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 3ny6_1_A DATA FIRST_RESID 425 DATA SEQUENCE HMAVITPQGV TNWTYQELEA THQALTREGY VFVGYHGTNH VAAQTIVNRI DATA SEQUENCE APVXXXXXXX NEEKWGGLYV ATHAEVAHGY ARIKEGTGEY GLPTRAERDA DATA SEQUENCE RGVMLRVYIP RASLERFYRT NTPLENAEEH ITQVIGHSLP LRNEAFTGPE DATA SEQUENCE SAGGEDETVI GWDMAIHAVA IPSTIPGNAY EELAIDEEAV AKEQSISTKP DATA SEQUENCE PYKER 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 425 H HA 0.000 nan 4.556 nan 0.000 0.296 425 H C 0.000 175.352 175.328 0.041 0.000 0.993 425 H CA 0.000 56.063 56.048 0.026 0.000 1.023 425 H CB 0.000 29.772 29.762 0.017 0.000 1.292 426 M N 0.610 120.286 119.600 0.127 0.000 2.528 426 M HA 0.594 5.018 4.480 -0.094 0.000 0.318 426 M C 0.541 176.820 176.300 -0.034 0.000 1.195 426 M CA -0.083 55.299 55.300 0.138 0.000 1.000 426 M CB 1.667 34.414 32.600 0.245 0.000 1.615 426 M HN 0.733 nan 8.290 nan 0.000 0.469 427 A N 1.212 123.981 122.820 -0.086 0.000 2.739 427 A HA -0.098 4.165 4.320 -0.094 0.000 0.296 427 A C -0.424 176.999 177.584 -0.270 0.000 1.488 427 A CA 0.132 51.846 52.037 -0.538 0.000 0.746 427 A CB -2.576 15.598 19.000 -1.376 0.000 1.047 427 A HN 0.547 nan 8.150 nan 0.000 0.477 428 V N 1.154 121.019 119.914 -0.081 0.000 2.439 428 V HA 0.248 4.311 4.120 -0.094 0.000 0.271 428 V C 0.856 176.934 176.094 -0.026 0.000 1.040 428 V CA 0.369 62.648 62.300 -0.036 0.000 1.002 428 V CB 0.899 32.733 31.823 0.018 0.000 1.000 428 V HN 0.444 nan 8.190 nan 0.000 0.477 429 I N 5.882 126.437 120.570 -0.026 0.000 2.352 429 I HA 0.312 4.425 4.170 -0.094 0.000 0.290 429 I C 0.792 176.929 176.117 0.033 0.000 1.036 429 I CA 0.246 61.553 61.300 0.012 0.000 1.336 429 I CB 1.191 39.208 38.000 0.028 0.000 1.407 429 I HN 0.776 nan 8.210 nan 0.000 0.497 430 T N 2.769 117.336 114.554 0.021 0.000 2.940 430 T HA 0.448 4.741 4.350 -0.094 0.000 0.288 430 T C -2.117 172.512 174.700 -0.118 0.000 1.045 430 T CA -2.041 60.050 62.100 -0.015 0.000 1.018 430 T CB 1.953 70.809 68.868 -0.020 0.000 1.151 430 T HN 0.189 nan 8.240 nan 0.000 0.529 431 P HA -0.003 nan 4.420 nan 0.000 0.221 431 P C 0.492 177.563 177.300 -0.381 0.000 1.145 431 P CA 1.063 63.710 63.100 -0.755 0.000 0.795 431 P CB 0.070 31.461 31.700 -0.514 0.000 0.775 432 Q N -0.614 119.083 119.800 -0.172 0.000 2.324 432 Q HA 0.498 4.782 4.340 -0.094 0.000 0.373 432 Q C 0.122 176.109 176.000 -0.023 0.000 0.909 432 Q CA -0.369 55.385 55.803 -0.080 0.000 1.135 432 Q CB 0.905 29.609 28.738 -0.056 0.000 1.313 432 Q HN 0.077 nan 8.270 nan 0.000 0.417 433 G N -0.452 108.344 108.800 -0.007 0.000 2.362 433 G HA2 -0.088 3.815 3.960 -0.094 0.000 0.656 433 G HA3 -0.088 3.815 3.960 -0.094 0.000 0.656 433 G C -1.299 173.632 174.900 0.051 0.000 1.376 433 G CA -1.114 44.010 45.100 0.040 0.000 0.971 433 G HN 0.035 nan 8.290 nan 0.000 0.636 434 V N 1.735 121.701 119.914 0.086 0.000 2.364 434 V HA 0.671 4.734 4.120 -0.094 0.000 0.272 434 V C 1.098 177.268 176.094 0.127 0.000 1.036 434 V CA 0.330 62.682 62.300 0.086 0.000 0.880 434 V CB 0.769 32.651 31.823 0.097 0.000 0.991 434 V HN 1.319 nan 8.190 nan 0.000 0.460 435 T N 1.458 116.072 114.554 0.100 0.000 2.944 435 T HA 0.391 4.685 4.350 -0.094 0.000 0.284 435 T C 0.336 175.137 174.700 0.168 0.000 1.010 435 T CA -0.681 61.492 62.100 0.121 0.000 1.025 435 T CB 0.893 69.810 68.868 0.082 0.000 1.079 435 T HN 0.670 nan 8.240 nan 0.000 0.516 436 N N 0.627 119.429 118.700 0.171 0.000 2.714 436 N HA -0.154 4.529 4.740 -0.094 0.000 0.253 436 N C -1.148 174.574 175.510 0.353 0.000 1.024 436 N CA 0.768 53.934 53.050 0.194 0.000 0.726 436 N CB -1.189 37.389 38.487 0.153 0.000 0.908 436 N HN 0.875 nan 8.380 nan 0.000 0.542 437 W N 1.480 122.802 121.300 0.037 0.000 2.409 437 W HA 0.128 4.733 4.660 -0.091 0.000 0.285 437 W C -0.081 176.466 176.519 0.046 0.000 1.030 437 W CA -0.395 56.973 57.345 0.039 0.000 1.330 437 W CB 0.743 30.235 29.460 0.053 0.000 1.236 437 W HN 0.094 nan 8.180 nan 0.000 0.341 438 T N -0.164 114.290 114.554 -0.167 0.000 2.874 438 T HA 0.084 4.378 4.350 -0.094 0.000 0.281 438 T C 0.609 175.077 174.700 -0.388 0.000 0.994 438 T CA -0.166 61.821 62.100 -0.187 0.000 1.015 438 T CB 1.679 70.484 68.868 -0.105 0.000 1.028 438 T HN 0.387 nan 8.240 nan 0.000 0.523 439 Y N 1.214 121.346 120.300 -0.281 0.000 2.207 439 Y HA -0.153 4.341 4.550 -0.094 0.000 0.287 439 Y C 2.646 178.380 175.900 -0.278 0.000 1.156 439 Y CA 1.749 59.680 58.100 -0.282 0.000 1.182 439 Y CB -0.388 37.974 38.460 -0.164 0.000 0.979 439 Y HN 0.580 nan 8.280 nan 0.000 0.521 440 Q N 0.615 120.204 119.800 -0.351 0.000 2.135 440 Q HA -0.218 4.066 4.340 -0.094 0.000 0.204 440 Q C 2.104 177.853 176.000 -0.419 0.000 0.981 440 Q CA 2.079 57.670 55.803 -0.352 0.000 0.856 440 Q CB -0.290 28.365 28.738 -0.139 0.000 0.902 440 Q HN 0.694 nan 8.270 nan 0.000 0.425 441 E N 0.248 120.178 120.200 -0.451 0.000 2.072 441 E HA -0.167 4.127 4.350 -0.094 0.000 0.191 441 E C 2.014 178.184 176.600 -0.716 0.000 0.985 441 E CA 0.712 56.835 56.400 -0.462 0.000 0.801 441 E CB -0.140 29.336 29.700 -0.373 0.000 0.750 441 E HN 0.114 nan 8.360 nan 0.000 0.452 442 L N 1.681 122.192 121.223 -1.186 0.000 2.012 442 L HA -0.229 4.055 4.340 -0.094 0.000 0.210 442 L C 2.208 178.812 176.870 -0.444 0.000 1.073 442 L CA 1.982 56.295 54.840 -0.878 0.000 0.748 442 L CB -0.364 41.237 42.059 -0.762 0.000 0.891 442 L HN 0.090 nan 8.230 nan 0.000 0.431 443 E N -0.667 119.136 120.200 -0.663 0.000 2.077 443 E HA -0.247 4.046 4.350 -0.094 0.000 0.193 443 E C 2.075 178.581 176.600 -0.158 0.000 0.989 443 E CA 1.207 57.340 56.400 -0.445 0.000 0.800 443 E CB -0.210 29.121 29.700 -0.614 0.000 0.746 443 E HN 0.648 nan 8.360 nan 0.000 0.452 444 A N 0.119 122.834 122.820 -0.174 0.000 1.930 444 A HA -0.144 4.119 4.320 -0.094 0.000 0.217 444 A C 2.334 179.907 177.584 -0.019 0.000 1.175 444 A CA 1.878 53.871 52.037 -0.073 0.000 0.627 444 A CB -0.768 18.189 19.000 -0.072 0.000 0.815 444 A HN 0.319 nan 8.150 nan 0.000 0.443 445 T N -1.332 113.224 114.554 0.003 0.000 2.777 445 T HA -0.145 4.149 4.350 -0.094 0.000 0.266 445 T C 1.862 176.579 174.700 0.029 0.000 1.040 445 T CA 1.796 63.939 62.100 0.071 0.000 1.141 445 T CB -0.434 68.588 68.868 0.255 0.000 0.868 445 T HN 0.798 nan 8.240 nan 0.000 0.444 446 H N 1.300 120.355 119.070 -0.025 0.000 2.319 446 H HA -0.050 4.450 4.556 -0.093 0.000 0.299 446 H C 2.386 177.717 175.328 0.005 0.000 1.092 446 H CA 1.769 57.820 56.048 0.005 0.000 1.302 446 H CB -0.145 29.650 29.762 0.055 0.000 1.373 446 H HN 0.367 nan 8.280 nan 0.000 0.497 447 Q N -0.336 119.487 119.800 0.038 0.000 2.135 447 Q HA -0.143 4.140 4.340 -0.094 0.000 0.204 447 Q C 2.546 178.511 176.000 -0.058 0.000 0.981 447 Q CA 1.260 57.056 55.803 -0.012 0.000 0.856 447 Q CB -0.140 28.613 28.738 0.026 0.000 0.902 447 Q HN 0.635 nan 8.270 nan 0.000 0.425 448 A N 0.754 123.546 122.820 -0.048 0.000 1.902 448 A HA -0.154 4.109 4.320 -0.094 