HN 0.239 nan 8.240 nan 0.000 0.477 470 I N 2.606 123.234 120.570 0.096 0.000 2.499 470 I HA 0.409 4.579 4.170 0.000 0.000 0.288 470 I C -1.281 174.885 176.117 0.082 0.000 1.048 470 I CA -0.912 60.410 61.300 0.037 0.000 1.062 470 I CB 1.828 39.831 38.000 0.005 0.000 1.238 470 I HN 0.280 nan 8.210 nan 0.000 0.426 471 L N 6.109 127.323 121.223 -0.014 0.000 2.343 471 L HA 0.544 4.884 4.340 0.000 0.000 0.275 471 L C -0.794 176.028 176.870 -0.081 0.000 1.056 471 L CA 0.129 55.015 54.840 0.077 0.000 0.804 471 L CB 0.916 43.018 42.059 0.071 0.000 1.203 471 L HN 0.289 nan 8.230 nan 0.000 0.440 472 F N 1.485 121.467 119.950 0.053 0.000 2.546 472 F HA 0.635 5.162 4.527 -0.000 0.000 0.320 472 F C -0.101 175.724 175.800 0.041 0.000 1.076 472 F CA -0.883 57.149 58.000 0.054 0.000 0.928 472 F CB 2.026 41.048 39.000 0.036 0.000 1.189 472 F HN 0.207 nan 8.300 nan 0.000 0.465 473 K N 1.675 122.197 120.400 0.203 0.000 2.471 473 K HA 0.343 4.663 4.320 0.000 0.000 0.252 473 K C -1.130 175.532 176.600 0.102 0.000 0.938 473 K CA -0.491 55.871 56.287 0.125 0.000 0.796 473 K CB 0.890 33.442 32.500 0.086 0.000 1.161 473 K HN 0.539 nan 8.250 nan 0.000 0.425 474 D N 4.613 125.056 120.400 0.072 0.000 2.704 474 D HA -0.206 4.434 4.640 0.000 0.000 0.232 474 D C -0.706 175.622 176.300 0.045 0.000 1.183 474 D CA 1.624 55.648 54.000 0.040 0.000 0.647 474 D CB -0.724 40.085 40.800 0.016 0.000 1.013 474 D HN 0.879 nan 8.370 nan 0.000 0.415 475 D N -2.078 118.372 120.400 0.084 0.000 3.006 475 D HA -0.225 4.415 4.640 0.000 0.000 0.208 475 D C 0.205 176.647 176.300 0.237 0.000 1.116 475 D CA 1.388 55.447 54.000 0.099 0.000 0.998 475 D CB -0.763 40.048 40.800 0.018 0.000 1.124 475 D HN 0.520 nan 8.370 nan 0.000 0.413 476 K N 0.738 121.270 120.400 0.219 0.000 2.207 476 K HA 0.428 4.748 4.320 0.000 0.000 0.255 476 K C -2.508 174.178 176.600 0.144 0.000 0.941 476 K CA -1.694 54.675 56.287 0.135 0.000 0.825 476 K CB 2.095 34.402 32.500 -0.322 0.000 1.119 476 K HN -0.152 nan 8.250 nan 0.000 0.430 477 P HA -0.047 nan 4.420 nan 0.000 0.271 477 P C 0.316 177.560 177.300 -0.092 0.000 1.220 477 P CA -0.102 62.638 63.100 -0.600 0.000 0.768 477 P CB 0.919 32.315 31.700 -0.507 0.000 0.848 478 V N 1.100 120.927 119.914 -0.146 0.000 3.562 478 V HA 0.398 4.518 4.120 0.000 0.000 0.270 478 V C 0.175 176.251 176.094 -0.029 0.000 1.418 478 V CA 0.224 62.511 62.300 -0.023 0.000 1.033 478 V CB 0.140 31.991 31.823 0.046 0.000 0.820 478 V HN 0.315 nan 8.190 nan 0.000 0.441 479 L N 2.017 123.204 121.223 -0.059 0.000 2.526 479 L HA 0.778 5.118 4.340 0.000 0.000 0.263 479 L C -0.450 176.403 176.870 -0.028 0.000 0.943 479 L CA 0.358 55.194 54.840 -0.007 0.000 0.859 479 L CB 2.151 44.246 42.059 0.061 0.000 1.313 479 L HN 0.414 nan 8.230 nan 0.000 0.406 480 T N 1.704 116.259 114.554 0.002 0.000 2.859 480 T HA 0.895 5.245 4.350 0.000 0.000 0.281 480 T C -0.713 174.012 174.700 0.042 0.000 1.005 480 T CA -0.658 61.459 62.100 0.029 0.000 1.025 480 T CB 1.615 70.521 68.868 0.063 0.000 0.977 480 T HN 0.442 nan 8.240 nan 0.000 0.458 481 V N 1.436 121.364 119.914 0.023 0.000 2.888 481 V HA 0.937 5.057 4.120 0.000 0.000 0.309 481 V C 0.408 176.351 176.094 -0.252 0.000 1.114 481 V CA -0.413 61.855 62.300 -0.053 0.000 0.940 481 V CB 1.799 33.593 31.823 -0.048 0.000 1.021 481 V HN 1.471 nan 8.190 nan 0.000 0.426 482 G N 1.385 109.840 108.800 -0.575 0.000 2.523 482 G HA2 0.697 4.657 3.960 0.000 0.000 0.291 482 G HA3 0.697 4.657 3.960 0.000 0.000 0.291 482 G C -1.479 173.001 174.900 -0.699 0.000 1.450 482 G CA -0.077 44.345 45.100 -1.130 0.000 0.790 482 G HN 0.937 nan 8.290 nan 0.000 0.496 483 S N -0.077 115.386 115.700 -0.396 0.000 2.552 483 S HA 0.821 5.291 4.470 0.000 