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 2zkg_1_A DATA FIRST_RESID 413 DATA SEQUENCE TECTIVPANH FGPIPGVPVG TMWRFRVQVS ESGVHRPHVA GIHGRSNDGA DATA SEQUENCE YSLVLAGGYE DDVDNGNYFT YTGSGGXXXX XXXXXXXQSS DQKLTNNNRA DATA SEQUENCE LALNCHSPIN EKGAEAEDWR QGKPVRVVRN MKGGKHSKYA PAEGNRYDGI DATA SEQUENCE YKVVKYWPER GKSGFLVWRY LLRRDDTEPE PWTREGKDRT RQLGLTMQYP DATA SEQUENCE E 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 413 T HA 0.000 nan 4.350 nan 0.000 0.228 413 T C 0.000 174.691 174.700 -0.015 0.000 1.109 413 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 413 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 414 E N 1.468 121.652 120.200 -0.026 0.000 2.415 414 E HA 0.270 4.606 4.350 -0.024 0.000 0.262 414 E C 0.384 176.955 176.600 -0.047 0.000 1.038 414 E CA -0.087 56.290 56.400 -0.040 0.000 0.921 414 E CB 0.528 30.198 29.700 -0.051 0.000 0.950 414 E HN 0.702 nan 8.360 nan 0.000 0.438 415 C N 4.039 123.301 119.300 -0.063 0.000 2.633 415 C HA 0.173 4.618 4.460 -0.024 0.000 0.415 415 C C 1.560 176.510 174.990 -0.067 0.000 1.393 415 C CA 0.662 59.639 59.018 -0.067 0.000 1.700 415 C CB -1.178 26.511 27.740 -0.086 0.000 2.541 415 C HN 0.828 nan 8.230 nan 0.000 0.603 416 T N 2.663 117.183 114.554 -0.058 0.000 3.003 416 T HA 0.058 4.393 4.350 -0.024 0.000 0.261 416 T C 1.334 175.997 174.700 -0.063 0.000 1.003 416 T CA 0.635 62.702 62.100 -0.055 0.000 0.917 416 T CB -0.308 68.536 68.868 -0.040 0.000 1.084 416 T HN 0.821 nan 8.240 nan 0.000 0.522 417 I N 1.128 121.655 120.570 -0.071 0.000 2.493 417 I HA 0.203 4.358 4.170 -0.024 0.000 0.254 417 I C 0.541 176.590 176.117 -0.113 0.000 1.160 417 I CA -0.018 61.235 61.300 -0.077 0.000 1.445 417 I CB -0.463 37.495 38.000 -0.071 0.000 1.086 417 I HN 0.203 nan 8.210 nan 0.000 0.433 418 V N -2.456 117.366 119.914 -0.153 0.000 3.040 418 V HA 0.692 4.798 4.120 -0.024 0.000 0.312 418 V C -2.796 173.219 176.094 -0.132 0.000 1.115 418 V CA -2.044 60.139 62.300 -0.196 0.000 0.998 418 V CB 1.313 32.849 31.823 -0.479 0.000 1.042 418 V HN -0.090 nan 8.190 nan 0.000 0.433 419 P HA 0.296 nan 4.420 nan 0.000 0.272 419 P C 0.778 178.007 177.300 -0.120 0.000 1.240 419 P CA 0.294 63.345 63.100 -0.081 0.000 0.791 419 P CB 1.229 32.895 31.700 -0.057 0.000 0.978 420 A N 2.339 125.080 122.820 -0.132 0.000 1.978 420 A HA -0.205 4.101 4.320 -0.024 0.000 0.220 420 A C 1.403 178.714 177.584 -0.455 0.000 1.170 420 A CA 1.828 53.771 52.037 -0.157 0.000 0.636 420 A CB -1.293 17.660 19.000 -0.078 0.000 0.810 420 A HN 0.734 nan 8.150 nan 0.000 0.448 421 N N -0.441 117.952 118.700 -0.511 0.000 2.322 421 N HA 0.008 4.734 4.740 -0.024 0.000 0.216 421 N C 0.036 175.092 175.510 -0.757 0.000 1.144 421 N CA -0.177 52.303 53.050 -0.950 0.000 0.830 421 N CB -1.103 37.154 38.487 -0.384 0.000 1.034 421 N HN 0.601 nan 8.380 nan 0.000 0.484 422 H N 0.344 119.068 119.070 -0.576 0.000 2.848 422 H HA 0.224 4.764 4.556 -0.027 0.000 0.317 422 H C -0.881 174.288 175.328 -0.265 0.000 1.046 422 H CA -0.108 55.777 56.048 -0.272 0.000 1.470 422 H CB 0.064 29.732 29.762 -0.155 0.000 1.483 422 H HN -0.032 nan 8.280 nan 0.000 0.548 423 F N 4.234 123.933 119.950 -0.417 0.000 2.385 423 F HA 0.476 4.978 4.527 -0.041 0.000 0.336 423 F C 1.264 176.739 175.800 -0.542 0.000 1.100 423 F CA 1.011 58.860 58.000 -0.250 0.000 1.116 423 F CB 1.463 40.413 39.000 -0.083 0.000 1.166 423 F HN 0.987 nan 8.300 nan 0.000 0.511 424 G N 3.055 111.864 108.800 0.016 0.000 2.549 424 G HA2 -0.069 3.876 3.960 -0.024 0.000 0.404 424 G HA3 -0.069 3.876 3.960 -0.024 0.000 0.404 424 G C -3.203 171.830 174.900 0.221 0.000 1.292 424 G CA -1.531 43.622 45.100 0.088 0.000 0.935 424 G HN 0.447 nan 8.290 nan 0.000 0.512 425 P HA 0.381 nan 4.420 nan 0.000 0.269 425 P C 0.233 177.692 177.300 0.264 0.000 1.209 425 P CA -0.328 62.928 63.100 0.259 0.000 0.776 425 P CB 0.375 32.216 31.700 0.236 0.000 0.876 426 I N 3.810 124.433 120.570 0.089 0.000 2.371 426 I HA 0.186 4.341 4.170 -0.024 0.000 0.290 426 I C -2.002 174.115 176.117 0.000 0.000 1.028 426 I CA -3.089 58.206 61.300 -0.009 0.000 1.345 426 I CB -0.055 37.906 38.000 -0.065 0.000 1.407 426 I HN 0.152 nan 8.210 nan 0.000 0.501 427 P HA 0.119 nan 4.420 nan 0.000 0.261 427 P C 0.871 178.172 177.300 0.003 0.000 1.183 427 P CA 0.733 63.829 63.100 -0.006 0.000 0.761 427 P CB 0.436 32.114 31.700 -0.036 0.000 0.785 428 G N 1.752 110.567 108.800 0.024 0.000 2.176 428 G HA2 -0.202 3.743 3.960 -0.024 0.000 0.253 428 G HA3 -0.202 3.743 3.960 -0.024 0.000 0.253 428 G C -0.017 174.909 174.900 0.042 0.000 0.979 428 G CA -0.137 44.980 45.100 0.028 0.000 0.641 428 G HN 0.518 nan 8.290 nan 0.000 0.530 429 V N 3.285 123.231 119.914 0.053 0.000 2.266 429 V HA 0.440 4.546 4.120 -0.024 0.000 0.271 429 V C -1.370 174.797 176.094 0.123 0.000 1.032 429 V CA -1.266 61.078 62.300 0.074 0.000 0.806 429 V CB 1.425 33.291 31.823 0.073 0.000 1.052 429 V HN 0.282 nan 8.190 nan 0.000 0.449 430 P HA 0.240 nan 4.420 nan 0.000 0.274 430 P C 0.010 177.465 177.300 0.258 0.000 1.237 430 P CA -0.184 63.011 63.100 0.159 0.000 0.793 430 P CB 1.280 33.020 31.700 0.067 0.000 0.977 431 V N 1.357 121.394 119.914 0.206 0.000 2.644 431 V HA 0.194 4.299 4.120 -0.024 0.000 0.305 431 V C 1.777 177.872 176.094 0.001 0.000 1.053 431 V CA 2.199 64.517 62.300 0.030 0.000 1.186 431 V CB -0.553 31.207 31.823 -0.106 0.000 0.895 431 V HN 1.125 nan 8.190 nan 0.000 0.490 432 G N 3.438 112.228 108.800 -0.016 0.000 2.201 432 G HA2 -0.208 3.737 3.960 -0.024 0.000 0.212 432 G HA3 -0.208 3.737 3.960 -0.024 0.000 0.212 432 G C 0.295 175.137 174.900 -0.096 0.000 0.994 432 G CA -0.024 45.048 45.100 -0.046 0.000 0.644 432 G HN 0.759 nan 8.290 nan 0.000 0.508 433 T N 1.894 116.372 114.554 -0.127 0.000 2.928 433 T HA 0.523 4.859 4.350 -0.024 0.000 0.305 433 T C 0.469 174.757 174.700 -0.687 0.000 1.035 433 T CA 0.713 62.558 62.100 -0.425 0.000 1.145 433 T CB 0.750 69.314 68.868 -0.506 0.000 0.963 433 T HN 0.314 nan 8.240 nan 0.000 0.545 434 M N 3.148 122.303 119.600 -0.741 0.000 2.395 434 M HA 0.467 4.932 4.480 -0.024 0.000 0.307 434 M C -1.109 174.824 176.300 -0.611 0.000 1.091 434 M CA -0.565 54.428 55.300 -0.513 0.000 0.919 434 M CB 2.250 34.704 32.600 -0.243 0.000 1.662 434 M HN 0.526 nan 8.290 nan 0.000 0.440 435 W N 1.118 122.363 121.300 -0.093 0.000 2.883 435 W HA 0.398 5.034 4.660 -0.039 0.000 0.335 435 W C 0.448 176.802 176.519 -0.276 0.000 1.083 435 W CA -0.837 56.412 57.345 -0.160 0.000 1.233 435 W CB 1.453 30.864 29.460 -0.082 0.000 1.412 435 W HN 0.691 nan 8.180 nan 0.000 0.490 436 R N 1.526 121.850 120.500 -0.293 0.000 2.081 