0.000 0.217 448 A C 2.057 179.606 177.584 -0.058 0.000 1.181 448 A CA 1.033 53.046 52.037 -0.040 0.000 0.623 448 A CB -0.651 18.336 19.000 -0.022 0.000 0.818 448 A HN 0.291 nan 8.150 nan 0.000 0.443 449 L N -0.648 120.496 121.223 -0.133 0.000 2.042 449 L HA -0.193 4.090 4.340 -0.094 0.000 0.210 449 L C 2.805 179.644 176.870 -0.052 0.000 1.076 449 L CA 1.827 56.580 54.840 -0.145 0.000 0.749 449 L CB -0.894 40.857 42.059 -0.513 0.000 0.893 449 L HN 0.353 nan 8.230 nan 0.000 0.432 450 T N -0.999 113.472 114.554 -0.138 0.000 2.746 450 T HA -0.254 4.039 4.350 -0.094 0.000 0.267 450 T C 1.995 176.668 174.700 -0.044 0.000 1.039 450 T CA 1.500 63.553 62.100 -0.079 0.000 1.142 450 T CB -0.236 68.574 68.868 -0.096 0.000 0.866 450 T HN 0.278 nan 8.240 nan 0.000 0.444 451 R N 1.102 121.577 120.500 -0.040 0.000 2.120 451 R HA -0.065 4.219 4.340 -0.094 0.000 0.234 451 R C 1.944 178.221 176.300 -0.038 0.000 1.123 451 R CA 1.385 57.466 56.100 -0.032 0.000 0.975 451 R CB -0.060 30.226 30.300 -0.023 0.000 0.866 451 R HN 0.466 nan 8.270 nan 0.000 0.446 452 E N -1.194 118.993 120.200 -0.021 0.000 2.482 452 E HA 0.049 4.342 4.350 -0.094 0.000 0.196 452 E C 0.591 177.085 176.600 -0.178 0.000 1.047 452 E CA 0.504 56.883 56.400 -0.034 0.000 0.869 452 E CB 0.471 30.231 29.700 0.100 0.000 0.836 452 E HN 0.627 nan 8.360 nan 0.000 0.520 453 G N 0.486 109.195 108.800 -0.152 0.000 2.131 453 G HA2 -0.246 3.657 3.960 -0.094 0.000 0.201 453 G HA3 -0.246 3.657 3.960 -0.094 0.000 0.201 453 G C -0.515 174.215 174.900 -0.284 0.000 1.000 453 G CA -0.421 44.544 45.100 -0.224 0.000 0.680 453 G HN 0.150 nan 8.290 nan 0.000 0.514 454 Y N -0.917 119.362 120.300 -0.035 0.000 2.419 454 Y HA 0.669 5.149 4.550 -0.116 0.000 0.328 454 Y C 0.529 176.484 175.900 0.092 0.000 1.162 454 Y CA -1.034 57.078 58.100 0.021 0.000 1.174 454 Y CB 2.219 40.679 38.460 -0.001 0.000 1.228 454 Y HN 0.108 nan 8.280 nan 0.000 0.473 455 V N 3.448 123.545 119.914 0.304 0.000 2.638 455 V HA 0.219 4.282 4.120 -0.094 0.000 0.306 455 V C -0.790 175.363 176.094 0.098 0.000 1.052 455 V CA -1.258 61.147 62.300 0.175 0.000 0.885 455 V CB 1.672 33.474 31.823 -0.034 0.000 0.999 455 V HN 0.597 nan 8.190 nan 0.000 0.424 456 F N 5.494 125.334 119.950 -0.184 0.000 2.538 456 F HA 0.354 4.825 4.527 -0.094 0.000 0.371 456 F C 0.992 176.566 175.800 -0.375 0.000 1.087 456 F CA 0.422 58.040 58.000 -0.638 0.000 1.250 456 F CB 1.325 39.990 39.000 -0.557 0.000 1.110 456 F HN 0.350 nan 8.300 nan 0.000 0.570 457 V N 2.602 121.854 119.914 -1.103 0.000 3.604 457 V HA 0.736 4.800 4.120 -0.094 0.000 0.277 457 V C 0.553 176.108 176.094 -0.898 0.000 1.399 457 V CA 0.488 62.319 62.300 -0.782 0.000 1.034 457 V CB -0.224 31.355 31.823 -0.407 0.000 0.824 457 V HN 1.259 nan 8.190 nan 0.000 0.439 458 G N -0.958 106.839 108.800 -1.671 0.000 2.336 458 G HA2 0.363 4.266 3.960 -0.094 0.000 0.300 458 G HA3 0.363 4.266 3.960 -0.094 0.000 0.300 458 G C -1.922 172.703 174.900 -0.458 0.000 1.375 458 G CA -0.768 43.827 45.100 -0.843 0.000 0.885 458 G HN 0.108 nan 8.290 nan 0.000 0.599 459 Y N 0.006 120.372 120.300 0.110 0.000 2.310 459 Y HA 0.641 5.136 4.550 -0.092 0.000 0.326 459 Y C 0.537 176.562 175.900 0.209 0.000 1.151 459 Y CA -0.046 58.190 58.100 0.227 0.000 1.195 459 Y CB 1.844 40.454 38.460 0.251 0.000 1.210 459 Y HN 0.746 nan 8.280 nan 0.000 0.483 460 H N 0.980 120.223 119.070 0.287 0.000 2.589 460 H HA 0.577 5.084 4.556 -0.083 0.000 0.335 460 H C -0.299 175.156 175.328 0.211 0.000 1.019 460 H CA -0.674 55.492 56.048 0.197 0.000 1.213 460 H CB 0.958 30.802 29.762 0.137 0.000 1.472 460 H HN 0.847 nan 8.280 nan 0.000 0.508 461 G N 3.033 111.766 108.800 -0.112 0.000 2.367 461 G HA2 0.495 4.398 3.960 -0.094 0.000 0.314 461 G HA3 0.495 4.398 3.960 -0.094 0.000 0.314 461 G C -0.752 174.074 174.900 -0.123 0.000 1.130 461 G CA -0.155 44.936 45.100 -0.015 0.000 0.864 461 G HN 0.690 nan 8.290 nan 0.000 0.486 462 T N -0.454 114.121 114.554 0.036 0.000 2.661 462 T HA 0.399 4.693 4.350 -0.094 0.000 0.305 462 T C -0.475 174.281 174.700 0.093 0.000 1.441 462 T CA -0.635 61.505 62.100 0.066 0.000 0.999 462 T CB 0.770 69.727 68.868 0.147 0.000 1.650 462 T HN 0.863 nan 8.240 nan 0.000 0.489 463 N N 0.669 119.420 118.700 0.085 0.000 2.399 463 N HA 0.180 4.863 4.740 -0.094 0.000 0.250 463 N C 1.403 176.958 175.510 0.075 0.000 1.272 463 N CA 0.225 53.326 53.050 0.085 0.000 0.928 463 N CB 0.186 38.697 38.487 0.039 0.000 1.158 463 N HN 0.827 nan 8.380 nan 0.000 0.463 464 H N -0.452 118.650 119.070 0.053 0.000 2.456 464 H HA -0.066 4.434 4.556 -0.093 0.000 0.296 464 H C 1.143 176.496 175.328 0.042 0.000 1.079 464 H CA 1.377 57.453 56.048 0.047 0.000 1.322 464 H CB -0.573 29.211 29.762 0.036 0.000 1.388 464 H HN 0.343 nan 8.280 nan 0.000 0.538 465 V N 1.880 121.501 119.914 -0.487 0.000 2.283 465 V HA -0.153 3.910 4.120 -0.094 0.000 0.243 465 V C 3.231 179.270 176.094 -0.093 0.000 1.039 465 V CA 1.691 63.817 62.300 -0.290 0.000 1.016 465 V CB -1.146 30.479 31.823 -0.330 0.000 0.650 465 V HN 0.631 nan 8.190 nan 0.000 0.449 466 A N 0.009 122.797 122.820 -0.054 0.000 1.972 466 A HA -0.084 4.180 4.320 -0.094 0.000 0.219 466 A C 2.385 180.005 177.584 0.059 0.000 1.169 466 A CA 1.988 54.038 52.037 0.022 0.000 0.635 466 A CB -0.691 18.348 19.000 0.065 0.000 0.810 466 A HN 0.566 nan 8.150 nan 0.000 0.446 467 A N -0.853 122.010 122.820 0.071 0.000 1.902 467 A HA -0.177 4.087 4.320 -0.094 0.000 0.217 467 A C 2.147 179.767 177.584 0.060 0.000 1.181 467 A CA 2.042 54.139 52.037 0.100 0.000 0.623 467 A CB -0.497 18.576 19.000 0.121 0.000 0.818 467 A HN 0.530 nan 8.150 nan 0.000 0.443 468 Q N -0.271 119.552 119.800 0.038 0.000 2.084 468 Q HA -0.119 4.164 4.340 -0.094 0.000 0.202 468 Q C 2.015 178.019 176.000 0.007 0.000 0.978 468 Q CA 2.556 58.369 55.803 0.017 0.000 0.844 468 Q CB -0.913 27.834 28.738 0.015 0.000 0.898 468 Q HN 0.573 nan 8.270 nan 0.000 0.426 469 T N 0.700 115.258 114.554 0.007 0.000 2.684 469 T HA -0.142 4.152 4.350 -0.094 0.000 0.267 469 T C 1.736 176.441 174.700 0.008 0.000 1.036 469 T CA 1.631 63.732 62.100 0.002 0.000 1.148 469 T CB -0.301 68.567 68.868 -0.000 0.000 0.863 469 T HN 0.285 nan 8.240 nan 0.000 0.436 470 I N 0.691 121.277 120.570 0.025 0.000 2.226 470 I HA -0.138 3.975 4.170 -0.094 0.000 0.245 470 I C 2.442 178.570 176.117 0.017 0.000 1.100 470 I CA 0.850 62.167 61.300 0.027 0.000 1.374 470 I CB -0.384 37.636 38.000 0.034 0.000 1.057 470 I HN 0.094 nan 8.210 nan 0.000 0.413 471 V N 1.173 121.095 119.914 0.014 0.000 2.407 471 V HA -0.253 3.810 4.120 -0.094 0.000 0.248 471 V C 2.155 178.236 176.094 -0.022 0.000 1.055 471 V CA 1.768 64.063 62.300 -0.009 0.000 1.049 471 V CB -0.854 30.954 31.823 -0.025 0.000 0.662 471 V HN 0.446 nan 8.190 nan 0.000 0.455 472 N N 0.186 118.876 118.700 -0.017 0.000 2.043 472 N HA -0.099 4.584 4.740 -0.094 0.000 0.193 472 N C 1.093 176.593 175.510 -0.017 0.000 1.037 472 N CA 1.232 54.270 53.050 -0.020 0.000 0.851 472 N CB -0.081 38.395 38.487 -0.017 0.000 1.027 472 N HN 0.512 nan 8.380 nan 0.000 0.422 473 R N -0.606 119.888 120.500 -0.011 0.000 2.979 473 R HA 0.222 4.505 4.340 -0.094 0.000 0.245 473 R C -1.731 174.571 176.300 0.004 0.000 1.104 473 R CA -0.391 55.705 56.100 -0.007 0.000 1.056 473 R CB 0.417 30.708 30.300 -0.014 0.000 1.265 473 R HN -0.075 nan 8.270 nan 0.000 0.470 474 I N 3.809 124.394 120.570 0.024 0.000 2.452 474 I HA 0.380 4.493 4.170 -0.094 0.000 0.287 474 I C 0.234 176.380 176.117 0.048 0.000 1.079 474 I CA 0.312 61.655 61.300 0.071 0.000 1.387 474 I CB 1.297 39.367 38.000 0.116 0.000 1.404 474 I HN 0.680 nan 8.210 nan 0.000 0.522 475 A N 8.022 130.837 122.820 -0.008 0.000 2.515 475 A HA 0.791 5.054 4.320 -0.094 0.000 0.298 475 A C -2.699 174.576 177.584 -0.515 0.000 1.059 475 A CA -1.566 50.370 52.037 -0.169 0.000 0.698 475 A CB 1.140 20.051 19.000 -0.149 0.000 1.289 475 A HN 0.411 nan 8.150 nan 0.000 0.404 476 P HA 0.315 nan 4.420 nan 0.000 0.265 476 P C -0.393 176.339 177.300 -0.947 0.000 1.193 476 P CA 0.221 62.219 63.100 -1.837 0.000 0.765 476 P CB 0.806 31.717 31.700 -1.315 0.000 0.823 486 E N 1.584 121.877 120.200 0.156 0.000 2.072 486 E HA -0.165 4.128 4.350 -0.094 0.000 0.191 486 E C 1.470 178.194 176.600 0.207 0.000 0.985 486 E CA 1.537 58.050 56.400 0.187 0.000 0.801 486 E CB 0.032 29.811 29.700 0.130 0.000 0.750 486 E HN 0.471 nan 8.360 nan 0.000 0.452 487 E N 1.479 121.766 120.200 0.145 0.000 2.268 487 E HA -0.155 4.139 4.350 -0.094 0.000 0.195 487 E C 1.650 178.309 176.600 0.098 0.000 0.995 487 E CA 0.804 57.289 56.400 0.141 0.000 0.836 487 E CB 0.001 29.765 29.700 0.106 0.000 0.763 487 E HN 0.027 nan 8.360 nan 0.000 0.491 488 K N 0.014 120.432 120.400 0.030 0.000 2.113 488 K HA -0.164 4.100 4.320 -0.094 0.000 0.208 488 K C 0.665 177.067 176.600 -0.329 0.000 1.047 488 K CA 1.719 57.898 56.287 -0.181 0.000 0.928 488 K CB -0.185 32.148 32.500 -0.278 0.000 0.716 488 K HN 0.386 nan 8.250 nan 0.000 0.446 489 W N 1.004 122.360 121.300 0.094 0.000 3.223 489 W HA 0.216 4.819 4.660 -0.096 0.000 0.389 489 W C 0.709 177.344 176.519 0.193 0.000 1.118 489 W CA -0.728 56.691 57.345 0.124 0.000 1.902 489 W CB 0.218 29.767 29.460 0.148 0.000 1.094 489 W HN -0.026 nan 8.180 nan 0.000 0.666 490 G N 0.959 109.944 108.800 0.309 0.000 2.442 490 G HA2 0.487 4.391 3.960 -0.094 0.000 0.249 490 G HA3 0.487 4.391 3.960 -0.094 0.000 0.249 490 G C 0.177 175.118 174.900 0.068 0.000 1.263 490 G CA 0.642 45.941 45.100 0.333 0.000 0.846 490 G HN 0.254 nan 8.290 nan 0.000 0.555 491 G N -0.121 108.570 108.800 -0.182 0.000 2.327 491 G HA2 0.445 4.349 3.960 -0.094 0.000 0.291 491 G HA3 0.445 4.349 3.960 -0.094 0.000 0.291 491 G C -1.783 172.571 174.900 -0.911 0.000 1.290 491 G CA -0.782 43.660 45.100 -1.097 0.000 0.857 491 G HN 1.132 nan 8.290 nan 0.000 0.520 492 L N 0.627 121.279 121.223 -0.951 0.000 2.264 492 L HA 0.756 5.039 4.340 -0.094 0.000 0.289 492 L C -1.124 175.672 176.870 -0.124 0.000 1.044 492 L CA -1.125 53.463 54.840 -0.420 0.000 0.807 492 L CB 0.357 42.176 42.059 -0.400 0.000 1.192 492 L HN 0.455 nan 8.230 nan 0.000 0.425 493 Y N 4.879 125.143 120.300 -0.058 0.000 2.327 493 Y HA 0.552 5.043 4.550 -0.097 0.000 0.336 493 Y C 0.363 176.343 175.900 0.134 0.000 1.035 493 Y CA -0.363 57.748 58.100 0.019 0.000 1.165 493 Y CB 1.401 39.843 38.460 -0.030 0.000 1.181 493 Y HN 0.514 nan 8.280 nan 0.000 0.494 494 V N -0.026 119.987 119.914 0.165 0.000 3.141 494 V HA 1.058 5.121 4.120 -0.094 0.000 0.312 494 V C -0.914 175.271 176.094 0.152 0.000 1.157 494 V CA -1.308 61.095 62.300 0.172 0.000 1.041 494 V CB 1.774 33.647 31.823 0.084 0.000 1.071 494 V HN 0.838 nan 8.190 nan 0.000 0.441 495 A N 0.671 123.607 122.820 0.194 0.000 2.449 495 A HA 0.733 4.997 4.320 -0.094 0.000 0.302 495 A C 0.587 178.336 177.584 0.275 0.000 1.048 495 A CA 0.064 52.232 52.037 0.218 0.000 0.708 495 A CB 1.707 20.855 19.000 0.246 0.000 1.274 495 A HN 1.740 nan 8.150 nan 0.000 0.410 496 T N -1.202 113.513 114.554 0.268 0.000 2.985 496 T HA -0.019 4.275 4.350 -0.094 0.000 0.266 496 T C 0.695 175.655 174.700 0.432 0.000 1.076 496 T CA 1.624 63.925 62.100 0.336 0.000 1.135 496 T CB -0.438 68.610 68.868 0.299 0.000 0.890 496 T HN 0.717 nan 8.240 nan 0.000 0.480 497 H N 1.173 120.396 119.070 0.254 0.000 2.846 497 H HA 0.692 5.191 4.556 -0.095 0.000 0.278 497 H C 1.254 176.692 175.328 0.182 0.000 1.117 497 H CA -0.383 55.782 56.048 0.196 0.000 1.406 497 H CB 0.732 30.571 29.762 0.128 0.000 1.445 497 H HN 0.150 nan 8.280 nan 0.000 0.469 498 A N 4.118 126.838 122.820 -0.167 0.000 1.948 498 A HA -0.255 4.009 4.320 -0.094 0.000 0.220 498 A C 2.210 179.645 177.584 -0.249 0.000 1.177 498 A CA 1.861 53.700 52.037 -0.330 0.000 0.636 498 A CB -0.438 18.171 19.000 -0.652 0.000 0.815 498 A HN 0.795 nan 8.150 nan 0.000 0.449 499 E N 0.195 120.163 120.200 -0.387 0.000 2.130 499 E HA -0.154 4.140 4.350 -0.094 0.000 0.196 499 E C 1.726 178.360 176.600 0.056 0.000 0.998 499 E CA 1.738 58.044 56.400 -0.156 0.000 0.806 499 E CB -0.554 29.055 29.700 -0.152 0.000 0.738 499 E HN 0.306 nan 8.360 nan 0.000 0.459 500 V N 0.801 120.795 119.914 0.132 0.000 2.287 500 V HA -0.285 3.779 4.120 -0.094 0.000 0.248 500 V C 2.442 178.700 176.094 0.273 0.000 1.053 500 V CA 2.046 64.476 62.300 0.217 0.000 1.027 500 V CB -1.146 30.833 31.823 0.260 0.000 0.646 500 V HN 0.480 nan 8.190 nan 0.000 0.447 501 A N -1.088 121.877 122.820 0.242 0.000 1.930 501 A HA -0.272 3.992 4.320 -0.094 0.000 0.217 501 A C 2.246 179.958 177.584 0.213 0.000 1.175 501 A CA 1.770 53.961 52.037 0.257 0.000 0.627 501 A CB -0.915 18.227 19.000 0.237 0.000 0.815 501 A HN 0.713 nan 8.150 nan 0.000 0.443 502 H N -0.035 119.054 119.070 0.032 0.000 2.421 502 H HA -0.123 4.376 4.556 -0.095 0.000 0.298 502 H C 2.164 177.476 175.328 -0.026 0.000 1.087 502 H CA 1.499 57.539 56.048 -0.013 0.000 1.330 502 H CB -0.292 29.428 29.762 -0.070 0.000 1.388 502 H HN 0.437 nan 8.280 nan 0.000 0.526 503 G N -0.741 108.045 108.800 -0.024 0.000 2.479 503 G HA2 -0.260 3.644 3.960 -0.094 0.000 0.220 503 G HA3 -0.260 3.644 3.960 -0.094 0.000 0.220 503 G C 0.880 175.539 174.900 -0.402 0.000 1.115 503 G CA 0.634 45.587 45.100 -0.244 0.000 0.757 503 G HN 0.457 nan 8.290 nan 0.000 0.560 504 Y N 0.022 120.261 120.300 -0.101 0.000 2.449 504 Y HA 0.490 4.985 4.550 -0.090 0.000 0.254 504 Y C 2.032 177.863 175.900 -0.115 0.000 1.140 504 Y CA -0.268 57.766 58.100 -0.109 0.000 1.272 504 Y CB 0.482 38.862 38.460 -0.133 0.000 1.114 504 Y HN 0.172 nan 8.280 nan 0.000 0.525 505 A N 2.245 125.043 122.820 -0.037 0.000 3.118 505 A HA 0.464 4.727 4.320 -0.094 0.000 0.256 505 A C 0.306 177.859 177.584 -0.051 0.000 1.667 505 A CA -0.228 51.786 52.037 -0.038 0.000 1.338 505 A CB -1.152 17.809 19.000 -0.065 0.000 1.127 505 A HN 0.468 nan 8.150 nan 0.000 