0.000 0.272 483 S C -2.950 171.626 174.600 -0.040 0.000 1.150 483 S CA -0.748 57.384 58.200 -0.112 0.000 0.849 483 S CB 2.469 65.613 63.200 -0.093 0.000 1.113 483 S HN 0.569 nan 8.310 nan 0.000 0.458 484 P HA 0.592 nan 4.420 nan 0.000 0.293 484 P C 0.252 177.521 177.300 -0.051 0.000 1.304 484 P CA 0.220 63.309 63.100 -0.019 0.000 0.767 484 P CB 0.673 32.366 31.700 -0.011 0.000 1.247 485 G N -2.459 106.301 108.800 -0.066 0.000 2.165 485 G HA2 0.233 4.193 3.960 0.000 0.000 0.144 485 G HA3 0.233 4.193 3.960 0.000 0.000 0.144 485 G C 0.546 175.368 174.900 -0.131 0.000 1.049 485 G CA 0.382 45.420 45.100 -0.102 0.000 0.741 485 G HN 0.845 nan 8.290 nan 0.000 0.493 486 G N 0.457 109.200 108.800 -0.094 0.000 2.634 486 G HA2 0.054 4.014 3.960 0.000 0.000 0.309 486 G HA3 0.054 4.014 3.960 0.000 0.000 0.309 486 G C 1.703 176.546 174.900 -0.095 0.000 1.265 486 G CA 2.479 47.527 45.100 -0.086 0.000 0.998 486 G HN 1.904 nan 8.290 nan 0.000 0.551 487 A N -0.975 121.785 122.820 -0.099 0.000 2.019 487 A HA 0.112 4.432 4.320 0.000 0.000 0.219 487 A C 2.652 180.174 177.584 -0.103 0.000 1.164 487 A CA 3.492 55.504 52.037 -0.042 0.000 0.644 487 A CB -1.108 17.936 19.000 0.074 0.000 0.805 487 A HN 2.217 nan 8.150 nan 0.000 0.449 488 T N -2.037 112.278 114.554 -0.398 0.000 3.051 488 T HA 0.010 4.360 4.350 0.000 0.000 0.269 488 T C 1.643 176.268 174.700 -0.124 0.000 1.127 488 T CA 1.034 62.863 62.100 -0.451 0.000 1.107 488 T CB -0.698 67.787 68.868 -0.638 0.000 0.898 488 T HN 0.392 nan 8.240 nan 0.000 0.517 489 I N 1.975 122.491 120.570 -0.090 0.000 2.151 489 I HA -0.168 4.002 4.170 0.000 0.000 0.243 489 I C 2.579 178.679 176.117 -0.029 0.000 1.080 489 I CA 2.019 63.283 61.300 -0.059 0.000 1.339 489 I CB -0.468 37.499 38.000 -0.055 0.000 1.039 489 I HN 0.402 nan 8.210 nan 0.000 0.409 490 I N -1.847 118.723 120.570 -0.000 0.000 2.361 490 I HA -0.198 3.972 4.170 0.000 0.000 0.251 490 I C 2.504 178.634 176.117 0.023 0.000 1.133 490 I CA 1.447 62.752 61.300 0.009 0.000 1.413 490 I CB -0.550 37.462 38.000 0.020 0.000 1.073 490 I HN 0.028 nan 8.210 nan 0.000 0.424 491 S N 1.214 116.952 115.700 0.064 0.000 2.368 491 S HA -0.136 4.334 4.470 0.000 0.000 0.225 491 S C 2.174 176.802 174.600 0.048 0.000 1.030 491 S CA 1.770 60.022 58.200 0.087 0.000 0.999 491 S CB -0.305 63.019 63.200 0.205 0.000 0.844 491 S HN 0.565 nan 8.310 nan 0.000 0.459 492 S N 1.053 116.769 115.700 0.025 0.000 2.355 492 S HA -0.054 4.416 4.470 0.000 0.000 0.222 492 S C 2.057 176.652 174.600 -0.008 0.000 1.031 492 S CA 1.081 59.289 58.200 0.012 0.000 0.993 492 S CB -0.374 62.819 63.200 -0.012 0.000 0.859 492 S HN 0.324 nan 8.310 nan 0.000 0.453 493 V N 2.004 121.900 119.914 -0.030 0.000 2.295 493 V HA -0.134 3.986 4.120 0.000 0.000 0.246 493 V C 2.271 178.345 176.094 -0.032 0.000 1.049 493 V CA 1.547 63.821 62.300 -0.044 0.000 1.024 493 V CB -0.731 31.055 31.823 -0.062 0.000 0.648 493 V HN 0.362 nan 8.190 nan 0.000 0.447 494 L N 0.159 121.365 121.223 -0.029 0.000 1.989 494 L HA -0.248 4.092 4.340 0.000 0.000 0.211 494 L C 2.477 179.286 176.870 -0.103 0.000 1.071 494 L CA 2.077 56.890 54.840 -0.045 0.000 0.749 494 L CB -0.771 41.270 42.059 -0.031 0.000 0.890 494 L HN 0.346 nan 8.230 nan 0.000 0.431 495 Q N -1.359 118.369 119.800 -0.120 0.000 2.079 495 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 495 Q C 1.998 177.818 176.000 -0.300 0.000 0.974 495 Q CA 2.168 57.786 55.803 -0.308 0.000 0.840 495 Q CB -0.309 28.361 28.738 -0.113 0.000 0.898 495 Q HN 0.572 nan 8.270 nan 0.000 0.430 496 T N 1.329 115.862 114.554 -0.034 0.000 2.665 496 T HA -0.179 4.171 4.350 0.000 0.000 0.268 496 T C 1.845 176.585 174.700 0.066 0.000 1.035 496 T CA 1.286 63.424 