436 R HA -0.038 4.287 4.340 -0.024 0.000 0.235 436 R C -0.016 175.929 176.300 -0.592 0.000 1.131 436 R CA 1.567 57.277 56.100 -0.651 0.000 0.960 436 R CB -0.325 29.237 30.300 -1.230 0.000 0.856 436 R HN 0.248 nan 8.270 nan 0.000 0.436 437 F N -0.479 119.461 119.950 -0.016 0.000 2.546 437 F HA 0.463 4.975 4.527 -0.026 0.000 0.320 437 F C 1.203 176.961 175.800 -0.070 0.000 1.076 437 F CA -1.151 56.836 58.000 -0.020 0.000 0.928 437 F CB 1.372 40.367 39.000 -0.008 0.000 1.189 437 F HN -0.296 nan 8.300 nan 0.000 0.465 438 R N 0.640 121.199 120.500 0.098 0.000 2.127 438 R HA -0.111 4.214 4.340 -0.024 0.000 0.238 438 R C 2.095 178.227 176.300 -0.280 0.000 1.134 438 R CA 1.066 57.114 56.100 -0.087 0.000 0.975 438 R CB -0.686 29.584 30.300 -0.050 0.000 0.865 438 R HN 0.593 nan 8.270 nan 0.000 0.447 439 V N 0.939 120.721 119.914 -0.220 0.000 2.407 439 V HA -0.270 3.836 4.120 -0.024 0.000 0.248 439 V C 1.869 177.801 176.094 -0.270 0.000 1.055 439 V CA 1.831 63.912 62.300 -0.366 0.000 1.049 439 V CB -0.093 31.699 31.823 -0.051 0.000 0.662 439 V HN 0.214 nan 8.190 nan 0.000 0.455 440 Q N -0.369 119.338 119.800 -0.155 0.000 2.119 440 Q HA -0.098 4.227 4.340 -0.024 0.000 0.201 440 Q C 2.122 177.751 176.000 -0.618 0.000 0.972 440 Q CA 2.103 57.790 55.803 -0.194 0.000 0.847 440 Q CB -0.485 28.290 28.738 0.061 0.000 0.903 440 Q HN 0.620 nan 8.270 nan 0.000 0.433 441 V N -0.171 119.259 119.914 -0.806 0.000 2.332 441 V HA -0.294 3.811 4.120 -0.024 0.000 0.248 441 V C 2.078 177.766 176.094 -0.678 0.000 1.055 441 V CA 2.048 63.662 62.300 -1.143 0.000 1.038 441 V CB -0.794 30.601 31.823 -0.713 0.000 0.651 441 V HN 0.294 nan 8.190 nan 0.000 0.450 442 S N -0.472 114.935 115.700 -0.487 0.000 2.356 442 S HA -0.200 4.255 4.470 -0.024 0.000 0.223 442 S C 1.930 176.377 174.600 -0.255 0.000 1.032 442 S CA 1.534 59.516 58.200 -0.363 0.000 1.005 442 S CB -0.317 62.593 63.200 -0.484 0.000 0.867 442 S HN 0.698 nan 8.310 nan 0.000 0.449 443 E N 1.255 121.319 120.200 -0.226 0.000 2.204 443 E HA -0.108 4.227 4.350 -0.024 0.000 0.195 443 E C 2.220 178.750 176.600 -0.115 0.000 0.990 443 E CA 1.246 57.572 56.400 -0.123 0.000 0.821 443 E CB -0.190 29.469 29.700 -0.068 0.000 0.750 443 E HN 0.616 nan 8.360 nan 0.000 0.477 444 S N -0.634 114.956 115.700 -0.183 0.000 2.481 444 S HA 0.030 4.486 4.470 -0.024 0.000 0.231 444 S C 1.773 176.312 174.600 -0.102 0.000 0.996 444 S CA 0.750 58.894 58.200 -0.093 0.000 0.942 444 S CB 0.175 63.327 63.200 -0.080 0.000 0.768 444 S HN 0.389 nan 8.310 nan 0.000 0.520 445 G N 0.057 108.766 108.800 -0.152 0.000 2.199 445 G HA2 -0.305 3.640 3.960 -0.024 0.000 0.254 445 G HA3 -0.305 3.640 3.960 -0.024 0.000 0.254 445 G C 0.796 175.633 174.900 -0.106 0.000 0.982 445 G CA 0.305 45.331 45.100 -0.123 0.000 0.632 445 G HN 0.618 nan 8.290 nan 0.000 0.529 446 V N -0.222 119.598 119.914 -0.157 0.000 2.307 446 V HA 0.089 4.194 4.120 -0.024 0.000 0.245 446 V C 1.128 177.227 176.094 0.008 0.000 1.045 446 V CA 2.381 64.604 62.300 -0.128 0.000 1.024 446 V CB -0.134 31.563 31.823 -0.210 0.000 0.651 446 V HN 0.691 nan 8.190 nan 0.000 0.449 447 H N -0.952 118.012 119.070 -0.178 0.000 3.108 447 H HA 0.416 4.972 4.556 -0.001 0.000 0.301 447 H C 0.999 176.233 175.328 -0.155 0.000 1.139 447 H CA -0.498 55.493 56.048 -0.095 0.000 1.552 447 H CB 0.614 30.329 29.762 -0.079 0.000 1.663 447 H HN -0.028 nan 8.280 nan 0.000 0.517 448 R N 2.789 123.027 120.500 -0.436 0.000 2.075 448 R HA 0.015 4.341 4.340 -0.024 0.000 0.232 448 R C -1.491 174.574 176.300 -0.392 0.000 1.126 448 R CA 0.232 56.084 56.100 -0.414 0.000 0.963 448 R CB -1.061 28.959 30.300 -0.467 0.000 0.858 448 R HN 0.436 nan 8.270 nan 0.000 0.435 449 P HA -0.028 nan 4.420 nan 0.000 0.267 449 P C -0.303 176.968 177.300 -0.050 0.000 1.205 449 P CA 0.614 63.560 63.100 -0.256 0.000 0.765 449 P CB 0.594 32.139 31.700 -0.258 0.000 0.828 450 H N 1.410 120.420 119.070 -0.100 0.000 2.428 450 H HA -0.040 4.503 4.556 -0.022 0.000 0.296 450 H C 1.460 176.795 175.328 0.011 0.000 1.062 450 H CA 1.507 57.531 56.048 -0.041 0.000 1.350 450 H CB -0.014 29.720 29.762 -0.048 0.000 1.403 450 H HN 0.124 nan 8.280 nan 0.000 0.533 451 V N -0.767 119.230 119.914 0.138 0.000 2.996 451 V HA 0.318 4.424 4.120 -0.024 0.000 0.235 451 V C 1.108 177.268 176.094 0.110 0.000 1.205 451 V CA 0.434 62.796 62.300 0.102 0.000 1.225 451 V CB -0.333 31.533 31.823 0.073 0.000 0.995 451 V HN 0.378 nan 8.190 nan 0.000 0.484 452 A N 0.775 123.660 122.820 0.108 0.000 2.520 452 A HA 0.425 4.731 4.320 -0.024 0.000 0.235 452 A C 1.474 179.210 177.584 0.253 0.000 1.065 452 A CA 0.641 52.760 52.037 0.136 0.000 0.764 452 A CB 0.094 19.155 19.000 0.103 0.000 1.002 452 A HN 0.520 nan 8.150 nan 0.000 0.502 453 G N 0.286 109.216 108.800 0.217 0.000 3.042 453 G HA2 0.386 4.331 3.960 -0.024 0.000 0.212 453 G HA3 0.386 4.331 3.960 -0.024 0.000 0.212 453 G C 0.237 175.287 174.900 0.250 0.000 1.166 453 G CA 0.527 45.746 45.100 0.198 0.000 0.767 453 G HN 0.722 nan 8.290 nan 0.000 0.546 454 I N -1.386 119.387 120.570 0.339 0.000 2.802 454 I HA 0.452 4.607 4.170 -0.024 0.000 0.298 454 I C -1.623 174.688 176.117 0.322 0.000 1.176 454 I CA -1.245 60.252 61.300 0.328 0.000 1.025 454 I CB 2.718 40.830 38.000 0.187 0.000 1.243 454 I HN 0.062 nan 8.210 nan 0.000 0.424 455 H N 5.813 124.974 119.070 0.152 0.000 2.589 455 H HA 0.717 5.253 4.556 -0.034 0.000 0.335 455 H C -0.963 174.374 175.328 0.015 0.000 1.019 455 H CA -0.531 55.548 56.048 0.052 0.000 1.213 455 H CB 1.617 31.368 29.762 -0.017 0.000 1.472 455 H HN 0.830 nan 8.280 nan 0.000 0.508 456 G N 3.750 112.518 108.800 -0.053 0.000 2.649 456 G HA2 0.388 4.334 3.960 -0.024 0.000 0.290 456 G HA3 0.388 4.334 3.960 -0.024 0.000 0.290 456 G C -1.640 173.176 174.900 -0.140 0.000 1.426 456 G CA -0.957 43.907 45.100 -0.393 0.000 0.794 456 G HN 0.584 nan 8.290 nan 0.000 0.483 457 R N 0.014 120.390 120.500 -0.206 0.000 2.561 457 R HA 0.401 4.727 4.340 -0.024 0.000 0.297 457 R C 1.216 177.477 176.300 -0.066 0.000 0.969 457 R CA -0.186 55.892 56.100 -0.037 0.000 0.879 457 R CB 1.979 32.319 30.300 0.068 0.000 1.178 457 R HN 0.651 nan 8.270 nan 0.000 0.445 458 S N 1.226 116.903 115.700 -0.039 0.000 2.469 458 S HA -0.153 4.302 4.470 -0.024 0.000 0.238 458 S C 1.015 175.590 174.600 -0.041 0.000 0.998 458 S CA 1.175 59.344 58.200 -0.052 0.000 0.957 458 S CB -0.164 63.013 63.200 -0.038 0.000 0.764 458 S HN 0.761 nan 8.310 nan 0.000 0.514 459 N N 0.054 118.746 118.700 -0.014 0.000 2.238 459 N HA 0.184 4.910 4.740 -0.024 0.000 0.222 459 N C 0.179 175.704 175.510 0.025 0.000 1.133 459 N CA 0.285 53.336 