0.634 506 R N -0.615 119.886 120.500 0.001 0.000 2.709 506 R HA 0.526 4.809 4.340 -0.094 0.000 0.270 506 R C -1.449 174.895 176.300 0.074 0.000 1.038 506 R CA -0.990 55.125 56.100 0.025 0.000 0.872 506 R CB 0.613 30.894 30.300 -0.032 0.000 1.259 506 R HN 0.091 nan 8.270 nan 0.000 0.473 507 I N 1.974 122.618 120.570 0.123 0.000 2.588 507 I HA 0.029 4.143 4.170 -0.094 0.000 0.283 507 I C 1.239 177.475 176.117 0.199 0.000 1.119 507 I CA 0.233 61.624 61.300 0.151 0.000 1.419 507 I CB 1.014 39.112 38.000 0.163 0.000 1.394 507 I HN 0.777 nan 8.210 nan 0.000 0.562 508 K N 4.187 124.684 120.400 0.161 0.000 2.348 508 K HA 0.215 4.478 4.320 -0.094 0.000 0.194 508 K C 0.118 176.861 176.600 0.238 0.000 1.052 508 K CA 0.460 56.827 56.287 0.133 0.000 1.004 508 K CB 0.547 33.087 32.500 0.065 0.000 0.873 508 K HN 0.570 nan 8.250 nan 0.000 0.523 509 E N -0.246 120.097 120.200 0.237 0.000 2.272 509 E HA 0.284 4.577 4.350 -0.094 0.000 0.269 509 E C -1.063 175.589 176.600 0.087 0.000 0.877 509 E CA -0.814 55.706 56.400 0.201 0.000 0.755 509 E CB 1.987 31.748 29.700 0.101 0.000 1.192 509 E HN 0.266 nan 8.360 nan 0.000 0.422 510 G N 0.084 108.884 108.800 0.000 0.000 2.476 510 G HA2 0.260 4.163 3.960 -0.094 0.000 0.269 510 G HA3 0.260 4.163 3.960 -0.094 0.000 0.269 510 G C 0.614 175.478 174.900 -0.061 0.000 1.195 510 G CA -0.256 44.748 45.100 -0.160 0.000 0.843 510 G HN 0.521 nan 8.290 nan 0.000 0.545 511 T N -1.003 113.509 114.554 -0.070 0.000 3.085 511 T HA 0.392 4.685 4.350 -0.094 0.000 0.264 511 T C 1.152 175.822 174.700 -0.049 0.000 1.019 511 T CA 0.321 62.394 62.100 -0.044 0.000 0.910 511 T CB 0.436 69.284 68.868 -0.033 0.000 1.059 511 T HN 0.692 nan 8.240 nan 0.000 0.542 512 G N 0.863 109.630 108.800 -0.056 0.000 2.516 512 G HA2 0.422 4.325 3.960 -0.094 0.000 0.276 512 G HA3 0.422 4.325 3.960 -0.094 0.000 0.276 512 G C -0.472 174.399 174.900 -0.049 0.000 1.390 512 G CA -0.885 44.187 45.100 -0.046 0.000 1.050 512 G HN 0.510 nan 8.290 nan 0.000 0.519 513 E N -0.556 119.618 120.200 -0.043 0.000 2.465 513 E HA 0.043 4.336 4.350 -0.094 0.000 0.260 513 E C -0.654 175.953 176.600 0.013 0.000 0.980 513 E CA 0.402 56.737 56.400 -0.108 0.000 0.927 513 E CB 0.074 29.769 29.700 -0.008 0.000 0.934 513 E HN 0.408 nan 8.360 nan 0.000 0.459 514 Y N 1.246 121.546 120.300 -0.001 0.000 3.825 514 Y HA -0.302 4.192 4.550 -0.094 0.000 0.221 514 Y C 1.246 177.152 175.900 0.010 0.000 1.195 514 Y CA 0.872 58.976 58.100 0.006 0.000 1.699 514 Y CB -2.101 36.364 38.460 0.007 0.000 1.531 514 Y HN 0.944 nan 8.280 nan 0.000 0.640 515 G N -1.227 107.619 108.800 0.076 0.000 2.179 515 G HA2 -0.334 3.569 3.960 -0.094 0.000 0.260 515 G HA3 -0.334 3.569 3.960 -0.094 0.000 0.260 515 G C 0.232 175.161 174.900 0.047 0.000 0.977 515 G CA -0.013 45.125 45.100 0.062 0.000 0.641 515 G HN 0.487 nan 8.290 nan 0.000 0.533 516 L N 2.553 123.806 121.223 0.049 0.000 2.485 516 L HA 0.298 4.582 4.340 -0.094 0.000 0.275 516 L C -1.177 175.629 176.870 -0.106 0.000 1.207 516 L CA -1.504 53.338 54.840 0.004 0.000 0.855 516 L CB 0.381 42.463 42.059 0.037 0.000 1.114 516 L HN 0.032 nan 8.230 nan 0.000 0.485 517 P HA 0.085 nan 4.420 nan 0.000 0.275 517 P C -0.398 176.795 177.300 -0.179 0.000 1.227 517 P CA -0.467 62.416 63.100 -0.362 0.000 0.781 517 P CB 0.750 32.012 31.700 -0.730 0.000 0.906 518 T N -0.241 114.232 114.554 -0.134 0.000 2.766 518 T HA 0.126 4.419 4.350 -0.094 0.000 0.295 518 T C 1.431 176.089 174.700 -0.070 0.000 1.024 518 T CA -0.417 61.638 62.100 -0.076 0.000 1.018 518 T CB 0.717 69.553 68.868 -0.053 0.000 1.002 518 T HN 0.399 nan 8.240 nan 0.000 0.532 519 R N 0.421 120.897 120.500 -0.041 0.000 2.091 519 R HA -0.102 4.181 4.340 -0.094 0.000 0.238 519 R C 2.591 178.874 176.300 -0.029 0.000 1.136 519 R CA 1.553 57.635 56.100 -0.029 0.000 0.959 519 R CB -1.071 29.219 30.300 -0.016 0.000 0.856 519 R HN 0.834 nan 8.270 nan 0.000 0.437 520 A N 0.827 123.632 122.820 -0.026 0.000 1.908 520 A HA -0.206 4.057 4.320 -0.094 0.000 0.218 520 A C 1.899 179.472 177.584 -0.019 0.000 1.181 520 A CA 1.780 53.805 52.037 -0.019 0.000 0.627 520 A CB -0.433 18.562 19.000 -0.007 0.000 0.818 520 A HN 0.538 nan 8.150 nan 0.000 0.445 521 E N -0.638 119.538 120.200 -0.041 0.000 2.106 521 E HA -0.145 4.148 4.350 -0.094 0.000 0.192 521 E C 2.345 178.906 176.600 -0.065 0.000 0.984 521 E CA 0.919 57.282 56.400 -0.061 0.000 0.806 521 E CB -0.129 29.485 29.700 -0.144 0.000 0.750 521 E HN 0.549 nan 8.360 nan 0.000 0.458 522 R N 0.725 121.179 120.500 -0.076 0.000 2.075 522 R HA -0.108 4.175 4.340 -0.094 0.000 0.232 522 R C 1.323 177.642 176.300 0.031 0.000 1.126 522 R CA 1.304 57.398 56.100 -0.011 0.000 0.963 522 R CB -0.099 30.195 30.300 -0.011 0.000 0.858 522 R HN 0.118 nan 8.270 nan 0.000 0.435 523 D N 0.320 120.724 120.400 0.006 0.000 2.348 523 D HA 0.099 4.683 4.640 -0.094 0.000 0.211 523 D C 0.377 176.675 176.300 -0.003 0.000 0.998 523 D CA 0.254 54.258 54.000 0.006 0.000 0.873 523 D CB 0.050 40.847 40.800 -0.005 0.000 0.925 523 D HN 0.173 nan 8.370 nan 0.000 0.524 524 A N 0.944 123.761 122.820 -0.006 0.000 2.429 524 A HA 0.364 4.628 4.320 -0.094 0.000 0.242 524 A C 0.516 178.106 177.584 0.010 0.000 1.088 524 A CA 0.077 52.095 52.037 -0.032 0.000 0.784 524 A CB 0.499 19.497 19.000 -0.003 0.000 1.038 524 A HN -0.097 nan 8.150 nan 0.000 0.501 525 R N -0.047 120.451 120.500 -0.004 0.000 2.686 525 R HA 0.532 4.815 4.340 -0.094 0.000 0.286 525 R C 0.467 176.811 176.300 0.073 0.000 0.969 525 R CA -0.035 56.086 56.100 0.035 0.000 0.898 525 R CB 1.527 31.846 30.300 0.031 0.000 1.183 525 R HN 0.930 nan 8.270 nan 0.000 0.456 526 G N 0.180 109.025 108.800 0.075 0.000 2.535 526 G HA2 0.453 4.356 3.960 -0.094 0.000 0.282 526 G HA3 0.453 4.356 3.960 -0.094 0.000 0.282 526 G C -0.874 174.087 174.900 0.101 0.000 1.350 526 G CA -0.304 44.858 45.100 0.103 0.000 1.039 526 G HN 0.248 nan 8.290 nan 0.000 0.509 527 V N 0.696 120.680 119.914 0.117 0.000 2.638 527 V HA 0.357 4.420 4.120 -0.094 0.000 0.306 527 V C -0.351 175.837 176.094 0.158 0.000 1.052 527 V CA -0.764 61.619 62.300 0.138 0.000 0.885 527 V CB 1.891 33.801 31.823 0.144 0.000 0.999 527 V HN 0.587 nan 8.190 nan 0.000 0.424 528 M N 5.461 125.174 119.600 0.188 0.000 2.108 528 M HA 0.519 4.943 4.480 -0.094 0.000 0.354 528 M C -0.721 175.772 176.300 0.321 0.000 1.229 528 M CA 0.016 55.463 55.300 0.245 0.000 1.081 528 M CB 0.878 33.610 32.600 0.220 0.000 1.606 528 M HN 0.432 nan 8.290 nan 0.000 0.467 529 L N 3.535 124.978 121.223 0.366 0.000 2.334 529 L HA 0.568 4.851 4.340 -0.094 0.000 0.273 529 L C 0.156 177.281 176.870 0.425 0.000 1.013 529 L CA -0.852 54.200 54.840 0.354 0.000 0.816 529 L CB 1.836 44.071 42.059 0.294 0.000 1.278 529 L HN 0.607 nan 8.230 nan 0.000 0.431 530 R N 1.475 122.207 120.500 0.386 0.000 2.338 530 R HA 0.597 4.880 4.340 -0.094 0.000 0.317 530 R C -1.150 175.336 176.300 0.310 0.000 0.968 530 