62.100 0.064 0.000 1.151 496 T CB -0.254 68.639 68.868 0.042 0.000 0.862 496 T HN 0.207 nan 8.240 nan 0.000 0.438 497 I N 0.289 120.870 120.570 0.018 0.000 2.179 497 I HA -0.137 4.033 4.170 0.000 0.000 0.242 497 I C 2.182 178.321 176.117 0.036 0.000 1.088 497 I CA 0.757 62.089 61.300 0.054 0.000 1.357 497 I CB -0.349 37.666 38.000 0.025 0.000 1.051 497 I HN 0.142 nan 8.210 nan 0.000 0.409 498 L N 0.011 121.189 121.223 -0.076 0.000 1.990 498 L HA -0.254 4.087 4.340 0.000 0.000 0.213 498 L C 2.505 179.424 176.870 0.081 0.000 1.072 498 L CA 2.092 56.880 54.840 -0.085 0.000 0.755 498 L CB -1.399 40.505 42.059 -0.258 0.000 0.889 498 L HN 0.200 nan 8.230 nan 0.000 0.432 499 Y N -1.605 118.820 120.300 0.208 0.000 2.200 499 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 499 Y C 2.822 178.861 175.900 0.231 0.000 1.137 499 Y CA 1.483 59.709 58.100 0.210 0.000 1.163 499 Y CB -1.063 37.441 38.460 0.074 0.000 0.988 499 Y HN 0.378 nan 8.280 nan 0.000 0.518 500 H N -0.655 118.541 119.070 0.209 0.000 2.363 500 H HA -0.095 4.461 4.556 0.000 0.000 0.301 500 H C 1.614 177.007 175.328 0.109 0.000 1.074 500 H CA 1.439 57.569 56.048 0.136 0.000 1.354 500 H CB 0.291 30.107 29.762 0.089 0.000 1.397 500 H HN 0.128 nan 8.280 nan 0.000 0.516 501 I N 0.912 121.500 120.570 0.029 0.000 2.368 501 I HA -0.103 4.067 4.170 0.000 0.000 0.238 501 I C 2.305 178.406 176.117 -0.027 0.000 1.076 501 I CA 0.835 62.097 61.300 -0.063 0.000 1.397 501 I CB -1.213 36.773 38.000 -0.024 0.000 1.141 501 I HN 0.268 nan 8.210 nan 0.000 0.430 502 E N 0.055 120.258 120.200 0.005 0.000 2.047 502 E HA -0.198 4.152 4.350 0.000 0.000 0.191 502 E C 1.952 178.473 176.600 -0.130 0.000 0.987 502 E CA 1.339 57.690 56.400 -0.081 0.000 0.799 502 E CB -0.134 29.489 29.700 -0.129 0.000 0.752 502 E HN 0.460 nan 8.360 nan 0.000 0.449 503 Y N -0.134 120.211 120.300 0.075 0.000 2.490 503 Y HA 0.143 4.693 4.550 -0.000 0.000 0.281 503 Y C 1.481 177.416 175.900 0.059 0.000 1.174 503 Y CA 0.450 58.604 58.100 0.091 0.000 1.295 503 Y CB 0.522 39.084 38.460 0.170 0.000 1.062 503 Y HN 0.095 nan 8.280 nan 0.000 0.522 504 G N 1.087 109.967 108.800 0.134 0.000 2.321 504 G HA2 -0.354 3.606 3.960 0.000 0.000 0.287 504 G HA3 -0.354 3.606 3.960 0.000 0.000 0.287 504 G C 0.191 175.152 174.900 0.102 0.000 1.018 504 G CA 0.137 45.269 45.100 0.052 0.000 0.855 504 G HN 0.293 nan 8.290 nan 0.000 0.507 505 M N 0.197 119.907 119.600 0.183 0.000 2.243 505 M HA 0.385 4.865 4.480 0.000 0.000 0.341 505 M C 0.943 177.395 176.300 0.253 0.000 1.130 505 M CA -0.384 55.025 55.300 0.182 0.000 1.162 505 M CB 0.526 33.231 32.600 0.175 0.000 1.497 505 M HN 0.452 nan 8.290 nan 0.000 0.456 506 E N 1.853 122.157 120.200 0.172 0.000 2.408 506 E HA 0.005 4.355 4.350 0.000 0.000 0.259 506 E C 0.295 176.973 176.600 0.129 0.000 1.110 506 E CA -0.323 56.186 56.400 0.182 0.000 0.929 506 E CB 0.448 30.206 29.700 0.096 0.000 0.971 506 E HN 0.608 nan 8.360 nan 0.000 0.438 507 L N 1.663 122.883 121.223 -0.005 0.000 2.012 507 L HA -0.136 4.204 4.340 0.000 0.000 0.210 507 L C 2.060 178.872 176.870 -0.096 0.000 1.073 507 L CA 2.400 57.090 54.840 -0.250 0.000 0.748 507 L CB -0.805 41.036 42.059 -0.364 0.000 0.891 507 L HN 0.757 nan 8.230 nan 0.000 0.431 508 K N 0.009 120.383 120.400 -0.044 0.000 2.057 508 K HA -0.087 4.233 4.320 0.000 0.000 0.207 508 K C 1.990 178.585 176.600 -0.008 0.000 1.049 508 K CA 1.692 57.966 56.287 -0.022 0.000 0.931 508 K CB -0.685 31.807 32.500 -0.014 0.000 0.714 508 K HN 0.420 nan 8.250 nan 0.000 0.440 509 A N 0.523 123.345 122.820 0.003 0.000 1.902 509 A HA -0.071 4.249 4.320 0.000 0.000 0.217 509 A C 2.388 179.975 177.584 0.005 0.000 1.181 509 A CA 2.128 54.163 52.037 -0.002 