53.050 0.001 0.000 0.854 459 N CB 0.456 38.950 38.487 0.012 0.000 1.041 459 N HN 0.416 nan 8.380 nan 0.000 0.510 460 D N -0.570 119.849 120.400 0.033 0.000 3.081 460 D HA 0.346 4.971 4.640 -0.024 0.000 0.243 460 D C 0.280 176.665 176.300 0.143 0.000 1.388 460 D CA 1.383 55.454 54.000 0.118 0.000 1.245 460 D CB 0.910 41.825 40.800 0.191 0.000 1.319 460 D HN 0.268 nan 8.370 nan 0.000 0.377 461 G N -0.457 108.354 108.800 0.018 0.000 2.337 461 G HA2 0.498 4.443 3.960 -0.024 0.000 0.298 461 G HA3 0.498 4.443 3.960 -0.024 0.000 0.298 461 G C -1.555 173.077 174.900 -0.448 0.000 1.335 461 G CA -0.125 44.969 45.100 -0.010 0.000 0.875 461 G HN 0.458 nan 8.290 nan 0.000 0.579 462 A N -0.719 121.910 122.820 -0.318 0.000 2.290 462 A HA 0.743 5.048 4.320 -0.024 0.000 0.310 462 A C 0.159 177.487 177.584 -0.426 0.000 1.202 462 A CA -0.400 51.361 52.037 -0.459 0.000 0.837 462 A CB 0.510 19.372 19.000 -0.230 0.000 1.139 462 A HN 0.899 nan 8.150 nan 0.000 0.509 463 Y N 1.611 121.787 120.300 -0.206 0.000 2.479 463 Y HA 0.214 4.747 4.550 -0.029 0.000 0.283 463 Y C 1.219 177.124 175.900 0.008 0.000 1.109 463 Y CA 0.634 58.586 58.100 -0.246 0.000 1.239 463 Y CB 0.129 38.297 38.460 -0.488 0.000 1.108 463 Y HN 0.756 nan 8.280 nan 0.000 0.548 464 S N 0.008 115.824 115.700 0.194 0.000 2.567 464 S HA 0.707 5.163 4.470 -0.024 0.000 0.270 464 S C -1.450 173.305 174.600 0.257 0.000 1.152 464 S CA -0.985 57.383 58.200 0.280 0.000 0.835 464 S CB 1.777 65.235 63.200 0.428 0.000 1.115 464 S HN 0.212 nan 8.310 nan 0.000 0.459 465 L N -1.384 119.898 121.223 0.098 0.000 2.469 465 L HA 0.999 5.325 4.340 -0.024 0.000 0.256 465 L C -1.591 175.099 176.870 -0.300 0.000 1.006 465 L CA -0.976 53.804 54.840 -0.100 0.000 0.832 465 L CB 1.437 43.389 42.059 -0.178 0.000 1.421 465 L HN 0.562 nan 8.230 nan 0.000 0.410 466 V N 2.379 122.070 119.914 -0.372 0.000 2.448 466 V HA 0.500 4.605 4.120 -0.024 0.000 0.295 466 V C -0.228 175.799 176.094 -0.111 0.000 1.025 466 V CA -0.432 61.694 62.300 -0.290 0.000 0.859 466 V CB 1.666 33.279 31.823 -0.351 0.000 0.988 466 V HN 0.669 nan 8.190 nan 0.000 0.431 467 L N 4.479 125.630 121.223 -0.120 0.000 2.257 467 L HA 0.655 4.980 4.340 -0.024 0.000 0.290 467 L C 0.651 177.513 176.870 -0.012 0.000 1.044 467 L CA -0.179 54.619 54.840 -0.070 0.000 0.810 467 L CB 1.309 43.230 42.059 -0.230 0.000 1.193 467 L HN 0.777 nan 8.230 nan 0.000 0.425 468 A N 2.353 125.198 122.820 0.042 0.000 2.610 468 A HA 0.635 4.940 4.320 -0.024 0.000 0.290 468 A C 0.881 178.511 177.584 0.076 0.000 1.001 468 A CA 0.326 52.390 52.037 0.045 0.000 1.004 468 A CB 0.386 19.402 19.000 0.026 0.000 1.220 468 A HN 0.954 nan 8.150 nan 0.000 0.507 469 G N -0.577 108.311 108.800 0.147 0.000 3.178 469 G HA2 0.267 4.212 3.960 -0.024 0.000 0.200 469 G HA3 0.267 4.212 3.960 -0.024 0.000 0.200 469 G C 1.624 176.478 174.900 -0.076 0.000 1.831 469 G CA 0.924 46.083 45.100 0.099 0.000 1.470 469 G HN 2.336 nan 8.290 nan 0.000 0.591 470 G N 0.115 108.896 108.800 -0.031 0.000 2.550 470 G HA2 -0.007 3.938 3.960 -0.024 0.000 0.277 470 G HA3 -0.007 3.938 3.960 -0.024 0.000 0.277 470 G C 0.225 175.091 174.900 -0.057 0.000 1.190 470 G CA 0.886 45.992 45.100 0.010 0.000 0.971 470 G HN 1.568 nan 8.290 nan 0.000 0.559 471 Y N 1.820 122.023 120.300 -0.163 0.000 2.519 471 Y HA 0.504 5.036 4.550 -0.030 0.000 0.324 471 Y C 1.864 177.675 175.900 -0.147 0.000 1.214 471 Y CA -0.071 57.952 58.100 -0.127 0.000 1.260 471 Y CB 0.956 39.356 38.460 -0.100 0.000 1.311 471 Y HN 0.758 nan 8.280 nan 0.000 0.505 472 E N -1.017 119.228 120.200 0.075 0.000 2.299 472 E HA -0.100 4.236 4.350 -0.024 0.000 0.193 472 E C 0.083 176.705 176.600 0.037 0.000 0.998 472 E CA 1.276 57.683 56.400 0.011 0.000 0.851 472 E CB -0.008 29.702 29.700 0.016 0.000 0.795 472 E HN 0.561 nan 8.360 nan 0.000 0.492 473 D N 1.383 121.827 120.400 0.073 0.000 2.355 473 D HA 0.006 4.631 4.640 -0.024 0.000 0.218 473 D C -0.306 176.048 176.300 0.090 0.000 1.004 473 D CA 0.461 54.508 54.000 0.078 0.000 0.880 473 D CB -0.115 40.731 40.800 0.076 0.000 0.911 473 D HN 0.133 nan 8.370 nan 0.000 0.528 474 D N 0.061 120.501 120.400 0.066 0.000 2.345 474 D HA 0.178 4.803 4.640 -0.024 0.000 0.247 474 D C -0.049 176.329 176.300 0.131 0.000 1.108 474 D CA 0.003 54.065 54.000 0.104 0.000 0.894 474 D CB 1.799 42.642 40.800 0.072 0.000 1.203 474 D HN -0.223 nan 8.370 nan 0.000 0.430 475 V N 2.148 122.191 119.914 0.214 0.000 2.577 475 V HA 0.159 4.264 4.120 -0.024 0.000 0.303 475 V C -0.473 175.763 176.094 0.238 0.000 1.042 475 V CA -0.897 61.535 62.300 0.221 0.000 0.872 475 V CB 2.130 34.063 31.823 0.182 0.000 0.998 475 V HN 0.391 nan 8.190 nan 0.000 0.423 476 D N 3.476 124.006 120.400 0.217 0.000 2.359 476 D HA 0.283 4.908 4.640 -0.024 0.000 0.230 476 D C 0.346 176.630 176.300 -0.027 0.000 1.118 476 D CA -0.114 53.946 54.000 0.101 0.000 0.844 476 D CB 0.878 41.704 40.800 0.042 0.000 1.059 476 D HN 0.434 nan 8.370 nan 0.000 0.493 477 N N 2.634 121.172 118.700 -0.270 0.000 2.273 477 N HA 0.182 4.907 4.740 -0.024 0.000 0.231 477 N C 1.224 176.248 175.510 -0.811 0.000 1.134 477 N CA 0.430 53.167 53.050 -0.522 0.000 0.856 477 N CB 1.087 38.969 38.487 -1.008 0.000 1.068 477 N HN 0.720 nan 8.380 nan 0.000 0.510 478 G N 2.199 110.354 108.800 -1.075 0.000 5.306 478 G HA2 -0.419 3.526 3.960 -0.024 0.000 0.318 478 G HA3 -0.419 3.526 3.960 -0.024 0.000 0.318 478 G C 0.883 175.822 174.900 0.065 0.000 1.413 478 G CA 0.385 44.810 45.100 -1.125 0.000 0.981 478 G HN 0.443 nan 8.290 nan 0.000 0.788 479 N N 0.737 119.512 118.700 0.125 0.000 2.459 479 N HA 0.044 4.769 4.740 -0.024 0.000 0.181 479 N C 0.548 176.287 175.510 0.383 0.000 1.046 479 N CA 1.712 54.925 53.050 0.272 0.000 0.904 479 N CB 0.098 38.728 38.487 0.238 0.000 0.964 479 N HN 0.823 nan 8.380 nan 0.000 0.444 480 Y N -1.459 118.974 120.300 0.222 0.000 2.625 480 Y HA 0.570 5.102 4.550 -0.031 0.000 0.338 480 Y C -1.286 174.779 175.900 0.276 0.000 1.123 480 Y CA -1.695 56.523 58.100 0.196 0.000 1.046 480 Y CB 0.633 39.106 38.460 0.022 0.000 1.299 480 Y HN -0.062 nan 8.280 nan 0.000 0.464 481 F N -1.116 118.963 119.950 0.215 0.000 2.678 481 F HA 0.800 5.152 4.527 -0.293 0.000 0.308 481 F C -1.042 174.909 175.800 0.252 0.000 1.118 481 F CA -0.847 57.229 58.000 0.127 0.000 0.959 481 F CB 1.375 40.394 39.000 0.032 0.000 1.305 481 F HN 0.767 nan 8.300 nan 0.000 0.443 482 T N -0.503 114.325 114.554 0.456 0.000 2.944 482 T HA 0.718 5.054 4.350 -0.024 0.000 0.284 482 T C -1.620 173.399 174.700 0.531 0.000 1.010 482 T CA -0.678 61.671 62.100 0.416 0.000 1.025 482 T CB 2.139 71.234 68.868 