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 3a75_1_D DATA FIRST_RESID 403 DATA SEQUENCE TTHFTVADRW GNVVSYTTTI EQLFGTGIMV PDYGVILNNE LTDFDAIPGG DATA SEQUENCE ANEVQPNKRP LSSMTPTILF KDDKPVLTVG SPGGATIISS VLQTILYHIE DATA SEQUENCE YGMELKAAVE EPRIYTNSMS SYRYEDGVPK DVLSKLNGMG HKFGTSPVDI DATA SEQUENCE GNVQSISIDH ENGTFKGVAD SSRNGAAIGI NLKR 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 0.000 174.686 174.700 -0.024 0.000 1.109 403 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 403 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 404 T N 0.760 115.314 114.554 0.000 0.000 2.894 404 T HA 0.647 4.997 4.350 -0.000 0.000 0.309 404 T C -2.145 172.603 174.700 0.079 0.000 1.208 404 T CA -0.540 61.579 62.100 0.032 0.000 1.016 404 T CB 1.536 70.410 68.868 0.010 0.000 1.192 404 T HN 0.770 nan 8.240 nan 0.000 0.491 405 H N 2.502 121.587 119.070 0.026 0.000 2.589 405 H HA 0.709 5.265 4.556 -0.000 0.000 0.351 405 H C -1.130 174.260 175.328 0.103 0.000 1.074 405 H CA -0.710 55.338 56.048 -0.000 0.000 1.203 405 H CB 0.739 30.489 29.762 -0.020 0.000 1.558 405 H HN 0.566 nan 8.280 nan 0.000 0.522 406 F N 0.719 120.214 119.950 -0.757 0.000 2.664 406 F HA 0.837 5.364 4.527 -0.000 0.000 0.317 406 F C -1.450 174.100 175.800 -0.417 0.000 1.108 406 F CA -0.797 56.950 58.000 -0.421 0.000 0.957 406 F CB 1.626 40.480 39.000 -0.244 0.000 1.365 406 F HN 0.463 nan 8.300 nan 0.000 0.475 407 T N 1.061 115.653 114.554 0.063 0.000 2.894 407 T HA 0.700 5.050 4.350 -0.000 0.000 0.309 407 T C -1.595 173.175 174.700 0.116 0.000 1.208 407 T CA -0.733 61.382 62.100 0.026 0.000 1.016 407 T CB 2.123 71.022 68.868 0.051 0.000 1.192 407 T HN 0.674 nan 8.240 nan 0.000 0.491 408 V N 0.749 120.713 119.914 0.084 0.000 2.888 408 V HA 0.933 5.053 4.120 -0.000 0.000 0.309 408 V C -0.825 175.269 176.094 -0.001 0.000 1.114 408 V CA -0.959 61.367 62.300 0.045 0.000 0.940 408 V CB 1.900 33.776 31.823 0.089 0.000 1.021 408 V HN 1.217 nan 8.190 nan 0.000 0.426 409 A N 2.640 125.397 122.820 -0.106 0.000 2.398 409 A HA 0.888 5.208 4.320 -0.000 0.000 0.301 409 A C -1.147 176.222 177.584 -0.359 0.000 1.041 409 A CA -0.543 51.409 52.037 -0.143 0.000 0.711 409 A CB 1.589 20.535 19.000 -0.091 0.000 1.240 409 A HN 0.980 nan 8.150 nan 0.000 0.420 410 D N 0.204 120.509 120.400 -0.159 0.000 2.506 410 D HA 0.375 5.014 4.640 -0.000 0.000 0.254 410 D C 0.854 177.070 176.300 -0.139 0.000 1.089 410 D CA -0.755 53.148 54.000 -0.161 0.000 1.050 410 D CB 0.659 41.536 40.800 0.129 0.000 1.221 410 D HN 0.495 nan 8.370 nan 0.000 0.589 411 R N -0.659 119.624 120.500 -0.362 0.000 2.323 411 R HA 0.086 4.426 4.340 -0.000 0.000 0.198 411 R C -0.078 175.989 176.300 -0.389 0.000 0.988 411 R CA 0.034 55.910 56.100 -0.374 0.000 1.041 411 R CB -0.154 29.772 30.300 -0.624 0.000 0.926 411 R HN 0.463 nan 8.270 nan 0.000 0.476 412 W N 0.429 121.794 121.300 0.109 0.000 3.123 412 W HA 0.358 5.018 4.660 -0.000 0.000 0.383 412 W C 0.542 177.130 176.519 0.116 0.000 1.102 412 W CA 0.044 57.446 57.345 0.095 0.000 1.865 412 W CB 0.891 30.388 29.460 0.063 0.000 1.111 412 W HN 0.480 nan 8.180 nan 0.000 0.621 413 G N 1.382 110.363 108.800 0.302 0.000 2.176 413 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 413 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 413 G C 0.074 175.122 174.900 0.246 0.000 0.979 413 G CA -0.080 45.187 45.100 0.279 0.000 0.641 413 G HN 0.298 nan 8.290 nan 0.000 0.530 414 N N -0.517 118.330 118.700 0.244 0.000 2.525 414 N HA 0.523 5.263 4.740 -0.000 0.000 0.271 414 N C -0.313 175.286 175.510 0.149 0.000 1.194 414 N CA 0.181 53.341 53.050 0.183 0.000 0.964 414 N CB 1.802 40.394 38.487 0.174 0.000 1.126 414 N HN 0.177 nan 8.380 nan 0.000 0.452 415 V N 1.581 121.567 119.914 0.119 0.000 2.808 415 V HA 0.468 4.588 4.120 -0.000 0.000 0.308 415 V C -0.679 175.454 176.094 0.066 0.000 1.099 415 V CA -0.749 61.605 62.300 0.090 0.000 0.920 415 V CB 2.047 33.917 31.823 0.078 0.000 1.014 415 V HN 0.311 nan 8.190 nan 0.000 0.425 416 V N 2.525 122.470 119.914 0.050 0.000 2.656 416 V HA 0.748 4.868 4.120 -0.000 0.000 0.307 416 V C -0.341 175.753 176.094 -0.001 0.000 1.051 416 V CA -0.419 61.894 62.300 0.023 0.000 0.893 416 V CB 2.180 34.027 31.823 0.039 0.000 0.999 416 V HN 0.861 nan 8.190 nan 0.000 0.426 417 S N 3.530 119.218 115.700 -0.020 0.000 2.733 417 S HA 0.675 5.144 4.470 -0.000 0.000 0.294 417 S C -1.941 172.646 174.600 -0.021 0.000 1.149 417 S CA -0.408 57.803 58.200 0.017 0.000 1.034 417 S CB 0.828 64.111 63.200 0.137 0.000 1.015 417 S HN 0.681 nan 8.310 nan 0.000 0.486 418 Y N 3.789 123.774 120.300 -0.525 0.000 2.331 418 Y HA 0.505 5.055 4.550 -0.000 0.000 0.326 418 Y C -0.771 174.806 175.900 -0.539 0.000 1.020 418 Y CA -0.859 56.902 58.100 -0.565 0.000 1.136 418 Y CB 1.462 39.344 38.460 -0.964 0.000 1.157 418 Y HN 0.568 nan 8.280 nan 0.000 0.444 419 T N 5.193 119.885 114.554 0.229 0.000 2.829 419 T HA 0.727 5.077 4.350 -0.000 0.000 0.282 419 T C -0.557 174.215 174.700 0.121 0.000 0.990 419 T CA -0.430 61.773 62.100 0.173 0.000 1.028 419 T CB 1.265 70.265 68.868 0.220 0.000 0.951 419 T HN 0.592 nan 8.240 nan 0.000 0.460 420 T N 0.786 115.331 114.554 -0.015 0.000 2.916 420 T HA 0.778 5.128 4.350 -0.000 0.000 0.305 420 T C -0.509 174.182 174.700 -0.013 0.000 1.119 420 T CA -0.845 61.244 62.100 -0.019 0.000 1.008 420 T CB 2.201 70.970 68.868 -0.164 0.000 1.129 420 T HN 0.605 nan 8.240 nan 0.000 0.480 421 T N 0.354 114.908 114.554 -0.000 0.000 2.769 421 T HA 0.583 4.933 4.350 -0.000 0.000 0.306 421 T C -0.784 173.909 174.700 -0.011 0.000 1.400 421 T CA -0.758 61.333 62.100 -0.015 0.000 1.007 421 T CB 1.048 69.907 68.868 -0.014 0.000 1.392 421 T HN 0.781 nan 8.240 nan 0.000 0.500 422 I N -0.001 120.558 120.570 -0.019 0.000 3.966 422 I HA 0.555 4.725 4.170 -0.000 0.000 0.324 422 I C 0.680 176.794 176.117 -0.005 0.000 1.517 422 I CA -0.479 60.818 61.300 -0.006 0.000 1.117 422 I CB 0.385 38.386 38.000 0.001 0.000 1.190 422 I HN 0.601 nan 8.210 nan 0.000 0.466 423 E N 1.548 121.738 120.200 -0.017 0.000 2.874 423 E HA -0.198 4.152 4.350 -0.000 0.000 0.357 423 E C -0.180 176.410 176.600 -0.017 0.000 1.413 423 E CA 1.479 57.868 56.400 -0.018 0.000 1.198 423 E CB -0.933 28.759 29.700 -0.013 0.000 1.717 423 E HN 0.537 nan 8.360 nan 0.000 0.543 424 Q N 0.690 120.490 119.800 0.001 0.000 2.584 424 Q HA 0.220 4.560 4.340 -0.000 0.000 0.235 424 Q C 0.196 176.195 176.000 -0.002 0.000 1.079 424 Q CA -0.018 55.790 55.803 0.008 0.000 0.977 424 Q CB -0.079 28.681 28.738 0.037 0.000 1.293 424 Q HN 0.365 nan 8.270 nan 