0.000 0.623 509 A CB -1.107 17.896 19.000 0.006 0.000 0.818 509 A HN 0.442 nan 8.150 nan 0.000 0.443 510 A N -0.602 122.254 122.820 0.060 0.000 1.877 510 A HA -0.020 4.300 4.320 0.000 0.000 0.216 510 A C 2.224 179.887 177.584 0.131 0.000 1.186 510 A CA 1.818 53.944 52.037 0.148 0.000 0.620 510 A CB -0.992 18.131 19.000 0.206 0.000 0.822 510 A HN 0.416 nan 8.150 nan 0.000 0.443 511 V N 0.365 120.312 119.914 0.055 0.000 2.407 511 V HA -0.182 3.938 4.120 0.000 0.000 0.248 511 V C 2.259 178.374 176.094 0.035 0.000 1.055 511 V CA 2.062 64.387 62.300 0.042 0.000 1.049 511 V CB -0.626 31.200 31.823 0.006 0.000 0.662 511 V HN 0.522 nan 8.190 nan 0.000 0.455 512 E N -0.229 119.976 120.200 0.007 0.000 2.442 512 E HA -0.001 4.349 4.350 0.000 0.000 0.195 512 E C 0.932 177.507 176.600 -0.043 0.000 1.030 512 E CA -0.092 56.299 56.400 -0.014 0.000 0.869 512 E CB -0.064 29.622 29.700 -0.022 0.000 0.857 512 E HN 0.617 nan 8.360 nan 0.000 0.505 513 E N 2.490 122.642 120.200 -0.079 0.000 2.480 513 E HA 0.012 4.362 4.350 0.000 0.000 0.258 513 E C -2.453 174.077 176.600 -0.118 0.000 0.984 513 E CA -1.979 54.289 56.400 -0.221 0.000 0.930 513 E CB 0.480 29.826 29.700 -0.591 0.000 0.936 513 E HN -0.180 nan 8.360 nan 0.000 0.466 514 P HA -0.011 nan 4.420 nan 0.000 0.262 514 P C -0.766 176.564 177.300 0.050 0.000 1.182 514 P CA 0.552 63.641 63.100 -0.018 0.000 0.761 514 P CB 0.516 32.201 31.700 -0.025 0.000 0.795 515 R N 2.540 123.106 120.500 0.109 0.000 2.758 515 R HA 0.741 5.081 4.340 0.000 0.000 0.265 515 R C 0.275 176.692 176.300 0.195 0.000 1.016 515 R CA -0.980 55.223 56.100 0.172 0.000 1.040 515 R CB 1.106 31.497 30.300 0.152 0.000 1.152 515 R HN 0.491 nan 8.270 nan 0.000 0.503 516 I N -1.985 118.722 120.570 0.230 0.000 3.002 516 I HA 0.608 4.778 4.170 0.000 0.000 0.310 516 I C -1.400 174.910 176.117 0.321 0.000 1.087 516 I CA -1.155 60.335 61.300 0.317 0.000 1.017 516 I CB 2.181 40.392 38.000 0.352 0.000 1.226 516 I HN 0.590 nan 8.210 nan 0.000 0.443 517 Y N 1.616 122.021 120.300 0.176 0.000 2.479 517 Y HA 0.746 5.296 4.550 0.000 0.000 0.338 517 Y C -1.652 174.218 175.900 -0.050 0.000 1.055 517 Y CA -0.264 57.868 58.100 0.054 0.000 1.023 517 Y CB 2.406 40.887 38.460 0.035 0.000 1.287 517 Y HN 0.800 nan 8.280 nan 0.000 0.447 518 T N 3.894 117.893 114.554 -0.924 0.000 3.172 518 T HA 0.216 4.566 4.350 0.000 0.000 0.320 518 T C -0.234 173.855 174.700 -1.018 0.000 1.085 518 T CA -0.727 60.675 62.100 -1.164 0.000 1.052 518 T CB 0.908 69.116 68.868 -1.099 0.000 1.107 518 T HN 0.807 nan 8.240 nan 0.000 0.458 519 N N 0.561 118.709 118.700 -0.921 0.000 2.236 519 N HA 0.259 4.999 4.740 0.000 0.000 0.196 519 N C 0.451 175.798 175.510 -0.272 0.000 1.114 519 N CA -0.359 52.427 53.050 -0.440 0.000 0.859 519 N CB 0.560 38.935 38.487 -0.187 0.000 0.982 519 N HN 0.630 nan 8.380 nan 0.000 0.493 520 S N -1.535 113.968 115.700 -0.327 0.000 2.636 520 S HA 0.223 4.693 4.470 0.000 0.000 0.266 520 S C 0.253 174.739 174.600 -0.190 0.000 1.147 520 S CA -0.839 57.247 58.200 -0.189 0.000 0.815 520 S CB 0.739 63.882 63.200 -0.094 0.000 1.119 520 S HN -0.137 nan 8.310 nan 0.000 0.470 521 M N 1.891 121.468 119.600 -0.039 0.000 2.539 521 M HA 0.027 4.507 4.480 0.000 0.000 0.261 521 M C 1.687 178.084 176.300 0.163 0.000 1.069 521 M CA 1.532 56.892 55.300 0.100 0.000 1.081 521 M CB -1.625 31.014 32.600 0.066 0.000 1.412 521 M HN 0.911 nan 8.290 nan 0.000 0.482 522 S N -2.596 113.147 115.700 0.072 0.000 2.568 522 S HA 0.248 4.718 4.470 0.000 0.000 0.232 522 S C 0.541 175.199 174.600 0.096 0.000 0.975 522 S CA -0.459 57.794 58.200 0.087 0.000 0.949 522 S CB 0.286 63.514 63.200 0.048 0.000 0.829 522 S HN 0.193 nan 8.310 nan 0.000 0.479 523 