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 2pb7_1_A DATA FIRST_RESID 409 DATA SEQUENCE ECTIVPSNHY GPIPGIPVGT MWRFRVQVSE SGVHRPHVAG IHGRSNDGAY DATA SEQUENCE SLVLAGGYED DVDHGNFFTY TGSGGXXXXX XXXXXEQSCD QKLTNTNRAL DATA SEQUENCE ALNCFAPIND QEGAEAKDWR SGKPVRVVRN VKGGKNSKYA PAEGNRYDGI DATA SEQUENCE YKVVKYWPEK GKSGFLVWRY LLRRDDDEPG PWTKEGKDRI KKLGLTMQYP DATA SEQUENCE EGYLEAL 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 409 E HA 0.000 nan 4.350 nan 0.000 0.291 409 E C 0.000 176.568 176.600 -0.053 0.000 1.382 409 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 409 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 410 C N 2.916 122.171 119.300 -0.075 0.000 2.634 410 C HA 0.581 5.041 4.460 -0.000 0.000 0.418 410 C C 1.823 176.770 174.990 -0.073 0.000 1.373 410 C CA 1.249 60.221 59.018 -0.076 0.000 1.756 410 C CB -0.786 26.895 27.740 -0.097 0.000 2.589 410 C HN 1.184 nan 8.230 nan 0.000 0.602 411 T N 2.639 117.155 114.554 -0.065 0.000 2.975 411 T HA 0.037 4.387 4.350 -0.000 0.000 0.257 411 T C 1.555 176.210 174.700 -0.075 0.000 1.003 411 T CA 0.484 62.546 62.100 -0.063 0.000 0.932 411 T CB -0.353 68.488 68.868 -0.045 0.000 1.087 411 T HN 0.726 nan 8.240 nan 0.000 0.512 412 I N 2.644 123.164 120.570 -0.083 0.000 2.423 412 I HA 0.022 4.192 4.170 -0.000 0.000 0.254 412 I C 0.258 176.288 176.117 -0.145 0.000 1.151 412 I CA 0.840 62.083 61.300 -0.095 0.000 1.421 412 I CB 0.186 38.134 38.000 -0.087 0.000 1.079 412 I HN 0.353 nan 8.210 nan 0.000 0.431 413 V N -2.764 117.041 119.914 -0.181 0.000 3.049 413 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 413 V C -2.757 173.242 176.094 -0.159 0.000 1.148 413 V CA -1.800 60.351 62.300 -0.248 0.000 0.990 413 V CB 1.199 32.668 31.823 -0.591 0.000 1.039 413 V HN -0.106 nan 8.190 nan 0.000 0.430 414 P HA 0.184 nan 4.420 nan 0.000 0.272 414 P C 0.923 178.148 177.300 -0.124 0.000 1.240 414 P CA 0.442 63.487 63.100 -0.092 0.000 0.791 414 P CB 1.211 32.872 31.700 -0.065 0.000 0.978 415 S N 0.269 115.887 115.700 -0.136 0.000 2.474 415 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 415 S C 1.087 175.417 174.600 -0.450 0.000 0.997 415 S CA 0.784 58.887 58.200 -0.162 0.000 0.949 415 S CB -1.059 62.097 63.200 -0.074 0.000 0.766 415 S HN 0.628 nan 8.310 nan 0.000 0.517 416 N N 0.679 119.067 118.700 -0.521 0.000 2.279 416 N HA 0.050 4.790 4.740 -0.000 0.000 0.226 416 N C -0.221 174.809 175.510 -0.801 0.000 1.126 416 N CA -0.408 52.039 53.050 -1.005 0.000 0.846 416 N CB -0.985 37.237 38.487 -0.443 0.000 1.050 416 N HN 0.608 nan 8.380 nan 0.000 0.502 417 H N 0.464 119.177 119.070 -0.596 0.000 2.803 417 H HA 0.156 4.712 4.556 -0.000 0.000 0.330 417 H C -0.957 174.218 175.328 -0.255 0.000 1.057 417 H CA 0.119 55.992 56.048 -0.292 0.000 1.458 417 H CB 0.227 29.888 29.762 -0.168 0.000 1.470 417 H HN 0.036 nan 8.280 nan 0.000 0.560 418 Y N 3.651 123.644 120.300 -0.512 0.000 2.352 418 Y HA 0.455 5.005 4.550 -0.000 0.000 0.326 418 Y C 1.132 176.699 175.900 -0.556 0.000 1.166 418 Y CA 0.602 58.521 58.100 -0.301 0.000 1.182 418 Y CB 1.682 40.081 38.460 -0.101 0.000 1.216 418 Y HN 1.138 nan 8.280 nan 0.000 0.474 419 G N 2.585 111.376 108.800 -0.015 0.000 2.685 419 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.387 419 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.387 419 G C -3.114 171.877 174.900 0.152 0.000 1.324 419 G CA -1.567 43.559 45.100 0.042 0.000 0.878 419 G HN 0.456 nan 8.290 nan 0.000 0.527 420 P HA 0.381 nan 4.420 nan 0.000 0.268 420 P C 0.218 177.657 177.300 0.233 0.000 1.208 420 P CA -0.321 62.908 63.100 0.216 0.000 0.777 420 P CB 0.391 32.219 31.700 0.213 0.000 0.875 421 I N 3.501 124.114 120.570 0.072 0.000 2.365 421 I HA 0.239 4.408 4.170 -0.000 0.000 0.291 421 I C -2.061 174.057 176.117 0.002 0.000 1.004 421 I CA -3.166 58.139 61.300 0.007 0.000 1.311 421 I CB 0.267 38.233 38.000 -0.057 0.000 1.401 421 I HN 0.148 nan 8.210 nan 0.000 0.491 422 P HA 0.186 nan 4.420 nan 0.000 0.264 422 P C 0.826 178.127 177.300 0.001 0.000 1.193 422 P CA 0.577 63.675 63.100 -0.005 0.000 0.763 422 P CB 0.569 32.250 31.700 -0.031 0.000 0.810 423 G N 2.806 111.616 108.800 0.017 0.000 2.176 423 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.253 423 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.253 423 G C 0.045 174.963 174.900 0.030 0.000 0.979 423 G CA -0.454 44.657 45.100 0.020 0.000 0.641 423 G HN 0.493 nan 8.290 nan 0.000 0.530 424 I N 2.658 123.250 120.570 0.037 0.000 2.428 424 I HA 0.321 4.491 4.170 -0.000 0.000 0.279 424 I C -1.891 174.284 176.117 0.098 0.000 1.040 424 I CA -2.611 58.719 61.300 0.050 0.000 1.171 424 I CB 0.765 38.791 38.000 0.043 0.000 1.312 424 I HN -0.028 nan 8.210 nan 0.000 0.470 425 P HA 0.217 nan 4.420 nan 0.000 0.276 425 P C 0.030 177.482 177.300 0.253 0.000 1.252 425 P CA -0.332 62.856 63.100 0.148 0.000 0.802 425 P CB 1.515 33.248 31.700 0.055 0.000 1.035 426 V N 0.877 120.911 119.914 0.199 0.000 2.788 426 V HA 0.225 4.345 4.120 -0.000 0.000 0.307 426 V C 1.793 177.877 176.094 -0.016 0.000 1.069 426 V CA 2.203 64.517 62.300 0.023 0.000 1.173 426 V CB -0.359 31.383 31.823 -0.135 0.000 0.925 426 V HN 1.116 nan 8.190 nan 0.000 0.492 427 G N 3.445 112.219 108.800 -0.045 0.000 2.213 427 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.226 427 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.226 427 G C 0.364 175.197 174.900 -0.113 0.000 0.992 427 G CA 0.051 45.107 45.100 -0.074 0.000 0.632 427 G HN 0.782 nan 8.290 nan 0.000 0.511 428 T N 2.326 116.797 114.554 -0.138 0.000 2.946 428 T HA 0.501 4.851 4.350 -0.000 0.000 0.311 428 T C 0.530 174.834 174.700 -0.661 0.000 1.063 428 T CA 0.781 62.622 62.100 -0.432 0.000 1.139 428 T CB 0.547 69.082 68.868 -0.554 0.000 0.994 428 T HN 0.386 nan 8.240 nan 0.000 0.547 429 M N 2.959 122.106 119.600 -0.755 0.000 2.395 429 M HA 0.505 4.985 4.480 -0.000 0.000 0.307 429 M C -1.173 174.762 176.300 -0.609 0.000 1.091 429 M CA -0.705 54.277 55.300 -0.529 0.000 0.919 429 M CB 2.494 34.938 32.600 -0.260 0.000 1.662 429 M HN 0.511 nan 8.290 nan 0.000 0.440 430 W N 0.834 122.056 121.300 -0.130 0.000 2.883 430 W HA 0.409 5.069 4.660 -0.000 0.000 0.335 430 W C 0.432 176.756 176.519 -0.325 0.000 1.083 430 W CA -0.771 56.455 57.345 -0.198 0.000 1.233 430 W CB 1.697 31.092 29.460 -0.108 0.000 1.412 430 W HN 0.735 nan 8.180 nan 0.000 0.490 431 R N 1.370 121.656 120.500 -0.357 0.000 2.075 431 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 431 R C 0.047 175.927 176.300 -0.700 0.000 1.126 431 R CA 1.527 57.184 56.100 -0.738 0.000 0.963 431 R CB -0.297 29.169 30.300 -1.390 0.000 0.858 431 R HN 0.235 nan 8.270 nan 0.000 0.435 432 F N -0.390 119.505 119.950 -0.091 0.000 2.538 432 F HA 0.473 5.000 4.527 -0.000 0.000 0.325 432 F C 1.294 177.054 175.800 -0.067 0.000 1.066 432 F CA -1.147 56.813 58.000 -0.066 0.000 0.946 432 F CB 1.226 40.175 39.000 -0.085 0.000 1.199 432 F HN -0.294 nan 