0.000 0.553 425 L N 1.196 122.417 121.223 -0.004 0.000 2.462 425 L HA -0.027 4.313 4.340 -0.000 0.000 0.272 425 L C 0.341 177.258 176.870 0.078 0.000 1.166 425 L CA 0.891 55.683 54.840 -0.080 0.000 0.880 425 L CB -0.485 41.529 42.059 -0.076 0.000 1.142 425 L HN 0.580 nan 8.230 nan 0.000 0.473 426 F N 1.370 121.318 119.950 -0.003 0.000 2.914 426 F HA -0.246 4.281 4.527 -0.000 0.000 0.304 426 F C 1.557 177.359 175.800 0.002 0.000 0.712 426 F CA 1.074 59.074 58.000 -0.000 0.000 1.211 426 F CB -2.155 36.845 39.000 0.000 0.000 1.515 426 F HN 0.851 nan 8.300 nan 0.000 0.350 427 G N 0.517 109.391 108.800 0.124 0.000 2.611 427 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.301 427 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.301 427 G C 1.034 175.987 174.900 0.089 0.000 1.233 427 G CA 1.716 46.865 45.100 0.081 0.000 0.993 427 G HN 1.156 nan 8.290 nan 0.000 0.553 428 T N -1.194 113.402 114.554 0.071 0.000 2.962 428 T HA 0.333 4.683 4.350 -0.000 0.000 0.270 428 T C 2.710 177.444 174.700 0.057 0.000 1.088 428 T CA 2.123 64.257 62.100 0.057 0.000 1.127 428 T CB -0.197 68.698 68.868 0.045 0.000 0.883 428 T HN 2.803 nan 8.240 nan 0.000 0.493 429 G N 1.261 110.107 108.800 0.077 0.000 2.195 429 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 429 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 429 G C 0.062 174.977 174.900 0.025 0.000 0.984 429 G CA -0.058 45.070 45.100 0.047 0.000 0.633 429 G HN 0.659 nan 8.290 nan 0.000 0.525 430 I N 1.469 122.062 120.570 0.038 0.000 2.496 430 I HA 0.472 4.642 4.170 -0.000 0.000 0.285 430 I C 0.672 176.815 176.117 0.043 0.000 1.080 430 I CA -0.026 61.293 61.300 0.032 0.000 1.404 430 I CB 1.350 39.370 38.000 0.033 0.000 1.403 430 I HN 0.276 nan 8.210 nan 0.000 0.539 431 M N 6.657 126.280 119.600 0.039 0.000 2.364 431 M HA 0.411 4.891 4.480 -0.000 0.000 0.334 431 M C -0.994 175.344 176.300 0.063 0.000 1.107 431 M CA -0.783 54.548 55.300 0.053 0.000 0.988 431 M CB 1.699 34.325 32.600 0.043 0.000 1.673 431 M HN 0.246 nan 8.290 nan 0.000 0.441 432 V N 7.040 127.005 119.914 0.085 0.000 2.450 432 V HA 0.155 4.275 4.120 -0.000 0.000 0.281 432 V C -2.093 174.096 176.094 0.159 0.000 1.019 432 V CA -1.040 61.330 62.300 0.116 0.000 1.062 432 V CB -0.211 31.682 31.823 0.117 0.000 0.979 432 V HN 0.735 nan 8.190 nan 0.000 0.477 433 P HA 0.067 nan 4.420 nan 0.000 0.261 433 P C 0.227 177.566 177.300 0.064 0.000 1.183 433 P CA 0.478 63.626 63.100 0.080 0.000 0.761 433 P CB 0.166 31.901 31.700 0.058 0.000 0.785 434 D N 0.740 121.109 120.400 -0.052 0.000 3.079 434 D HA -0.229 4.411 4.640 -0.000 0.000 0.214 434 D C 0.145 176.181 176.300 -0.440 0.000 1.145 434 D CA 1.445 55.296 54.000 -0.249 0.000 0.958 434 D CB -1.587 39.002 40.800 -0.353 0.000 1.117 434 D HN 0.536 nan 8.370 nan 0.000 0.416 435 Y N -0.910 119.394 120.300 0.007 0.000 2.448 435 Y HA 0.379 4.929 4.550 -0.000 0.000 0.257 435 Y C 2.062 177.969 175.900 0.011 0.000 1.089 435 Y CA 0.369 58.475 58.100 0.009 0.000 1.245 435 Y CB 0.878 39.344 38.460 0.010 0.000 1.282 435 Y HN 0.099 nan 8.280 nan 0.000 0.529 436 G N 0.906 109.787 108.800 0.135 0.000 2.175 436 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.265 436 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.265 436 G C -0.070 174.884 174.900 0.090 0.000 0.979 436 G CA 0.494 45.647 45.100 0.088 0.000 0.663 436 G HN 0.134 nan 8.290 nan 0.000 0.533 437 V N 2.673 122.650 119.914 0.105 0.000 2.432 437 V HA 0.367 4.487 4.120 -0.000 0.000 0.271 437 V C 0.971 177.108 176.094 0.072 0.000 1.046 437 V CA -0.870 61.477 62.300 0.077 0.000 0.945 437 V CB 1.322 33.181 31.823 0.061 0.000 0.992 437 V HN 0.239 nan 8.190 nan 0.000 0.471 438 I N 6.207 126.822 120.570 0.076 0.000 2.416 438 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 438 I C 0.182 176.339 176.117 0.067 0.000 1.051 438 I CA 0.066 61.419 61.300 0.089 0.000 1.375 438 I CB 0.925 39.003 38.000 0.131 0.000 1.407 438 I HN 0.407 nan 8.210 nan 0.000 0.516 439 L N 7.048 128.307 121.223 0.061 0.000 2.292 439 L HA 0.280 4.620 4.340 -0.000 0.000 0.284 439 L C 0.940 177.838 176.870 0.046 0.000 1.065 439 L CA -0.681 54.187 54.840 0.046 0.000 0.806 439 L CB 0.642 42.725 42.059 0.040 0.000 1.175 439 L HN 0.661 nan 8.230 nan 0.000 0.431 440 N N 3.221 121.942 118.700 0.035 0.000 2.340 440 N HA -0.062 4.678 4.740 -0.000 0.000 0.236 440 N C -0.367 175.161 175.510 0.030 0.000 1.296 440 N CA -0.246 52.821 53.050 0.028 0.000 0.896 440 N CB 0.642 39.139 38.487 0.016 0.000 1.127 440 N HN 0.728 nan 8.380 nan 0.000 0.442 441 N N -0.085 118.631 118.700 0.026 0.000 2.401 441 N HA 0.005 4.745 4.740 -0.000 0.000 0.264 441 N C -0.060 175.458 175.510 0.013 0.000 1.238 441 N CA -0.399 52.667 53.050 0.028 0.000 0.889 441 N CB 0.411 38.919 38.487 0.034 0.000 1.196 441 N HN 0.497 nan 8.380 nan 0.000 0.511 442 E N 0.717 120.916 120.200 -0.002 0.000 2.130 442 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 442 E C 1.284 177.839 176.600 -0.075 0.000 0.998 442 E CA 0.810 57.185 56.400 -0.042 0.000 0.806 442 E CB 0.109 29.779 29.700 -0.051 0.000 0.738 442 E HN 0.306 nan 8.360 nan 0.000 0.459 443 L N 0.790 122.007 121.223 -0.009 0.000 2.450 443 L HA -0.117 4.223 4.340 -0.000 0.000 0.224 443 L C 2.407 179.345 176.870 0.113 0.000 1.149 443 L CA 1.688 56.569 54.840 0.068 0.000 0.816 443 L CB -1.555 40.631 42.059 0.211 0.000 0.932 443 L HN 0.178 nan 8.230 nan 0.000 0.449 444 T N -5.700 108.887 114.554 0.054 0.000 3.118 444 T HA -0.073 4.277 4.350 -0.000 0.000 0.260 444 T C 1.365 176.086 174.700 0.036 0.000 1.139 444 T CA 0.496 62.636 62.100 0.068 0.000 1.085 444 T CB -0.219 68.677 68.868 0.047 0.000 0.934 444 T HN 0.113 nan 8.240 nan 0.000 0.518 445 D N 0.311 120.682 120.400 -0.048 0.000 2.348 445 D HA 0.184 4.824 4.640 -0.000 0.000 0.216 445 D C -0.017 176.229 176.300 -0.091 0.000 0.970 445 D CA 0.042 53.983 54.000 -0.097 0.000 0.889 445 D CB -0.252 40.443 40.800 -0.175 0.000 0.912 445 D HN 0.375 nan 8.370 nan 0.000 0.524 446 F N 1.310 121.267 119.950 0.012 0.000 2.410 446 F HA 0.130 4.657 4.527 -0.000 0.000 0.334 446 F C 1.166 176.973 175.800 0.012 0.000 1.134 446 F CA -0.763 57.244 58.000 0.011 0.000 1.227 446 F CB 0.399 39.405 39.000 0.010 0.000 1.194 446 F HN -0.279 nan 8.300 nan 0.000 0.571 447 D N 1.048 121.603 120.400 0.258 0.000 2.443 447 D HA 0.172 4.812 4.640 -0.000 0.000 0.239 447 D C 0.732 177.097 176.300 0.108 0.000 1.136 447 D CA 0.365 54.445 54.000 0.132 0.000 0.879 447 D CB 1.195 42.052 40.800 0.095 0.000 1.195 447 D HN 0.593 nan 8.370 nan 0.000 0.443 448 A N 