S N 0.510 116.245 115.700 0.060 0.000 2.609 523 S HA 0.637 5.107 4.470 0.000 0.000 0.250 523 S C -1.953 172.543 174.600 -0.173 0.000 1.112 523 S CA -0.429 57.774 58.200 0.004 0.000 1.102 523 S CB 0.408 63.590 63.200 -0.030 0.000 1.124 523 S HN 0.406 nan 8.310 nan 0.000 0.460 524 Y N 2.311 122.569 120.300 -0.071 0.000 2.492 524 Y HA 0.677 5.228 4.550 0.000 0.000 0.346 524 Y C 0.266 176.251 175.900 0.142 0.000 0.997 524 Y CA -0.844 57.177 58.100 -0.132 0.000 1.025 524 Y CB 1.922 40.127 38.460 -0.426 0.000 1.263 524 Y HN 0.494 nan 8.280 nan 0.000 0.454 525 R N 2.087 122.842 120.500 0.425 0.000 2.651 525 R HA 0.587 4.927 4.340 0.000 0.000 0.278 525 R C -1.944 174.697 176.300 0.569 0.000 1.010 525 R CA -1.167 55.188 56.100 0.426 0.000 0.896 525 R CB 2.640 33.135 30.300 0.325 0.000 1.211 525 R HN 0.687 nan 8.270 nan 0.000 0.456 526 Y N -1.527 118.954 120.300 0.303 0.000 2.571 526 Y HA 0.519 5.069 4.550 0.000 0.000 0.341 526 Y C -0.906 175.053 175.900 0.100 0.000 1.076 526 Y CA -1.251 56.964 58.100 0.191 0.000 1.029 526 Y CB 1.406 39.916 38.460 0.083 0.000 1.308 526 Y HN 0.411 nan 8.280 nan 0.000 0.461 527 E N 1.137 121.403 120.200 0.111 0.000 2.250 527 E HA 0.160 4.510 4.350 0.000 0.000 0.265 527 E C -1.332 175.313 176.600 0.076 0.000 1.033 527 E CA -1.053 55.354 56.400 0.013 0.000 0.888 527 E CB 1.275 30.998 29.700 0.038 0.000 1.151 527 E HN 0.695 nan 8.360 nan 0.000 0.412 528 D N 0.166 120.576 120.400 0.016 0.000 2.382 528 D HA 0.138 4.779 4.640 0.000 0.000 0.245 528 D C -0.482 175.836 176.300 0.030 0.000 1.120 528 D CA 0.101 54.127 54.000 0.045 0.000 0.890 528 D CB 0.837 41.641 40.800 0.006 0.000 1.201 528 D HN 0.476 nan 8.370 nan 0.000 0.433 529 G N 3.115 111.927 108.800 0.020 0.000 2.696 529 G HA2 0.366 4.326 3.960 0.000 0.000 0.329 529 G HA3 0.366 4.326 3.960 0.000 0.000 0.329 529 G C 0.089 174.988 174.900 -0.003 0.000 0.973 529 G CA -0.592 44.525 45.100 0.028 0.000 1.257 529 G HN 0.518 nan 8.290 nan 0.000 0.456 530 V N 3.146 123.075 119.914 0.025 0.000 2.540 530 V HA 0.307 4.427 4.120 0.000 0.000 0.297 530 V C -1.777 174.257 176.094 -0.101 0.000 1.024 530 V CA -1.558 60.706 62.300 -0.059 0.000 1.105 530 V CB 0.428 32.192 31.823 -0.098 0.000 0.938 530 V HN 0.445 nan 8.190 nan 0.000 0.482 531 P HA 0.293 nan 4.420 nan 0.000 0.264 531 P C 0.184 177.402 177.300 -0.135 0.000 1.183 531 P CA 0.588 63.629 63.100 -0.098 0.000 0.763 531 P CB 0.126 31.774 31.700 -0.085 0.000 0.807 544 K N 1.593 121.313 120.400 -1.133 0.000 3.202 544 K HA 0.374 4.694 4.320 0.000 0.000 0.206 544 K C -0.433 175.783 176.600 -0.641 0.000 1.142 544 K CA -0.496 55.386 56.287 -0.676 0.000 0.979 544 K CB -0.393 31.903 32.500 -0.340 0.000 0.863 544 K HN 0.265 nan 8.250 nan 0.000 0.479 545 F N 0.740 120.420 119.950 -0.450 0.000 2.563 545 F HA 0.384 4.911 4.527 -0.000 0.000 0.363 545 F C 1.690 177.515 175.800 0.042 0.000 1.123 545 F CA 0.363 58.313 58.000 -0.083 0.000 1.307 545 F CB 1.057 39.970 39.000 -0.145 0.000 1.115 545 F HN 0.377 nan 8.300 nan 0.000 0.592 546 G N 0.495 109.551 108.800 0.426 0.000 2.553 546 G HA2 0.323 4.283 3.960 0.000 0.000 0.278 546 G HA3 0.323 4.283 3.960 0.000 0.000 0.278 546 G C 0.751 175.861 174.900 0.349 0.000 1.349 546 G CA 0.032 45.318 45.100 0.310 0.000 1.037 546 G HN 0.690 nan 8.290 nan 0.000 0.508 547 T N -3.030 111.662 114.554 0.230 0.000 3.065 547 T HA 0.274 4.624 4.350 0.000 0.000 0.252 547 T C 0.862 175.691 174.700 0.215 0.000 1.099 547 T CA 0.672 62.888 62.100 0.192 0.000 1.063 547 T CB -0.152 68.781 68.868 0.108 0.000 0.948 547 T HN 0.837 nan 8.240 nan 0.000 0.506 548 S N 1.352 117.159 115.700 0.178 0.000 2.549 548 S HA 0.728 5.198 4.470 0.000 0.000 0.280 548 S C -3.221 171.231 174.600 -0.246 0.000 1.109 548 S CA -1.532 56.699 58.200 0.051 0.000 0.905 548 S CB 2.224 65.433 63.200 0.015 0.000 1.081 548 S HN 0.091 nan 8.310 nan 0.000 0.477 549 P HA 0.550 nan 4.420 nan 0.000 0.275 549 P C -0.914 176.176 177.300 -0.349 0.000 1.266 549 P CA -0.541 62.116 63.100 -0.737 0.000 0.793 549 P CB 0.886 32.352 31.700 -0.390 0.000 1.074 550 V N -0.168 119.573 119.914 -0.288 0.000 3.087 550 V HA 0.277 4.397 4.120 0.000 0.000 0.306 550 V C -1.293 174.745 176.094 -0.093 0.000 1.187 550 V CA -0.812 61.406 62.300 -0.138 0.000 0.999 550 V CB 2.219 33.984 31.823 -0.096 0.000 1.049 550 V HN 0.422 nan 8.190 nan 0.000 0.431 551 D N 3.928 124.292 120.400 -0.060 0.000 2.382 551 D HA 0.424 5.064 4.640 0.000 0.000 0.245 551 D C -0.346 175.933 176.300 -0.036 0.000 1.120 551 D CA 0.699 54.676 54.000 -0.039 0.000 0.890 551 D CB 1.178 41.959 40.800 -0.032 0.000 1.201 551 D HN 0.447 nan 8.370 nan 0.000 0.433 552 I N 1.485 122.043 120.570 -0.019 0.000 2.410 552 I HA 0.412 4.582 4.170 0.000 0.000 0.286 552 I C 0.916 177.018 176.117 -0.025 0.000 1.009 552 I CA -0.394 60.890 61.300 -0.027 0.000 1.111 552 I CB 1.408 39.416 38.000 0.014 0.000 1.262 552 I HN 0.496 nan 8.210 nan 0.000 0.443 553 G N 5.230 114.001 108.800 -0.049 0.000 2.796 553 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 553 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 553 G C -0.551 174.336 174.900 -0.022 0.000 1.381 553 G CA -0.255 44.821 45.100 -0.040 0.000 0.867 553 G HN 0.867 nan 8.290 nan 0.000 0.552 554 N N -1.358 117.334 118.700 -0.014 0.000 2.976 554 N HA 0.394 5.134 4.740 0.000 0.000 0.220 554 N C -0.746 174.774 175.510 0.017 0.000 1.428 554 N CA -0.153 52.898 53.050 0.002 0.000 0.748 554 N CB 1.219 39.707 38.487 0.002 0.000 1.484 554 N HN 0.725 nan 8.380 nan 0.000 0.578 555 V N 2.437 122.358 119.914 0.012 0.000 2.427 555 V HA 0.326 4.446 4.120 0.000 0.000 0.268 555 V C 0.127 176.251 176.094 0.050 0.000 1.046 555 V CA -0.133 62.175 62.300 0.013 0.000 0.970 555 V CB 0.978 32.798 31.823 -0.005 0.000 1.001 555 V HN 0.499 nan 8.190 nan 0.000 0.476 556 Q N 3.031 122.904 119.800 0.123 0.000 2.241 556 Q HA 0.696 5.036 4.340 0.000 0.000 0.254 556 Q C -0.270 175.812 176.000 0.137 0.000 0.917 556 Q CA 0.152 56.035 55.803 0.134 0.000 0.919 556 Q CB 1.861 30.699 28.738 0.167 0.000 1.237 556 Q HN 0.815 nan 8.270 nan 0.000 0.434 557 S N 2.250 117.993 115.700 0.071 0.000 2.533 557 S HA 0.720 5.190 4.470 0.000 0.000 0.271 557 S C -1.455 173.161 174.600 0.026 0.000 1.143 557 S CA -0.641 57.586 58.200 0.045 0.000 0.891 557 S CB 0.627 63.821 63.200 -0.010 0.000 1.105 557 S HN 0.534 nan 8.310 nan 0.000 0.468 558 I N 3.630 124.220 120.570 0.033 0.000 2.433 558 I HA 0.443 4.613 4.170 0.000 0.000 0.292 558 I C 0.010 176.144 176.117 0.029 0.000 1.001 558 I CA -0.593 60.729 61.300 0.037 0.000 1.119 558 I CB 2.292 40.325 38.000 0.053 0.000 1.289 558 I HN 0.719 nan 8.210 nan 0.000 0.438 559 S N 6.801 122.518 115.700 0.028 0.000 2.549 559 S HA 0.774 5.244 4.470 0.000 0.000 0.297 559 S C -0.734 173.869 174.600 0.004 0.000 1.115 559 S CA -0.696 57.516 58.200 0.020 0.000 1.059 559 S CB 1.676 64.890 63.200 0.024 0.000 1.046 559 S HN 0.462 nan 8.310 nan 0.000 0.506 560 I N 2.212 122.735 120.570 -0.079 0.000 2.418 560 I HA 0.340 4.510 4.170 0.000 0.000 0.287 560 I C -0.880 175.004 176.117 -0.389 0.000 1.008 560 I CA -0.497 60.631 61.300 -0.286 0.000 1.104 560 I CB 1.825 39.627 38.000 -0.330 0.000 1.264 560 I HN 0.651 nan 8.210 nan 0.000 0.438 561 D N 5.571 125.710 120.400 -0.434 0.000 2.454 561 D HA 0.169 4.809 4.640 0.000 0.000 0.225 561 D C 0.918 177.014 176.300 -0.341 0.000 1.081 561 D CA -0.190 53.637 54.000 -0.288 0.000 0.864 561 D CB 0.644 41.337 