0.379 0.000 1.079 482 T HN 1.006 nan 8.240 nan 0.000 0.516 483 Y N -0.586 119.863 120.300 0.249 0.000 2.558 483 Y HA 0.498 5.153 4.550 0.174 0.000 0.333 483 Y C -1.236 174.739 175.900 0.124 0.000 1.125 483 Y CA -0.592 57.649 58.100 0.235 0.000 1.039 483 Y CB 2.025 40.679 38.460 0.324 0.000 1.331 483 Y HN 0.939 nan 8.280 nan 0.000 0.456 484 T N 4.036 118.221 114.554 -0.615 0.000 2.829 484 T HA 0.598 4.934 4.350 -0.024 0.000 0.280 484 T C 0.252 174.606 174.700 -0.576 0.000 0.999 484 T CA -0.173 61.586 62.100 -0.568 0.000 0.983 484 T CB 1.460 69.721 68.868 -1.012 0.000 0.968 484 T HN 0.944 nan 8.240 nan 0.000 0.446 485 G N 1.680 110.418 108.800 -0.104 0.000 2.570 485 G HA2 0.502 4.447 3.960 -0.024 0.000 0.276 485 G HA3 0.502 4.447 3.960 -0.024 0.000 0.276 485 G C 0.035 174.934 174.900 -0.001 0.000 1.346 485 G CA -0.509 44.633 45.100 0.070 0.000 1.034 485 G HN 0.848 nan 8.290 nan 0.000 0.512 486 S N -2.229 113.525 115.700 0.090 0.000 2.704 486 S HA 0.883 5.339 4.470 -0.024 0.000 0.305 486 S C 0.218 174.882 174.600 0.105 0.000 1.107 486 S CA 0.233 58.495 58.200 0.104 0.000 0.993 486 S CB 1.535 64.793 63.200 0.097 0.000 1.110 486 S HN 2.509 nan 8.310 nan 0.000 0.534 487 G N -0.776 108.080 108.800 0.094 0.000 2.592 487 G HA2 0.460 4.405 3.960 -0.024 0.000 0.684 487 G HA3 0.460 4.405 3.960 -0.024 0.000 0.684 487 G C 0.296 175.226 174.900 0.050 0.000 1.291 487 G CA -0.141 44.998 45.100 0.065 0.000 0.891 487 G HN 2.684 nan 8.290 nan 0.000 0.544 501 S N -1.270 114.181 115.700 -0.415 0.000 2.687 501 S HA 0.544 5.000 4.470 -0.024 0.000 0.247 501 S C 0.168 173.984 174.600 -1.307 0.000 1.050 501 S CA 0.609 58.423 58.200 -0.643 0.000 1.063 501 S CB 0.483 63.533 63.200 -0.251 0.000 1.039 501 S HN 0.852 nan 8.310 nan 0.000 0.580 502 S N 0.201 115.140 115.700 -1.268 0.000 2.615 502 S HA 0.587 5.042 4.470 -0.024 0.000 0.269 502 S C -2.050 172.309 174.600 -0.401 0.000 1.161 502 S CA -0.854 56.815 58.200 -0.885 0.000 0.817 502 S CB 0.756 63.755 63.200 -0.335 0.000 1.131 502 S HN 0.020 nan 8.310 nan 0.000 0.467 503 D N 1.819 122.208 120.400 -0.018 0.000 2.389 503 D HA 0.247 4.872 4.640 -0.024 0.000 0.247 503 D C 0.255 176.596 176.300 0.069 0.000 1.128 503 D CA 0.270 54.337 54.000 0.112 0.000 0.884 503 D CB 0.506 41.394 40.800 0.147 0.000 1.194 503 D HN 0.452 nan 8.370 nan 0.000 0.441 504 Q N 1.456 121.312 119.800 0.093 0.000 2.492 504 Q HA 0.226 4.551 4.340 -0.024 0.000 0.238 504 Q C -0.091 176.072 176.000 0.272 0.000 1.045 504 Q CA 0.224 56.130 55.803 0.172 0.000 0.934 504 Q CB 0.943 29.815 28.738 0.224 0.000 1.276 504 Q HN 0.216 nan 8.270 nan 0.000 0.521 505 K N 0.878 121.459 120.400 0.302 0.000 2.426 505 K HA 0.327 4.632 4.320 -0.024 0.000 0.251 505 K C -1.162 175.541 176.600 0.170 0.000 0.941 505 K CA -0.953 55.506 56.287 0.288 0.000 0.808 505 K CB 1.352 33.939 32.500 0.145 0.000 1.265 505 K HN 0.265 nan 8.250 nan 0.000 0.432 506 L N 2.912 124.172 121.223 0.062 0.000 2.480 506 L HA 0.148 4.473 4.340 -0.024 0.000 0.243 506 L C -0.577 176.188 176.870 -0.175 0.000 1.315 506 L CA 0.618 55.239 54.840 -0.364 0.000 1.231 506 L CB -0.891 40.842 42.059 -0.544 0.000 1.444 506 L HN 0.766 nan 8.230 nan 0.000 0.409 507 T N -1.599 112.890 114.554 -0.108 0.000 2.865 507 T HA 0.610 4.945 4.350 -0.024 0.000 0.294 507 T C 0.405 175.073 174.700 -0.053 0.000 1.119 507 T CA -0.646 61.420 62.100 -0.056 0.000 1.007 507 T CB 1.596 70.460 68.868 -0.007 0.000 1.225 507 T HN 0.297 nan 8.240 nan 0.000 0.515 508 N N 1.375 120.054 118.700 -0.036 0.000 1.170 508 N HA -0.263 4.463 4.740 -0.024 0.000 0.121 508 N C 0.888 176.371 175.510 -0.046 0.000 0.786 508 N CA 1.713 54.749 53.050 -0.024 0.000 0.876 508 N CB -1.382 37.106 38.487 0.001 0.000 1.094 508 N HN 0.890 nan 8.380 nan 0.000 0.586 509 N N 1.013 119.697 118.700 -0.027 0.000 2.409 509 N HA 0.071 4.797 4.740 -0.024 0.000 0.179 509 N C 0.931 176.393 175.510 -0.080 0.000 1.032 509 N CA 0.456 53.477 53.050 -0.049 0.000 0.898 509 N CB -0.111 38.374 38.487 -0.003 0.000 0.971 509 N HN 0.337 nan 8.380 nan 0.000 0.441 510 N N 1.143 119.811 118.700 -0.054 0.000 2.084 510 N HA -0.152 4.573 4.740 -0.024 0.000 0.190 510 N C 1.595 176.996 175.510 -0.182 0.000 1.030 510 N CA 0.857 53.873 53.050 -0.057 0.000 0.849 510 N CB -0.208 38.238 38.487 -0.068 0.000 1.012 510 N HN 0.268 nan 8.380 nan 0.000 0.423 511 R N 0.728 121.100 120.500 -0.214 0.000 2.081 511 R HA -0.015 4.310 4.340 -0.024 0.000 0.235 511 R C 2.046 178.223 176.300 -0.206 0.000 1.131 511 R CA 1.319 57.274 56.100 -0.242 0.000 0.960 511 R CB -0.240 29.958 30.300 -0.170 0.000 0.856 511 R HN 0.192 nan 8.270 nan 0.000 0.436 512 A N 1.136 123.856 122.820 -0.167 0.000 1.873 512 A HA -0.224 4.081 4.320 -0.024 0.000 0.218 512 A C 2.039 179.506 177.584 -0.194 0.000 1.193 512 A CA 1.575 53.508 52.037 -0.174 0.000 0.629 512 A CB -0.769 18.113 19.000 -0.197 0.000 0.826 512 A HN 0.384 nan 8.150 nan 0.000 0.447 513 L N -0.461 120.626 121.223 -0.228 0.000 2.083 513 L HA -0.043 4.282 4.340 -0.024 0.000 0.209 513 L C 2.709 179.461 176.870 -0.195 0.000 1.083 513 L CA 2.117 56.799 54.840 -0.264 0.000 0.752 513 L CB -0.747 40.998 42.059 -0.524 0.000 0.899 513 L HN 0.367 nan 8.230 nan 0.000 0.433 514 A N -0.779 121.882 122.820 -0.265 0.000 1.933 514 A HA -0.161 4.144 4.320 -0.024 0.000 0.218 514 A C 2.267 179.620 177.584 -0.384 0.000 1.175 514 A CA 1.752 53.393 52.037 -0.660 0.000 0.628 514 A CB -0.833 17.476 19.000 -1.153 0.000 0.814 514 A HN 0.479 nan 8.150 nan 0.000 0.444 515 L N -0.381 120.703 121.223 -0.232 0.000 2.131 515 L HA -0.218 4.108 4.340 -0.024 0.000 0.210 515 L C 2.072 178.899 176.870 -0.073 0.000 1.092 515 L CA 1.237 56.005 54.840 -0.120 0.000 0.759 515 L CB -0.613 41.389 42.059 -0.096 0.000 0.903 515 L HN 0.376 nan 8.230 nan 0.000 0.435 516 N N -0.704 117.952 118.700 -0.073 0.000 2.272 516 N HA -0.142 4.583 4.740 -0.024 0.000 0.185 516 N C 0.779 176.311 175.510 0.036 0.000 1.014 516 N CA 0.535 53.563 53.050 -0.038 0.000 0.870 516 N CB -0.484 37.996 38.487 -0.012 0.000 0.975 516 N HN 0.281 nan 8.380 nan 0.000 0.433 517 C N 1.474 120.824 119.300 0.084 0.000 2.653 517 C HA -0.018 4.428 4.460 -0.024 0.000 0.421 517 C C 1.012 176.125 174.990 0.205 0.000 1.334 517 C CA -0.695 58.446 59.018 0.205 0.000 1.885 517 C CB -0.846 27.106 27.740 0.354 0.000 2.645 517 C HN 0.499 nan 8.230 nan 0.000 0.601 518 H N 4.110 123.245 119.070 0.108 0.000 3.220 518 H HA 0.303 4.843 4.556 -0.027 0.000 0.225 518 H C 0.069 175.446 175.328 0.082 0.000 1.869 518 H CA 0.414 56.502 56.048 0.065 0.000 1.428 518 H CB -0.267 29.523 29.762 0.046 0.000 1.792 518 H HN 0.717 nan 