3.339 126.203 122.820 0.074 0.000 1.930 448 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 448 A C 1.178 178.778 177.584 0.026 0.000 1.176 448 A CA 0.484 52.552 52.037 0.052 0.000 0.632 448 A CB -0.047 18.980 19.000 0.045 0.000 0.819 448 A HN 0.605 nan 8.150 nan 0.000 0.445 449 I N 2.664 123.248 120.570 0.024 0.000 2.301 449 I HA 0.206 4.375 4.170 -0.000 0.000 0.292 449 I C -1.865 174.255 176.117 0.005 0.000 1.046 449 I CA -2.083 59.224 61.300 0.011 0.000 1.282 449 I CB 1.270 39.278 38.000 0.014 0.000 1.409 449 I HN 0.231 nan 8.210 nan 0.000 0.484 450 P HA 0.160 nan 4.420 nan 0.000 0.271 450 P C 0.654 177.946 177.300 -0.014 0.000 1.244 450 P CA 0.259 63.345 63.100 -0.024 0.000 0.793 450 P CB 1.016 32.691 31.700 -0.042 0.000 0.984 451 G N -1.394 107.395 108.800 -0.018 0.000 2.259 451 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.217 451 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.217 451 G C 0.456 175.356 174.900 0.000 0.000 1.001 451 G CA 0.053 45.148 45.100 -0.009 0.000 0.627 451 G HN 0.916 nan 8.290 nan 0.000 0.501 452 G N -0.557 108.249 108.800 0.009 0.000 2.537 452 G HA2 0.691 4.651 3.960 -0.000 0.000 0.297 452 G HA3 0.691 4.651 3.960 -0.000 0.000 0.297 452 G C 1.341 176.259 174.900 0.029 0.000 1.310 452 G CA 0.884 45.995 45.100 0.020 0.000 1.027 452 G HN 1.213 nan 8.290 nan 0.000 0.505 453 A N -0.727 122.115 122.820 0.036 0.000 1.978 453 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 453 A C 1.825 179.456 177.584 0.080 0.000 1.170 453 A CA 1.649 53.714 52.037 0.046 0.000 0.636 453 A CB -0.420 18.604 19.000 0.039 0.000 0.810 453 A HN 0.669 nan 8.150 nan 0.000 0.448 454 N N 0.279 119.040 118.700 0.101 0.000 2.320 454 N HA 0.037 4.777 4.740 -0.000 0.000 0.237 454 N C -0.193 175.463 175.510 0.243 0.000 1.129 454 N CA -0.062 53.099 53.050 0.186 0.000 0.854 454 N CB 0.112 38.686 38.487 0.145 0.000 1.083 454 N HN 0.771 nan 8.380 nan 0.000 0.504 455 E N -0.480 119.775 120.200 0.092 0.000 2.392 455 E HA 0.123 4.473 4.350 -0.000 0.000 0.256 455 E C -0.195 176.199 176.600 -0.343 0.000 1.145 455 E CA -0.613 55.762 56.400 -0.042 0.000 0.929 455 E CB 1.104 30.765 29.700 -0.065 0.000 0.998 455 E HN -0.192 nan 8.360 nan 0.000 0.442 456 V N 2.030 121.568 119.914 -0.628 0.000 2.637 456 V HA 0.076 4.196 4.120 -0.000 0.000 0.296 456 V C 0.115 175.846 176.094 -0.605 0.000 1.046 456 V CA 0.043 61.620 62.300 -1.205 0.000 1.066 456 V CB 0.722 32.125 31.823 -0.700 0.000 0.968 456 V HN 0.626 nan 8.190 nan 0.000 0.483 457 Q N 4.195 123.683 119.800 -0.521 0.000 2.340 457 Q HA 0.410 4.750 4.340 -0.000 0.000 0.276 457 Q C -2.720 173.202 176.000 -0.130 0.000 1.048 457 Q CA -1.792 53.882 55.803 -0.216 0.000 0.832 457 Q CB 2.502 31.171 28.738 -0.115 0.000 1.373 457 Q HN 0.460 nan 8.270 nan 0.000 0.409 458 P HA 0.000 nan 4.420 nan 0.000 0.265 458 P C 0.247 177.553 177.300 0.010 0.000 1.193 458 P CA 0.409 63.495 63.100 -0.023 0.000 0.765 458 P CB 0.539 32.227 31.700 -0.020 0.000 0.823 459 N N -0.475 118.250 118.700 0.041 0.000 2.909 459 N HA -0.193 4.547 4.740 -0.000 0.000 0.242 459 N C -0.119 175.442 175.510 0.084 0.000 0.975 459 N CA 1.485 54.568 53.050 0.055 0.000 0.921 459 N CB -1.133 37.373 38.487 0.033 0.000 1.112 459 N HN 0.586 nan 8.380 nan 0.000 0.581 460 K N 0.582 121.060 120.400 0.130 0.000 2.087 460 K HA 0.415 4.735 4.320 -0.000 0.000 0.255 460 K C -0.424 176.366 176.600 0.316 0.000 0.988 460 K CA -0.575 55.832 56.287 0.199 0.000 0.915 460 K CB 0.634 33.252 32.500 0.197 0.000 1.043 460 K HN 0.141 nan 8.250 nan 0.000 0.457 461 R N 2.900 123.523 120.500 0.205 0.000 2.407 461 R HA 0.322 4.662 4.340 -0.000 0.000 0.303 461 R C -2.220 173.983 176.300 -0.163 0.000 0.981 461 R CA -1.950 54.178 56.100 0.046 0.000 0.905 461 R CB 1.179 31.480 30.300 0.002 0.000 1.099 461 R HN 0.542 nan 8.270 nan 0.000 0.459 462 P HA -0.022 nan 4.420 nan 0.000 0.271 462 P C -0.489 176.566 177.300 -0.409 0.000 1.216 462 P CA -0.526 61.882 63.100 -1.155 0.000 0.776 462 P CB 0.727 31.654 31.700 -1.288 0.000 0.881 463 L N 2.342 123.421 121.223 -0.239 0.000 2.578 463 L HA 0.088 4.428 4.340 -0.000 0.000 0.279 463 L C 0.536 177.344 176.870 -0.103 0.000 1.227 463 L CA 1.055 55.835 54.840 -0.100 0.000 0.900 463 L CB -0.147 41.893 42.059 -0.031 0.000 1.144 463 L HN 0.427 nan 8.230 nan 0.000 0.496 464 S N 2.110 117.769 115.700 -0.067 0.000 2.704 464 S HA 0.602 5.072 4.470 -0.000 0.000 0.305 464 S C 0.517 175.099 174.600 -0.030 0.000 1.107 464 S CA -0.301 57.867 58.200 -0.053 0.000 0.993 464 S CB 1.667 64.842 63.200 -0.042 0.000 1.110 464 S HN 0.725 nan 8.310 nan 0.000 0.534 465 S N 1.436 117.120 115.700 -0.026 0.000 2.629 465 S HA 0.312 4.782 4.470 -0.000 0.000 0.236 465 S C 0.086 174.675 174.600 -0.019 0.000 1.010 465 S CA -0.366 57.824 58.200 -0.018 0.000 0.981 465 S CB -0.072 63.117 63.200 -0.018 0.000 0.919 465 S HN 0.658 nan 8.310 nan 0.000 0.514 466 M N 2.037 121.627 119.600 -0.015 0.000 2.248 466 M HA 0.065 4.545 4.480 -0.000 0.000 0.345 466 M C -0.101 176.193 176.300 -0.010 0.000 1.243 466 M CA 0.793 56.089 55.300 -0.007 0.000 1.090 466 M CB 0.109 32.719 32.600 0.016 0.000 1.683 466 M HN -0.064 nan 8.290 nan 0.000 0.450 467 T N 3.022 117.559 114.554 -0.029 0.000 3.624 467 T HA 0.272 4.622 4.350 -0.000 0.000 0.244 467 T C -2.494 172.168 174.700 -0.063 0.000 1.063 467 T CA -1.073 61.004 62.100 -0.039 0.000 1.252 467 T CB -0.235 68.606 68.868 -0.045 0.000 1.021 467 T HN 0.438 nan 8.240 nan 0.000 0.590 468 P HA 0.281 nan 4.420 nan 0.000 0.267 468 P C -0.431 176.880 177.300 0.019 0.000 1.205 468 P CA 0.315 63.434 63.100 0.031 0.000 0.765 468 P CB 0.705 32.484 31.700 0.130 0.000 0.828 469 T N 3.604 118.164 114.554 0.010 0.000 2.900 469 T HA 0.630 4.980 4.350 -0.000 0.000 0.303 469 T C -0.247 174.481 174.700 0.047 0.000 1.142 469 T CA -0.381 61.738 62.100 0.031 0.000 1.007 469 T CB 1.134 70.005 68.868 0.005 0.000 1.156 469 T HN 0.230 nan 8.240 nan 0.000 0.490 470 I N 2.488 123.107 120.570 0.082 0.000 2.534 470 I HA 0.410 4.580 4.170 -0.000 0.000 0.288 470 I C -1.397 174.752 176.117 0.053 0.000 1.077 470 I CA -0.907 60.406 61.300 0.022 0.000 1.051 470 I CB 1.920 39.932 38.000 0.021 0.000 1.234 470 I HN 0.291 nan 8.210 nan 0.000 0.425 471 L N 6.120 127.309 121.223 -0.057 0.000 2.322 471 L HA 0.549 4.889 4.340 -0.000 0.000 0.279 471 L C -0.761 176.010 176.870 -0.165 0.000 1.036 471 L CA 0.076 54.938 54.840 0.037 0.000 0.807 471 L CB 1.033 43.124 42.059 0.053 0.000 1.226 471 L HN 0.281 nan 8.230 nan 0.000 0.433 472 F N 1.762 121.740 119.950 0.046 0.000 2.538 472 F HA 