8.300 nan 0.000 0.473 433 R N 0.536 121.125 120.500 0.148 0.000 2.127 433 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 433 R C 2.104 178.361 176.300 -0.071 0.000 1.134 433 R CA 1.021 57.125 56.100 0.007 0.000 0.975 433 R CB -0.648 29.674 30.300 0.036 0.000 0.865 433 R HN 0.596 nan 8.270 nan 0.000 0.447 434 V N 1.341 121.274 119.914 0.031 0.000 2.392 434 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 434 V C 1.975 178.013 176.094 -0.093 0.000 1.059 434 V CA 1.833 64.143 62.300 0.016 0.000 1.051 434 V CB -0.129 31.751 31.823 0.095 0.000 0.658 434 V HN 0.373 nan 8.190 nan 0.000 0.455 435 Q N -0.876 118.876 119.800 -0.078 0.000 2.083 435 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 435 Q C 2.231 177.892 176.000 -0.564 0.000 0.969 435 Q CA 1.825 57.537 55.803 -0.151 0.000 0.838 435 Q CB -0.191 28.576 28.738 0.048 0.000 0.900 435 Q HN 0.621 nan 8.270 nan 0.000 0.436 436 V N 0.441 119.911 119.914 -0.741 0.000 2.332 436 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 436 V C 2.318 178.017 176.094 -0.658 0.000 1.055 436 V CA 1.973 63.613 62.300 -1.100 0.000 1.038 436 V CB -0.717 30.692 31.823 -0.689 0.000 0.651 436 V HN 0.364 nan 8.190 nan 0.000 0.450 437 S N -0.237 115.179 115.700 -0.474 0.000 2.356 437 S HA -0.238 4.232 4.470 -0.000 0.000 0.223 437 S C 1.956 176.361 174.600 -0.325 0.000 1.032 437 S CA 1.874 59.806 58.200 -0.447 0.000 1.005 437 S CB -0.312 62.470 63.200 -0.698 0.000 0.867 437 S HN 0.731 nan 8.310 nan 0.000 0.449 438 E N 0.846 120.894 120.200 -0.252 0.000 2.204 438 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 438 E C 2.228 178.750 176.600 -0.129 0.000 0.990 438 E CA 1.254 57.568 56.400 -0.143 0.000 0.821 438 E CB -0.185 29.472 29.700 -0.071 0.000 0.750 438 E HN 0.763 nan 8.360 nan 0.000 0.477 439 S N -0.793 114.793 115.700 -0.189 0.000 2.489 439 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 439 S C 1.766 176.299 174.600 -0.112 0.000 0.995 439 S CA 0.643 58.786 58.200 -0.095 0.000 0.934 439 S CB 0.286 63.446 63.200 -0.067 0.000 0.771 439 S HN 0.391 nan 8.310 nan 0.000 0.522 440 G N 0.110 108.806 108.800 -0.174 0.000 2.195 440 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 440 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 440 G C 0.802 175.630 174.900 -0.119 0.000 0.984 440 G CA 0.248 45.265 45.100 -0.138 0.000 0.633 440 G HN 0.592 nan 8.290 nan 0.000 0.525 441 V N -0.098 119.713 119.914 -0.172 0.000 2.343 441 V HA 0.070 4.190 4.120 -0.000 0.000 0.247 441 V C 1.137 177.225 176.094 -0.010 0.000 1.051 441 V CA 2.437 64.654 62.300 -0.137 0.000 1.036 441 V CB -0.162 31.529 31.823 -0.221 0.000 0.654 441 V HN 0.703 nan 8.190 nan 0.000 0.451 442 H N -1.042 117.908 119.070 -0.201 0.000 3.108 442 H HA 0.410 4.966 4.556 -0.000 0.000 0.301 442 H C 1.005 176.188 175.328 -0.242 0.000 1.139 442 H CA -0.523 55.443 56.048 -0.136 0.000 1.552 442 H CB 0.538 30.225 29.762 -0.126 0.000 1.663 442 H HN -0.012 nan 8.280 nan 0.000 0.517 443 R N 2.531 122.723 120.500 -0.514 0.000 2.096 443 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 443 R C -1.413 174.503 176.300 -0.640 0.000 1.127 443 R CA 0.445 56.205 56.100 -0.566 0.000 0.968 443 R CB -1.082 28.882 30.300 -0.560 0.000 0.861 443 R HN 0.428 nan 8.270 nan 0.000 0.440 444 P HA 0.002 nan 4.420 nan 0.000 0.267 444 P C -0.398 176.739 177.300 -0.272 0.000 1.205 444 P CA 0.517 63.358 63.100 -0.432 0.000 0.765 444 P CB 0.697 32.183 31.700 -0.357 0.000 0.828 445 H N 1.064 120.063 119.070 -0.119 0.000 2.428 445 H HA -0.050 4.506 4.556 -0.000 0.000 0.296 445 H C 1.412 176.735 175.328 -0.008 0.000 1.062 445 H CA 1.389 57.402 56.048 -0.058 0.000 1.350 445 H CB 0.063 29.788 29.762 -0.062 0.000 1.403 445 H HN 0.139 nan 8.280 nan 0.000 0.533 446 V N -0.593 119.385 119.914 0.107 0.000 2.948 446 V HA 0.295 4.415 4.120 -0.000 0.000 0.234 446 V C 1.150 177.296 176.094 0.088 0.000 1.205 446 V CA 0.353 62.703 62.300 0.083 0.000 1.234 446 V CB -0.439 31.419 31.823 0.059 0.000 1.020 446 V HN 0.374 nan 8.190 nan 0.000 0.491 447 A N 0.999 123.869 122.820 0.083 0.000 2.561 447 A HA 0.365 4.685 4.320 -0.000 0.000 0.234 447 A C 1.558 179.268 177.584 0.210 0.000 1.055 447 A CA 0.714 52.817 52.037 0.110 0.000 0.756 447 A CB -0.032 19.017 19.000 0.082 0.000 0.986 447 A HN 0.556 nan 8.150 nan 0.000 0.505 448 G N 0.616 109.512 108.800 0.161 0.000 2.813 448 G HA2 0.345 4.305 3.960 -0.000 0.000 0.209 448 G HA3 0.345 4.305 3.960 -0.000 0.000 0.209 448 G C 0.342 175.347 174.900 0.175 0.000 1.150 448 G CA 0.786 45.964 45.100 0.129 0.000 0.785 448 G HN 0.821 nan 8.290 nan 0.000 0.535 449 I N -1.488 119.250 120.570 0.280 0.000 2.656 449 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 449 I C -1.521 174.767 176.117 0.284 0.000 1.144 449 I CA -1.177 60.292 61.300 0.282 0.000 1.038 449 I CB 2.485 40.558 38.000 0.122 0.000 1.244 449 I HN 0.061 nan 8.210 nan 0.000 0.420 450 H N 6.334 125.486 119.070 0.136 0.000 2.541 450 H HA 0.724 5.280 4.556 -0.000 0.000 0.316 450 H C -0.665 174.652 175.328 -0.019 0.000 1.043 450 H CA -0.414 55.644 56.048 0.017 0.000 1.232 450 H CB 1.330 31.069 29.762 -0.038 0.000 1.406 450 H HN 0.859 nan 8.280 nan 0.000 0.469 451 G N 4.010 112.806 108.800 -0.007 0.000 2.576 451 G HA2 0.333 4.293 3.960 -0.000 0.000 0.290 451 G HA3 0.333 4.293 3.960 -0.000 0.000 0.290 451 G C -1.717 173.102 174.900 -0.134 0.000 1.442 451 G CA -0.986 43.901 45.100 -0.355 0.000 0.792 451 G HN 0.600 nan 8.290 nan 0.000 0.491 452 R N 0.118 120.505 120.500 -0.189 0.000 2.575 452 R HA 0.425 4.765 4.340 -0.000 0.000 0.293 452 R C 1.142 177.398 176.300 -0.072 0.000 0.983 452 R CA -0.252 55.821 56.100 -0.045 0.000 0.887 452 R CB 1.993 32.318 30.300 0.043 0.000 1.184 452 R HN 0.656 nan 8.270 nan 0.000 0.445 453 S N 0.853 116.524 115.700 -0.048 0.000 2.500 453 S HA -0.148 4.322 4.470 -0.000 0.000 0.239 453 S C 0.945 175.522 174.600 -0.038 0.000 0.989 453 S CA 1.095 59.261 58.200 -0.057 0.000 0.951 453 S CB -0.270 62.902 63.200 -0.047 0.000 0.759 453 S HN 0.750 nan 8.310 nan 0.000 0.523 454 N N 0.168 118.860 118.700 -0.014 0.000 2.238 454 N HA 0.225 4.965 4.740 -0.000 0.000 0.222 454 N C 0.075 175.599 175.510 0.024 0.000 1.133 454 N CA 0.198 53.250 53.050 0.003 0.000 0.854 454 N CB 0.468 38.963 38.487 0.013 0.000 1.041 454 N HN 0.431 nan 8.380 nan 0.000 0.510 455 D N -1.125 119.286 120.400 0.018 0.000 2.617 455 D HA 0.308 4.948 4.640 -0.000 0.000 0.124 455 D C 0.098 176.435 176.300 0.061 0.000 1.490 455 D CA 1.382 55.429 54.000 0.078 0.000 1.487 455 D CB 0.526 41.416 40.800 0.150 0.000 1.992 455 D HN 0.221 nan 8.370 nan 0.000 0.237 456 G N -0.252 108.503 108.800 -0.075 0.000 2.315 456 G HA2 0.547 4.507 3.960 -0.000 0.000 0.294 456 G HA3 0.547 4.507 3.960 -0.000 0.000 0.294 456 G C -1.627 172.932 174.900 -0.567 0.000 1.300 456 G CA 0.006 45.021 45.100 -0.142 0.000 0.843 456 G HN 0.557 nan 8.290 nan 0.000 0.527 457 A N -0.842 121.717 122.820 -0.434 0.000 