R CA -0.638 55.678 56.100 0.361 0.000 0.849 530 R CB 2.018 32.592 30.300 0.456 0.000 1.128 530 R HN 0.275 nan 8.270 nan 0.000 0.448 531 V N 4.168 124.111 119.914 0.048 0.000 2.513 531 V HA 0.439 4.502 4.120 -0.094 0.000 0.299 531 V C -0.882 175.109 176.094 -0.172 0.000 1.035 531 V CA -0.713 61.603 62.300 0.026 0.000 0.889 531 V CB 1.280 33.083 31.823 -0.032 0.000 0.988 531 V HN 0.627 nan 8.190 nan 0.000 0.440 532 Y N 4.254 124.525 120.300 -0.049 0.000 2.512 532 Y HA 0.734 5.223 4.550 -0.100 0.000 0.348 532 Y C 0.170 176.073 175.900 0.006 0.000 0.990 532 Y CA -0.925 57.157 58.100 -0.029 0.000 1.033 532 Y CB 2.106 40.556 38.460 -0.017 0.000 1.259 532 Y HN 0.646 nan 8.280 nan 0.000 0.461 533 I N -0.241 120.425 120.570 0.161 0.000 2.910 533 I HA 0.754 4.868 4.170 -0.094 0.000 0.310 533 I C -2.991 173.255 176.117 0.215 0.000 1.043 533 I CA -3.208 58.190 61.300 0.162 0.000 1.053 533 I CB 2.189 40.162 38.000 -0.044 0.000 1.242 533 I HN 0.229 nan 8.210 nan 0.000 0.452 534 P HA 0.130 nan 4.420 nan 0.000 0.268 534 P C 0.187 177.423 177.300 -0.106 0.000 1.205 534 P CA -0.127 62.919 63.100 -0.090 0.000 0.771 534 P CB 0.692 32.321 31.700 -0.118 0.000 0.858 535 R N 3.689 124.109 120.500 -0.134 0.000 2.119 535 R HA -0.248 4.035 4.340 -0.094 0.000 0.246 535 R C 1.821 178.046 176.300 -0.124 0.000 1.146 535 R CA 2.185 58.211 56.100 -0.124 0.000 0.962 535 R CB -0.828 29.406 30.300 -0.109 0.000 0.863 535 R HN 0.553 nan 8.270 nan 0.000 0.442 536 A N -0.302 122.450 122.820 -0.114 0.000 2.070 536 A HA -0.087 4.176 4.320 -0.094 0.000 0.220 536 A C 2.039 179.570 177.584 -0.089 0.000 1.159 536 A CA 1.648 53.628 52.037 -0.095 0.000 0.656 536 A CB -0.270 18.676 19.000 -0.089 0.000 0.800 536 A HN 0.410 nan 8.150 nan 0.000 0.453 537 S N -0.092 115.554 115.700 -0.091 0.000 2.474 537 S HA -0.030 4.384 4.470 -0.094 0.000 0.235 537 S C 1.540 176.086 174.600 -0.088 0.000 0.997 537 S CA 0.841 59.004 58.200 -0.062 0.000 0.949 537 S CB -0.414 62.771 63.200 -0.024 0.000 0.766 537 S HN 0.568 nan 8.310 nan 0.000 0.517 538 L N 1.313 122.439 121.223 -0.161 0.000 2.261 538 L HA -0.138 4.145 4.340 -0.094 0.000 0.216 538 L C 2.545 179.346 176.870 -0.115 0.000 1.114 538 L CA 1.070 55.803 54.840 -0.179 0.000 0.777 538 L CB -0.446 41.486 42.059 -0.212 0.000 0.910 538 L HN 0.381 nan 8.230 nan 0.000 0.440 539 E N 0.871 121.005 120.200 -0.109 0.000 2.160 539 E HA -0.192 4.102 4.350 -0.094 0.000 0.195 539 E C 1.209 177.672 176.600 -0.228 0.000 0.991 539 E CA 0.968 57.300 56.400 -0.113 0.000 0.810 539 E CB 0.235 29.897 29.700 -0.062 0.000 0.742 539 E HN 0.441 nan 8.360 nan 0.000 0.466 540 R N -0.416 119.931 120.500 -0.254 0.000 2.791 540 R HA 0.165 4.448 4.340 -0.094 0.000 0.357 540 R C -0.956 174.954 176.300 -0.651 0.000 1.173 540 R CA -0.339 55.462 56.100 -0.498 0.000 1.060 540 R CB 0.259 30.511 30.300 -0.081 0.000 1.406 540 R HN -0.020 nan 8.270 nan 0.000 0.580 541 F N 1.272 120.746 119.950 -0.793 0.000 2.359 541 F HA 0.355 4.822 4.527 -0.100 0.000 0.370 541 F C -0.870 174.652 175.800 -0.464 0.000 1.077 541 F CA -1.137 56.579 58.000 -0.473 0.000 1.136 541 F CB 0.413 39.257 39.000 -0.260 0.000 1.387 541 F HN -0.029 nan 8.300 nan 0.000 0.468 542 Y N 3.312 123.302 120.300 -0.517 0.000 2.403 542 Y HA 0.654 5.148 4.550 -0.094 0.000 0.323 542 Y C 0.272 175.760 175.900 -0.686 0.000 1.226 542 Y CA -0.880 56.791 58.100 -0.715 0.000 1.235 542 Y CB 1.188 38.712 38.460 -1.561 0.000 1.248 542 Y HN 0.381 nan 8.280 nan 0.000 0.489 543 R N 0.177 120.543 120.500 -0.225 0.000 2.725 543 R HA 0.612 4.896 4.340 -0.094 0.000 0.277 543 R C -1.385 174.994 176.300 0.132 0.000 0.987 543 R CA -0.524 55.483 56.100 -0.155 0.000 0.901 543 R CB 2.093 32.156 30.300 -0.396 0.000 1.207 543 R HN 0.796 nan 8.270 nan 0.000 0.463 544 T N 0.531 115.225 114.554 0.232 0.000 2.907 544 T HA 0.297 4.591 4.350 -0.094 0.000 0.292 544 T C 0.204 174.930 174.700 0.043 0.000 1.043 544 T CA -0.731 61.484 62.100 0.192 0.000 1.003 544 T CB 1.392 70.440 68.868 0.299 0.000 1.084 544 T HN 0.622 nan 8.240 nan 0.000 0.483 545 N N 1.417 120.113 118.700 -0.007 0.000 2.494 545 N HA 0.035 4.719 4.740 -0.094 0.000 0.182 545 N C 0.285 175.776 175.510 -0.032 0.000 1.076 545 N CA 0.436 53.470 53.050 -0.026 0.000 0.908 545 N CB 0.093 38.560 38.487 -0.032 0.000 0.967 545 N HN 0.551 nan 8.380 nan 0.000 0.449 546 T N 3.166 117.696 114.554 -0.040 0.000 2.851 546 T HA 0.207 4.501 4.350 -0.094 0.000 0.298 546 T C -2.433 172.255 174.700 -0.019 0.000 0.977 546 T CA -1.077 60.999 62.100 -0.040 0.000 1.126 546 T CB 1.449 70.280 68.868 -0.062 0.000 0.916 546 T HN -0.022 nan 8.240 nan 0.000 0.529 547 P HA 0.058 nan 4.420 nan 0.000 0.264 547 P C 0.979 178.257 177.300 -0.036 0.000 1.183 547 P CA 0.079 63.160 63.100 -0.032 0.000 0.763 547 P CB 0.392 32.068 31.700 -0.040 0.000 0.807 548 L N 3.221 124.416 121.223 -0.046 0.000 2.079 548 L HA -0.228 4.056 4.340 -0.094 0.000 0.210 548 L C 2.259 179.063 176.870 -0.110 0.000 1.081 548 L CA 1.785 56.602 54.840 -0.039 0.000 0.752 548 L CB -0.862 41.173 42.059 -0.040 0.000 0.896 548 L HN 0.533 nan 8.230 nan 0.000 0.433 549 E N 0.166 120.219 120.200 -0.245 0.000 2.265 549 E HA -0.232 4.062 4.350 -0.094 0.000 0.196 549 E C 0.980 177.542 176.600 -0.064 0.000 0.996 549 E CA 1.558 57.788 56.400 -0.282 0.000 0.832 549 E CB -0.420 29.122 29.700 -0.264 0.000 0.756 549 E HN 0.662 nan 8.360 nan 0.000 0.491 550 N N 0.003 118.686 118.700 -0.028 0.000 2.203 550 N HA 0.219 4.902 4.740 -0.094 0.000 0.207 550 N C 0.533 176.059 175.510 0.027 0.000 1.130 550 N CA 0.264 53.317 53.050 0.004 0.000 0.861 550 N CB 0.952 39.429 38.487 -0.015 0.000 1.005 550 N HN 0.175 nan 8.380 nan 0.000 0.507 551 A N 0.277 123.131 122.820 0.057 0.000 2.503 551 A HA 0.106 4.370 4.320 -0.094 0.000 0.263 551 A C 1.546 179.145 177.584 0.024 0.000 1.258 551 A CA -0.306 51.755 52.037 0.041 0.000 0.936 551 A CB 0.018 19.026 19.000 0.013 0.000 1.070 551 A HN 0.226 nan 8.150 nan 0.000 0.522 552 E N 0.721 120.974 120.200 0.088 0.000 2.058 552 E HA -0.277 4.016 4.350 -0.094 0.000 0.194 552 E C 1.739 178.278 176.600 -0.101 0.000 0.997 552 E CA 1.686 58.083 56.400 -0.005 0.000 0.801 552 E CB -0.085 29.654 29.700 0.065 0.000 0.746 552 E HN 0.742 nan 8.360 nan 0.000 0.450 553 E N -0.768 119.406 120.200 -0.042 0.000 2.058 553 E HA -0.295 3.998 4.350 -0.094 0.000 0.194 553 E C 2.076 178.635 176.600 -0.067 0.000 0.997 553 E CA 1.622 57.992 56.400 -0.050 0.000 0.801 553 E CB -0.189 29.504 29.700 -0.011 0.000 0.746 553 E HN 0.362 nan 8.360 nan 0.000 0.450 554 H N 0.299 119.288 119.070 -0.136 0.000 2.321 554 H HA -0.084 4.416 4.556 -0.094 0.000 0.300 554 H C 1.961 177.137 175.328 -0.254 0.000 1.087 554 H CA 2.131 58.087 56.048 -0.154 0.000 1.319 554 H CB -0.258 29.429 29.762 -0.125 0.000 1.379 554 H HN 0.182 nan 8.280 nan 0.000 0.501 555 I N 0.276 120.509 120.570 -0.561 0.000 2.163 555 I HA -0.309 3.804 4.170 -0.094 