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 3bi7_1_A DATA FIRST_RESID 414 DATA SEQUENCE PSNHYGPIPG IPVGTXWRFR VQVSESGVHR PHVAGIHGRS NDGAYSLVLA DATA SEQUENCE GGYEDDVDHG NFFTYTGSGG XXXXXXXXXX XXSCDQKLTN TNRALALNCF DATA SEQUENCE APINDQEGAE AKDWRSGKPV RVVRNVKGGK NSKYAPAEGN RYDGIYKVVK DATA SEQUENCE YWPEKGKSGF LVWRYLLRRD DDEPGPWTKE GKDRIKKLGL TXQYPEGYLE DATA SEQUENCE ALANAH 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 414 P HA 0.000 nan 4.420 nan 0.000 0.216 414 P C 0.000 177.230 177.300 -0.116 0.000 1.155 414 P CA 0.000 63.051 63.100 -0.082 0.000 0.800 414 P CB 0.000 31.660 31.700 -0.067 0.000 0.726 415 S N -0.036 115.592 115.700 -0.120 0.000 2.447 415 S HA -0.129 4.342 4.470 0.002 0.000 0.233 415 S C 0.937 175.295 174.600 -0.403 0.000 1.006 415 S CA 1.162 59.293 58.200 -0.115 0.000 0.957 415 S CB -0.870 62.324 63.200 -0.011 0.000 0.773 415 S HN 0.673 nan 8.310 nan 0.000 0.507 416 N N 0.805 119.177 118.700 -0.547 0.000 2.327 416 N HA 0.050 4.791 4.740 0.002 0.000 0.231 416 N C -0.299 174.651 175.510 -0.933 0.000 1.130 416 N CA -0.423 51.929 53.050 -1.163 0.000 0.845 416 N CB -1.035 37.104 38.487 -0.580 0.000 1.073 416 N HN 0.589 nan 8.380 nan 0.000 0.496 417 H N 0.521 119.195 119.070 -0.659 0.000 2.848 417 H HA 0.161 4.717 4.556 0.002 0.000 0.317 417 H C -0.903 174.241 175.328 -0.306 0.000 1.046 417 H CA -0.024 55.827 56.048 -0.330 0.000 1.470 417 H CB 0.173 29.829 29.762 -0.177 0.000 1.483 417 H HN 0.067 nan 8.280 nan 0.000 0.548 418 Y N 3.853 123.858 120.300 -0.491 0.000 2.310 418 Y HA 0.439 4.990 4.550 0.001 0.000 0.326 418 Y C 1.225 176.802 175.900 -0.538 0.000 1.151 418 Y CA 0.740 58.663 58.100 -0.296 0.000 1.195 418 Y CB 1.502 39.901 38.460 -0.101 0.000 1.210 418 Y HN 1.118 nan 8.280 nan 0.000 0.483 419 G N 2.778 111.582 108.800 0.006 0.000 2.631 419 G HA2 -0.126 3.835 3.960 0.002 0.000 0.504 419 G HA3 -0.126 3.835 3.960 0.002 0.000 0.504 419 G C -3.139 171.869 174.900 0.180 0.000 1.306 419 G CA -1.599 43.543 45.100 0.070 0.000 0.897 419 G HN 0.448 nan 8.290 nan 0.000 0.520 420 P HA 0.351 nan 4.420 nan 0.000 0.268 420 P C 0.292 177.744 177.300 0.253 0.000 1.208 420 P CA -0.308 62.937 63.100 0.242 0.000 0.777 420 P CB 0.346 32.185 31.700 0.231 0.000 0.875 421 I N 3.386 124.008 120.570 0.087 0.000 2.352 421 I HA 0.187 4.358 4.170 0.002 0.000 0.290 421 I C -1.988 174.137 176.117 0.013 0.000 1.036 421 I CA -2.985 58.320 61.300 0.008 0.000 1.336 421 I CB -0.118 37.847 38.000 -0.060 0.000 1.407 421 I HN 0.150 nan 8.210 nan 0.000 0.497 422 P HA 0.118 nan 4.420 nan 