2.292 457 A HA 0.738 5.057 4.320 -0.000 0.000 0.319 457 A C 0.014 177.283 177.584 -0.525 0.000 1.206 457 A CA -0.475 51.232 52.037 -0.550 0.000 0.835 457 A CB 0.541 19.379 19.000 -0.271 0.000 1.164 457 A HN 0.885 nan 8.150 nan 0.000 0.505 458 Y N 1.615 121.795 120.300 -0.200 0.000 2.503 458 Y HA 0.251 4.801 4.550 -0.000 0.000 0.277 458 Y C 1.152 177.056 175.900 0.005 0.000 1.102 458 Y CA 0.517 58.492 58.100 -0.207 0.000 1.261 458 Y CB 0.157 38.356 38.460 -0.436 0.000 1.096 458 Y HN 0.761 nan 8.280 nan 0.000 0.546 459 S N 0.119 115.929 115.700 0.184 0.000 2.595 459 S HA 0.694 5.164 4.470 -0.000 0.000 0.270 459 S C -1.535 173.213 174.600 0.246 0.000 1.145 459 S CA -0.986 57.371 58.200 0.263 0.000 0.825 459 S CB 1.626 65.061 63.200 0.391 0.000 1.107 459 S HN 0.271 nan 8.310 nan 0.000 0.461 460 L N -1.348 119.926 121.223 0.085 0.000 2.540 460 L HA 0.984 5.324 4.340 -0.000 0.000 0.256 460 L C -1.668 175.021 176.870 -0.302 0.000 1.001 460 L CA -0.912 53.856 54.840 -0.120 0.000 0.843 460 L CB 1.378 43.316 42.059 -0.201 0.000 1.436 460 L HN 0.583 nan 8.230 nan 0.000 0.410 461 V N 2.467 122.143 119.914 -0.395 0.000 2.495 461 V HA 0.514 4.634 4.120 -0.000 0.000 0.298 461 V C -0.190 175.808 176.094 -0.160 0.000 1.031 461 V CA -0.453 61.658 62.300 -0.315 0.000 0.871 461 V CB 1.673 33.269 31.823 -0.378 0.000 0.988 461 V HN 0.684 nan 8.190 nan 0.000 0.432 462 L N 4.462 125.578 121.223 -0.178 0.000 2.255 462 L HA 0.669 5.009 4.340 -0.000 0.000 0.289 462 L C 0.531 177.335 176.870 -0.109 0.000 1.046 462 L CA -0.225 54.516 54.840 -0.165 0.000 0.816 462 L CB 1.347 43.197 42.059 -0.349 0.000 1.197 462 L HN 0.780 nan 8.230 nan 0.000 0.427 463 A N 3.205 125.986 122.820 -0.065 0.000 2.795 463 A HA 0.635 4.955 4.320 -0.000 0.000 0.282 463 A C 0.476 178.036 177.584 -0.040 0.000 0.964 463 A CA 0.022 52.030 52.037 -0.048 0.000 1.045 463 A CB 0.356 19.336 19.000 -0.032 0.000 1.174 463 A HN 0.866 nan 8.150 nan 0.000 0.493 464 G N -0.371 108.398 108.800 -0.050 0.000 3.439 464 G HA2 0.378 4.337 3.960 -0.000 0.000 0.686 464 G HA3 0.378 4.337 3.960 -0.000 0.000 0.686 464 G C 0.301 175.176 174.900 -0.041 0.000 1.075 464 G CA -0.224 44.852 45.100 -0.041 0.000 0.926 464 G HN 1.384 nan 8.290 nan 0.000 0.485 465 G N 0.137 108.912 108.800 -0.040 0.000 2.653 465 G HA2 0.668 4.627 3.960 -0.000 0.000 0.265 465 G HA3 0.668 4.627 3.960 -0.000 0.000 0.265 465 G C 0.089 174.965 174.900 -0.040 0.000 1.237 465 G CA -0.050 45.026 45.100 -0.041 0.000 0.946 465 G HN 1.170 nan 8.290 nan 0.000 0.522 466 Y N -0.561 119.708 120.300 -0.052 0.000 2.519 466 Y HA 0.366 4.916 4.550 -0.000 0.000 0.324 466 Y C 1.433 177.324 175.900 -0.015 0.000 1.214 466 Y CA -0.738 57.338 58.100 -0.040 0.000 1.260 466 Y CB 1.065 39.486 38.460 -0.064 0.000 1.311 466 Y HN 1.093 nan 8.280 nan 0.000 0.505 467 E N 0.289 120.487 120.200 -0.004 0.000 3.586 467 E HA -0.371 3.979 4.350 -0.000 0.000 0.433 467 E C 0.011 176.625 176.600 0.024 0.000 1.629 467 E CA 2.000 58.408 56.400 0.012 0.000 1.590 467 E CB -1.206 28.504 29.700 0.017 0.000 1.485 467 E HN 0.778 nan 8.360 nan 0.000 0.412 468 D N 1.848 122.274 120.400 0.043 0.000 2.706 468 D HA 0.156 4.796 4.640 -0.000 0.000 0.236 468 D C -0.653 175.696 176.300 0.082 0.000 1.231 468 D CA -0.234 53.802 54.000 0.060 0.000 0.828 468 D CB -0.404 40.442 40.800 0.075 0.000 1.015 468 D HN 0.148 nan 8.370 nan 0.000 0.484 469 D N 0.181 120.620 120.400 0.066 0.000 2.443 469 D HA 0.131 4.771 4.640 -0.000 0.000 0.239 469 D C 0.015 176.364 176.300 0.082 0.000 1.136 469 D CA 0.116 54.174 54.000 0.097 0.000 0.879 469 D CB 1.764 42.604 40.800 0.067 0.000 1.195 469 D HN -0.037 nan 8.370 nan 0.000 0.443 470 V N 2.121 122.104 119.914 0.116 0.000 2.735 470 V HA 0.286 4.406 4.120 -0.000 0.000 0.310 470 V C -0.416 175.672 176.094 -0.009 0.000 1.061 470 V CA -0.847 61.471 62.300 0.030 0.000 0.913 470 V CB 2.413 34.284 31.823 0.080 0.000 1.005 470 V HN 0.409 nan 8.190 nan 0.000 0.428 471 D N 1.111 121.390 120.400 -0.202 0.000 2.492 471 D HA 0.410 5.049 4.640 -0.000 0.000 0.248 471 D C -0.051 175.889 176.300 -0.599 0.000 1.101 471 D CA -0.290 53.555 54.000 -0.258 0.000 0.840 471 D CB 1.010 41.693 40.800 -0.195 0.000 1.209 471 D HN 0.586 nan 8.370 nan 0.000 0.524 472 H N 2.685 121.422 119.070 -0.555 0.000 2.581 472 H HA 0.284 4.840 4.556 -0.000 0.000 0.275 472 H C 1.401 175.906 175.328 -1.373 0.000 1.126 472 H CA 0.441 55.981 56.048 -0.846 0.000 1.097 472 H CB 1.073 30.185 29.762 -1.082 0.000 1.626 472 H HN 0.713 nan 8.280 nan 0.000 0.565 473 G N 2.052 109.891 108.800 -1.602 0.000 5.155 473 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.239 473 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.239 473 G C 1.387 176.069 174.900 -0.364 0.000 1.409 473 G CA 0.442 44.517 45.100 -1.708 0.000 0.927 473 G HN 0.381 nan 8.290 nan 0.000 0.710 474 N N 1.502 120.112 118.700 -0.150 0.000 2.512 474 N HA 0.209 4.949 4.740 -0.000 0.000 0.183 474 N C 0.582 176.337 175.510 0.408 0.000 1.073 474 N CA 1.697 54.902 53.050 0.258 0.000 0.911 474 N CB -0.252 38.428 38.487 0.321 0.000 0.964 474 N HN 0.802 nan 8.380 nan 0.000 0.447 475 F N -1.401 118.669 119.950 0.201 0.000 2.719 475 F HA 0.611 5.138 4.527 0.000 0.000 0.309 475 F C -1.389 174.544 175.800 0.223 0.000 1.138 475 F CA -1.877 56.218 58.000 0.157 0.000 0.943 475 F CB 0.712 39.713 39.000 0.002 0.000 1.304 475 F HN -0.154 nan 8.300 nan 0.000 0.445 476 F N -1.112 118.968 119.950 0.217 0.000 2.693 476 F HA 0.798 5.325 4.527 0.000 0.000 0.309 476 F C -0.999 174.936 175.800 0.226 0.000 1.129 476 F CA -0.912 57.151 58.000 0.105 0.000 0.948 476 F CB 1.190 40.160 39.000 -0.050 0.000 1.315 476 F HN 0.765 nan 8.300 nan 0.000 0.447 477 T N -0.489 114.323 114.554 0.430 0.000 2.928 477 T HA 0.668 5.018 4.350 -0.000 0.000 0.284 477 T C -1.521 173.491 174.700 0.521 0.000 1.008 477 T CA -0.552 61.786 62.100 0.397 0.000 1.057 477 T CB 2.025 71.112 68.868 0.366 0.000 1.018 477 T HN 0.886 nan 8.240 nan 0.000 0.493 478 Y N -0.181 120.288 120.300 0.281 0.000 2.588 478 Y HA 0.565 5.115 4.550 -0.000 0.000 0.343 478 Y C -0.912 175.119 175.900 0.219 0.000 1.065 478 Y CA -0.701 57.562 58.100 0.273 0.000 1.038 478 Y CB 2.309 40.962 38.460 0.323 0.000 1.297 478 Y HN 0.886 nan 8.280 nan 0.000 0.467 479 T N 3.289 117.563 114.554 -0.468 0.000 2.841 479 T HA 0.554 4.904 4.350 -0.000 0.000 0.283 479 T C 0.153 174.677 174.700 -0.293 0.000 1.000 479 T CA -0.235 61.720 62.100 -0.242 0.000 0.977 479 T CB 1.333 70.092 68.868 -0.182 0.000 0.979 479 T HN 0.965 nan 8.240 nan 0.000 0.446 480 G N 1.793 110.666 108.800 0.121 0.000 2.631 480 G HA2 0.466 4.426 3.960 -0.000 0.000 0.271 480 G HA3 0.466 4.426 3.960 -0.000 0.000 0.271 480 G C 0.159 175.095 174.900 0.059 0.000 1.302 480 G CA -0.398 44.823 45.100 0.202 0.000 1.002 480 G HN 0.856 nan 8.290 nan 0.000 0.519 481 S N -2.075 113.676 115.700 0.085 0.000 2.726 481 S HA 0.898 5.368 4.470 -0.000 0.000 0.308 481 S C 0.401 