0.000 0.243 555 I C 2.561 178.349 176.117 -0.548 0.000 1.085 555 I CA 1.922 62.709 61.300 -0.855 0.000 1.347 555 I CB -0.566 36.910 38.000 -0.873 0.000 1.044 555 I HN 0.548 nan 8.210 nan 0.000 0.408 556 T N -1.645 112.667 114.554 -0.403 0.000 2.821 556 T HA -0.205 4.088 4.350 -0.094 0.000 0.267 556 T C 1.760 176.286 174.700 -0.289 0.000 1.046 556 T CA 1.080 62.976 62.100 -0.339 0.000 1.139 556 T CB -0.422 68.302 68.868 -0.241 0.000 0.871 556 T HN 0.413 nan 8.240 nan 0.000 0.454 557 Q N 0.490 120.137 119.800 -0.255 0.000 2.079 557 Q HA -0.011 4.272 4.340 -0.094 0.000 0.200 557 Q C 2.652 178.512 176.000 -0.233 0.000 0.974 557 Q CA 1.366 57.051 55.803 -0.196 0.000 0.840 557 Q CB -0.413 28.246 28.738 -0.131 0.000 0.898 557 Q HN 0.431 nan 8.270 nan 0.000 0.430 558 V N 1.850 121.553 119.914 -0.352 0.000 2.295 558 V HA -0.243 3.821 4.120 -0.094 0.000 0.246 558 V C 2.220 178.104 176.094 -0.350 0.000 1.049 558 V CA 1.972 64.050 62.300 -0.370 0.000 1.024 558 V CB -0.600 30.944 31.823 -0.465 0.000 0.648 558 V HN 0.501 nan 8.190 nan 0.000 0.447 559 I N -1.552 118.808 120.570 -0.351 0.000 3.059 559 I HA 0.345 4.459 4.170 -0.094 0.000 0.270 559 I C 1.514 177.502 176.117 -0.215 0.000 1.238 559 I CA 1.047 62.172 61.300 -0.292 0.000 1.478 559 I CB -0.362 37.425 38.000 -0.356 0.000 1.097 559 I HN 0.416 nan 8.210 nan 0.000 0.455 560 G N 2.322 110.994 108.800 -0.214 0.000 2.136 560 G HA2 -0.284 3.619 3.960 -0.094 0.000 0.242 560 G HA3 -0.284 3.619 3.960 -0.094 0.000 0.242 560 G C 0.052 174.953 174.900 0.002 0.000 0.989 560 G CA 0.598 45.651 45.100 -0.079 0.000 0.682 560 G HN 1.078 nan 8.290 nan 0.000 0.522 561 H N -2.352 116.680 119.070 -0.063 0.000 3.003 561 H HA 0.733 5.232 4.556 -0.095 0.000 0.327 561 H C 0.070 175.347 175.328 -0.087 0.000 1.353 561 H CA -0.246 55.767 56.048 -0.059 0.000 1.142 561 H CB 0.242 29.980 29.762 -0.039 0.000 1.864 561 H HN 0.694 nan 8.280 nan 0.000 0.529 562 S N 0.897 116.647 115.700 0.083 0.000 2.584 562 S HA 0.246 4.660 4.470 -0.094 0.000 0.270 562 S C 0.291 174.912 174.600 0.034 0.000 1.346 562 S CA -0.912 57.284 58.200 -0.007 0.000 1.018 562 S CB 0.302 63.499 63.200 -0.005 0.000 0.899 562 S HN 0.587 nan 8.310 nan 0.000 0.542 563 L N 2.357 123.500 121.223 -0.134 0.000 2.483 563 L HA 0.287 4.571 4.340 -0.094 0.000 0.275 563 L C -1.554 175.267 176.870 -0.082 0.000 1.220 563 L CA -1.549 53.178 54.840 -0.189 0.000 0.833 563 L CB -0.195 41.592 42.059 -0.453 0.000 1.102 563 L HN 0.603 nan 8.230 nan 0.000 0.490 564 P HA 0.189 nan 4.420 nan 0.000 0.278 564 P C -0.729 176.600 177.300 0.048 0.000 1.266 564 P CA -0.682 62.377 63.100 -0.067 0.000 0.807 564 P CB 0.693 32.400 31.700 0.011 0.000 1.094 565 L N 1.033 122.258 121.223 0.003 0.000 2.525 565 L HA 0.035 4.318 4.340 -0.094 0.000 0.278 565 L C 1.899 178.854 176.870 0.142 0.000 1.218 565 L CA 0.385 55.281 54.840 0.093 0.000 0.878 565 L CB -0.215 41.857 42.059 0.021 0.000 1.127 565 L HN 0.435 nan 8.230 nan 0.000 0.492 566 R N 1.812 122.438 120.500 0.209 0.000 1.752 566 R HA 0.137 4.421 4.340 -0.094 0.000 0.123 566 R C 0.548 176.934 176.300 0.143 0.000 1.996 566 R CA -0.635 55.544 56.100 0.131 0.000 1.800 566 R CB -0.139 30.179 30.300 0.029 0.000 1.356 566 R HN 0.457 nan 8.270 nan 0.000 0.507 567 N N 1.974 120.761 118.700 0.145 0.000 3.303 567 N HA 0.047 4.731 4.740 -0.094 0.000 0.304 567 N C -1.499 174.101 175.510 0.151 0.000 1.302 567 N CA 0.394 53.531 53.050 0.146 0.000 1.213 567 N CB -0.091 38.472 38.487 0.127 0.000 1.481 567 N HN 0.276 nan 8.380 nan 0.000 0.546 568 E N -0.580 119.711 120.200 0.152 0.000 2.412 568 E HA 0.742 5.035 4.350 -0.094 0.000 0.279 568 E C -1.409 175.241 176.600 0.084 0.000 0.984 568 E CA -0.908 55.590 56.400 0.162 0.000 0.788 568 E CB 1.581 31.450 29.700 0.282 0.000 1.277 568 E HN 0.228 nan 8.360 nan 0.000 0.455 569 A N 1.228 124.035 122.820 -0.022 0.000 2.454 569 A HA 0.859 5.122 4.320 -0.094 0.000 0.302 569 A C -1.755 175.687 177.584 -0.236 0.000 1.079 569 A CA -0.513 51.402 52.037 -0.203 0.000 0.731 569 A CB 0.925 19.604 19.000 -0.536 0.000 1.299 569 A HN 0.455 nan 8.150 nan 0.000 0.413 570 F N 0.277 120.080 119.950 -0.245 0.000 2.556 570 F HA 0.616 5.085 4.527 -0.096 0.000 0.314 570 F C 0.201 175.868 175.800 -0.221 0.000 1.106 570 F CA 0.104 58.010 58.000 -0.157 0.000 0.911 570 F CB 2.884 41.855 39.000 -0.048 0.000 1.190 570 F HN 0.546 nan 8.300 nan 0.000 0.448 571 T N 2.279 116.815 114.554 -0.030 0.000 2.863 571 T HA 0.847 5.140 4.350 -0.094 0.000 0.285 571 T C -0.363 174.327 174.700 -0.017 0.000 1.009 571 T CA -0.692 61.333 62.100 -0.125 0.000 0.989 571 T CB 1.750 70.371 68.868 -0.411 0.000 1.004 571 T HN 0.954 nan 8.240 nan 0.000 0.455 572 G N 2.214 110.995 108.800 -0.031 0.000 2.349 572 G HA2 0.534 4.438 3.960 -0.094 0.000 0.294 572 G HA3 0.534 4.438 3.960 -0.094 0.000 0.294 572 G C -3.443 171.445 174.900 -0.019 0.000 1.380 572 G CA -0.958 44.132 45.100 -0.017 0.000 0.811 572 G HN 0.452 nan 8.290 nan 0.000 0.519 573 P HA 0.154 nan 4.420 nan 0.000 0.265 573 P C 0.630 177.923 177.300 -0.012 0.000 1.193 573 P CA 0.118 63.209 63.100 -0.014 0.000 0.765 573 P CB 0.685 32.373 31.700 -0.020 0.000 0.823 574 E N 1.799 122.002 120.200 0.006 0.000 2.427 574 E HA 0.012 4.305 4.350 -0.094 0.000 0.196 574 E C 0.115 176.706 176.600 -0.016 0.000 1.028 574 E CA 0.115 56.521 56.400 0.010 0.000 0.864 574 E CB 0.057 29.793 29.700 0.060 0.000 0.813 574 E HN 0.417 nan 8.360 nan 0.000 0.514 575 S N -0.749 114.940 115.700 -0.017 0.000 2.643 575 S HA 0.636 5.049 4.470 -0.094 0.000 0.270 575 S C -0.788 173.797 174.600 -0.025 0.000 1.166 575 S CA -0.737 57.447 58.200 -0.026 0.000 0.815 575 S CB 0.971 64.161 63.200 -0.016 0.000 1.139 575 S HN 0.301 nan 8.310 nan 0.000 0.472 576 A N 0.179 122.983 122.820 -0.026 0.000 2.484 576 A HA 0.574 4.838 4.320 -0.094 0.000 0.268 576 A C 1.490 179.062 177.584 -0.020 0.000 1.114 576 A CA 0.372 52.395 52.037 -0.023 0.000 0.780 576 A CB -1.581 17.405 19.000 -0.023 0.000 1.061 576 A HN 2.633 nan 8.150 nan 0.000 0.505 577 G N 1.934 110.722 108.800 -0.020 0.000 2.159 577 G HA2 -0.030 3.874 3.960 -0.094 0.000 0.256 577 G HA3 -0.030 3.874 3.960 -0.094 0.000 0.256 577 G C 0.793 175.682 174.900 -0.019 0.000 0.977 577 G CA 0.584 45.673 45.100 -0.019 0.000 0.652 577 G HN 1.770 nan 8.290 nan 0.000 0.531 578 G N -0.855 107.936 108.800 -0.016 0.000 2.522 578 G HA2 0.574 4.477 3.960 -0.094 0.000 0.304 578 G HA3 0.574 4.477 3.960 -0.094 0.000 0.304 578 G C 0.139 175.032 174.900 -0.010 0.000 1.210 578 G CA -0.400 44.695 45.100 -0.009 0.000 0.960 578 G HN 0.248 nan 8.290 nan 0.000 0.497 579 E N 0.113 120.313 120.200 -0.001 0.000 2.409 579 E HA 0.060 4.354 4.350 -0.094 0.000 0.257 579 E C -0.356 176.264 176.600 0.033 0.000 1.150 579 E CA -0.078 56.324 56.400 0.004 0.000 0.942 579 E CB 0.579 30.299 29.700 0.033 0.000 0.979 579 E HN 0.317 nan 8.360 nan 0.000 0.447 580 D N 1.275 121.699 