8.280 nan 0.000 0.595 519 S N 3.357 119.047 115.700 -0.017 0.000 2.565 519 S HA 0.294 4.749 4.470 -0.024 0.000 0.274 519 S C -2.763 171.849 174.600 0.021 0.000 1.144 519 S CA -1.109 57.072 58.200 -0.032 0.000 0.849 519 S CB 1.392 64.631 63.200 0.065 0.000 1.103 519 S HN 0.423 nan 8.310 nan 0.000 0.455 520 P HA 0.313 nan 4.420 nan 0.000 0.271 520 P C -0.451 176.903 177.300 0.089 0.000 1.218 520 P CA -0.460 62.657 63.100 0.028 0.000 0.780 520 P CB 0.134 31.840 31.700 0.010 0.000 0.901 521 I N 2.239 122.856 120.570 0.078 0.000 2.683 521 I HA 0.004 4.159 4.170 -0.024 0.000 0.286 521 I C 0.215 176.410 176.117 0.130 0.000 1.175 521 I CA 0.726 62.091 61.300 0.110 0.000 1.429 521 I CB -0.632 37.379 38.000 0.018 0.000 1.371 521 I HN 0.362 nan 8.210 nan 0.000 0.569 522 N N 5.125 123.955 118.700 0.217 0.000 2.430 522 N HA 0.197 4.923 4.740 -0.024 0.000 0.290 522 N C 0.204 175.860 175.510 0.243 0.000 1.063 522 N CA -0.576 52.575 53.050 0.169 0.000 0.883 522 N CB 1.026 39.577 38.487 0.106 0.000 1.465 522 N HN 0.554 nan 8.380 nan 0.000 0.493 523 E N 1.674 122.002 120.200 0.213 0.000 2.401 523 E HA -0.183 4.152 4.350 -0.024 0.000 0.199 523 E C 0.862 177.711 176.600 0.414 0.000 1.023 523 E CA 0.871 57.465 56.400 0.324 0.000 0.859 523 E CB 0.194 30.027 29.700 0.222 0.000 0.780 523 E HN 0.578 nan 8.360 nan 0.000 0.523 524 K N 0.205 120.762 120.400 0.262 0.000 2.426 524 K HA 0.077 4.382 4.320 -0.024 0.000 0.193 524 K C 0.435 177.135 176.600 0.166 0.000 1.028 524 K CA 0.662 57.051 56.287 0.170 0.000 1.047 524 K CB 0.323 32.871 32.500 0.079 0.000 0.821 524 K HN 0.125 nan 8.250 nan 0.000 0.513 525 G N -0.356 108.587 108.800 0.238 0.000 2.707 525 G HA2 0.164 4.109 3.960 -0.024 0.000 0.686 525 G HA3 0.164 4.109 3.960 -0.024 0.000 0.686 525 G C -1.000 173.674 174.900 -0.376 0.000 1.315 525 G CA -0.591 44.449 45.100 -0.099 0.000 0.832 525 G HN 0.514 nan 8.290 nan 0.000 0.573 526 A N -0.061 122.311 122.820 -0.747 0.000 2.608 526 A HA 0.843 5.148 4.320 -0.024 0.000 0.292 526 A C -0.691 176.740 177.584 -0.255 0.000 1.066 526 A CA -0.028 51.771 52.037 -0.397 0.000 0.676 526 A CB 1.380 20.230 19.000 -0.251 0.000 1.277 526 A HN 1.069 nan 8.150 nan 0.000 0.413 527 E N 0.622 120.777 120.200 -0.075 0.000 2.212 527 E HA 0.594 4.929 4.350 -0.024 0.000 0.268 527 E C -0.048 176.598 176.600 0.076 0.000 0.902 527 E CA -0.869 55.541 56.400 0.016 0.000 0.779 527 E CB 2.196 31.893 29.700 -0.005 0.000 1.172 527 E HN 0.993 nan 8.360 nan 0.000 0.409 528 A N 2.007 124.919 122.820 0.154 0.000 2.531 528 A HA -0.059 4.247 4.320 -0.024 0.000 0.236 528 A C 1.123 178.809 177.584 0.171 0.000 1.062 528 A CA 0.256 52.414 52.037 0.203 0.000 0.760 528 A CB 0.289 19.478 19.000 0.314 0.000 0.995 528 A HN 0.938 nan 8.150 nan 0.000 0.501 529 E N 0.943 121.229 120.200 0.144 0.000 2.001 529 E HA -0.176 4.159 4.350 -0.024 0.000 0.193 529 E C -0.149 176.603 176.600 0.253 0.000 0.994 529 E CA 1.365 57.851 56.400 0.144 0.000 0.815 529 E CB 0.061 29.767 29.700 0.009 0.000 0.770 529 E HN 0.705 nan 8.360 nan 0.000 0.453 530 D N 0.035 120.688 120.400 0.423 0.000 2.454 530 D HA 0.008 4.634 4.640 -0.024 0.000 0.247 530 D C 0.968 177.322 176.300 0.089 0.000 1.129 530 D CA -0.730 53.371 54.000 0.168 0.000 0.877 530 D CB 0.080 40.873 40.800 -0.012 0.000 1.082 530 D HN 0.419 nan 8.370 nan 0.000 0.537 531 W N 4.634 125.970 121.300 0.061 0.000 2.331 531 W HA -0.156 4.480 4.660 -0.041 0.000 0.291 531 W C 0.753 177.269 176.519 -0.005 0.000 1.214 531 W CA 0.319 57.696 57.345 0.053 0.000 1.228 531 W CB -0.707 28.779 29.460 0.044 0.000 1.135 531 W HN 0.335 nan 8.180 nan 0.000 0.537 532 R N 0.876 120.840 120.500 -0.893 0.000 2.237 532 R HA -0.067 4.258 4.340 -0.024 0.000 0.219 532 R C 2.122 178.146 176.300 -0.460 0.000 1.080 532 R CA 1.199 56.792 56.100 -0.845 0.000 0.995 532 R CB -0.311 29.411 30.300 -0.964 0.000 0.875 532 R HN 0.399 nan 8.270 nan 0.000 0.462 533 Q N 0.119 119.646 119.800 -0.454 0.000 2.403 533 Q HA 0.086 4.411 4.340 -0.024 0.000 0.203 533 Q C 0.704 176.491 176.000 -0.354 0.000 0.932 533 Q CA -0.101 55.395 55.803 -0.512 0.000 0.945 533 Q CB 0.803 28.972 28.738 -0.947 0.000 1.045 533 Q HN 0.249 nan 8.270 nan 0.000 0.511 534 G N 1.040 109.741 108.800 -0.166 0.000 2.606 534 G HA2 0.113 4.058 3.960 -0.024 0.000 0.252 534 G HA3 0.113 4.058 3.960 -0.024 0.000 0.252 534 G C -0.438 174.408 174.900 -0.090 0.000 1.206 534 G CA -0.554 44.530 45.100 -0.026 0.000 0.861 534 G HN 0.051 nan 8.290 nan 0.000 0.561 535 K N 1.807 122.136 120.400 -0.118 0.000 2.298 535 K HA 0.193 4.498 4.320 -0.024 0.000 0.280 535 K C -2.115 174.454 176.600 -0.052 0.000 1.032 535 K CA -1.162 54.983 56.287 -0.236 0.000 0.958 535 K CB 1.201 33.389 32.500 -0.519 0.000 0.978 535 K HN 0.331 nan 8.250 nan 0.000 0.472 536 P HA 0.060 nan 4.420 nan 0.000 0.274 536 P C -0.695 176.752 177.300 0.244 0.000 1.231 536 P CA -0.300 62.885 63.100 0.140 0.000 0.790 536 P CB 0.830 32.614 31.700 0.140 0.000 0.951 537 V N 4.016 124.074 119.914 0.240 0.000 2.483 537 V HA 0.311 4.416 4.120 -0.024 0.000 0.297 537 V C 0.730 177.010 176.094 0.310 0.000 1.027 537 V CA -0.776 61.667 62.300 0.238 0.000 0.855 537 V CB 1.390 33.308 31.823 0.159 0.000 0.995 537 V HN 0.462 nan 8.190 nan 0.000 0.424 538 R N 2.955 123.649 120.500 0.324 0.000 2.401 538 R HA 0.490 4.815 4.340 -0.024 0.000 0.299 538 R C -0.837 175.691 176.300 0.379 0.000 1.064 538 R CA -0.203 56.167 56.100 0.451 0.000 1.000 538 R CB 1.124 31.653 30.300 0.382 0.000 0.973 538 R HN 0.508 nan 8.270 nan 0.000 0.438 539 V N 4.586 124.748 119.914 0.412 0.000 2.448 539 V HA 0.296 4.401 4.120 -0.024 0.000 0.295 539 V C -0.148 176.079 176.094 0.222 0.000 1.025 539 V CA -0.745 61.659 62.300 0.172 0.000 0.859 539 V CB 1.937 33.716 31.823 -0.073 0.000 0.988 539 V HN 0.435 nan 8.190 nan 0.000 0.431 540 V N 5.933 125.917 119.914 0.118 0.000 2.459 540 V HA 0.534 4.639 4.120 -0.024 0.000 0.295 540 V C 0.085 176.188 176.094 0.015 0.000 1.029 540 V CA -0.796 61.597 62.300 0.154 0.000 0.874 540 V CB 1.947 33.852 31.823 0.138 0.000 0.985 540 V HN 0.792 nan 8.190 nan 0.000 0.438 541 R N 3.513 124.042 120.500 0.049 0.000 2.407 541 R HA 0.424 4.749 4.340 -0.024 0.000 0.303 541 R C -0.316 176.001 176.300 0.028 0.000 0.981 541 R CA -0.482 55.614 56.100 -0.006 0.000 0.905 541 R CB 1.387 31.684 30.300 -0.006 0.000 1.099 541 R HN 0.781 nan 8.270 nan 0.000 0.459 542 N N 2.951 121.651 118.700 0.001 0.000 2.384 542 N HA 0.068 4.793 4.740 -0.024 0.000 0.301 542 N C 0.833 176.341 175.510 -0.002 0.000 1.133 542 N CA -0.488 52.568 53.050 0.011 0.000 0.853 542 N CB 1.484 39.975 38.487 0.006 