0.696 5.223 4.527 -0.000 0.000 0.325 472 F C -0.001 175.818 175.800 0.032 0.000 1.066 472 F CA -0.848 57.176 58.000 0.040 0.000 0.946 472 F CB 1.910 40.923 39.000 0.021 0.000 1.199 472 F HN 0.195 nan 8.300 nan 0.000 0.473 473 K N 1.571 122.084 120.400 0.188 0.000 2.565 473 K HA 0.297 4.617 4.320 -0.000 0.000 0.249 473 K C -1.063 175.592 176.600 0.090 0.000 0.958 473 K CA -0.579 55.777 56.287 0.115 0.000 0.806 473 K CB 0.713 33.261 32.500 0.081 0.000 1.194 473 K HN 0.553 nan 8.250 nan 0.000 0.434 474 D N 3.943 124.385 120.400 0.069 0.000 2.708 474 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 474 D C -0.660 175.661 176.300 0.035 0.000 1.146 474 D CA 1.591 55.614 54.000 0.037 0.000 0.662 474 D CB -0.575 40.236 40.800 0.018 0.000 1.059 474 D HN 0.851 nan 8.370 nan 0.000 0.428 475 D N -1.567 118.882 120.400 0.082 0.000 3.028 475 D HA -0.196 4.444 4.640 -0.000 0.000 0.207 475 D C 0.072 176.480 176.300 0.179 0.000 1.100 475 D CA 1.395 55.452 54.000 0.095 0.000 0.995 475 D CB -0.605 40.206 40.800 0.017 0.000 1.108 475 D HN 0.509 nan 8.370 nan 0.000 0.421 476 K N 0.239 120.717 120.400 0.130 0.000 2.259 476 K HA 0.451 4.771 4.320 -0.000 0.000 0.252 476 K C -2.570 174.029 176.600 -0.002 0.000 0.936 476 K CA -1.801 54.469 56.287 -0.027 0.000 0.810 476 K CB 2.454 34.592 32.500 -0.603 0.000 1.143 476 K HN -0.142 nan 8.250 nan 0.000 0.427 477 P HA -0.023 nan 4.420 nan 0.000 0.271 477 P C 0.292 177.544 177.300 -0.079 0.000 1.226 477 P CA -0.076 62.667 63.100 -0.596 0.000 0.765 477 P CB 0.912 32.305 31.700 -0.512 0.000 0.835 478 V N 1.185 121.016 119.914 -0.138 0.000 3.548 478 V HA 0.397 4.517 4.120 -0.000 0.000 0.279 478 V C 0.189 176.271 176.094 -0.021 0.000 1.446 478 V CA 0.118 62.417 62.300 -0.002 0.000 1.023 478 V CB 0.153 32.008 31.823 0.052 0.000 0.820 478 V HN 0.317 nan 8.190 nan 0.000 0.438 479 L N 1.805 122.990 121.223 -0.063 0.000 2.513 479 L HA 0.800 5.140 4.340 -0.000 0.000 0.261 479 L C -0.477 176.369 176.870 -0.039 0.000 0.945 479 L CA 0.418 55.242 54.840 -0.027 0.000 0.848 479 L CB 2.241 44.312 42.059 0.020 0.000 1.334 479 L HN 0.420 nan 8.230 nan 0.000 0.407 480 T N 1.479 116.027 114.554 -0.009 0.000 2.885 480 T HA 0.935 5.285 4.350 -0.000 0.000 0.285 480 T C -0.868 173.846 174.700 0.022 0.000 1.019 480 T CA -0.646 61.465 62.100 0.019 0.000 1.010 480 T CB 1.722 70.627 68.868 0.061 0.000 1.022 480 T HN 0.485 nan 8.240 nan 0.000 0.466 481 V N 0.685 120.601 119.914 0.003 0.000 3.012 481 V HA 0.949 5.069 4.120 -0.000 0.000 0.307 481 V C 0.334 176.262 176.094 -0.277 0.000 1.166 481 V CA -0.458 61.798 62.300 -0.074 0.000 0.974 481 V CB 1.804 33.589 31.823 -0.064 0.000 1.040 481 V HN 1.507 nan 8.190 nan 0.000 0.428 482 G N 0.943 109.401 108.800 -0.569 0.000 2.523 482 G HA2 0.735 4.695 3.960 -0.000 0.000 0.291 482 G HA3 0.735 4.695 3.960 -0.000 0.000 0.291 482 G C -1.358 173.139 174.900 -0.672 0.000 1.450 482 G CA 0.095 44.502 45.100 -1.155 0.000 0.790 482 G HN 1.175 nan 8.290 nan 0.000 0.496 483 S N -0.125 115.348 115.700 -0.378 0.000 2.578 483 S HA 0.831 5.301 4.470 -0.000 0.000 0.272 483 S C -3.151 171.428 174.600 -0.035 0.000 1.145 483 S CA -0.630 57.509 58.200 -0.102 0.000 0.835 483 S CB 2.462 65.610 63.200 -0.087 0.000 1.104 483 S HN 0.593 nan 8.310 nan 0.000 0.458 484 P HA 0.697 nan 4.420 nan 0.000 0.289 484 P C 0.200 177.470 177.300 -0.050 0.000 1.300 484 P CA 0.105 63.196 63.100 -0.015 0.000 0.828 484 P CB 1.365 33.062 31.700 -0.004 0.000 1.235 485 G N -2.263 106.498 108.800 -0.065 0.000 2.240 485 G HA2 0.258 4.218 3.960 -0.000 0.000 0.181 485 G HA3 0.258 4.218 3.960 -0.000 0.000 0.181 485 G C 0.516 175.338 174.900 -0.130 0.000 1.028 485 G CA 0.480 45.520 45.100 -0.100 0.000 0.760 485 G HN 0.888 nan 8.290 nan 0.000 0.508 486 G N 0.291 109.034 108.800 -0.094 0.000 2.574 486 G HA2 0.121 4.081 3.960 -0.000 0.000 0.286 486 G HA3 0.121 4.081 3.960 -0.000 0.000 0.286 486 G C 1.556 176.394 174.900 -0.102 0.000 1.212 486 G CA 2.156 47.203 45.100 -0.089 0.000 0.979 486 G HN 1.854 nan 8.290 nan 0.000 0.557 487 A N -0.951 121.809 122.820 -0.100 0.000 2.070 487 A HA 0.132 4.452 4.320 -0.000 0.000 0.220 487 A C 2.665 180.176 177.584 -0.122 0.000 1.159 487 A CA 3.439 55.448 52.037 -0.048 0.000 0.656 487 A CB -1.089 17.954 19.000 0.071 0.000 0.800 487 A HN 2.300 nan 8.150 nan 0.000 0.453 488 T N -1.949 112.361 114.554 -0.406 0.000 2.995 488 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 488 T C 1.709 176.311 174.700 -0.164 0.000 1.091 488 T CA 1.090 62.891 62.100 -0.498 0.000 1.128 488 T CB -0.684 67.797 68.868 -0.645 0.000 0.891 488 T HN 0.395 nan 8.240 nan 0.000 0.492 489 I N 1.169 121.668 120.570 -0.118 0.000 2.185 489 I HA -0.200 3.970 4.170 -0.000 0.000 0.246 489 I C 2.449 178.543 176.117 -0.038 0.000 1.088 489 I CA 1.734 62.991 61.300 -0.071 0.000 1.347 489 I CB -0.458 37.505 38.000 -0.062 0.000 1.041 489 I HN 0.299 nan 8.210 nan 0.000 0.415 490 I N -0.111 120.453 120.570 -0.009 0.000 2.226 490 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 490 I C 2.577 178.710 176.117 0.026 0.000 1.100 490 I CA 1.282 62.588 61.300 0.011 0.000 1.374 490 I CB -0.491 37.528 38.000 0.031 0.000 1.057 490 I HN 0.137 nan 8.210 nan 0.000 0.413 491 S N 0.258 115.998 115.700 0.067 0.000 2.383 491 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 491 S C 2.241 176.871 174.600 0.051 0.000 1.026 491 S CA 1.436 59.691 58.200 0.091 0.000 0.981 491 S CB -0.126 63.201 63.200 0.211 0.000 0.818 491 S HN 0.369 nan 8.310 nan 0.000 0.472 492 S N 1.008 116.722 115.700 0.023 0.000 2.368 492 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 492 S C 1.987 176.586 174.600 -0.002 0.000 1.029 492 S CA 0.925 59.134 58.200 0.014 0.000 0.988 492 S CB -0.260 62.932 63.200 -0.013 0.000 0.838 492 S HN 0.320 nan 8.310 nan 0.000 0.462 493 V N 1.790 121.688 119.914 -0.026 0.000 2.453 493 V HA -0.080 4.040 4.120 -0.000 0.000 0.247 493 V C 2.200 178.278 176.094 -0.026 0.000 1.048 493 V CA 1.288 63.564 62.300 -0.040 0.000 1.049 493 V CB -0.598 31.189 31.823 -0.060 0.000 0.672 493 V HN 0.369 nan 8.190 nan 0.000 0.457 494 L N 0.129 121.339 121.223 -0.022 0.000 1.989 494 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 494 L C 2.461 179.280 176.870 -0.084 0.000 1.071 494 L CA 2.099 56.918 54.840 -0.034 0.000 0.749 494 L CB -0.627 41.420 42.059 -0.020 0.000 0.890 494 L HN 0.312 nan 8.230 nan 0.000 0.431 495 Q N -1.272 118.473 119.800 -0.092 0.000 2.084 495 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 495 Q C 2.020 177.889 176.000 -0.218 0.000 0.978 495 Q CA 2.187 