175.037 174.600 0.059 0.000 1.115 481 S CA 0.383 58.610 58.200 0.046 0.000 0.965 481 S CB 1.474 64.698 63.200 0.040 0.000 1.145 481 S HN 2.564 nan 8.310 nan 0.000 0.532 482 G N -0.581 108.238 108.800 0.032 0.000 2.587 482 G HA2 0.419 4.379 3.960 -0.000 0.000 0.212 482 G HA3 0.419 4.379 3.960 -0.000 0.000 0.212 482 G C 0.512 175.415 174.900 0.005 0.000 1.327 482 G CA 0.018 45.132 45.100 0.023 0.000 0.898 482 G HN 2.760 nan 8.290 nan 0.000 0.551 495 Q N 0.255 120.051 119.800 -0.007 0.000 2.294 495 Q HA 0.643 4.983 4.340 -0.000 0.000 0.257 495 Q C 0.966 176.857 176.000 -0.183 0.000 0.955 495 Q CA 0.048 55.813 55.803 -0.063 0.000 0.936 495 Q CB 0.697 29.442 28.738 0.012 0.000 1.188 495 Q HN 1.799 nan 8.270 nan 0.000 0.420 496 S N -1.471 113.999 115.700 -0.383 0.000 2.559 496 S HA 0.381 4.851 4.470 -0.000 0.000 0.226 496 S C 0.693 174.501 174.600 -1.320 0.000 1.000 496 S CA 0.286 58.110 58.200 -0.627 0.000 0.948 496 S CB -1.039 61.995 63.200 -0.276 0.000 0.870 496 S HN 1.628 nan 8.310 nan 0.000 0.497 497 C N -0.420 118.165 119.300 -1.193 0.000 3.312 497 C HA 0.668 5.128 4.460 -0.000 0.000 0.332 497 C C -1.405 173.383 174.990 -0.336 0.000 1.340 497 C CA -1.247 57.236 59.018 -0.893 0.000 1.265 497 C CB 0.404 27.933 27.740 -0.352 0.000 1.563 497 C HN 0.167 nan 8.230 nan 0.000 0.471 498 D N 1.671 122.078 120.400 0.011 0.000 2.449 498 D HA 0.253 4.892 4.640 -0.000 0.000 0.236 498 D C 0.249 176.596 176.300 0.077 0.000 1.149 498 D CA 0.693 54.761 54.000 0.113 0.000 0.878 498 D CB 0.605 41.489 40.800 0.141 0.000 1.198 498 D HN 0.614 nan 8.370 nan 0.000 0.446 499 Q N 1.114 120.984 119.800 0.116 0.000 2.317 499 Q HA 0.372 4.712 4.340 -0.000 0.000 0.229 499 Q C -0.095 176.086 176.000 0.303 0.000 0.984 499 Q CA -0.238 55.678 55.803 0.189 0.000 0.911 499 Q CB 1.187 30.081 28.738 0.259 0.000 1.217 499 Q HN 0.217 nan 8.270 nan 0.000 0.501 500 K N 0.660 121.231 120.400 0.285 0.000 2.395 500 K HA 0.368 4.688 4.320 -0.000 0.000 0.247 500 K C -1.140 175.513 176.600 0.087 0.000 0.973 500 K CA -0.947 55.496 56.287 0.260 0.000 0.828 500 K CB 1.309 33.884 32.500 0.124 0.000 1.272 500 K HN 0.247 nan 8.250 nan 0.000 0.439 501 L N 2.740 123.916 121.223 -0.078 0.000 2.423 501 L HA 0.167 4.507 4.340 -0.000 0.000 0.249 501 L C -0.614 176.130 176.870 -0.210 0.000 1.276 501 L CA 0.567 55.138 54.840 -0.448 0.000 1.199 501 L CB -0.693 40.936 42.059 -0.716 0.000 1.407 501 L HN 0.767 nan 8.230 nan 0.000 0.410 502 T N -1.359 113.119 114.554 -0.128 0.000 2.838 502 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 502 T C 0.404 175.066 174.700 -0.064 0.000 1.113 502 T CA -0.667 61.388 62.100 -0.075 0.000 1.008 502 T CB 1.585 70.438 68.868 -0.026 0.000 1.259 502 T HN 0.293 nan 8.240 nan 0.000 0.520 503 N N 0.708 119.380 118.700 -0.046 0.000 1.188 503 N HA -0.284 4.456 4.740 -0.000 0.000 0.128 503 N C 1.551 177.029 175.510 -0.053 0.000 0.759 503 N CA 2.761 55.791 53.050 -0.034 0.000 0.905 503 N CB -1.840 36.640 38.487 -0.011 0.000 1.156 503 N HN 1.114 nan 8.380 nan 0.000 0.553 504 T N -2.040 112.492 114.554 -0.035 0.000 2.951 504 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 504 T C 1.366 176.013 174.700 -0.087 0.000 1.073 504 T CA 1.565 63.632 62.100 -0.055 0.000 1.134 504 T CB -0.225 68.638 68.868 -0.009 0.000 0.884 504 T HN 0.324 nan 8.240 nan 0.000 0.479 505 N N 1.552 120.218 118.700 -0.057 0.000 2.120 505 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 505 N C 1.960 177.377 175.510 -0.154 0.000 1.024 505 N CA 1.177 54.203 53.050 -0.040 0.000 0.852 505 N CB -0.425 38.041 38.487 -0.035 0.000 1.003 505 N HN 0.530 nan 8.380 nan 0.000 0.424 506 R N 0.666 121.049 120.500 -0.195 0.000 2.090 506 R HA 0.059 4.399 4.340 -0.000 0.000 0.228 506 R C 1.981 178.158 176.300 -0.204 0.000 1.110 506 R CA 1.135 57.094 56.100 -0.234 0.000 0.973 506 R CB -0.153 30.042 30.300 -0.176 0.000 0.869 506 R HN 0.159 nan 8.270 nan 0.000 0.440 507 A N 1.175 123.891 122.820 -0.172 0.000 1.908 507 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 507 A C 2.005 179.466 177.584 -0.206 0.000 1.181 507 A CA 1.278 53.205 52.037 -0.184 0.000 0.627 507 A CB -0.611 18.266 19.000 -0.205 0.000 0.818 507 A HN 0.372 nan 8.150 nan 0.000 0.445 508 L N -0.388 120.688 121.223 -0.244 0.000 2.093 508 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 508 L C 2.679 179.430 176.870 -0.198 0.000 1.085 508 L CA 2.015 56.683 54.840 -0.287 0.000 0.755 508 L CB -0.805 40.908 42.059 -0.577 0.000 0.904 508 L HN 0.349 nan 8.230 nan 0.000 0.435 509 A N -0.757 121.915 122.820 -0.247 0.000 1.933 509 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 509 A C 2.233 179.638 177.584 -0.298 0.000 1.175 509 A CA 1.706 53.406 52.037 -0.561 0.000 0.628 509 A CB -0.827 17.562 19.000 -1.019 0.000 0.814 509 A HN 0.481 nan 8.150 nan 0.000 0.444 510 L N -0.430 120.681 121.223 -0.186 0.000 2.265 510 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 510 L C 1.877 178.732 176.870 -0.025 0.000 1.117 510 L CA 0.939 55.727 54.840 -0.086 0.000 0.782 510 L CB -0.519 41.492 42.059 -0.080 0.000 0.914 510 L HN 0.348 nan 8.230 nan 0.000 0.441 511 N N -0.889 117.799 118.700 -0.021 0.000 2.396 511 N HA -0.082 4.657 4.740 -0.000 0.000 0.180 511 N C 0.651 176.230 175.510 0.116 0.000 1.028 511 N CA 0.330 53.397 53.050 0.029 0.000 0.893 511 N CB -0.272 38.233 38.487 0.029 0.000 0.967 511 N HN 0.235 nan 8.380 nan 0.000 0.440 512 C N 1.100 120.493 119.300 0.155 0.000 2.648 512 C HA 0.111 4.571 4.460 -0.000 0.000 0.419 512 C C 0.626 175.778 174.990 0.270 0.000 1.352 512 C CA -0.849 58.331 59.018 0.271 0.000 1.816 512 C CB -1.679 26.305 27.740 0.406 0.000 2.598 512 C HN 0.343 nan 8.230 nan 0.000 0.598 513 F N 5.938 125.964 119.950 0.128 0.000 2.651 513 F HA 0.465 4.992 4.527 -0.000 0.000 0.367 513 F C 0.590 176.446 175.800 0.093 0.000 1.225 513 F CA 0.418 58.467 58.000 0.082 0.000 1.310 513 F CB -0.721 38.312 39.000 0.055 0.000 1.724 513 F HN 0.831 nan 8.300 nan 0.000 0.662 514 A N 3.342 126.116 122.820 -0.076 0.000 2.605 514 A HA 0.619 4.939 4.320 -0.000 0.000 0.294 514 A C -2.842 174.715 177.584 -0.044 0.000 1.062 514 A CA -1.411 50.578 52.037 -0.080 0.000 0.682 514 A CB 0.518 19.549 19.000 0.052 0.000 1.278 514 A HN 0.176 nan 8.150 nan 0.000 0.410 515 P HA 0.272 nan 4.420 nan 0.000 0.265 515 P C -0.156 177.177 177.300 0.055 0.000 1.193 515 P CA 0.077 63.164 63.100 -0.022 0.000 0.765 515 P CB 0.346 32.029 31.700 -0.029 0.000 0.823 516 I N 3.176 123.784 120.570 0.063 0.000 2.648 516 I HA 0.047 4.216 4.170 -0.000 0.000 0.284 516 I C 0.297 176.488 176.117 0.125 0.000 1.153 516 I CA 0.389 61.764 61.300 0.126 0.000 1.426 516 I CB 0.175 38.196 38.000 0.035 0.000 1.381 516 I HN 0.293 nan 8.210 nan 0.000 0.571 517 N N 6.063 124.887 118.700 0.206 0.000 2.540 517 N HA 0.126 4.865 4.740 -0.000 0.000 0.275 517 N C -0.642 175.015 175.510 0.245 0.000 1.053 517 N CA -0.628 52.523 53.050 0.168 0.000 0.876 517 N CB 1.227 39.786 