0.000 1.241 542 N HN 0.507 nan 8.380 nan 0.000 0.502 543 M N 2.088 121.685 119.600 -0.004 0.000 2.358 543 M HA 0.020 4.485 4.480 -0.024 0.000 0.264 543 M C 1.177 177.470 176.300 -0.012 0.000 1.064 543 M CA 1.426 56.716 55.300 -0.016 0.000 1.093 543 M CB -0.290 32.298 32.600 -0.020 0.000 1.401 543 M HN 0.411 nan 8.290 nan 0.000 0.440 544 K N 0.875 121.277 120.400 0.004 0.000 2.362 544 K HA 0.053 4.358 4.320 -0.024 0.000 0.200 544 K C 2.018 178.640 176.600 0.038 0.000 1.046 544 K CA 0.993 57.290 56.287 0.017 0.000 0.952 544 K CB -0.545 31.969 32.500 0.023 0.000 0.753 544 K HN 0.655 nan 8.250 nan 0.000 0.466 545 G N 0.629 109.444 108.800 0.026 0.000 2.679 545 G HA2 -0.126 3.819 3.960 -0.024 0.000 0.212 545 G HA3 -0.126 3.819 3.960 -0.024 0.000 0.212 545 G C 1.306 176.132 174.900 -0.123 0.000 1.137 545 G CA 0.464 45.584 45.100 0.033 0.000 0.787 545 G HN 0.381 nan 8.290 nan 0.000 0.534 546 G N 0.801 109.549 108.800 -0.088 0.000 2.559 546 G HA2 -0.088 3.857 3.960 -0.024 0.000 0.216 546 G HA3 -0.088 3.857 3.960 -0.024 0.000 0.216 546 G C 1.510 176.356 174.900 -0.089 0.000 1.126 546 G CA 0.298 45.327 45.100 -0.119 0.000 0.778 546 G HN 0.491 nan 8.290 nan 0.000 0.543 547 K N -0.119 120.272 120.400 -0.015 0.000 2.458 547 K HA 0.109 4.415 4.320 -0.024 0.000 0.194 547 K C 1.212 177.872 176.600 0.100 0.000 1.024 547 K CA 0.884 57.189 56.287 0.031 0.000 1.108 547 K CB 0.097 32.627 32.500 0.051 0.000 0.846 547 K HN 0.787 nan 8.250 nan 0.000 0.518 548 H N -3.817 115.237 119.070 -0.028 0.000 3.950 548 H HA 0.206 4.741 4.556 -0.036 0.000 0.262 548 H C -0.145 175.165 175.328 -0.030 0.000 1.115 548 H CA -0.413 55.623 56.048 -0.019 0.000 1.171 548 H CB 0.532 30.294 29.762 0.000 0.000 1.477 548 H HN -0.042 nan 8.280 nan 0.000 0.729 549 S N 0.974 116.276 115.700 -0.663 0.000 2.519 549 S HA 0.244 4.699 4.470 -0.024 0.000 0.309 549 S C 0.671 175.047 174.600 -0.375 0.000 1.100 549 S CA -0.710 57.173 58.200 -0.528 0.000 1.059 549 S CB 1.232 64.022 63.200 -0.684 0.000 1.008 549 S HN 0.575 nan 8.310 nan 0.000 0.478 550 K N 3.164 123.302 120.400 -0.437 0.000 2.486 550 K HA 0.007 4.313 4.320 -0.024 0.000 0.194 550 K C 0.181 176.365 176.600 -0.693 0.000 1.033 550 K CA 0.971 56.933 56.287 -0.542 0.000 1.004 550 K CB -0.242 31.896 32.500 -0.604 0.000 0.798 550 K HN 0.662 nan 8.250 nan 0.000 0.495 551 Y N 1.541 121.576 120.300 -0.442 0.000 2.510 551 Y HA 0.280 4.822 4.550 -0.015 0.000 0.273 551 Y C 1.250 176.950 175.900 -0.333 0.000 1.119 551 Y CA -0.268 57.478 58.100 -0.589 0.000 1.286 551 Y CB -0.018 37.911 38.460 -0.886 0.000 1.061 551 Y HN 0.092 nan 8.280 nan 0.000 0.542 552 A N 3.011 125.738 122.820 -0.155 0.000 2.531 552 A HA 0.167 4.472 4.320 -0.024 0.000 0.236 552 A C -2.013 175.538 177.584 -0.055 0.000 1.062 552 A CA -1.087 50.892 52.037 -0.097 0.000 0.760 552 A CB -0.569 18.355 19.000 -0.126 0.000 0.995 552 A HN 0.057 nan 8.150 nan 0.000 0.501 553 P HA 0.174 nan 4.420 nan 0.000 0.272 553 P C 0.581 177.867 177.300 -0.024 0.000 1.223 553 P CA 0.456 63.557 63.100 0.001 0.000 0.784 553 P CB 1.013 32.725 31.700 0.019 0.000 0.923 554 A N 1.677 124.482 122.820 -0.024 0.000 2.067 554 A HA -0.099 4.206 4.320 -0.024 0.000 0.219 554 A C 0.988 178.556 177.584 -0.027 0.000 1.158 554 A CA 1.221 53.241 52.037 -0.028 0.000 0.661 554 A CB -0.500 18.485 19.000 -0.024 0.000 0.801 554 A HN 0.735 nan 8.150 nan 0.000 0.452 555 E N -2.535 117.646 120.200 -0.030 0.000 2.343 555 E HA 0.465 4.801 4.350 -0.024 0.000 0.278 555 E C 0.333 176.894 176.600 -0.065 0.000 0.910 555 E CA -0.251 56.120 56.400 -0.049 0.000 0.757 555 E CB 1.212 30.882 29.700 -0.049 0.000 1.218 555 E HN 0.856 nan 8.360 nan 0.000 0.435 556 G N 3.221 111.966 108.800 -0.091 0.000 2.552 556 G HA2 -0.262 3.684 3.960 -0.024 0.000 0.265 556 G HA3 -0.262 3.684 3.960 -0.024 0.000 0.265 556 G C -0.703 174.193 174.900 -0.006 0.000 1.234 556 G CA 0.030 45.071 45.100 -0.099 0.000 0.944 556 G HN 0.658 nan 8.290 nan 0.000 0.568 557 N N 0.384 119.126 118.700 0.069 0.000 2.225 557 N HA 0.600 5.325 4.740 -0.024 0.000 0.298 557 N C -0.554 175.105 175.510 0.248 0.000 1.076 557 N CA -0.609 52.546 53.050 0.176 0.000 0.792 557 N CB 2.382 41.017 38.487 0.247 0.000 1.498 557 N HN 0.778 nan 8.380 nan 0.000 0.474 558 R N 1.616 122.257 120.500 0.234 0.000 2.574 558 R HA 0.212 4.537 4.340 -0.024 0.000 0.288 558 R C -1.501 174.984 176.300 0.308 0.000 1.004 558 R CA -0.638 55.575 56.100 0.188 0.000 0.895 558 R CB 1.378 31.740 30.300 0.104 0.000 1.191 558 R HN 0.537 nan 8.270 nan 0.000 0.444 559 Y N 4.250 124.662 120.300 0.186 0.000 2.436 559 Y HA 0.162 4.677 4.550 -0.058 0.000 0.343 559 Y C -0.183 175.821 175.900 0.172 0.000 1.008 559 Y CA -0.055 58.193 58.100 0.247 0.000 1.241 559 Y CB 1.042 39.688 38.460 0.309 0.000 1.153 559 Y HN 0.675 nan 8.280 nan 0.000 0.521 560 D N 4.060 124.320 120.400 -0.235 0.000 2.369 560 D HA 0.287 4.912 4.640 -0.024 0.000 0.211 560 D C 0.992 177.106 176.300 -0.310 0.000 1.077 560 D CA 1.156 55.061 54.000 -0.159 0.000 0.842 560 D CB 0.413 41.338 40.800 0.209 0.000 0.947 560 D HN 0.901 nan 8.370 nan 0.000 0.509 561 G N 0.509 108.788 108.800 -0.868 0.000 2.466 561 G HA2 -0.154 3.791 3.960 -0.024 0.000 0.316 561 G HA3 -0.154 3.791 3.960 -0.024 0.000 0.316 561 G C -1.014 173.939 174.900 0.089 0.000 1.270 561 G CA -0.911 43.891 45.100 -0.497 0.000 0.982 561 G HN 0.007 nan 8.290 nan 0.000 0.506 562 I N 0.998 121.648 120.570 0.133 0.000 2.365 562 I HA 0.563 4.718 4.170 -0.024 0.000 0.291 562 I C 0.047 176.270 176.117 0.177 0.000 1.004 562 I CA -0.462 60.984 61.300 0.243 0.000 1.311 562 I CB 0.431 38.529 38.000 0.164 0.000 1.401 562 I HN 0.502 nan 8.210 nan 0.000 0.491 563 Y N 4.781 125.187 120.300 0.177 0.000 2.602 563 Y HA 0.524 5.161 4.550 0.144 0.000 0.342 563 Y C 0.043 176.041 175.900 0.163 0.000 1.029 563 Y CA -0.910 57.299 58.100 0.182 0.000 1.080 563 Y CB 2.327 40.896 38.460 0.182 0.000 1.284 563 Y HN 0.371 nan 8.280 nan 0.000 0.485 564 K N 0.629 121.239 120.400 0.350 0.000 2.435 564 K HA 0.569 4.874 4.320 -0.024 0.000 0.251 564 K C -1.637 175.120 176.600 0.262 0.000 0.954 564 K CA -1.014 55.447 56.287 0.291 0.000 0.820 564 K CB 2.566 35.261 32.500 0.326 0.000 1.292 564 K HN 0.275 nan 8.250 nan 0.000 0.436 565 V N 3.346 123.389 119.914 0.215 0.000 2.415 565 V HA -0.013 4.092 4.120 -0.024 0.000 0.267 565 V C 1.097 177.356 176.094 0.275 0.000 1.042 565 V CA -0.005 62.428 62.300 0.221 0.000 1.000 565 V CB 0.889 32.847 31.823 0.225 0.000 1.015 565 V HN 0.667 nan 8.190 nan 0.000 0.478 566 V N 4.742 124.786 119.914 0.217 0.000 2.446 566 V HA 0.041 4.146 4.120 -0.024 0.000 