57.848 55.803 -0.236 0.000 0.844 495 Q CB -0.239 28.468 28.738 -0.051 0.000 0.898 495 Q HN 0.575 nan 8.270 nan 0.000 0.426 496 T N 1.086 115.639 114.554 -0.001 0.000 2.708 496 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 496 T C 1.810 176.558 174.700 0.080 0.000 1.037 496 T CA 1.036 63.190 62.100 0.090 0.000 1.146 496 T CB -0.177 68.725 68.868 0.056 0.000 0.865 496 T HN 0.209 nan 8.240 nan 0.000 0.435 497 I N 0.414 121.000 120.570 0.026 0.000 2.286 497 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 497 I C 2.109 178.250 176.117 0.041 0.000 1.115 497 I CA 0.691 62.026 61.300 0.058 0.000 1.392 497 I CB -0.271 37.744 38.000 0.025 0.000 1.065 497 I HN 0.159 nan 8.210 nan 0.000 0.418 498 L N -0.184 120.994 121.223 -0.075 0.000 2.017 498 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 498 L C 2.416 179.321 176.870 0.058 0.000 1.073 498 L CA 2.024 56.805 54.840 -0.099 0.000 0.745 498 L CB -1.208 40.682 42.059 -0.282 0.000 0.894 498 L HN 0.170 nan 8.230 nan 0.000 0.432 499 Y N -1.511 118.921 120.300 0.221 0.000 2.200 499 Y HA -0.221 4.329 4.550 -0.000 0.000 0.290 499 Y C 2.908 178.945 175.900 0.229 0.000 1.137 499 Y CA 1.537 59.776 58.100 0.231 0.000 1.163 499 Y CB -1.032 37.490 38.460 0.104 0.000 0.988 499 Y HN 0.347 nan 8.280 nan 0.000 0.518 500 H N -0.480 118.724 119.070 0.223 0.000 2.395 500 H HA 0.000 4.556 4.556 -0.000 0.000 0.299 500 H C 1.882 177.276 175.328 0.110 0.000 1.070 500 H CA 1.835 57.970 56.048 0.145 0.000 1.356 500 H CB -0.173 29.646 29.762 0.096 0.000 1.401 500 H HN 0.260 nan 8.280 nan 0.000 0.524 501 I N -0.782 119.813 120.570 0.041 0.000 2.512 501 I HA -0.021 4.149 4.170 -0.000 0.000 0.247 501 I C 2.220 178.310 176.117 -0.046 0.000 1.094 501 I CA 0.877 62.141 61.300 -0.059 0.000 1.427 501 I CB -0.007 37.989 38.000 -0.007 0.000 1.149 501 I HN 0.191 nan 8.210 nan 0.000 0.438 502 E N 0.851 121.036 120.200 -0.025 0.000 2.107 502 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 502 E C 1.540 178.006 176.600 -0.224 0.000 0.982 502 E CA 1.665 57.984 56.400 -0.134 0.000 0.809 502 E CB -0.119 29.477 29.700 -0.174 0.000 0.756 502 E HN 0.480 nan 8.360 nan 0.000 0.459 503 Y N -0.652 119.679 120.300 0.052 0.000 2.457 503 Y HA 0.299 4.849 4.550 -0.000 0.000 0.263 503 Y C 1.384 177.303 175.900 0.033 0.000 1.164 503 Y CA 0.389 58.530 58.100 0.069 0.000 1.274 503 Y CB 0.729 39.277 38.460 0.147 0.000 1.097 503 Y HN 0.182 nan 8.280 nan 0.000 0.523 504 G N 0.621 109.473 108.800 0.087 0.000 2.283 504 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.280 504 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.280 504 G C 0.028 174.959 174.900 0.052 0.000 1.029 504 G CA -0.033 45.071 45.100 0.007 0.000 0.840 504 G HN 0.016 nan 8.290 nan 0.000 0.505 505 M N 0.444 120.123 119.600 0.132 0.000 2.235 505 M HA 0.358 4.838 4.480 -0.000 0.000 0.351 505 M C 0.828 177.257 176.300 0.216 0.000 1.178 505 M CA -1.456 53.937 55.300 0.155 0.000 1.143 505 M CB 0.848 33.551 32.600 0.172 0.000 1.530 505 M HN 0.355 nan 8.290 nan 0.000 0.461 506 E N 1.696 121.992 120.200 0.160 0.000 2.467 506 E HA -0.102 4.248 4.350 -0.000 0.000 0.264 506 E C 0.535 177.258 176.600 0.206 0.000 1.020 506 E CA -0.098 56.405 56.400 0.172 0.000 0.945 506 E CB 0.724 30.477 29.700 0.087 0.000 0.942 506 E HN 0.657 nan 8.360 nan 0.000 0.449 507 L N 5.252 126.559 121.223 0.140 0.000 2.012 507 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 507 L C 2.301 179.162 176.870 -0.015 0.000 1.073 507 L CA 2.336 57.135 54.840 -0.068 0.000 0.748 507 L CB -0.714 41.209 42.059 -0.226 0.000 0.891 507 L HN 0.582 nan 8.230 nan 0.000 0.431 508 K N -0.145 120.257 120.400 0.004 0.000 2.097 508 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 508 K C 1.941 178.548 176.600 0.012 0.000 1.049 508 K CA 1.597 57.886 56.287 0.004 0.000 0.933 508 K CB -0.549 31.954 32.500 0.004 0.000 0.717 508 K HN 0.402 nan 8.250 nan 0.000 0.442 509 A N 0.501 123.334 122.820 0.022 0.000 1.898 509 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 509 A C 2.379 179.967 177.584 0.007 0.000 1.181 509 A CA 1.784 53.824 52.037 0.003 0.000 0.620 509 A CB -1.035 17.968 19.000 0.004 0.000 0.819 509 A HN 0.416 nan 8.150 nan 0.000 0.442 510 A N -0.441 122.426 122.820 0.079 0.000 1.883 510 A HA -0.066 4.253 4.320 -0.000 0.000 0.217 510 A C 2.229 179.898 177.584 0.140 0.000 1.186 510 A CA 1.917 54.053 52.037 0.165 0.000 0.624 510 A CB -1.031 18.123 19.000 0.258 0.000 0.822 510 A HN 0.404 nan 8.150 nan 0.000 0.444 511 V N 0.375 120.334 119.914 0.074 0.000 2.343 511 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 511 V C 2.305 178.422 176.094 0.037 0.000 1.051 511 V CA 2.118 64.451 62.300 0.055 0.000 1.036 511 V CB -0.633 31.202 31.823 0.021 0.000 0.654 511 V HN 0.544 nan 8.190 nan 0.000 0.451 512 E N -0.184 120.020 120.200 0.006 0.000 2.435 512 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 512 E C 0.957 177.526 176.600 -0.052 0.000 1.029 512 E CA -0.092 56.298 56.400 -0.016 0.000 0.865 512 E CB -0.118 29.567 29.700 -0.025 0.000 0.833 512 E HN 0.646 nan 8.360 nan 0.000 0.510 513 E N 2.367 122.505 120.200 -0.103 0.000 2.465 513 E HA 0.001 4.351 4.350 -0.000 0.000 0.260 513 E C -2.441 174.082 176.600 -0.129 0.000 0.980 513 E CA -1.822 54.420 56.400 -0.264 0.000 0.927 513 E CB 0.478 29.731 29.700 -0.744 0.000 0.934 513 E HN -0.183 nan 8.360 nan 0.000 0.459 514 P HA 0.019 nan 4.420 nan 0.000 0.265 514 P C -0.769 176.569 177.300 0.065 0.000 1.193 514 P CA 0.513 63.606 63.100 -0.012 0.000 0.765 514 P CB 0.567 32.258 31.700 -0.015 0.000 0.823 515 R N 2.505 123.073 120.500 0.113 0.000 2.782 515 R HA 0.764 5.104 4.340 -0.000 0.000 0.258 515 R C 0.255 176.672 176.300 0.195 0.000 1.055 515 R CA -0.988 55.215 56.100 0.173 0.000 1.065 515 R CB 1.222 31.615 30.300 0.155 0.000 1.172 515 R HN 0.496 nan 8.270 nan 0.000 0.510 516 I N -2.153 118.555 120.570 0.231 0.000 3.145 516 I HA 0.628 4.798 4.170 -0.000 0.000 0.313 516 I C -1.516 174.799 176.117 0.330 0.000 1.122 516 I CA -1.170 60.322 61.300 0.320 0.000 0.987 516 I CB 2.426 40.638 38.000 0.353 0.000 1.236 516 I HN 0.640 nan 8.210 nan 0.000 0.453 517 Y N 1.173 121.578 120.300 0.174 0.000 2.480 517 Y HA 0.687 5.237 4.550 -0.000 0.000 0.329 517 Y C -1.849 174.024 175.900 -0.046 0.000 1.127 517 Y CA -0.194 57.939 58.100 0.055 0.000 1.037 517 Y CB 2.286 40.766 38.460 0.033 0.000 1.320 517 Y HN 0.784 nan 8.280 nan 0.000 0.446 518 T N 5.377 119.378 114.554 -0.921 0.000 3.237 518 T HA 0.204 4.554 4.350 -0.000 0.000 0.319 518 T C -0.299 173.805 174.700 -0.992 