38.487 0.120 0.000 1.284 517 N HN 0.631 nan 8.380 nan 0.000 0.518 518 D N 1.826 122.342 120.400 0.193 0.000 2.319 518 D HA 0.015 4.655 4.640 -0.000 0.000 0.230 518 D C 0.667 177.236 176.300 0.449 0.000 1.094 518 D CA 0.592 54.754 54.000 0.270 0.000 0.856 518 D CB 0.564 41.443 40.800 0.132 0.000 0.915 518 D HN 0.352 nan 8.370 nan 0.000 0.517 519 Q N 0.319 120.314 119.800 0.325 0.000 2.388 519 Q HA 0.047 4.387 4.340 -0.000 0.000 0.204 519 Q C 1.482 177.592 176.000 0.184 0.000 0.946 519 Q CA 1.147 57.085 55.803 0.224 0.000 0.880 519 Q CB 0.112 28.927 28.738 0.129 0.000 0.997 519 Q HN 0.721 nan 8.270 nan 0.000 0.552 520 E N -0.590 119.716 120.200 0.176 0.000 2.562 520 E HA 0.403 4.753 4.350 -0.000 0.000 0.214 520 E C 0.601 177.287 176.600 0.144 0.000 0.979 520 E CA 0.316 56.779 56.400 0.105 0.000 1.002 520 E CB 0.811 30.539 29.700 0.047 0.000 1.048 520 E HN 0.182 nan 8.360 nan 0.000 0.488 521 G N 0.992 109.944 108.800 0.255 0.000 2.660 521 G HA2 0.125 4.085 3.960 -0.000 0.000 0.215 521 G HA3 0.125 4.085 3.960 -0.000 0.000 0.215 521 G C -0.362 174.351 174.900 -0.312 0.000 1.345 521 G CA -0.398 44.710 45.100 0.012 0.000 0.877 521 G HN 0.901 nan 8.290 nan 0.000 0.549 522 A N -0.812 121.534 122.820 -0.791 0.000 2.610 522 A HA 0.903 5.223 4.320 -0.000 0.000 0.291 522 A C -0.594 176.830 177.584 -0.268 0.000 1.086 522 A CA 0.793 52.599 52.037 -0.386 0.000 0.677 522 A CB 1.836 20.720 19.000 -0.194 0.000 1.278 522 A HN 1.775 nan 8.150 nan 0.000 0.414 523 E N 0.308 120.466 120.200 -0.070 0.000 2.292 523 E HA 0.669 5.019 4.350 -0.000 0.000 0.272 523 E C -0.727 175.924 176.600 0.085 0.000 0.881 523 E CA -0.692 55.721 56.400 0.021 0.000 0.754 523 E CB 2.012 31.707 29.700 -0.007 0.000 1.201 523 E HN 1.234 nan 8.360 nan 0.000 0.425 524 A N 3.068 125.988 122.820 0.166 0.000 2.274 524 A HA 0.295 4.615 4.320 -0.000 0.000 0.309 524 A C 0.761 178.491 177.584 0.243 0.000 1.226 524 A CA -0.513 51.663 52.037 0.231 0.000 0.853 524 A CB 1.486 20.693 19.000 0.345 0.000 1.146 524 A HN 0.554 nan 8.150 nan 0.000 0.518 525 K N 1.425 121.950 120.400 0.208 0.000 2.007 525 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 525 K C 0.520 177.264 176.600 0.240 0.000 1.047 525 K CA 1.768 58.168 56.287 0.189 0.000 0.937 525 K CB -0.287 32.289 32.500 0.128 0.000 0.718 525 K HN 0.861 nan 8.250 nan 0.000 0.438 526 D N 0.878 121.411 120.400 0.221 0.000 2.741 526 D HA 0.053 4.693 4.640 -0.000 0.000 0.233 526 D C 1.285 177.609 176.300 0.040 0.000 1.160 526 D CA -0.601 53.443 54.000 0.073 0.000 1.003 526 D CB -0.672 40.152 40.800 0.040 0.000 1.064 526 D HN 0.581 nan 8.370 nan 0.000 0.503 527 W N 1.973 123.305 121.300 0.052 0.000 2.364 527 W HA -0.148 4.512 4.660 -0.000 0.000 0.281 527 W C 0.810 177.322 176.519 -0.013 0.000 1.219 527 W CA 0.169 57.548 57.345 0.057 0.000 1.220 527 W CB -0.708 28.784 29.460 0.053 0.000 1.127 527 W HN 0.187 nan 8.180 nan 0.000 0.556 528 R N 0.776 120.724 120.500 -0.919 0.000 2.237 528 R HA -0.032 4.308 4.340 -0.000 0.000 0.219 528 R C 2.152 178.160 176.300 -0.487 0.000 1.080 528 R CA 1.269 56.868 56.100 -0.834 0.000 0.995 528 R CB -0.316 29.392 30.300 -0.986 0.000 0.875 528 R HN 0.039 nan 8.270 nan 0.000 0.462 529 S N 0.269 115.642 115.700 -0.546 0.000 2.603 529 S HA 0.059 4.529 4.470 -0.000 0.000 0.220 529 S C 0.977 175.262 174.600 -0.524 0.000 0.967 529 S CA 0.186 57.942 58.200 -0.740 0.000 0.920 529 S CB 0.354 62.649 63.200 -1.509 0.000 0.773 529 S HN 0.466 nan 8.310 nan 0.000 0.529 530 G N 1.250 109.943 108.800 -0.178 0.000 2.651 530 G HA2 0.287 4.247 3.960 -0.000 0.000 0.260 530 G HA3 0.287 4.247 3.960 -0.000 0.000 0.260 530 G C -0.397 174.489 174.900 -0.024 0.000 1.216 530 G CA -0.586 44.551 45.100 0.061 0.000 0.913 530 G HN 0.270 nan 8.290 nan 0.000 0.535 531 K N 1.525 121.909 120.400 -0.026 0.000 2.270 531 K HA 0.216 4.536 4.320 -0.000 0.000 0.276 531 K C -2.076 174.526 176.600 0.003 0.000 1.023 531 K CA -1.163 55.039 56.287 -0.141 0.000 0.955 531 K CB 1.179 33.484 32.500 -0.325 0.000 0.975 531 K HN 0.308 nan 8.250 nan 0.000 0.471 532 P HA 0.055 nan 4.420 nan 0.000 0.275 532 P C -0.802 176.637 177.300 0.232 0.000 1.227 532 P CA -0.281 62.907 63.100 0.147 0.000 0.781 532 P CB 0.921 32.700 31.700 0.132 0.000 0.906 533 V N 4.578 124.633 119.914 0.235 0.000 2.444 533 V HA 0.327 4.447 4.120 -0.000 0.000 0.294 533 V C 0.778 177.052 176.094 0.300 0.000 1.022 533 V CA -0.811 61.624 62.300 0.225 0.000 0.850 533 V CB 1.470 33.380 31.823 0.146 0.000 0.992 533 V HN 0.470 nan 8.190 nan 0.000 0.426 534 R N 2.894 123.580 120.500 0.311 0.000 2.442 534 R HA 0.532 4.871 4.340 -0.000 0.000 0.291 534 R C -0.875 175.639 176.300 0.357 0.000 1.069 534 R CA -0.266 56.099 56.100 0.442 0.000 1.022 534 R CB 1.224 31.761 30.300 0.394 0.000 0.976 534 R HN 0.496 nan 8.270 nan 0.000 0.443 535 V N 4.348 124.485 119.914 0.371 0.000 2.448 535 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 535 V C -0.229 175.964 176.094 0.166 0.000 1.025 535 V CA -0.732 61.645 62.300 0.128 0.000 0.859 535 V CB 2.032 33.760 31.823 -0.157 0.000 0.988 535 V HN 0.440 nan 8.190 nan 0.000 0.431 536 V N 5.911 125.868 119.914 0.072 0.000 2.495 536 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 536 V C -0.004 176.082 176.094 -0.013 0.000 1.031 536 V CA -0.798 61.572 62.300 0.116 0.000 0.871 536 V CB 2.058 33.938 31.823 0.096 0.000 0.988 536 V HN 0.784 nan 8.190 nan 0.000 0.432 537 R N 3.412 123.930 120.500 0.030 0.000 2.393 537 R HA 0.418 4.758 4.340 -0.000 0.000 0.310 537 R C -0.413 175.893 176.300 0.010 0.000 0.968 537 R CA -0.529 55.557 56.100 -0.025 0.000 0.867 537 R CB 1.475 31.775 30.300 0.000 0.000 1.124 537 R HN 0.759 nan 8.270 nan 0.000 0.450 538 N N 1.932 120.618 118.700 -0.023 0.000 2.430 538 N HA 0.036 4.776 4.740 -0.000 0.000 0.298 538 N C 0.935 176.435 175.510 -0.015 0.000 1.130 538 N CA -0.233 52.811 53.050 -0.010 0.000 0.894 538 N CB 2.180 40.653 38.487 -0.023 0.000 1.209 538 N HN 0.317 nan 8.380 nan 0.000 0.503 539 V N 3.365 123.272 119.914 -0.012 0.000 2.453 539 V HA -0.247 3.873 4.120 -0.000 0.000 0.252 539 V C 2.129 178.213 176.094 -0.017 0.000 1.068 539 V CA 2.179 64.470 62.300 -0.015 0.000 1.070 539 V CB -0.375 31.437 31.823 -0.018 0.000 0.664 539 V HN 0.690 nan 8.190 nan 0.000 0.461 540 K N -0.002 120.389 120.400 -0.015 0.000 2.360 540 K HA 0.005 4.325 4.320 -0.000 0.000 0.201 540 K C 2.006 178.591 176.600 -0.025 0.000 1.046 540 K CA 0.836 57.114 56.287 -0.015 0.000 0.945 540 K CB -1.214 31.281 32.500 -0.009 0.000 0.750 540 K HN 0.840 nan 8.250 nan 0.000 0.464 541 G N 0.365 109.144 108.800 -0.035 0.000 2.744 541 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.211 541 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.211 541 G C 1.518 176.390 174.900 -0.046 0.000 1.143 541 G CA 0.485 45.556 45.100 -0.048 0.000 0.788 541 G HN 0.537 nan 8.290 nan 0.000 0.534 542 G N 0.509 109.286 108.800 -0.038 0.000 2.498 542 G HA2 0.060 4.019 