0.244 566 V C 0.749 176.967 176.094 0.207 0.000 1.039 566 V CA 1.554 63.956 62.300 0.169 0.000 1.045 566 V CB -0.519 31.285 31.823 -0.032 0.000 0.681 566 V HN 1.049 nan 8.190 nan 0.000 0.459 567 K N -0.061 120.506 120.400 0.278 0.000 2.607 567 K HA 0.529 4.834 4.320 -0.024 0.000 0.287 567 K C -1.613 175.287 176.600 0.501 0.000 0.996 567 K CA -0.908 55.563 56.287 0.308 0.000 0.876 567 K CB 1.857 34.465 32.500 0.180 0.000 1.496 567 K HN 0.135 nan 8.250 nan 0.000 0.415 568 Y N -1.964 118.528 120.300 0.320 0.000 2.571 568 Y HA 0.832 5.369 4.550 -0.023 0.000 0.341 568 Y C -1.816 174.321 175.900 0.395 0.000 1.076 568 Y CA -1.091 57.106 58.100 0.161 0.000 1.029 568 Y CB 1.543 39.895 38.460 -0.181 0.000 1.308 568 Y HN 0.970 nan 8.280 nan 0.000 0.461 569 W N 1.526 122.885 121.300 0.098 0.000 3.275 569 W HA 0.850 5.497 4.660 -0.022 0.000 0.306 569 W C -3.579 172.790 176.519 -0.249 0.000 1.259 569 W CA -2.212 55.122 57.345 -0.017 0.000 1.194 569 W CB 1.224 30.618 29.460 -0.110 0.000 1.375 569 W HN 0.482 nan 8.180 nan 0.000 0.564 570 P HA 0.383 nan 4.420 nan 0.000 0.290 570 P C -1.228 175.892 177.300 -0.301 0.000 1.275 570 P CA -0.112 62.452 63.100 -0.893 0.000 0.841 570 P CB 2.391 33.386 31.700 -1.175 0.000 1.042 571 E N 1.267 121.286 120.200 -0.303 0.000 2.413 571 E HA 0.563 4.899 4.350 -0.024 0.000 0.277 571 E C -1.112 175.417 176.600 -0.119 0.000 0.958 571 E CA -1.217 55.123 56.400 -0.099 0.000 0.779 571 E CB 1.747 31.490 29.700 0.072 0.000 1.278 571 E HN 0.265 nan 8.360 nan 0.000 0.456 572 R N 1.250 121.710 120.500 -0.066 0.000 2.337 572 R HA 0.455 4.780 4.340 -0.024 0.000 0.319 572 R C 0.080 176.362 176.300 -0.029 0.000 0.954 572 R CA -0.431 55.637 56.100 -0.054 0.000 0.840 572 R CB 1.886 32.145 30.300 -0.068 0.000 1.164 572 R HN 0.702 nan 8.270 nan 0.000 0.472 573 G N 1.371 110.165 108.800 -0.010 0.000 2.582 573 G HA2 -0.007 3.938 3.960 -0.024 0.000 0.232 573 G HA3 -0.007 3.938 3.960 -0.024 0.000 0.232 573 G C 0.650 175.546 174.900 -0.005 0.000 1.458 573 G CA -0.460 44.643 45.100 0.005 0.000 1.062 573 G HN 0.630 nan 8.290 nan 0.000 0.566 574 K N -1.030 119.375 120.400 0.010 0.000 2.209 574 K HA -0.084 4.221 4.320 -0.024 0.000 0.204 574 K C 2.228 178.820 176.600 -0.013 0.000 1.048 574 K CA 2.048 58.334 56.287 -0.001 0.000 0.940 574 K CB -0.240 32.268 32.500 0.012 0.000 0.729 574 K HN 0.333 nan 8.250 nan 0.000 0.451 575 S N -0.148 115.561 115.700 0.015 0.000 2.453 575 S HA 0.087 4.543 4.470 -0.024 0.000 0.231 575 S C 1.757 176.247 174.600 -0.183 0.000 1.005 575 S CA 0.578 58.791 58.200 0.021 0.000 0.949 575 S CB -0.405 62.922 63.200 0.213 0.000 0.774 575 S HN 0.694 nan 8.310 nan 0.000 0.510 576 G N 0.079 108.776 108.800 -0.172 0.000 2.225 576 G HA2 -0.245 3.701 3.960 -0.024 0.000 0.254 576 G HA3 -0.245 3.701 3.960 -0.024 0.000 0.254 576 G C -0.043 174.664 174.900 -0.321 0.000 0.988 576 G CA 0.275 45.205 45.100 -0.283 0.000 0.625 576 G HN 0.509 nan 8.290 nan 0.000 0.527 577 F N 0.423 120.362 119.950 -0.017 0.000 2.370 577 F HA 0.661 5.173 4.527 -0.025 0.000 0.324 577 F C 0.892 176.660 175.800 -0.053 0.000 1.116 577 F CA -0.877 57.109 58.000 -0.024 0.000 1.123 577 F CB 1.012 40.010 39.000 -0.004 0.000 1.238 577 F HN 0.141 nan 8.300 nan 0.000 0.536 578 L N 3.803 125.110 121.223 0.139 0.000 2.331 578 L HA 0.604 4.930 4.340 -0.024 0.000 0.278 578 L C -0.691 176.132 176.870 -0.078 0.000 1.106 578 L CA -0.615 54.196 54.840 -0.049 0.000 0.824 578 L CB 0.583 42.576 42.059 -0.109 0.000 1.142 578 L HN 0.511 nan 8.230 nan 0.000 0.443 579 V N 1.027 120.829 119.914 -0.186 0.000 2.864 579 V HA 0.546 4.652 4.120 -0.024 0.000 0.314 579 V C -1.123 174.739 176.094 -0.387 0.000 1.073 579 V CA -0.881 61.300 62.300 -0.198 0.000 0.956 579 V CB 1.552 33.264 31.823 -0.186 0.000 1.023 579 V HN 0.840 nan 8.190 nan 0.000 0.435 580 W N 2.591 123.777 121.300 -0.191 0.000 2.390 580 W HA 0.762 5.404 4.660 -0.029 0.000 0.312 580 W C 0.361 176.602 176.519 -0.463 0.000 1.123 580 W CA -0.368 56.799 57.345 -0.296 0.000 1.202 580 W CB 1.550 30.935 29.460 -0.125 0.000 1.251 580 W HN 0.455 nan 8.180 nan 0.000 0.511 581 R N 2.979 123.080 120.500 -0.665 0.000 2.740 581 R HA 0.546 4.871 4.340 -0.024 0.000 0.282 581 R C -1.553 174.057 176.300 -1.151 0.000 0.969 581 R CA -1.505 54.032 56.100 -0.938 0.000 0.918 581 R CB 1.707 31.030 30.300 -1.629 0.000 1.175 581 R HN 0.536 nan 8.270 nan 0.000 0.464 582 Y N 0.539 120.625 120.300 -0.357 0.000 2.492 582 Y HA 0.465 5.022 4.550 0.012 0.000 0.346 582 Y C -0.437 175.551 175.900 0.147 0.000 0.997 582 Y CA -1.177 56.932 58.100 0.014 0.000 1.025 582 Y CB 2.123 40.676 38.460 0.155 0.000 1.263 582 Y HN 0.342 nan 8.280 nan 0.000 0.454 583 L N 3.884 125.357 121.223 0.416 0.000 2.305 583 L HA 0.697 5.022 4.340 -0.024 0.000 0.284 583 L C -1.870 175.045 176.870 0.075 0.000 1.013 583 L CA -0.499 54.502 54.840 0.269 0.000 0.819 583 L CB 0.766 43.013 42.059 0.314 0.000 1.227 583 L HN 0.553 nan 8.230 nan 0.000 0.417 584 L N 5.230 126.322 121.223 -0.218 0.000 2.334 584 L HA 0.677 5.002 4.340 -0.024 0.000 0.273 584 L C -0.229 176.571 176.870 -0.117 0.000 1.013 584 L CA -0.289 54.387 54.840 -0.274 0.000 0.816 584 L CB 1.799 43.452 42.059 -0.677 0.000 1.278 584 L HN 0.633 nan 8.230 nan 0.000 0.431 585 R N 1.502 122.041 120.500 0.064 0.000 2.686 585 R HA 0.530 4.855 4.340 -0.024 0.000 0.286 585 R C -0.703 175.665 176.300 0.113 0.000 0.969 585 R CA -0.933 55.192 56.100 0.042 0.000 0.898 585 R CB 1.544 31.565 30.300 -0.465 0.000 1.183 585 R HN 0.602 nan 8.270 nan 0.000 0.456 586 R N 1.819 122.235 120.500 -0.139 0.000 2.442 586 R HA 0.005 4.330 4.340 -0.024 0.000 0.291 586 R C -1.047 175.243 176.300 -0.016 0.000 1.069 586 R CA 0.356 56.119 56.100 -0.561 0.000 1.022 586 R CB 0.504 30.412 30.300 -0.654 0.000 0.976 586 R HN 0.479 nan 8.270 nan 0.000 0.443 587 D N 3.005 123.393 120.400 -0.019 0.000 2.405 587 D HA 0.187 4.812 4.640 -0.024 0.000 0.264 587 D C -1.805 174.470 176.300 -0.041 0.000 1.240 587 D CA -0.311 53.713 54.000 0.040 0.000 0.893 587 D CB 0.494 41.293 40.800 -0.002 0.000 1.198 587 D HN 0.431 nan 8.370 nan 0.000 0.514 588 D N 0.833 121.194 120.400 -0.065 0.000 2.934 588 D HA 0.108 4.734 4.640 -0.024 0.000 0.230 588 D C 1.055 177.322 176.300 -0.056 0.000 1.204 588 D CA -0.324 53.640 54.000 -0.059 0.000 0.873 588 D CB 2.066 42.809 40.800 -0.095 0.000 1.645 588 D HN 0.218 nan 8.370 nan 0.000 0.502 589 T N -0.207 114.326 114.554 -0.035 0.000 3.085 589 T HA 0.049 4.384 4.350 -0.024 0.000 0.263 589 T C 0.526 175.202 174.700 -0.041 0.000 1.127 589 T CA 0.430 62.510 62.100 -0.033 0.000 1.103 589 T CB 0.266 69.121 