0.000 1.037 518 T CA -0.914 60.527 62.100 -1.098 0.000 1.048 518 T CB 0.872 69.097 68.868 -1.070 0.000 1.081 518 T HN 0.732 nan 8.240 nan 0.000 0.455 519 N N 0.712 118.854 118.700 -0.931 0.000 2.236 519 N HA 0.119 4.859 4.740 -0.000 0.000 0.196 519 N C 0.332 175.659 175.510 -0.305 0.000 1.114 519 N CA -0.315 52.446 53.050 -0.482 0.000 0.859 519 N CB 0.591 38.918 38.487 -0.266 0.000 0.982 519 N HN 0.678 nan 8.380 nan 0.000 0.493 520 S N -1.469 114.013 115.700 -0.363 0.000 2.636 520 S HA 0.329 4.799 4.470 -0.000 0.000 0.266 520 S C 0.313 174.792 174.600 -0.201 0.000 1.147 520 S CA -0.722 57.353 58.200 -0.209 0.000 0.815 520 S CB 0.644 63.778 63.200 -0.111 0.000 1.119 520 S HN -0.190 nan 8.310 nan 0.000 0.470 521 M N 1.844 121.429 119.600 -0.025 0.000 2.549 521 M HA 0.058 4.538 4.480 -0.000 0.000 0.260 521 M C 1.565 177.998 176.300 0.222 0.000 1.076 521 M CA 1.360 56.746 55.300 0.142 0.000 1.090 521 M CB -1.496 31.153 32.600 0.082 0.000 1.418 521 M HN 0.902 nan 8.290 nan 0.000 0.486 522 S N -2.474 113.285 115.700 0.099 0.000 2.602 522 S HA 0.258 4.728 4.470 -0.000 0.000 0.240 522 S C 0.492 175.156 174.600 0.107 0.000 0.992 522 S CA -0.488 57.780 58.200 0.113 0.000 0.971 522 S CB 0.248 63.482 63.200 0.058 0.000 0.855 522 S HN 0.201 nan 8.310 nan 0.000 0.481 523 S N 0.501 116.218 115.700 0.029 0.000 2.737 523 S HA 0.665 5.135 4.470 -0.000 0.000 0.269 523 S C -1.759 172.694 174.600 -0.246 0.000 1.150 523 S CA -0.435 57.750 58.200 -0.024 0.000 1.077 523 S CB 0.517 63.684 63.200 -0.054 0.000 1.075 523 S HN 0.409 nan 8.310 nan 0.000 0.476 524 Y N 2.520 122.772 120.300 -0.080 0.000 2.512 524 Y HA 0.698 5.248 4.550 -0.000 0.000 0.348 524 Y C 0.351 176.331 175.900 0.133 0.000 0.990 524 Y CA -0.945 57.080 58.100 -0.126 0.000 1.033 524 Y CB 2.085 40.309 38.460 -0.394 0.000 1.259 524 Y HN 0.515 nan 8.280 nan 0.000 0.461 525 R N 2.011 122.759 120.500 0.413 0.000 2.626 525 R HA 0.514 4.854 4.340 -0.000 0.000 0.274 525 R C -1.996 174.623 176.300 0.531 0.000 1.031 525 R CA -1.162 55.179 56.100 0.402 0.000 0.898 525 R CB 2.572 33.056 30.300 0.307 0.000 1.222 525 R HN 0.713 nan 8.270 nan 0.000 0.455 526 Y N -1.475 119.001 120.300 0.293 0.000 2.534 526 Y HA 0.516 5.065 4.550 -0.000 0.000 0.345 526 Y C -0.812 175.149 175.900 0.101 0.000 1.031 526 Y CA -1.224 56.990 58.100 0.190 0.000 1.022 526 Y CB 1.450 39.964 38.460 0.090 0.000 1.292 526 Y HN 0.384 nan 8.280 nan 0.000 0.459 527 E N 1.222 121.496 120.200 0.123 0.000 2.283 527 E HA 0.114 4.463 4.350 -0.000 0.000 0.267 527 E C -1.306 175.348 176.600 0.090 0.000 1.045 527 E CA -0.966 55.449 56.400 0.024 0.000 0.884 527 E CB 1.091 30.816 29.700 0.041 0.000 1.106 527 E HN 0.764 nan 8.360 nan 0.000 0.408 528 D N -0.607 119.808 120.400 0.025 0.000 2.493 528 D HA 0.150 4.790 4.640 -0.000 0.000 0.240 528 D C 0.741 177.072 176.300 0.052 0.000 1.142 528 D CA 1.842 55.876 54.000 0.056 0.000 0.872 528 D CB 0.290 41.100 40.800 0.016 0.000 1.173 528 D HN 0.567 nan 8.370 nan 0.000 0.467 529 G N 1.984 110.819 108.800 0.058 0.000 2.428 529 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.199 529 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.199 529 G C 0.138 175.034 174.900 -0.007 0.000 1.005 529 G CA -0.092 45.013 45.100 0.009 0.000 0.671 529 G HN 0.624 nan 8.290 nan 0.000 0.485 530 V N 3.618 123.548 119.914 0.026 0.000 2.458 530 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 530 V C -1.407 174.625 176.094 -0.103 0.000 1.009 530 V CA -0.607 61.660 62.300 -0.055 0.000 1.091 530 V CB 0.608 32.386 31.823 -0.075 0.000 0.960 530 V HN 0.230 nan 8.190 nan 0.000 0.476 531 P HA 0.024 nan 4.420 nan 0.000 0.261 531 P C 0.632 177.849 177.300 -0.138 0.000 1.173 531 P CA -0.030 63.009 63.100 -0.102 0.000 0.760 531 P CB 0.466 32.112 31.700 -0.089 0.000 0.783 532 K N 3.247 123.584 120.400 -0.106 0.000 2.057 532 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 532 K C 1.401 177.936 176.600 -0.107 0.000 1.049 532 K CA 1.752 57.970 56.287 -0.116 0.000 0.931 532 K CB -0.942 31.518 32.500 -0.066 0.000 0.714 532 K HN 0.625 nan 8.250 nan 0.000 0.440 533 D N 1.089 121.442 120.400 -0.078 0.000 2.158 533 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 533 D C 1.951 178.204 176.300 -0.078 0.000 0.995 533 D CA 0.978 54.940 54.000 -0.063 0.000 0.846 533 D CB -0.537 40.236 40.800 -0.045 0.000 0.941 533 D HN -0.034 nan 8.370 nan 0.000 0.456 534 V N 0.626 120.477 119.914 -0.105 0.000 2.307 534 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 534 V C 2.742 178.726 176.094 -0.182 0.000 1.045 534 V CA 1.071 63.296 62.300 -0.126 0.000 1.024 534 V CB -0.475 31.263 31.823 -0.141 0.000 0.651 534 V HN 0.084 nan 8.190 nan 0.000 0.449 535 L N -0.191 120.869 121.223 -0.270 0.000 2.079 535 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 535 L C 2.602 179.376 176.870 -0.160 0.000 1.081 535 L CA 1.939 56.564 54.840 -0.358 0.000 0.752 535 L CB -0.850 40.923 42.059 -0.477 0.000 0.896 535 L HN 0.237 nan 8.230 nan 0.000 0.433 536 S N -0.885 114.750 115.700 -0.110 0.000 2.355 536 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 536 S C 1.990 176.578 174.600 -0.020 0.000 1.031 536 S CA 1.399 59.569 58.200 -0.051 0.000 0.993 536 S CB -0.150 63.023 63.200 -0.046 0.000 0.859 536 S HN 0.303 nan 8.310 nan 0.000 0.453 537 K N 1.666 122.053 120.400 -0.022 0.000 2.057 537 K HA 0.065 4.385 4.320 -0.000 0.000 0.207 537 K C 1.839 178.467 176.600 0.046 0.000 1.049 537 K CA 1.157 57.447 56.287 0.005 0.000 0.931 537 K CB -0.514 31.985 32.500 -0.001 0.000 0.714 537 K HN 0.282 nan 8.250 nan 0.000 0.440 538 L N 0.491 121.752 121.223 0.064 0.000 1.994 538 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 538 L C 1.955 178.975 176.870 0.251 0.000 1.071 538 L CA 1.470 56.438 54.840 0.214 0.000 0.745 538 L CB -0.623 41.547 42.059 0.184 0.000 0.892 538 L HN 0.268 nan 8.230 nan 0.000 0.431 539 N N 0.324 119.117 118.700 0.155 0.000 2.244 539 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 539 N C 1.763 177.291 175.510 0.030 0.000 1.016 539 N CA 1.294 54.400 53.050 0.094 0.000 0.866 539 N CB -0.448 38.070 38.487 0.051 0.000 0.980 539 N HN 0.314 nan 8.380 nan 0.000 0.430 540 G N 0.059 108.874 108.800 0.025 0.000 2.443 540 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 540 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 540 G C 1.348 176.244 174.900 -0.007 0.000 1.131 540 G CA 0.283 45.386 45.100 0.004 0.000 0.775 540 G HN 0.267 nan 8.290 nan 0.000 0.547 541 M N 0.034 119.636 119.600 0.005 0.000 2.557 541 M HA 0.184 4.664 4.480 -0.000 0.000 