3.960 -0.000 0.000 0.219 542 G HA3 0.060 4.019 3.960 -0.000 0.000 0.219 542 G C 1.723 176.599 174.900 -0.041 0.000 1.119 542 G CA 1.543 46.618 45.100 -0.041 0.000 0.766 542 G HN 0.675 nan 8.290 nan 0.000 0.552 543 K N -0.588 119.792 120.400 -0.033 0.000 2.228 543 K HA 0.189 4.509 4.320 -0.000 0.000 0.202 543 K C 1.642 178.222 176.600 -0.033 0.000 1.051 543 K CA 1.568 57.837 56.287 -0.029 0.000 0.960 543 K CB -0.986 31.502 32.500 -0.020 0.000 0.743 543 K HN 0.674 nan 8.250 nan 0.000 0.458 544 N N -0.230 118.446 118.700 -0.040 0.000 2.305 544 N HA 0.391 5.131 4.740 -0.000 0.000 0.248 544 N C -0.036 175.440 175.510 -0.058 0.000 1.290 544 N CA 0.441 53.466 53.050 -0.042 0.000 0.873 544 N CB 0.788 39.255 38.487 -0.033 0.000 1.261 544 N HN 0.419 nan 8.380 nan 0.000 0.504 545 S N -0.850 114.811 115.700 -0.066 0.000 2.562 545 S HA 0.301 4.771 4.470 -0.000 0.000 0.274 545 S C 0.121 174.656 174.600 -0.108 0.000 1.160 545 S CA -0.180 57.978 58.200 -0.070 0.000 0.933 545 S CB 1.276 64.443 63.200 -0.055 0.000 1.100 545 S HN 0.152 nan 8.310 nan 0.000 0.468 546 K N 2.916 123.196 120.400 -0.201 0.000 2.486 546 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 546 K C 0.572 176.852 176.600 -0.534 0.000 1.033 546 K CA 0.839 56.902 56.287 -0.373 0.000 1.004 546 K CB -0.573 31.630 32.500 -0.495 0.000 0.798 546 K HN 0.773 nan 8.250 nan 0.000 0.495 547 Y N 0.254 120.434 120.300 -0.201 0.000 2.482 547 Y HA 0.406 4.956 4.550 0.000 0.000 0.270 547 Y C 1.242 177.090 175.900 -0.087 0.000 1.152 547 Y CA -0.420 57.556 58.100 -0.207 0.000 1.292 547 Y CB -0.157 38.037 38.460 -0.445 0.000 1.070 547 Y HN 0.084 nan 8.280 nan 0.000 0.528 548 A N 2.688 125.511 122.820 0.004 0.000 2.445 548 A HA 0.261 4.581 4.320 -0.000 0.000 0.242 548 A C -2.017 175.579 177.584 0.020 0.000 1.075 548 A CA -1.181 50.861 52.037 0.008 0.000 0.777 548 A CB -0.401 18.584 19.000 -0.026 0.000 1.013 548 A HN 0.041 nan 8.150 nan 0.000 0.493 549 P HA 0.232 nan 4.420 nan 0.000 0.274 549 P C 0.536 177.838 177.300 0.002 0.000 1.237 549 P CA 0.295 63.412 63.100 0.029 0.000 0.793 549 P CB 1.169 32.888 31.700 0.031 0.000 0.977 550 A N 1.205 124.024 122.820 -0.002 0.000 2.067 550 A HA -0.098 4.221 4.320 -0.000 0.000 0.219 550 A C 0.961 178.537 177.584 -0.013 0.000 1.158 550 A CA 1.272 53.303 52.037 -0.009 0.000 0.661 550 A CB -0.528 18.469 19.000 -0.005 0.000 0.801 550 A HN 0.747 nan 8.150 nan 0.000 0.452 551 E N -3.154 117.034 120.200 -0.021 0.000 2.372 551 E HA 0.452 4.802 4.350 -0.000 0.000 0.279 551 E C 0.366 176.926 176.600 -0.067 0.000 0.946 551 E CA -0.278 56.097 56.400 -0.041 0.000 0.769 551 E CB 0.985 30.662 29.700 -0.039 0.000 1.230 551 E HN 0.881 nan 8.360 nan 0.000 0.442 552 G N 2.939 111.679 108.800 -0.100 0.000 2.566 552 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 552 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 552 G C -0.603 174.283 174.900 -0.024 0.000 1.225 552 G CA 0.179 45.210 45.100 -0.116 0.000 0.966 552 G HN 0.653 nan 8.290 nan 0.000 0.560 553 N N 0.457 119.184 118.700 0.044 0.000 2.238 553 N HA 0.590 5.330 4.740 -0.000 0.000 0.302 553 N C -0.463 175.193 175.510 0.243 0.000 1.072 553 N CA -0.602 52.538 53.050 0.151 0.000 0.792 553 N CB 2.394 41.000 38.487 0.199 0.000 1.425 553 N HN 0.745 nan 8.380 nan 0.000 0.478 554 R N 1.569 122.205 120.500 0.227 0.000 2.621 554 R HA 0.217 4.557 4.340 -0.000 0.000 0.284 554 R C -1.511 174.976 176.300 0.311 0.000 0.998 554 R CA -0.647 55.571 56.100 0.197 0.000 0.895 554 R CB 1.485 31.842 30.300 0.094 0.000 1.195 554 R HN 0.536 nan 8.270 nan 0.000 0.450 555 Y N 3.872 124.305 120.300 0.222 0.000 2.393 555 Y HA 0.182 4.732 4.550 -0.000 0.000 0.338 555 Y C -0.238 175.761 175.900 0.165 0.000 1.029 555 Y CA -0.117 58.136 58.100 0.256 0.000 1.239 555 Y CB 1.142 39.796 38.460 0.322 0.000 1.170 555 Y HN 0.666 nan 8.280 nan 0.000 0.515 556 D N 3.989 124.223 120.400 -0.277 0.000 2.398 556 D HA 0.310 4.950 4.640 -0.000 0.000 0.210 556 D C 0.875 176.992 176.300 -0.304 0.000 1.094 556 D CA 1.120 55.008 54.000 -0.187 0.000 0.839 556 D CB 0.440 41.377 40.800 0.228 0.000 0.963 556 D HN 0.906 nan 8.370 nan 0.000 0.506 557 G N 0.490 108.766 108.800 -0.873 0.000 2.409 557 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.421 557 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.421 557 G C -1.041 173.937 174.900 0.130 0.000 1.259 557 G CA -0.944 43.893 45.100 -0.438 0.000 1.011 557 G HN -0.001 nan 8.290 nan 0.000 0.497 558 I N 0.911 121.574 120.570 0.156 0.000 2.365 558 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 558 I C -0.155 176.067 176.117 0.174 0.000 1.004 558 I CA -0.474 60.978 61.300 0.253 0.000 1.311 558 I CB 0.464 38.568 38.000 0.173 0.000 1.401 558 I HN 0.446 nan 8.210 nan 0.000 0.491 559 Y N 5.199 125.606 120.300 0.179 0.000 2.602 559 Y HA 0.553 5.102 4.550 -0.000 0.000 0.342 559 Y C 0.218 176.218 175.900 0.166 0.000 1.029 559 Y CA -0.954 57.254 58.100 0.180 0.000 1.080 559 Y CB 1.747 40.310 38.460 0.171 0.000 1.284 559 Y HN 0.319 nan 8.280 nan 0.000 0.485 560 K N 0.786 121.398 120.400 0.352 0.000 2.435 560 K HA 0.556 4.876 4.320 -0.000 0.000 0.251 560 K C -1.524 175.232 176.600 0.260 0.000 0.954 560 K CA -1.023 55.449 56.287 0.308 0.000 0.820 560 K CB 2.785 35.532 32.500 0.411 0.000 1.292 560 K HN 0.362 nan 8.250 nan 0.000 0.436 561 V N 2.950 123.001 119.914 0.228 0.000 2.405 561 V HA 0.013 4.133 4.120 -0.000 0.000 0.264 561 V C 1.436 177.697 176.094 0.279 0.000 1.048 561 V CA -0.120 62.315 62.300 0.224 0.000 0.966 561 V CB 0.878 32.842 31.823 0.234 0.000 1.015 561 V HN 0.577 nan 8.190 nan 0.000 0.477 562 V N 4.664 124.697 119.914 0.198 0.000 2.407 562 V HA 0.032 4.152 4.120 -0.000 0.000 0.245 562 V C 0.742 176.959 176.094 0.205 0.000 1.041 562 V CA 1.594 63.982 62.300 0.146 0.000 1.040 562 V CB -0.584 31.181 31.823 -0.098 0.000 0.671 562 V HN 1.045 nan 8.190 nan 0.000 0.455 563 K N -0.087 120.480 120.400 0.278 0.000 2.642 563 K HA 0.505 4.825 4.320 -0.000 0.000 0.290 563 K C -1.658 175.237 176.600 0.492 0.000 1.006 563 K CA -0.904 55.565 56.287 0.303 0.000 0.869 563 K CB 1.768 34.376 32.500 0.180 0.000 1.499 563 K HN 0.136 nan 8.250 nan 0.000 0.403 564 Y N -1.993 118.514 120.300 0.346 0.000 2.571 564 Y HA 0.842 5.392 4.550 -0.000 0.000 0.341 564 Y C -1.772 174.361 175.900 0.389 0.000 1.076 564 Y CA -1.075 57.097 58.100 0.119 0.000 1.029 564 Y CB 1.474 39.789 38.460 -0.241 0.000 1.308 564 Y HN 0.974 nan 8.280 nan 0.000 0.461 565 W N 0.983 122.351 121.300 0.114 0.000 3.153 565 W HA 0.843 5.503 4.660 -0.000 0.000 0.316 565 W C -3.583 172.797 176.519 -0.232 0.000 1.255 565 W CA -2.118 55.225 57.345 -0.004 0.000 1.192 565 W CB 1.163 30.564 29.460 -0.099 0.000 1.400 565 W HN 0.492 nan 8.180 nan 0.000 0.568 566 P HA 0.415 nan 4.420 nan 0.000 0.293 566 P C -1.299 175.822 177.300 -0.298 0.000 1.291 566 P CA -0.130 62.428 63.100 -0.903 0.000 0.867 566 P CB 2.669 33.613 31.700 -1.260 0.000 1.074 