120.400 0.041 0.000 2.362 580 D HA 0.067 4.651 4.640 -0.094 0.000 0.242 580 D C 0.320 176.665 176.300 0.076 0.000 1.132 580 D CA 0.266 54.286 54.000 0.035 0.000 0.907 580 D CB 0.589 41.398 40.800 0.015 0.000 1.195 580 D HN 0.330 nan 8.370 nan 0.000 0.429 581 E N -0.928 119.303 120.200 0.051 0.000 2.336 581 E HA 0.668 4.962 4.350 -0.094 0.000 0.267 581 E C -1.146 175.453 176.600 -0.002 0.000 0.906 581 E CA -0.922 55.519 56.400 0.067 0.000 0.781 581 E CB 1.547 31.310 29.700 0.106 0.000 1.261 581 E HN 0.082 nan 8.360 nan 0.000 0.436 582 T N 1.180 115.718 114.554 -0.027 0.000 2.841 582 T HA 0.342 4.635 4.350 -0.094 0.000 0.285 582 T C -0.856 173.682 174.700 -0.269 0.000 0.991 582 T CA -0.639 61.390 62.100 -0.118 0.000 0.966 582 T CB 1.327 70.175 68.868 -0.033 0.000 0.962 582 T HN 0.346 nan 8.240 nan 0.000 0.438 583 V N 5.251 124.947 119.914 -0.363 0.000 2.350 583 V HA 0.450 4.513 4.120 -0.094 0.000 0.276 583 V C 0.018 175.912 176.094 -0.334 0.000 1.028 583 V CA -0.773 61.184 62.300 -0.572 0.000 0.860 583 V CB 0.820 32.320 31.823 -0.538 0.000 0.990 583 V HN 0.789 nan 8.190 nan 0.000 0.453 584 I N 4.400 124.777 120.570 -0.322 0.000 2.304 584 I HA 0.429 4.542 4.170 -0.094 0.000 0.291 584 I C 1.248 177.190 176.117 -0.292 0.000 1.018 584 I CA -0.170 61.008 61.300 -0.204 0.000 1.260 584 I CB 1.156 39.099 38.000 -0.095 0.000 1.390 584 I HN 0.705 nan 8.210 nan 0.000 0.475 585 G N 4.550 113.257 108.800 -0.155 0.000 2.484 585 G HA2 -0.052 3.851 3.960 -0.094 0.000 0.235 585 G HA3 -0.052 3.851 3.960 -0.094 0.000 0.235 585 G C 0.311 175.158 174.900 -0.089 0.000 1.282 585 G CA -0.240 44.784 45.100 -0.126 0.000 0.857 585 G HN 0.838 nan 8.290 nan 0.000 0.571 586 W N -0.120 121.213 121.300 0.055 0.000 2.363 586 W HA -0.052 4.534 4.660 -0.123 0.000 0.296 586 W C 2.068 178.605 176.519 0.030 0.000 1.212 586 W CA 0.710 58.077 57.345 0.036 0.000 1.260 586 W CB 0.203 29.678 29.460 0.026 0.000 1.131 586 W HN 0.470 nan 8.180 nan 0.000 0.530 587 D N -0.391 120.165 120.400 0.260 0.000 2.218 587 D HA -0.200 4.383 4.640 -0.094 0.000 0.204 587 D C 1.939 178.377 176.300 0.229 0.000 0.976 587 D CA 1.446 55.564 54.000 0.196 0.000 0.853 587 D CB -0.513 40.382 40.800 0.159 0.000 0.939 587 D HN 0.251 nan 8.370 nan 0.000 0.481 588 M N 0.173 119.894 119.600 0.201 0.000 2.248 588 M HA 0.011 4.435 4.480 -0.094 0.000 0.265 588 M C 2.024 178.443 176.300 0.198 0.000 1.079 588 M CA 0.989 56.420 55.300 0.218 0.000 1.150 588 M CB 0.191 32.889 32.600 0.162 0.000 1.366 588 M HN -0.035 nan 8.290 nan 0.000 0.433 589 A N 1.339 124.245 122.820 0.143 0.000 1.972 589 A HA -0.153 4.110 4.320 -0.094 0.000 0.219 589 A C 1.953 179.629 177.584 0.155 0.000 1.169 589 A CA 1.744 53.858 52.037 0.128 0.000 0.635 589 A CB -1.305 17.719 19.000 0.041 0.000 0.810 589 A HN 0.806 nan 8.150 nan 0.000 0.446 590 I N -4.405 116.231 120.570 0.111 0.000 2.700 590 I HA -0.154 3.959 4.170 -0.094 0.000 0.261 590 I C 1.532 177.524 176.117 -0.209 0.000 1.219 590 I CA 1.451 62.713 61.300 -0.063 0.000 1.463 590 I CB -0.595 37.303 38.000 -0.169 0.000 1.092 590 I HN 0.284 nan 8.210 nan 0.000 0.452 591 H N 1.420 120.567 119.070 0.128 0.000 2.586 591 H HA 0.498 5.083 4.556 0.049 0.000 0.273 591 H C 1.110 176.543 175.328 0.175 0.000 0.997 591 H CA 0.272 56.399 56.048 0.133 0.000 1.177 591 H CB 0.160 29.987 29.762 0.108 0.000 1.471 591 H HN 0.455 nan 8.280 nan 0.000 0.538 592 A N 1.669 124.613 122.820 0.206 0.000 2.287 592 A HA 0.508 4.771 4.320 -0.094 0.000 0.273 592 A C 0.467 178.090 177.584 0.064 0.000 1.091 592 A CA -0.297 51.836 52.037 0.159 0.000 0.817 592 A CB 0.615 19.681 19.000 0.110 0.000 1.069 592 A HN 0.110 nan 8.150 nan 0.000 0.492 593 V N -2.813 117.078 119.914 -0.038 0.000 2.962 593 V HA 0.938 5.002 4.120 -0.094 0.000 0.313 593 V C -0.188 175.903 176.094 -0.006 0.000 1.099 593 V CA -0.326 61.897 62.300 -0.130 0.000 0.971 593 V CB 1.218 32.774 31.823 -0.445 0.000 1.028 593 V HN 1.825 nan 8.190 nan 0.000 0.430 594 A N 4.356 127.181 122.820 0.008 0.000 2.386 594 A HA 0.981 5.244 4.320 -0.094 0.000 0.311 594 A C -0.611 177.010 177.584 0.062 0.000 1.068 594 A CA -0.686 51.413 52.037 0.103 0.000 0.743 594 A CB 1.542 20.600 19.000 0.097 0.000 1.258 594 A HN 1.884 nan 8.150 nan 0.000 0.429 595 I N -1.045 119.613 120.570 0.146 0.000 2.892 595 I HA 0.745 4.859 4.170 -0.094 0.000 0.306 595 I C -3.004 173.213 176.117 0.167 0.000 1.078 595 I CA -3.121 58.230 61.300 0.085 0.000 1.032 595 I CB 2.400 40.461 38.000 0.101 0.000 1.229 595 I HN 0.238 nan 8.210 nan 0.000 0.435 596 P HA 0.109 nan 4.420 nan 0.000 0.271 596 P C -0.414 177.179 177.300 0.487 0.000 1.218 596 P CA -0.013 63.179 63.100 0.154 0.000 0.780 596 P CB 0.937 32.561 31.700 -0.126 0.000 0.901 597 S N 0.649 116.637 115.700 0.481 0.000 2.624 597 S HA 0.194 4.607 4.470 -0.094 0.000 0.263 597 S C 1.258 176.166 174.600 0.514 0.000 1.287 597 S CA 0.209 58.721 58.200 0.521 0.000 0.990 597 S CB -0.097 63.411 63.200 0.513 0.000 0.950 597 S HN 0.582 nan 8.310 nan 0.000 0.561 598 T N 0.467 115.238 114.554 0.361 0.000 3.107 598 T HA 0.311 4.605 4.350 -0.094 0.000 0.249 598 T C 0.596 175.404 174.700 0.180 0.000 1.096 598 T CA -0.056 62.199 62.100 0.257 0.000 1.012 598 T CB -0.649 68.292 68.868 0.122 0.000 0.977 598 T HN 0.491 nan 8.240 nan 0.000 0.527 599 I N 3.324 123.992 120.570 0.163 0.000 2.517 599 I HA 0.245 4.359 4.170 -0.094 0.000 0.285 599 I C -2.224 173.966 176.117 0.122 0.000 1.106 599 I CA -2.361 58.985 61.300 0.077 0.000 1.402 599 I CB 0.454 38.439 38.000 -0.026 0.000 1.399 599 I HN -0.015 nan 8.210 nan 0.000 0.535 600 P HA 0.049 nan 4.420 nan 0.000 0.269 600 P C 0.330 177.741 177.300 0.185 0.000 1.209 600 P CA -0.110 63.069 63.100 0.133 0.000 0.776 600 P CB 0.546 32.308 31.700 0.104 0.000 0.876 601 G N 1.725 110.612 108.800 0.145 0.000 2.653 601 G HA2 0.053 3.956 3.960 -0.094 0.000 0.265 601 G HA3 0.053 3.956 3.960 -0.094 0.000 0.265 601 G C 0.201 175.116 174.900 0.024 0.000 1.237 601 G CA -0.190 44.963 45.100 0.089 0.000 0.946 601 G HN 0.460 nan 8.290 nan 0.000 0.522 602 N N -0.997 117.577 118.700 -0.210 0.000 2.514 602 N HA 0.668 5.351 4.740 -0.094 0.000 0.299 602 N C -0.052 175.414 175.510 -0.072 0.000 1.292 602 N CA 0.244 53.132 53.050 -0.271 0.000 0.963 602 N CB 1.483 39.636 38.487 -0.556 0.000 1.124 602 N HN 0.749 nan 8.380 nan 0.000 0.580 603 A N -1.093 121.699 122.820 -0.048 0.000 2.593 603 A HA 0.313 4.577 4.320 -0.094 0.000 0.290 603 A C 0.053 177.663 177.584 0.043 0.000 1.126 603 A CA -0.572 51.483 52.037 0.030 0.000 0.695 603 A CB -0.015 19.015 19.000 0.051 0.000 1.290 603 A HN 0.679 nan 8.150 nan 0.000 0.414 604 Y N 0.455 120.749 120.300 -0.010 0.000 2.081 604 Y HA -0.130 4.363 4.550 -0.095 0.000 0.280 604 Y C 0.827 176.718 175.900 -0.013 0.000 1.163 604 Y CA 2.563 60.658 58.100 -0.008 0.000 1.135 604 Y CB 0.125 38.588 38.460 0.005 0.000 0.970 604 Y HN 0.622 nan 8.280 nan 0.000 0.498 605 