0.259 541 M C 1.957 178.187 176.300 -0.116 0.000 1.086 541 M CA 1.086 56.365 55.300 -0.035 0.000 1.096 541 M CB 0.344 32.944 32.600 0.001 0.000 1.424 541 M HN 0.399 nan 8.290 nan 0.000 0.488 542 G N -1.430 107.300 108.800 -0.117 0.000 2.296 542 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.188 542 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.188 542 G C 0.063 174.844 174.900 -0.198 0.000 1.000 542 G CA -0.650 44.358 45.100 -0.155 0.000 0.672 542 G HN 0.410 nan 8.290 nan 0.000 0.483 543 H N 0.524 119.545 119.070 -0.082 0.000 2.745 543 H HA 0.432 4.988 4.556 -0.000 0.000 0.373 543 H C 0.289 175.276 175.328 -0.568 0.000 1.226 543 H CA 0.361 56.225 56.048 -0.306 0.000 1.435 543 H CB 0.803 30.473 29.762 -0.153 0.000 1.461 543 H HN -0.036 nan 8.280 nan 0.000 0.616 544 K N 2.345 122.017 120.400 -1.213 0.000 3.202 544 K HA 0.165 4.485 4.320 -0.000 0.000 0.206 544 K C -0.626 175.519 176.600 -0.758 0.000 1.142 544 K CA -0.423 55.394 56.287 -0.784 0.000 0.979 544 K CB -0.399 31.848 32.500 -0.420 0.000 0.863 544 K HN 0.245 nan 8.250 nan 0.000 0.479 545 F N 0.775 120.432 119.950 -0.488 0.000 2.572 545 F HA 0.166 4.693 4.527 -0.000 0.000 0.370 545 F C 1.826 177.648 175.800 0.037 0.000 1.103 545 F CA 0.465 58.409 58.000 -0.093 0.000 1.286 545 F CB 0.381 39.290 39.000 -0.151 0.000 1.105 545 F HN 0.222 nan 8.300 nan 0.000 0.583 546 G N 0.808 109.845 108.800 0.393 0.000 2.553 546 G HA2 0.301 4.261 3.960 -0.000 0.000 0.278 546 G HA3 0.301 4.261 3.960 -0.000 0.000 0.278 546 G C 0.809 175.908 174.900 0.332 0.000 1.349 546 G CA 0.042 45.314 45.100 0.287 0.000 1.037 546 G HN 0.689 nan 8.290 nan 0.000 0.508 547 T N -2.741 111.944 114.554 0.218 0.000 3.067 547 T HA 0.187 4.536 4.350 -0.000 0.000 0.261 547 T C 1.028 175.861 174.700 0.221 0.000 1.110 547 T CA 0.822 63.035 62.100 0.188 0.000 1.113 547 T CB -0.214 68.718 68.868 0.107 0.000 0.917 547 T HN 0.777 nan 8.240 nan 0.000 0.499 548 S N 1.402 117.211 115.700 0.182 0.000 2.570 548 S HA 0.731 5.201 4.470 -0.000 0.000 0.286 548 S C -3.191 171.271 174.600 -0.230 0.000 1.099 548 S CA -1.641 56.596 58.200 0.063 0.000 0.913 548 S CB 2.339 65.549 63.200 0.018 0.000 1.085 548 S HN 0.128 nan 8.310 nan 0.000 0.480 549 P HA 0.613 nan 4.420 nan 0.000 0.278 549 P C -0.825 176.279 177.300 -0.328 0.000 1.266 549 P CA -0.570 62.112 63.100 -0.697 0.000 0.807 549 P CB 1.091 32.559 31.700 -0.387 0.000 1.094 550 V N -3.474 116.275 119.914 -0.275 0.000 3.087 550 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 550 V C -0.699 175.343 176.094 -0.087 0.000 1.187 550 V CA -1.033 61.189 62.300 -0.130 0.000 0.999 550 V CB 1.831 33.601 31.823 -0.088 0.000 1.049 550 V HN 0.311 nan 8.190 nan 0.000 0.431 551 D N 1.766 122.133 120.400 -0.054 0.000 2.372 551 D HA 0.585 5.225 4.640 -0.000 0.000 0.243 551 D C -0.482 175.798 176.300 -0.032 0.000 1.121 551 D CA 0.449 54.429 54.000 -0.034 0.000 0.898 551 D CB 1.753 42.536 40.800 -0.028 0.000 1.202 551 D HN 0.604 nan 8.370 nan 0.000 0.428 552 I N 1.231 121.791 120.570 -0.018 0.000 2.468 552 I HA 0.396 4.566 4.170 -0.000 0.000 0.284 552 I C 0.741 176.844 176.117 -0.024 0.000 1.038 552 I CA -0.393 60.891 61.300 -0.027 0.000 1.083 552 I CB 1.455 39.463 38.000 0.013 0.000 1.223 552 I HN 0.512 nan 8.210 nan 0.000 0.443 553 G N 5.161 113.934 108.800 -0.046 0.000 2.782 553 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.228 553 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.228 553 G C -0.693 174.197 174.900 -0.018 0.000 1.372 553 G CA -0.366 44.713 45.100 -0.035 0.000 0.862 553 G HN 0.861 nan 8.290 nan 0.000 0.547 554 N N -1.327 117.369 118.700 -0.008 0.000 2.969 554 N HA 0.406 5.146 4.740 -0.000 0.000 0.230 554 N C -0.829 174.696 175.510 0.025 0.000 1.397 554 N CA -0.130 52.925 53.050 0.008 0.000 0.762 554 N CB 1.289 39.781 38.487 0.008 0.000 1.495 554 N HN 0.770 nan 8.380 nan 0.000 0.583 555 V N 3.127 123.054 119.914 0.021 0.000 2.432 555 V HA 0.410 4.530 4.120 -0.000 0.000 0.271 555 V C -0.074 176.056 176.094 0.060 0.000 1.046 555 V CA -0.298 62.016 62.300 0.024 0.000 0.945 555 V CB 1.189 33.015 31.823 0.005 0.000 0.992 555 V HN 0.485 nan 8.190 nan 0.000 0.471 556 Q N 2.989 122.870 119.800 0.135 0.000 2.274 556 Q HA 0.706 5.046 4.340 -0.000 0.000 0.260 556 Q C -0.405 175.681 176.000 0.144 0.000 0.974 556 Q CA -0.252 55.637 55.803 0.143 0.000 0.876 556 Q CB 2.230 31.077 28.738 0.181 0.000 1.297 556 Q HN 0.721 nan 8.270 nan 0.000 0.446 557 S N 2.081 117.827 115.700 0.077 0.000 2.537 557 S HA 0.725 5.195 4.470 -0.000 0.000 0.270 557 S C -1.432 173.184 174.600 0.027 0.000 1.142 557 S CA -0.572 57.655 58.200 0.045 0.000 0.870 557 S CB 1.013 64.205 63.200 -0.014 0.000 1.112 557 S HN 0.518 nan 8.310 nan 0.000 0.466 558 I N 2.510 123.097 120.570 0.029 0.000 2.545 558 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 558 I C -0.289 175.842 176.117 0.024 0.000 1.040 558 I CA -0.611 60.713 61.300 0.040 0.000 1.068 558 I CB 2.309 40.350 38.000 0.069 0.000 1.251 558 I HN 0.589 nan 8.210 nan 0.000 0.424 559 S N 6.469 122.184 115.700 0.025 0.000 2.501 559 S HA 0.747 5.217 4.470 -0.000 0.000 0.301 559 S C -0.872 173.731 174.600 0.005 0.000 1.096 559 S CA -0.485 57.716 58.200 0.003 0.000 1.063 559 S CB 0.919 64.113 63.200 -0.010 0.000 1.042 559 S HN 0.436 nan 8.310 nan 0.000 0.494 560 I N 3.424 123.950 120.570 -0.074 0.000 2.447 560 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 560 I C -0.977 174.908 176.117 -0.387 0.000 1.023 560 I CA -0.656 60.470 61.300 -0.291 0.000 1.083 560 I CB 1.969 39.797 38.000 -0.288 0.000 1.245 560 I HN 0.556 nan 8.210 nan 0.000 0.434 561 D N 5.697 125.818 120.400 -0.464 0.000 2.443 561 D HA 0.187 4.827 4.640 -0.000 0.000 0.221 561 D C 0.944 176.993 176.300 -0.417 0.000 1.097 561 D CA -0.174 53.635 54.000 -0.318 0.000 0.865 561 D CB 0.687 41.363 40.800 -0.206 0.000 1.034 561 D HN 0.488 nan 8.370 nan 0.000 0.511 562 H N 2.092 121.082 119.070 -0.133 0.000 2.495 562 H HA -0.033 4.523 4.556 -0.000 0.000 0.287 562 H C 1.018 176.293 175.328 -0.088 0.000 1.033 562 H CA 0.637 56.615 56.048 -0.116 0.000 1.307 562 H CB 0.776 30.498 29.762 -0.067 0.000 1.401 562 H HN 0.500 nan 8.280 nan 0.000 0.555 563 E N 0.787 120.990 120.200 0.005 0.000 2.107 563 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 563 E C 1.480 178.054 176.600 -0.043 0.000 0.982 563 E CA 0.453 56.849 56.400 -0.007 0.000 0.809 563 E CB -0.008 29.688 29.700 -0.007 0.000 0.756 563 E HN 0.512 nan 8.360 nan 0.000 0.459 564 N N -0.149 118.501 118.700 -0.085 0.000 2.299 564 N HA 0.021 4.761 