40.800 -0.179 0.000 1.040 561 D HN 0.477 nan 8.370 nan 0.000 0.517 562 H N 2.224 121.215 119.070 -0.131 0.000 2.546 562 H HA -0.042 4.514 4.556 0.000 0.000 0.277 562 H C 1.605 176.878 175.328 -0.091 0.000 1.004 562 H CA 1.316 57.294 56.048 -0.117 0.000 1.231 562 H CB 0.474 30.195 29.762 -0.068 0.000 1.382 562 H HN 0.676 nan 8.280 nan 0.000 0.580 563 E N 0.694 120.899 120.200 0.009 0.000 2.075 563 E HA -0.067 4.283 4.350 0.000 0.000 0.190 563 E C 1.926 178.508 176.600 -0.030 0.000 0.969 563 E CA 0.856 57.257 56.400 0.001 0.000 0.815 563 E CB -1.158 28.542 29.700 0.000 0.000 0.776 563 E HN 0.701 nan 8.360 nan 0.000 0.457 564 N N 0.128 118.791 118.700 -0.061 0.000 2.398 564 N HA 0.347 5.088 4.740 0.000 0.000 0.188 564 N C 1.816 177.262 175.510 -0.107 0.000 1.122 564 N CA 0.936 53.943 53.050 -0.071 0.000 0.866 564 N CB -0.049 38.397 38.487 -0.069 0.000 0.970 564 N HN 1.279 nan 8.380 nan 0.000 0.462 565 G N 0.657 109.365 108.800 -0.153 0.000 2.371 565 G HA2 -0.145 3.815 3.960 0.000 0.000 0.299 565 G HA3 -0.145 3.815 3.960 0.000 0.000 0.299 565 G C 0.334 175.047 174.900 -0.311 0.000 1.014 565 G CA 1.087 46.050 45.100 -0.227 0.000 1.097 565 G HN 1.501 nan 8.290 nan 0.000 0.512 566 T N -2.570 111.743 114.554 -0.402 0.000 2.926 566 T HA 0.837 5.187 4.350 0.000 0.000 0.289 566 T C -0.444 173.875 174.700 -0.634 0.000 1.054 566 T CA -1.101 60.783 62.100 -0.360 0.000 1.015 566 T CB 2.221 71.002 68.868 -0.146 0.000 1.167 566 T HN 0.481 nan 8.240 nan 0.000 0.526 567 F N -0.033 119.868 119.950 -0.082 0.000 2.563 567 F HA 0.681 5.208 4.527 0.000 0.000 0.316 567 F C 0.201 175.968 175.800 -0.056 0.000 1.076 567 F CA -1.055 56.898 58.000 -0.080 0.000 0.921 567 F CB 2.408 41.362 39.000 -0.076 0.000 1.209 567 F HN 0.591 nan 8.300 nan 0.000 0.462 568 K N 1.270 121.744 120.400 0.122 0.000 2.376 568 K HA 0.738 5.058 4.320 0.000 0.000 0.257 568 K C -0.668 175.963 176.600 0.052 0.000 0.939 568 K CA -0.535 55.789 56.287 0.061 0.000 0.809 568 K CB 1.737 34.250 32.500 0.022 0.000 1.121 568 K HN 0.894 nan 8.250 nan 0.000 0.425 569 G N 1.930 110.750 108.800 0.032 0.000 2.416 569 G HA2 0.583 4.543 3.960 0.000 0.000 0.329 569 G HA3 0.583 4.543 3.960 0.000 0.000 0.329 569 G C -1.412 173.490 174.900 0.003 0.000 1.173 569 G CA -0.478 44.632 45.100 0.016 0.000 0.929 569 G HN 0.389 nan 8.290 nan 0.000 0.475 570 V N 0.759 120.674 119.914 0.002 0.000 2.638 570 V HA 0.757 4.877 4.120 0.000 0.000 0.306 570 V C 0.075 176.174 176.094 0.009 0.000 1.052 570 V CA -0.765 61.532 62.300 -0.004 0.000 0.885 570 V CB 1.601 33.411 31.823 -0.022 0.000 0.999 570 V HN 1.163 nan 8.190 nan 0.000 0.424 571 A N 2.648 125.472 122.820 0.006 0.000 2.337 571 A HA 0.695 5.015 4.320 0.000 0.000 0.329 571 A C -0.570 177.018 177.584 0.006 0.000 1.146 571 A CA -0.522 51.522 52.037 0.012 0.000 0.800 571 A CB 1.115 20.119 19.000 0.006 0.000 1.220 571 A HN 0.775 nan 8.150 nan 0.000 0.472 572 D N 1.550 121.957 120.400 0.011 0.000 2.350 572 D HA 0.124 4.764 4.640 0.000 0.000 0.249 572 D C 1.546 177.846 176.300 -0.001 0.000 1.119 572 D CA 0.766 54.769 54.000 0.006 0.000 0.886 572 D CB 1.249 42.055 40.800 0.010 0.000 1.195 572 D HN 0.505 nan 8.370 nan 0.000 0.437 573 S N 1.506 117.204 115.700 -0.004 0.000 2.507 573 S HA -0.173 4.297 4.470 0.000 0.000 0.235 573 S C 1.729 176.324 174.600 -0.010 0.000 0.988 573 S CA 1.009 59.204 58.200 -0.008 0.000 0.944 573 S CB -0.384 62.810 63.200 -0.009 0.000 0.762 573 S HN 0.442 nan 8.310 nan 0.000 0.526 574 S N 0.970 116.665 115.700 -0.009 0.000 2.500 574 S HA 0.087 4.557 4.470 0.000 0.000 0.239 574 S C 0.814 175.405 174.600 -0.016 0.000 0.989 574 S CA -0.165 58.027 58.200 -0.013 0.000 0.951 574 S CB -0.277 62.914 63.200 -0.014 