E N 2.311 122.531 120.200 0.032 0.000 2.152 605 E HA 0.063 4.356 4.350 -0.094 0.000 0.285 605 E C -0.492 176.084 176.600 -0.042 0.000 1.043 605 E CA -0.270 56.098 56.400 -0.053 0.000 0.839 605 E CB 0.615 30.338 29.700 0.039 0.000 1.069 605 E HN 0.432 nan 8.360 nan 0.000 0.399 606 E N 2.850 123.002 120.200 -0.081 0.000 2.398 606 E HA 0.146 4.440 4.350 -0.094 0.000 0.263 606 E C -0.268 176.331 176.600 -0.001 0.000 1.046 606 E CA 0.251 56.618 56.400 -0.054 0.000 0.908 606 E CB 0.785 30.440 29.700 -0.076 0.000 0.963 606 E HN 0.290 nan 8.360 nan 0.000 0.431 607 L N 1.078 122.327 121.223 0.043 0.000 2.341 607 L HA 0.520 4.803 4.340 -0.094 0.000 0.267 607 L C -0.085 176.871 176.870 0.144 0.000 1.009 607 L CA -1.149 53.739 54.840 0.080 0.000 0.819 607 L CB 1.718 43.830 42.059 0.088 0.000 1.323 607 L HN 0.515 nan 8.230 nan 0.000 0.425 608 A N 2.121 124.979 122.820 0.064 0.000 2.477 608 A HA 0.302 4.566 4.320 -0.094 0.000 0.246 608 A C -0.138 177.393 177.584 -0.089 0.000 1.078 608 A CA -0.153 51.886 52.037 0.003 0.000 0.770 608 A CB 0.144 19.132 19.000 -0.021 0.000 1.011 608 A HN 0.702 nan 8.150 nan 0.000 0.494 609 I N 1.422 121.806 120.570 -0.309 0.000 2.752 609 I HA -0.018 4.096 4.170 -0.094 0.000 0.287 609 I C 0.127 176.086 176.117 -0.263 0.000 1.188 609 I CA -0.010 60.942 61.300 -0.581 0.000 1.427 609 I CB 0.503 38.070 38.000 -0.721 0.000 1.365 609 I HN 0.676 nan 8.210 nan 0.000 0.585 610 D N 7.445 127.719 120.400 -0.209 0.000 2.383 610 D HA -0.005 4.578 4.640 -0.094 0.000 0.245 610 D C 0.894 177.119 176.300 -0.124 0.000 1.263 610 D CA 0.033 53.964 54.000 -0.115 0.000 0.936 610 D CB 0.739 41.500 40.800 -0.065 0.000 1.053 610 D HN 0.456 nan 8.370 nan 0.000 0.507 611 E N 2.721 122.856 120.200 -0.109 0.000 2.204 611 E HA -0.182 4.111 4.350 -0.094 0.000 0.194 611 E C 1.363 177.913 176.600 -0.084 0.000 0.989 611 E CA 0.483 56.824 56.400 -0.099 0.000 0.824 611 E CB 0.178 29.833 29.700 -0.075 0.000 0.756 611 E HN 0.710 nan 8.360 nan 0.000 0.477 612 E N 0.693 120.850 120.200 -0.073 0.000 2.110 612 E HA -0.152 4.141 4.350 -0.094 0.000 0.193 612 E C 1.957 178.505 176.600 -0.088 0.000 0.988 612 E CA 0.969 57.325 56.400 -0.073 0.000 0.804 612 E CB 0.051 29.715 29.700 -0.059 0.000 0.745 612 E HN 0.186 nan 8.360 nan 0.000 0.458 613 A N 0.345 123.119 122.820 -0.077 0.000 1.898 613 A HA -0.112 4.151 4.320 -0.094 0.000 0.216 613 A C 2.379 179.915 177.584 -0.081 0.000 1.181 613 A CA 1.247 53.243 52.037 -0.069 0.000 0.620 613 A CB -0.598 18.382 19.000 -0.033 0.000 0.819 613 A HN 0.204 nan 8.150 nan 0.000 0.442 614 V N 0.096 119.951 119.914 -0.099 0.000 2.287 614 V HA -0.298 3.765 4.120 -0.094 0.000 0.248 614 V C 3.064 179.111 176.094 -0.078 0.000 1.053 614 V CA 2.087 64.326 62.300 -0.102 0.000 1.027 614 V CB -1.363 30.375 31.823 -0.141 0.000 0.646 614 V HN 0.614 nan 8.190 nan 0.000 0.447 615 A N -0.323 122.443 122.820 -0.089 0.000 1.902 615 A HA -0.287 3.976 4.320 -0.094 0.000 0.217 615 A C 2.332 179.827 177.584 -0.148 0.000 1.181 615 A CA 2.279 54.260 52.037 -0.093 0.000 0.623 615 A CB -0.521 18.428 19.000 -0.084 0.000 0.818 615 A HN 0.530 nan 8.150 nan 0.000 0.443 616 K N -0.461 119.814 120.400 -0.209 0.000 2.147 616 K HA -0.123 4.141 4.320 -0.094 0.000 0.205 616 K C 1.733 178.032 176.600 -0.501 0.000 1.049 616 K CA 1.557 57.605 56.287 -0.399 0.000 0.936 616 K CB -0.093 32.135 32.500 -0.453 0.000 0.722 616 K HN 0.604 nan 8.250 nan 0.000 0.446 617 E N -0.089 119.969 120.200 -0.236 0.000 2.442 617 E HA -0.128 4.166 4.350 -0.094 0.000 0.195 617 E C 1.803 178.359 176.600 -0.075 0.000 1.030 617 E CA 0.107 56.462 56.400 -0.074 0.000 0.869 617 E CB 0.308 30.050 29.700 0.072 0.000 0.857 617 E HN 0.420 nan 8.360 nan 0.000 0.505 618 Q N 0.718 120.470 119.800 -0.079 0.000 2.096 618 Q HA -0.191 4.093 4.340 -0.094 0.000 0.204 618 Q C 2.044 178.006 176.000 -0.064 0.000 0.982 618 Q CA 2.110 57.888 55.803 -0.042 0.000 0.850 618 Q CB -0.332 28.394 28.738 -0.020 0.000 0.901 618 Q HN 0.144 nan 8.270 nan 0.000 0.422 619 S N 1.149 116.805 115.700 -0.075 0.000 2.447 619 S HA -0.100 4.313 4.470 -0.094 0.000 0.233 619 S C 1.822 176.366 174.600 -0.093 0.000 1.006 619 S CA 0.818 58.984 58.200 -0.056 0.000 0.957 619 S CB -0.669 62.510 63.200 -0.036 0.000 0.773 619 S HN 0.649 nan 8.310 nan 0.000 0.507 620 I N -1.662 118.795 120.570 -0.188 0.000 3.904 620 I HA 0.447 4.560 4.170 -0.094 0.000 0.333 620 I C 0.188 175.964 176.117 -0.569 0.000 1.361 620 I CA -0.361 60.678 61.300 -0.434 0.000 1.116 620 I CB 0.347 37.885 38.000 -0.770 0.000 1.028 620 I HN 0.073 nan 8.210 nan 0.000 0.398 621 S N 0.935 116.393 115.700 -0.404 0.000 2.902 621 S HA 0.155 4.568 4.470 -0.094 0.000 0.250 621 S C 0.631 175.205 174.600 -0.043 0.000 1.046 621 S CA -0.288 57.547 58.200 -0.608 0.000 1.069 621 S CB 0.055 62.977 63.200 -0.464 0.000 0.967 621 S HN 0.637 nan 8.310 nan 0.000 0.530 622 T N 0.691 115.265 114.554 0.033 0.000 2.898 622 T HA 0.341 4.634 4.350 -0.094 0.000 0.301 622 T C 0.032 174.853 174.700 0.202 0.000 1.049 622 T CA -0.507 61.664 62.100 0.118 0.000 1.095 622 T CB 0.356 69.267 68.868 0.072 0.000 0.976 622 T HN 0.138 nan 8.240 nan 0.000 0.539 623 K N 3.119 123.623 120.400 0.173 0.000 2.489 623 K HA 0.171 4.434 4.320 -0.094 0.000 0.278 623 K C -1.872 174.722 176.600 -0.009 0.000 1.000 623 K CA -1.072 55.300 56.287 0.142 0.000 1.012 623 K CB -0.023 32.602 32.500 0.209 0.000 0.903 623 K HN 0.570 nan 8.250 nan 0.000 0.485 624 P HA 0.166 nan 4.420 nan 0.000 0.274 624 P C -2.618 174.368 177.300 -0.525 0.000 1.246 624 P CA -1.477 61.426 63.100 -0.327 0.000 0.795 624 P CB -0.135 31.287 31.700 -0.463 0.000 1.006 625 P HA 0.185 nan 4.420 nan 0.000 0.275 625 P C -1.133 175.935 177.300 -0.385 0.000 1.227 625 P CA 0.331 63.258 63.100 -0.289 0.000 0.781 625 P CB 0.211 31.826 31.700 -0.143 0.000 0.906 626 Y N 0.605 120.945 120.300 0.067 0.000 2.468 626 Y HA 0.346 4.838 4.550 -0.096 0.000 0.342 626 Y C 0.888 176.797 175.900 0.015 0.000 1.021 626 Y CA -0.875 57.261 58.100 0.060 0.000 1.079 626 Y CB 1.574 40.060 38.460 0.043 0.000 1.226 626 Y HN 0.063 nan 8.280 nan 0.000 0.460 627 K N 2.774 123.258 120.400 0.139 0.000 2.267 627 K HA 0.254 4.517 4.320 -0.094 0.000 0.282 627 K C -0.781 175.925 176.600 0.176 0.000 1.078 627 K CA -0.194 56.161 56.287 0.113 0.000 0.903 627 K CB 0.919 33.440 32.500 0.034 0.000 1.111 627 K HN 0.825 nan 8.250 nan 0.000 0.475 628 E N 2.894 123.188 120.200 0.156 0.000 2.311 628 E HA 0.186 4.479 4.350 -0.094 0.000 0.281 628 E C -0.973 175.697 176.600 0.117 0.000 0.905 628 E CA -0.584 55.903 56.400 0.144 0.000 0.778 628 E CB 1.735 31.508 29.700 0.121 0.000 1.240 628 E HN 0.426 nan 8.360 nan 0.000 0.410 629 R N 0.000 120.569 120.500 0.116 0.000 2.786 629 R HA 0.000 4.283 4.340 -0.094 0.000 0.208 629 R CA 0.000 56.151 56.100 0.084 0.000 0.921 629 R CB 0.000 30.352 30.300 0.087 0.000 0.687 629 R HN 0.000 nan 8.270 nan 0.000 0.535