4.740 -0.000 0.000 0.187 564 N C 0.682 176.111 175.510 -0.135 0.000 1.099 564 N CA 0.749 53.743 53.050 -0.094 0.000 0.867 564 N CB 1.042 39.475 38.487 -0.089 0.000 0.974 564 N HN 0.180 nan 8.380 nan 0.000 0.477 565 G N 2.034 110.714 108.800 -0.200 0.000 2.295 565 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.287 565 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.287 565 G C 0.223 174.909 174.900 -0.357 0.000 1.055 565 G CA 1.101 46.043 45.100 -0.263 0.000 0.922 565 G HN 0.474 nan 8.290 nan 0.000 0.503 566 T N -2.821 111.453 114.554 -0.468 0.000 2.888 566 T HA 0.849 5.199 4.350 -0.000 0.000 0.288 566 T C -0.531 173.770 174.700 -0.666 0.000 1.063 566 T CA -1.084 60.779 62.100 -0.395 0.000 1.010 566 T CB 2.397 71.171 68.868 -0.155 0.000 1.214 566 T HN 0.509 nan 8.240 nan 0.000 0.533 567 F N -0.339 119.560 119.950 -0.085 0.000 2.599 567 F HA 0.744 5.271 4.527 0.000 0.000 0.311 567 F C -0.011 175.756 175.800 -0.055 0.000 1.076 567 F CA -1.034 56.918 58.000 -0.080 0.000 0.937 567 F CB 2.559 41.516 39.000 -0.072 0.000 1.282 567 F HN 0.642 nan 8.300 nan 0.000 0.460 568 K N 0.785 121.271 120.400 0.144 0.000 2.443 568 K HA 0.764 5.083 4.320 -0.000 0.000 0.252 568 K C -0.983 175.655 176.600 0.063 0.000 0.933 568 K CA -0.614 55.716 56.287 0.072 0.000 0.792 568 K CB 2.106 34.623 32.500 0.029 0.000 1.185 568 K HN 0.875 nan 8.250 nan 0.000 0.425 569 G N 1.764 110.588 108.800 0.040 0.000 2.495 569 G HA2 0.632 4.592 3.960 -0.000 0.000 0.318 569 G HA3 0.632 4.592 3.960 -0.000 0.000 0.318 569 G C -1.484 173.423 174.900 0.013 0.000 1.257 569 G CA -0.474 44.641 45.100 0.025 0.000 0.962 569 G HN 0.376 nan 8.290 nan 0.000 0.483 570 V N 0.248 120.168 119.914 0.011 0.000 2.841 570 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 570 V C -0.119 175.986 176.094 0.018 0.000 1.090 570 V CA -0.733 61.571 62.300 0.007 0.000 0.930 570 V CB 1.885 33.703 31.823 -0.007 0.000 1.014 570 V HN 1.239 nan 8.190 nan 0.000 0.425 571 A N 1.997 124.825 122.820 0.014 0.000 2.356 571 A HA 0.667 4.987 4.320 -0.000 0.000 0.310 571 A C -0.750 176.842 177.584 0.014 0.000 1.075 571 A CA -0.539 51.510 52.037 0.020 0.000 0.746 571 A CB 1.275 20.283 19.000 0.012 0.000 1.221 571 A HN 0.791 nan 8.150 nan 0.000 0.443 572 D N 1.907 122.318 120.400 0.018 0.000 2.424 572 D HA 0.061 4.701 4.640 -0.000 0.000 0.244 572 D C 1.519 177.821 176.300 0.004 0.000 1.134 572 D CA 0.880 54.888 54.000 0.012 0.000 0.881 572 D CB 1.154 41.964 40.800 0.016 0.000 1.191 572 D HN 0.541 nan 8.370 nan 0.000 0.445 573 S N 1.446 117.146 115.700 0.000 0.000 2.547 573 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 573 S C 1.723 176.319 174.600 -0.006 0.000 0.980 573 S CA 0.891 59.089 58.200 -0.004 0.000 0.941 573 S CB -0.343 62.854 63.200 -0.006 0.000 0.763 573 S HN 0.442 nan 8.310 nan 0.000 0.532 574 S N 0.739 116.436 115.700 -0.005 0.000 2.474 574 S HA 0.136 4.606 4.470 -0.000 0.000 0.235 574 S C 0.829 175.422 174.600 -0.012 0.000 0.997 574 S CA -0.234 57.961 58.200 -0.009 0.000 0.949 574 S CB -0.195 62.999 63.200 -0.010 0.000 0.766 574 S HN 0.605 nan 8.310 nan 0.000 0.517 575 R N -0.179 120.315 120.500 -0.010 0.000 2.947 575 R HA 0.404 4.744 4.340 -0.000 0.000 0.253 575 R C -1.047 175.245 176.300 -0.013 0.000 1.208 575 R CA -0.725 55.367 56.100 -0.015 0.000 1.012 575 R CB 0.575 30.865 30.300 -0.017 0.000 1.267 575 R HN 0.148 nan 8.270 nan 0.000 0.473 576 N N -0.199 118.490 118.700 -0.017 0.000 2.758 576 N HA 0.132 4.872 4.740 -0.000 0.000 0.293 576 N C -0.039 175.459 175.510 -0.019 0.000 1.273 576 N CA -0.396 52.644 53.050 -0.017 0.000 1.022 576 N CB 0.870 39.345 38.487 -0.019 0.000 1.334 576 N HN 0.519 nan 8.380 nan 0.000 0.519 577 G N 0.074 108.865 108.800 -0.015 0.000 2.634 577 G HA2 0.556 4.516 3.960 -0.000 0.000 0.255 577 G HA3 0.556 4.516 3.960 -0.000 0.000 0.255 577 G C -0.571 174.320 174.900 -0.015 0.000 1.205 577 G CA -0.355 44.736 45.100 -0.015 0.000 0.884 577 G HN 0.297 nan 8.290 nan 0.000 0.549 578 A N -0.797 122.011 122.820 -0.019 0.000 2.449 578 A HA 0.826 5.145 4.320 -0.000 0.000 0.302 578 A C -0.157 177.418 177.584 -0.015 0.000 1.048 578 A CA -0.042 51.984 52.037 -0.019 0.000 0.708 578 A CB 1.666 20.650 19.000 -0.027 0.000 1.274 578 A HN 1.884 nan 8.150 nan 0.000 0.410 579 A N 1.798 124.611 122.820 -0.011 0.000 2.317 579 A HA 0.802 5.122 4.320 -0.000 0.000 0.327 579 A C -0.688 176.886 177.584 -0.017 0.000 1.178 579 A CA -0.372 51.660 52.037 -0.009 0.000 0.817 579 A CB 0.320 19.321 19.000 0.001 0.000 1.189 579 A HN 0.779 nan 8.150 nan 0.000 0.489 580 I N 2.596 123.151 120.570 -0.026 0.000 2.497 580 I HA 0.386 4.556 4.170 -0.000 0.000 0.284 580 I C 0.723 176.815 176.117 -0.043 0.000 1.060 580 I CA -0.499 60.782 61.300 -0.032 0.000 1.071 580 I CB 1.981 39.958 38.000 -0.038 0.000 1.216 580 I HN 0.762 nan 8.210 nan 0.000 0.442 581 G N 6.711 115.492 108.800 -0.031 0.000 2.507 581 G HA2 0.581 4.541 3.960 -0.000 0.000 0.271 581 G HA3 0.581 4.541 3.960 -0.000 0.000 0.271 581 G C -0.410 174.459 174.900 -0.052 0.000 1.189 581 G CA -0.359 44.718 45.100 -0.038 0.000 0.859 581 G HN 0.370 nan 8.290 nan 0.000 0.542 582 I N 0.805 121.329 120.570 -0.076 0.000 2.378 582 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 582 I C -0.675 175.415 176.117 -0.045 0.000 0.992 582 I CA -1.206 60.049 61.300 -0.075 0.000 1.154 582 I CB 1.228 39.154 38.000 -0.124 0.000 1.315 582 I HN 0.421 nan 8.210 nan 0.000 0.448 583 N N 6.417 125.098 118.700 -0.032 0.000 2.617 583 N HA 0.487 5.227 4.740 -0.000 0.000 0.263 583 N C -0.554 174.942 175.510 -0.023 0.000 1.074 583 N CA -0.479 52.559 53.050 -0.019 0.000 0.841 583 N CB 1.810 40.292 38.487 -0.008 0.000 1.221 583 N HN 0.415 nan 8.380 nan 0.000 0.529 584 L N 0.934 122.139 121.223 -0.031 0.000 2.479 584 L HA 0.321 4.661 4.340 -0.000 0.000 0.248 584 L C 1.000 177.860 176.870 -0.017 0.000 1.205 584 L CA -0.584 54.239 54.840 -0.027 0.000 0.817 584 L CB 0.556 42.591 42.059 -0.040 0.000 1.162 584 L HN 0.312 nan 8.230 nan 0.000 0.486 585 K N 2.231 122.625 120.400 -0.010 0.000 3.173 585 K HA 0.155 4.475 4.320 -0.000 0.000 0.255 585 K C -0.175 176.423 176.600 -0.004 0.000 1.235 585 K CA 0.013 56.296 56.287 -0.006 0.000 1.250 585 K CB -0.510 31.989 32.500 -0.002 0.000 1.382 585 K HN 0.525 nan 8.250 nan 0.000 0.421 586 R N 0.000 120.495 120.500 -0.009 0.000 2.786 586 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 586 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 586 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 586 R HN 0.000 nan 8.270 nan 0.000 0.535