68.868 -0.020 0.000 0.921 589 T HN 0.187 nan 8.240 nan 0.000 0.510 590 E N 2.780 122.948 120.200 -0.052 0.000 2.214 590 E HA 0.389 4.725 4.350 -0.024 0.000 0.274 590 E C -2.491 174.038 176.600 -0.118 0.000 0.977 590 E CA -2.706 53.652 56.400 -0.069 0.000 0.827 590 E CB 1.395 31.064 29.700 -0.053 0.000 1.130 590 E HN 0.270 nan 8.360 nan 0.000 0.394 591 P HA 0.087 nan 4.420 nan 0.000 0.272 591 P C -0.578 176.541 177.300 -0.302 0.000 1.230 591 P CA -0.207 62.779 63.100 -0.190 0.000 0.788 591 P CB 0.722 32.328 31.700 -0.156 0.000 0.949 592 E N 2.316 122.233 120.200 -0.471 0.000 2.415 592 E HA -0.009 4.326 4.350 -0.024 0.000 0.263 592 E C -1.554 174.571 176.600 -0.793 0.000 0.995 592 E CA -1.113 54.762 56.400 -0.876 0.000 0.915 592 E CB -0.130 28.649 29.700 -1.535 0.000 0.951 592 E HN 0.354 nan 8.360 nan 0.000 0.449 593 P HA -0.172 nan 4.420 nan 0.000 0.221 593 P C 0.422 177.672 177.300 -0.082 0.000 1.145 593 P CA 1.047 64.017 63.100 -0.218 0.000 0.795 593 P CB 0.005 31.678 31.700 -0.046 0.000 0.775 594 W N -0.183 121.146 121.300 0.048 0.000 3.047 594 W HA 0.131 4.761 4.660 -0.050 0.000 0.250 594 W C 0.378 176.926 176.519 0.048 0.000 1.314 594 W CA 0.365 57.744 57.345 0.057 0.000 1.540 594 W CB -1.911 27.617 29.460 0.112 0.000 1.127 594 W HN -0.172 nan 8.180 nan 0.000 0.679 595 T N -1.887 112.586 114.554 -0.135 0.000 2.902 595 T HA 0.254 4.589 4.350 -0.024 0.000 0.280 595 T C 1.300 175.989 174.700 -0.019 0.000 0.992 595 T CA -0.682 61.394 62.100 -0.041 0.000 1.015 595 T CB 1.969 70.748 68.868 -0.148 0.000 1.044 595 T HN 0.213 nan 8.240 nan 0.000 0.520 596 R N 0.415 120.919 120.500 0.008 0.000 2.091 596 R HA -0.168 4.158 4.340 -0.024 0.000 0.238 596 R C 1.768 178.054 176.300 -0.023 0.000 1.136 596 R CA 2.039 58.140 56.100 0.002 0.000 0.959 596 R CB -0.467 29.840 30.300 0.010 0.000 0.856 596 R HN 0.803 nan 8.270 nan 0.000 0.437 597 E N -0.719 119.456 120.200 -0.041 0.000 2.072 597 E HA -0.069 4.266 4.350 -0.024 0.000 0.191 597 E C 1.865 178.421 176.600 -0.073 0.000 0.985 597 E CA 1.332 57.701 56.400 -0.053 0.000 0.801 597 E CB -0.496 29.168 29.700 -0.060 0.000 0.750 597 E HN 0.575 nan 8.360 nan 0.000 0.452 598 G N 1.069 109.802 108.800 -0.113 0.000 2.418 598 G HA2 -0.311 3.634 3.960 -0.024 0.000 0.217 598 G HA3 -0.311 3.634 3.960 -0.024 0.000 0.217 598 G C 1.367 176.222 174.900 -0.074 0.000 1.158 598 G CA 0.913 45.936 45.100 -0.129 0.000 0.771 598 G HN 0.187 nan 8.290 nan 0.000 0.545 599 K N 0.223 120.595 120.400 -0.047 0.000 2.097 599 K HA -0.047 4.258 4.320 -0.024 0.000 0.205 599 K C 2.107 178.694 176.600 -0.022 0.000 1.050 599 K CA 1.227 57.502 56.287 -0.021 0.000 0.938 599 K CB -0.079 32.420 32.500 -0.001 0.000 0.718 599 K HN 0.120 nan 8.250 nan 0.000 0.442 600 D N 0.387 120.772 120.400 -0.024 0.000 2.144 600 D HA -0.111 4.514 4.640 -0.024 0.000 0.199 600 D C 1.988 178.274 176.300 -0.025 0.000 0.984 600 D CA 0.883 54.870 54.000 -0.021 0.000 0.834 600 D CB 0.047 40.835 40.800 -0.020 0.000 0.955 600 D HN 0.039 nan 8.370 nan 0.000 0.465 601 R N 0.229 120.708 120.500 -0.035 0.000 2.075 601 R HA -0.015 4.311 4.340 -0.024 0.000 0.232 601 R C 2.288 178.570 176.300 -0.031 0.000 1.126 601 R CA 0.882 56.961 56.100 -0.034 0.000 0.963 601 R CB -1.276 28.997 30.300 -0.045 0.000 0.858 601 R HN 0.204 nan 8.270 nan 0.000 0.435 602 T N 1.195 115.728 114.554 -0.035 0.000 2.665 602 T HA -0.189 4.146 4.350 -0.024 0.000 0.268 602 T C 1.872 176.557 174.700 -0.025 0.000 1.035 602 T CA 1.680 63.761 62.100 -0.033 0.000 1.151 602 T CB -0.155 68.693 68.868 -0.032 0.000 0.862 602 T HN 0.322 nan 8.240 nan 0.000 0.438 603 R N 0.796 121.284 120.500 -0.019 0.000 2.083 603 R HA -0.137 4.189 4.340 -0.024 0.000 0.237 603 R C 2.478 178.771 176.300 -0.013 0.000 1.137 603 R CA 1.711 57.803 56.100 -0.014 0.000 0.951 603 R CB -0.195 30.098 30.300 -0.011 0.000 0.851 603 R HN 0.499 nan 8.270 nan 0.000 0.434 604 Q N 0.060 119.851 119.800 -0.014 0.000 2.119 604 Q HA -0.109 4.216 4.340 -0.024 0.000 0.201 604 Q C 2.103 178.097 176.000 -0.011 0.000 0.972 604 Q CA 1.340 57.137 55.803 -0.011 0.000 0.847 604 Q CB 0.028 28.759 28.738 -0.011 0.000 0.903 604 Q HN 0.396 nan 8.270 nan 0.000 0.433 605 L N -0.757 120.457 121.223 -0.014 0.000 2.492 605 L HA 0.107 4.433 4.340 -0.024 0.000 0.223 605 L C 1.102 177.962 176.870 -0.017 0.000 1.132 605 L CA 0.362 55.194 54.840 -0.014 0.000 0.850 605 L CB -0.145 41.903 42.059 -0.018 0.000 0.966 605 L HN 0.392 nan 8.230 nan 0.000 0.454 606 G N 0.982 109.771 108.800 -0.017 0.000 2.221 606 G HA2 -0.281 3.664 3.960 -0.024 0.000 0.265 606 G HA3 -0.281 3.664 3.960 -0.024 0.000 0.265 606 G C 0.166 175.052 174.900 -0.024 0.000 1.041 606 G CA -0.205 44.886 45.100 -0.016 0.000 0.807 606 G HN 0.239 nan 8.290 nan 0.000 0.502 607 L N 1.304 122.506 121.223 -0.036 0.000 2.410 607 L HA 0.508 4.834 4.340 -0.024 0.000 0.273 607 L C 1.184 178.022 176.870 -0.053 0.000 1.152 607 L CA 0.535 55.339 54.840 -0.060 0.000 0.855 607 L CB 0.719 42.730 42.059 -0.080 0.000 1.129 607 L HN 0.454 nan 8.230 nan 0.000 0.463 608 T N 0.583 115.102 114.554 -0.058 0.000 2.916 608 T HA 0.497 4.832 4.350 -0.024 0.000 0.292 608 T C -0.311 174.352 174.700 -0.062 0.000 1.055 608 T CA -1.059 61.023 62.100 -0.030 0.000 1.009 608 T CB 1.713 70.589 68.868 0.014 0.000 1.118 608 T HN 0.407 nan 8.240 nan 0.000 0.497 609 M N 3.177 122.758 119.600 -0.031 0.000 2.327 609 M HA 0.174 4.639 4.480 -0.024 0.000 0.353 609 M C -0.188 176.069 176.300 -0.072 0.000 1.539 609 M CA 0.323 55.559 55.300 -0.107 0.000 1.039 609 M CB -0.052 32.499 32.600 -0.082 0.000 1.967 609 M HN 0.514 nan 8.290 nan 0.000 0.459 610 Q N 4.922 124.619 119.800 -0.172 0.000 2.256 610 Q HA 0.315 4.640 4.340 -0.024 0.000 0.254 610 Q C -1.444 174.522 176.000 -0.058 0.000 0.916 610 Q CA 0.121 55.912 55.803 -0.020 0.000 0.932 610 Q CB 0.911 29.645 28.738 -0.007 0.000 1.207 610 Q HN 0.757 nan 8.270 nan 0.000 0.426 611 Y N 0.841 121.213 120.300 0.121 0.000 2.621 611 Y HA 0.402 4.941 4.550 -0.019 0.000 0.334 611 Y C -1.703 174.310 175.900 0.188 0.000 1.074 611 Y CA -2.367 55.840 58.100 0.178 0.000 1.149 611 Y CB 0.849 39.392 38.460 0.138 0.000 1.302 611 Y HN 0.470 nan 8.280 nan 0.000 0.501 612 P HA 0.011 nan 4.420 nan 0.000 0.266 612 P C -0.615 176.794 177.300 0.181 0.000 1.195 612 P CA -0.169 63.068 63.100 0.228 0.000 0.768 612 P CB 0.438 32.241 31.700 0.172 0.000 0.838 613 E N 0.000 120.275 120.200 0.125 0.000 2.725 613 E HA 0.000 4.335 4.350 -0.024 0.000 0.291 613 E CA 0.000 56.456 56.400 0.094 0.000 0.976 613 E CB 0.000 29.744 29.700 0.074 0.000 0.812 613 E HN 0.000 nan 8.360 nan 0.000 0.440