567 E N 0.480 120.518 120.200 -0.269 0.000 2.401 567 E HA 0.342 4.692 4.350 -0.000 0.000 0.280 567 E C -1.289 175.259 176.600 -0.086 0.000 1.039 567 E CA -1.132 55.227 56.400 -0.068 0.000 0.814 567 E CB 1.131 30.900 29.700 0.115 0.000 1.275 567 E HN 0.163 nan 8.360 nan 0.000 0.448 568 K N 1.294 121.666 120.400 -0.046 0.000 2.379 568 K HA 0.294 4.614 4.320 -0.000 0.000 0.284 568 K C 0.393 176.984 176.600 -0.015 0.000 1.044 568 K CA 0.276 56.539 56.287 -0.040 0.000 0.974 568 K CB 1.050 33.520 32.500 -0.050 0.000 0.962 568 K HN 0.580 nan 8.250 nan 0.000 0.474 569 G N 1.625 110.425 108.800 -0.000 0.000 2.508 569 G HA2 0.188 4.148 3.960 -0.000 0.000 0.278 569 G HA3 0.188 4.148 3.960 -0.000 0.000 0.278 569 G C 1.071 175.982 174.900 0.019 0.000 1.389 569 G CA 0.018 45.128 45.100 0.016 0.000 1.050 569 G HN 0.588 nan 8.290 nan 0.000 0.522 570 K N -0.680 119.736 120.400 0.027 0.000 2.097 570 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 570 K C 2.720 179.340 176.600 0.032 0.000 1.050 570 K CA 2.150 58.451 56.287 0.023 0.000 0.938 570 K CB -1.085 31.429 32.500 0.024 0.000 0.718 570 K HN 0.942 nan 8.250 nan 0.000 0.442 571 S N -1.552 114.190 115.700 0.070 0.000 2.547 571 S HA 0.262 4.732 4.470 -0.000 0.000 0.235 571 S C 1.944 176.592 174.600 0.079 0.000 0.980 571 S CA 1.043 59.319 58.200 0.127 0.000 0.941 571 S CB -0.338 62.998 63.200 0.227 0.000 0.763 571 S HN 1.668 nan 8.310 nan 0.000 0.532 572 G N -0.041 108.750 108.800 -0.014 0.000 2.241 572 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 572 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 572 G C -0.015 174.716 174.900 -0.282 0.000 0.998 572 G CA 0.102 45.093 45.100 -0.181 0.000 0.621 572 G HN 0.511 nan 8.290 nan 0.000 0.519 573 F N 0.484 120.421 119.950 -0.021 0.000 2.380 573 F HA 0.692 5.219 4.527 -0.000 0.000 0.319 573 F C 0.963 176.734 175.800 -0.049 0.000 1.113 573 F CA -0.783 57.201 58.000 -0.027 0.000 1.056 573 F CB 0.861 39.852 39.000 -0.015 0.000 1.289 573 F HN 0.146 nan 8.300 nan 0.000 0.515 574 L N 2.887 124.197 121.223 0.145 0.000 2.416 574 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 574 L C -0.775 176.071 176.870 -0.041 0.000 1.161 574 L CA -0.505 54.324 54.840 -0.018 0.000 0.845 574 L CB 0.479 42.495 42.059 -0.072 0.000 1.119 574 L HN 0.489 nan 8.230 nan 0.000 0.464 575 V N 0.852 120.679 119.914 -0.146 0.000 2.876 575 V HA 0.520 4.640 4.120 -0.000 0.000 0.312 575 V C -1.206 174.718 176.094 -0.283 0.000 1.085 575 V CA -0.930 61.304 62.300 -0.110 0.000 0.945 575 V CB 1.469 33.262 31.823 -0.051 0.000 1.017 575 V HN 0.846 nan 8.190 nan 0.000 0.428 576 W N 2.594 123.833 121.300 -0.101 0.000 2.365 576 W HA 0.783 5.442 4.660 -0.000 0.000 0.316 576 W C 0.407 176.689 176.519 -0.395 0.000 1.164 576 W CA -0.274 56.928 57.345 -0.238 0.000 1.204 576 W CB 1.543 30.932 29.460 -0.119 0.000 1.213 576 W HN 0.460 nan 8.180 nan 0.000 0.539 577 R N 2.540 122.655 120.500 -0.641 0.000 2.778 577 R HA 0.561 4.901 4.340 -0.000 0.000 0.277 577 R C -1.518 174.115 176.300 -1.112 0.000 0.977 577 R CA -1.491 54.081 56.100 -0.879 0.000 0.950 577 R CB 1.570 30.979 30.300 -1.484 0.000 1.165 577 R HN 0.467 nan 8.270 nan 0.000 0.474 578 Y N 0.216 120.327 120.300 -0.316 0.000 2.524 578 Y HA 0.484 5.034 4.550 -0.000 0.000 0.347 578 Y C -0.520 175.464 175.900 0.140 0.000 1.005 578 Y CA -1.132 56.975 58.100 0.011 0.000 1.025 578 Y CB 1.757 40.316 38.460 0.165 0.000 1.275 578 Y HN 0.354 nan 8.280 nan 0.000 0.460 579 L N 3.870 125.329 121.223 0.393 0.000 2.319 579 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 579 L C -1.857 175.046 176.870 0.055 0.000 1.005 579 L CA -0.532 54.462 54.840 0.256 0.000 0.828 579 L CB 0.719 42.962 42.059 0.306 0.000 1.227 579 L HN 0.498 nan 8.230 nan 0.000 0.415 580 L N 5.295 126.375 121.223 -0.237 0.000 2.334 580 L HA 0.622 4.962 4.340 -0.000 0.000 0.276 580 L C -0.242 176.529 176.870 -0.166 0.000 1.014 580 L CA -0.542 54.095 54.840 -0.339 0.000 0.815 580 L CB 1.773 43.278 42.059 -0.924 0.000 1.268 580 L HN 0.746 nan 8.230 nan 0.000 0.428 581 R N 2.054 122.575 120.500 0.035 0.000 2.628 581 R HA 0.415 4.755 4.340 -0.000 0.000 0.288 581 R C -0.576 175.803 176.300 0.133 0.000 0.980 581 R CA -0.811 55.319 56.100 0.050 0.000 0.891 581 R CB 2.289 32.325 30.300 -0.440 0.000 1.188 581 R HN 0.640 nan 8.270 nan 0.000 0.450 582 R N 1.794 122.254 120.500 -0.067 0.000 2.590 582 R HA 0.009 4.349 4.340 -0.000 0.000 0.274 582 R C -1.000 175.285 176.300 -0.025 0.000 1.061 582 R CA 0.400 56.200 56.100 -0.501 0.000 1.081 582 R CB 0.543 30.490 30.300 -0.588 0.000 0.984 582 R HN 0.516 nan 8.270 nan 0.000 0.448 583 D N 2.702 123.076 120.400 -0.044 0.000 2.586 583 D HA 0.181 4.821 4.640 -0.000 0.000 0.254 583 D C -1.891 174.396 176.300 -0.021 0.000 1.248 583 D CA -0.308 53.721 54.000 0.048 0.000 0.843 583 D CB 0.408 41.253 40.800 0.076 0.000 1.332 583 D HN 0.443 nan 8.370 nan 0.000 0.523 584 D N 1.258 121.630 120.400 -0.046 0.000 2.859 584 D HA 0.184 4.824 4.640 -0.000 0.000 0.223 584 D C 0.002 176.279 176.300 -0.039 0.000 1.218 584 D CA -0.326 53.649 54.000 -0.042 0.000 0.850 584 D CB 2.036 42.789 40.800 -0.078 0.000 1.656 584 D HN 0.026 nan 8.370 nan 0.000 0.484 585 D N 1.226 121.612 120.400 -0.024 0.000 2.347 585 D HA 0.000 4.640 4.640 -0.000 0.000 0.213 585 D C -0.118 176.161 176.300 -0.034 0.000 0.985 585 D CA 0.597 54.582 54.000 -0.024 0.000 0.879 585 D CB 0.664 41.456 40.800 -0.014 0.000 0.919 585 D HN 0.442 nan 8.370 nan 0.000 0.526 586 E N 1.729 121.903 120.200 -0.043 0.000 2.289 586 E HA 0.228 4.578 4.350 -0.000 0.000 0.278 586 E C -2.348 174.185 176.600 -0.113 0.000 1.032 586 E CA -1.843 54.520 56.400 -0.062 0.000 0.854 586 E CB 0.964 30.636 29.700 -0.047 0.000 1.046 586 E HN -0.025 nan 8.360 nan 0.000 0.409 587 P HA 0.001 nan 4.420 nan 0.000 0.269 587 P C -0.022 177.079 177.300 -0.332 0.000 1.209 587 P CA -0.122 62.870 63.100 -0.180 0.000 0.776 587 P CB 0.549 32.165 31.700 -0.141 0.000 0.876 588 G N 2.988 111.482 108.800 -0.511 0.000 2.491 588 G HA2 0.090 4.050 3.960 -0.000 0.000 0.238 588 G HA3 0.090 4.050 3.960 -0.000 0.000 0.238 588 G C -1.704 172.557 174.900 -1.065 0.000 1.277 588 G CA -0.861 43.578 45.100 -1.102 0.000 0.851 588 G HN 0.365 nan 8.290 nan 0.000 0.573 589 P HA -0.057 nan 4.420 nan 0.000 0.231 589 P C 0.777 177.944 177.300 -0.222 0.000 1.158 589 P CA 1.001 63.853 63.100 -0.413 0.000 0.763 589 P CB 0.054 31.639 31.700 -0.191 0.000 0.805 590 W N -1.225 120.119 121.300 0.073 0.000 3.220 590 W HA 0.281 4.940 4.660 -0.000 0.000 0.328 590 W C 0.307 176.869 176.519 0.071 0.000 1.205 590 W CA -0.107 57.289 57.345 0.086 0.000 1.773 590 W CB -1.674 27.891 29.460 0.175 0.000 1.086 590 W HN -0.235 nan 8.180 nan 0.000 0.622 591 T N -2.453 112.018 114.554 -0.137 0.000 2.847 591 T HA 0.537 4.887 4.350 -0.000 0.000 0.279 591 T C 1.423 176.121 174.700 -0.003 0.000 0.984 591 T CA 0.275 62.372 62.100 -0.004 0.000 0.988 591 T CB 1.484 70.305 