0.000 0.759 574 S HN 0.633 nan 8.310 nan 0.000 0.523 575 R N -0.200 120.292 120.500 -0.014 0.000 2.885 575 R HA 0.409 4.749 4.340 0.000 0.000 0.260 575 R C -0.802 175.488 176.300 -0.016 0.000 1.107 575 R CA -0.932 55.158 56.100 -0.017 0.000 0.978 575 R CB 0.259 30.547 30.300 -0.020 0.000 1.227 575 R HN 0.033 nan 8.270 nan 0.000 0.473 576 N N 0.599 119.287 118.700 -0.019 0.000 2.542 576 N HA 0.046 4.786 4.740 0.000 0.000 0.234 576 N C -0.085 175.413 175.510 -0.020 0.000 1.257 576 N CA 0.187 53.225 53.050 -0.019 0.000 0.883 576 N CB 0.253 38.728 38.487 -0.020 0.000 1.197 576 N HN 0.548 nan 8.380 nan 0.000 0.488 577 G N -0.619 108.172 108.800 -0.016 0.000 2.502 577 G HA2 0.673 4.633 3.960 0.000 0.000 0.305 577 G HA3 0.673 4.633 3.960 0.000 0.000 0.305 577 G C -0.880 174.010 174.900 -0.017 0.000 1.190 577 G CA -0.426 44.665 45.100 -0.016 0.000 0.933 577 G HN 0.237 nan 8.290 nan 0.000 0.503 578 A N -0.772 122.035 122.820 -0.021 0.000 2.422 578 A HA 0.816 5.136 4.320 0.000 0.000 0.302 578 A C -0.175 177.398 177.584 -0.019 0.000 1.041 578 A CA -0.108 51.917 52.037 -0.021 0.000 0.708 578 A CB 1.581 20.565 19.000 -0.028 0.000 1.257 578 A HN 1.838 nan 8.150 nan 0.000 0.414 579 A N 2.003 124.815 122.820 -0.014 0.000 2.292 579 A HA 0.767 5.087 4.320 0.000 0.000 0.319 579 A C -0.578 176.994 177.584 -0.020 0.000 1.206 579 A CA -0.304 51.724 52.037 -0.014 0.000 0.835 579 A CB 0.071 19.067 19.000 -0.006 0.000 1.164 579 A HN 0.775 nan 8.150 nan 0.000 0.505 580 I N 2.912 123.465 120.570 -0.029 0.000 2.476 580 I HA 0.353 4.523 4.170 0.000 0.000 0.281 580 I C 0.792 176.882 176.117 -0.044 0.000 1.040 580 I CA -0.481 60.799 61.300 -0.033 0.000 1.094 580 I CB 1.843 39.821 38.000 -0.038 0.000 1.219 580 I HN 0.754 nan 8.210 nan 0.000 0.450 581 G N 6.692 115.474 108.800 -0.031 0.000 2.503 581 G HA2 0.503 4.463 3.960 0.000 0.000 0.257 581 G HA3 0.503 4.463 3.960 0.000 0.000 0.257 581 G C -0.315 174.560 174.900 -0.042 0.000 1.214 581 G CA -0.341 44.739 45.100 -0.033 0.000 0.839 581 G HN 0.373 nan 8.290 nan 0.000 0.559 582 I N 1.028 121.563 120.570 -0.058 0.000 2.339 582 I HA 0.274 4.444 4.170 0.000 0.000 0.290 582 I C -0.472 175.628 176.117 -0.029 0.000 0.994 582 I CA -1.169 60.096 61.300 -0.058 0.000 1.191 582 I CB 1.066 39.005 38.000 -0.102 0.000 1.343 582 I HN 0.424 nan 8.210 nan 0.000 0.458 583 N N 6.450 125.137 118.700 -0.022 0.000 2.727 583 N HA 0.397 5.137 4.740 0.000 0.000 0.252 583 N C -0.799 174.701 175.510 -0.015 0.000 1.283 583 N CA -0.478 52.565 53.050 -0.011 0.000 0.782 583 N CB 1.175 39.659 38.487 -0.004 0.000 1.199 583 N HN 0.413 nan 8.380 nan 0.000 0.520 584 L N 1.140 122.350 121.223 -0.021 0.000 2.490 584 L HA 0.357 4.697 4.340 0.000 0.000 0.274 584 L C 0.779 177.642 176.870 -0.011 0.000 1.201 584 L CA 0.262 55.092 54.840 -0.018 0.000 0.869 584 L CB -0.046 41.998 42.059 -0.024 0.000 1.123 584 L HN 0.386 nan 8.230 nan 0.000 0.484 585 K N 1.920 122.316 120.400 -0.007 0.000 2.443 585 K HA 0.806 5.126 4.320 0.000 0.000 0.252 585 K C -0.254 176.345 176.600 -0.001 0.000 0.933 585 K CA -0.485 55.799 56.287 -0.004 0.000 0.792 585 K CB 1.414 nan 32.500 nan 0.000 1.185 585 K HN 0.660 nan 8.250 nan 0.000 0.425 586 R N 1.258 121.759 120.500 0.000 0.000 2.265 586 R HA 0.704 5.044 4.340 0.000 0.000 0.314 586 R C 0.798 177.099 176.300 0.002 0.000 1.053 586 R CA 0.230 56.331 56.100 0.002 0.000 0.931 586 R CB -0.747 29.555 30.300 0.003 0.000 1.024 586 R HN 1.485 nan 8.270 nan 0.000 0.457 587 K N 0.000 120.401 120.400 0.002 0.000 2.780 587 K HA 0.000 4.320 4.320 0.000 0.000 0.191 587 K CA 0.000 56.288 56.287 0.002 0.000 0.838 587 K CB 0.000 32.501 32.500 0.002 0.000 1.064 587 K HN 0.000 nan 8.250 nan 0.000 0.543