68.868 -0.079 0.000 1.040 591 T HN 0.144 nan 8.240 nan 0.000 0.528 592 K N 0.567 120.980 120.400 0.021 0.000 2.025 592 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 592 K C 2.108 178.700 176.600 -0.014 0.000 1.049 592 K CA 2.107 58.402 56.287 0.013 0.000 0.933 592 K CB -1.509 31.004 32.500 0.021 0.000 0.714 592 K HN 0.899 nan 8.250 nan 0.000 0.438 593 E N -0.367 119.819 120.200 -0.024 0.000 2.058 593 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 593 E C 2.465 179.027 176.600 -0.062 0.000 0.997 593 E CA 0.905 57.283 56.400 -0.037 0.000 0.801 593 E CB -0.329 29.348 29.700 -0.038 0.000 0.746 593 E HN 0.617 nan 8.360 nan 0.000 0.450 594 G N 1.667 110.406 108.800 -0.101 0.000 2.446 594 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 594 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 594 G C 1.422 176.264 174.900 -0.098 0.000 1.168 594 G CA 0.924 45.940 45.100 -0.140 0.000 0.771 594 G HN 0.137 nan 8.290 nan 0.000 0.551 595 K N 0.296 120.656 120.400 -0.067 0.000 2.097 595 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 595 K C 2.148 178.729 176.600 -0.032 0.000 1.049 595 K CA 1.331 57.595 56.287 -0.038 0.000 0.933 595 K CB -0.111 32.383 32.500 -0.011 0.000 0.717 595 K HN 0.157 nan 8.250 nan 0.000 0.442 596 D N 0.538 120.920 120.400 -0.029 0.000 2.097 596 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 596 D C 1.974 178.258 176.300 -0.028 0.000 0.989 596 D CA 1.051 55.038 54.000 -0.023 0.000 0.827 596 D CB -0.114 40.675 40.800 -0.018 0.000 0.966 596 D HN 0.122 nan 8.370 nan 0.000 0.456 597 R N 0.238 120.716 120.500 -0.037 0.000 2.091 597 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 597 R C 2.567 178.844 176.300 -0.039 0.000 1.136 597 R CA 0.761 56.838 56.100 -0.037 0.000 0.959 597 R CB -0.424 29.848 30.300 -0.047 0.000 0.856 597 R HN 0.261 nan 8.270 nan 0.000 0.437 598 I N 0.835 121.377 120.570 -0.047 0.000 2.226 598 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 598 I C 2.678 178.773 176.117 -0.038 0.000 1.100 598 I CA 1.331 62.602 61.300 -0.049 0.000 1.374 598 I CB -0.249 37.718 38.000 -0.056 0.000 1.057 598 I HN 0.187 nan 8.210 nan 0.000 0.413 599 K N 1.499 121.881 120.400 -0.030 0.000 2.001 599 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 599 K C 2.100 178.689 176.600 -0.019 0.000 1.048 599 K CA 1.470 57.744 56.287 -0.022 0.000 0.932 599 K CB 0.020 32.510 32.500 -0.016 0.000 0.715 599 K HN 0.182 nan 8.250 nan 0.000 0.437 600 K N 0.487 120.875 120.400 -0.019 0.000 2.147 600 K HA -0.098 4.221 4.320 -0.000 0.000 0.205 600 K C 1.913 178.503 176.600 -0.016 0.000 1.049 600 K CA 1.050 57.328 56.287 -0.016 0.000 0.936 600 K CB -0.033 32.458 32.500 -0.015 0.000 0.722 600 K HN 0.219 nan 8.250 nan 0.000 0.446 601 L N -0.111 121.099 121.223 -0.022 0.000 2.554 601 L HA 0.066 4.406 4.340 -0.000 0.000 0.226 601 L C 1.008 177.863 176.870 -0.025 0.000 1.137 601 L CA 0.264 55.090 54.840 -0.023 0.000 0.863 601 L CB -0.190 41.853 42.059 -0.027 0.000 0.985 601 L HN 0.415 nan 8.230 nan 0.000 0.451 602 G N 1.017 109.803 108.800 -0.025 0.000 2.198 602 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.260 602 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.260 602 G C 0.231 175.110 174.900 -0.034 0.000 1.025 602 G CA -0.121 44.965 45.100 -0.023 0.000 0.769 602 G HN 0.266 nan 8.290 nan 0.000 0.507 603 L N 1.318 122.511 121.223 -0.050 0.000 2.410 603 L HA 0.513 4.853 4.340 -0.000 0.000 0.273 603 L C 1.144 177.969 176.870 -0.075 0.000 1.144 603 L CA 0.571 55.364 54.840 -0.079 0.000 0.863 603 L CB 0.588 42.587 42.059 -0.102 0.000 1.140 603 L HN 0.457 nan 8.230 nan 0.000 0.463 604 T N 0.317 114.822 114.554 -0.081 0.000 2.865 604 T HA 0.486 4.836 4.350 -0.000 0.000 0.294 604 T C -0.337 174.304 174.700 -0.098 0.000 1.119 604 T CA -1.076 60.989 62.100 -0.058 0.000 1.007 604 T CB 1.562 70.426 68.868 -0.006 0.000 1.225 604 T HN 0.376 nan 8.240 nan 0.000 0.515 605 M N 2.204 121.757 119.600 -0.078 0.000 2.327 605 M HA 0.170 4.650 4.480 -0.000 0.000 0.353 605 M C -0.177 176.029 176.300 -0.157 0.000 1.539 605 M CA 0.565 55.764 55.300 -0.168 0.000 1.039 605 M CB -0.391 32.118 32.600 -0.152 0.000 1.967 605 M HN 0.604 nan 8.290 nan 0.000 0.459 606 Q N 3.969 123.623 119.800 -0.243 0.000 2.243 606 Q HA 0.404 4.743 4.340 -0.000 0.000 0.252 606 Q C -1.517 174.373 176.000 -0.184 0.000 0.909 606 Q CA -0.341 55.402 55.803 -0.101 0.000 0.922 606 Q CB 1.254 29.947 28.738 -0.075 0.000 1.215 606 Q HN 0.666 nan 8.270 nan 0.000 0.427 607 Y N 0.727 121.068 120.300 0.068 0.000 2.549 607 Y HA 0.390 4.941 4.550 0.000 0.000 0.339 607 Y C -2.022 173.961 175.900 0.138 0.000 1.053 607 Y CA -2.626 55.522 58.100 0.081 0.000 1.105 607 Y CB 0.955 39.486 38.460 0.118 0.000 1.258 607 Y HN 0.517 nan 8.280 nan 0.000 0.478 608 P HA 0.123 nan 4.420 nan 0.000 0.266 608 P C -0.582 176.866 177.300 0.248 0.000 1.195 608 P CA 0.032 63.276 63.100 0.239 0.000 0.768 608 P CB 0.299 32.116 31.700 0.196 0.000 0.838 609 E N 1.771 122.076 120.200 0.175 0.000 2.491 609 E HA 0.354 4.704 4.350 -0.000 0.000 0.250 609 E C 1.342 178.028 176.600 0.143 0.000 1.061 609 E CA 0.329 56.815 56.400 0.144 0.000 0.942 609 E CB -1.128 nan 29.700 nan 0.000 0.957 609 E HN 0.849 nan 8.360 nan 0.000 0.480 610 G N 1.020 109.910 108.800 0.148 0.000 2.436 610 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.204 610 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.204 610 G C 1.253 176.241 174.900 0.146 0.000 1.026 610 G CA 0.731 45.903 45.100 0.119 0.000 0.658 610 G HN 0.919 nan 8.290 nan 0.000 0.499 611 Y N 1.590 121.942 120.300 0.086 0.000 2.241 611 Y HA 0.112 4.662 4.550 0.000 0.000 0.286 611 Y C 3.112 179.022 175.900 0.017 0.000 1.166 611 Y CA 3.395 61.550 58.100 0.091 0.000 1.203 611 Y CB -0.140 38.453 38.460 0.221 0.000 0.977 611 Y HN 0.761 nan 8.280 nan 0.000 0.529 612 L N -0.959 120.373 121.223 0.181 0.000 2.612 612 L HA 0.358 4.698 4.340 -0.000 0.000 0.230 612 L C 1.663 178.536 176.870 0.006 0.000 1.140 612 L CA 1.463 56.328 54.840 0.041 0.000 0.896 612 L CB -1.866 nan 42.059 nan 0.000 1.065 612 L HN 0.472 nan 8.230 nan 0.000 0.447 613 E N -0.507 119.700 120.200 0.012 0.000 2.175 613 E HA 0.520 4.870 4.350 -0.000 0.000 0.195 613 E C 1.873 178.451 176.600 -0.036 0.000 0.934 613 E CA 0.759 57.157 56.400 -0.003 0.000 0.870 613 E CB -0.209 nan 29.700 nan 0.000 0.838 613 E HN 1.214 nan 8.360 nan 0.000 0.474 614 A N -0.003 122.782 122.820 -0.058 0.000 3.105 614 A HA 0.690 5.010 4.320 -0.000 0.000 0.272 614 A C 0.780 178.271 177.584 -0.154 0.000 1.466 614 A CA 0.894 52.877 52.037 -0.090 0.000 1.101 614 A CB -1.678 17.271 19.000 -0.085 0.000 1.065 614 A HN 2.064 nan 8.150 nan 0.000 0.643 615 L N 0.000 121.140 121.223 -0.138 0.000 2.949 615 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 615 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 615 L CB 0.000 nan 42.059 nan 0.000 0.961 615 L HN 0.000 nan 8.230 nan 0.000 0.502