0.000 0.262 422 P C 0.918 178.223 177.300 0.009 0.000 1.182 422 P CA 0.740 63.844 63.100 0.008 0.000 0.761 422 P CB 0.511 32.199 31.700 -0.020 0.000 0.795 423 G N 2.687 111.503 108.800 0.026 0.000 2.176 423 G HA2 -0.243 3.718 3.960 0.002 0.000 0.253 423 G HA3 -0.243 3.718 3.960 0.002 0.000 0.253 423 G C 0.114 175.036 174.900 0.037 0.000 0.979 423 G CA -0.262 44.853 45.100 0.025 0.000 0.641 423 G HN 0.520 nan 8.290 nan 0.000 0.530 424 I N 3.132 123.731 120.570 0.048 0.000 2.428 424 I HA 0.299 4.470 4.170 0.002 0.000 0.279 424 I C -1.940 174.253 176.117 0.127 0.000 1.040 424 I CA -2.103 59.236 61.300 0.066 0.000 1.171 424 I CB 1.642 39.680 38.000 0.064 0.000 1.312 424 I HN -0.068 nan 8.210 nan 0.000 0.470 425 P HA 0.157 nan 4.420 nan 0.000 0.276 425 P C -0.014 177.446 177.300 0.267 0.000 1.244 425 P CA -0.280 62.919 63.100 0.164 0.000 0.801 425 P CB 1.282 33.019 31.700 0.061 0.000 1.006 426 V N 1.383 121.417 119.914 0.200 0.000 2.720 426 V HA 0.208 4.329 4.120 0.002 0.000 0.307 426 V C 1.799 177.880 176.094 -0.021 0.000 1.071 426 V CA 2.220 64.520 62.300 -0.001 0.000 1.199 426 V CB -0.446 31.284 31.823 -0.156 0.000 0.900 426 V HN 1.114 nan 8.190 nan 0.000 0.494 427 G N 3.274 112.051 108.800 -0.038 0.000 2.213 427 G HA2 -0.228 3.733 3.960 0.002 0.000 0.226 427 G HA3 -0.228 3.733 3.960 0.002 0.000 0.226 427 G C 0.390 175.227 174.900 -0.106 0.000 0.992 427 G CA 0.101 45.165 45.100 -0.060 0.000 0.632 427 G HN 0.780 nan 8.290 nan 0.000 0.511 431 R N 0.999 121.350 120.500 -0.249 0.000 2.092 431 R HA 0.087 4.428 4.340 0.002 0.000 0.231 431 R C 0.093 176.014 176.300 -0.631 0.000 1.119 431 R CA 1.643 57.370 56.100 -0.621 0.000 0.970 431 R CB -0.141 29.543 30.300 -1.027 0.000 0.864 431 R HN 0.191 nan 8.270 nan 0.000 0.440 432 F N -0.672 119.271 119.950 -0.010 0.000 2.577 432 F HA 0.478 5.006 4.527 0.002 0.000 0.318 432 F C 1.208 176.986 175.800 -0.036 0.000 1.065 432 F CA -1.184 56.797 58.000 -0.033 0.000 0.929 432 F CB 1.358 40.311 39.000 -0.078 0.000 1.237 432 F HN -0.312 nan 8.300 nan 0.000 0.468 433 R N 0.491 121.105 120.500 0.190 0.000 2.120 433 R HA -0.089 4.252 4.340 0.002 0.000 0.234 433 R C 2.052 178.364 176.300 0.020 0.000 1.123 433 R CA 1.000 57.137 56.100 0.063 0.000 0.975 433 R CB -0.603 29.740 30.300 0.071 0.000 0.866 433 R HN 0.568 nan 8.270 nan 0.000 0.446 434 V N 1.475 121.425 119.914 0.060 0.000 2.469 434 V HA -0.285 3.836 4.120 0.002 0.000 0.251 434 V C 1.916 177.977 176.094 -0.055 0.000 1.064 434 V CA 1.828 64.130 62.300 0.002 0.000 1.066 434 V CB -0.130 31.683 31.823 -0.018 0.000 0.667 434 V HN 0.379 nan 8.190 nan 0.000 0.461 435 Q N -0.968 118.807 119.800 -0.041 0.000 2.137 435 Q HA -0.093 4.248 4.340 0.002 0.000 0.198 435 Q C 2.217 177.918 176.000 -0.498 0.000 0.960 435 Q CA 1.658 57.390 55.803 -0.118 0.000 0.847 435 Q CB -0.145 28.639 28.738 0.076 0.000 0.915 435 Q HN 0.612 nan 8.270 nan 0.000 0.448 436 V N 0.497 120.028 119.914 -0.638 0.000 2.343 436 V HA -0.256 3.865 4.120 0.002 0.000 0.247 436 V C 2.125 177.908 176.094 -0.518 0.000 1.051 436 V CA 1.924 63.645 62.300 -0.964 0.000 1.036 436 V CB -0.511 30.944 31.823 -0.613 0.000 0.654 436 V HN 0.281 nan 8.190 nan 0.000 0.451 437 S N -0.606 114.926 115.700 -0.280 0.000 2.356 437 S HA -0.249 4.222 4.470 0.002 0.000 0.223 437 S C 2.032 176.516 174.600 -0.193 0.000 1.032 437 S CA 1.704 59.786 58.200 -0.198 0.000 1.005 437 S CB -0.326 62.802 63.200 -0.119 0.000 0.867 437 S HN 0.730 nan 8.310 nan 0.000 0.449 438 E N 1.195 121.291 120.200 -0.173 0.000 2.160 438 E HA -0.168 4.183 4.350 0.002 0.000 0.195 438 E C 2.030 178.565 176.600 -0.109 0.000 0.991 438 E CA 1.389 57.719 56.400 -0.118 0.000 0.810 438 E CB -0.125 29.532 29.700 -0.073 0.000 0.742 438 E HN 0.603 nan 8.360 nan 0.000 0.466 439 S N -1.111 114.491 115.700 -0.162 0.000 2.447 439 S HA 0.015 4.486 4.470 0.002 0.000 0.233 439 S C 1.695 176.238 174.600 -0.095 0.000 1.006 439 S CA 1.043 59.194 58.200 -0.082 0.000 0.957 439 S CB 0.017 63.168 63.200 -0.081 0.000 0.773 439 S HN 0.524 nan 8.310 nan 0.000 0.507 440 G N -0.022 108.693 108.800 -0.141 0.000 2.176 440 G HA2 -0.301 3.660 3.960 0.002 0.000 0.253 440 G HA3 -0.301 3.660 3.960 0.002 0.000 0.253 440 G C 0.786 175.631 174.900 -0.092 0.000 0.979 440 G CA 0.327 45.360 45.100 -0.112 0.000 0.641 440 G HN 0.626 nan 8.290 nan 0.000 0.530 441 V N -0.215 119.614 119.914 -0.142 0.000 2.358 441 V HA 0.078 4.199 4.120 0.002 0.000 0.246 441 V C 1.128 177.232 176.094 0.018 0.000 1.047 441 V CA 2.383 64.612 62.300 -0.117 0.000 1.035 441 V CB -0.115 31.580 31.823 -0.213 0.000 0.658 441 V HN 0.706 nan 8.190 nan 0.000 0.452 442 H N -1.044 117.934 119.070 -0.154 0.000 3.108 442 H HA 0.420 4.977 4.556 0.002 0.000 0.301 442 H C 0.980 176.230 175.328 -0.130 0.000 1.139 442 H CA -0.510 55.492 56.048 -0.075 0.000 1.552 442 H CB 0.616 30.336 29.762 -0.070 0.000 1.663 442 H HN -0.017 nan 8.280 nan 0.000 0.517 443 R N 2.760 122.990 120.500 -0.451 0.000 2.075 443 R HA 0.014 4.355 4.340 0.002 0.000 0.232 443 R C -1.417 174.618 176.300 -0.442 0.000 1.126 443 R CA 0.349 56.188 56.100 -0.435 0.000 0.963 443 R CB -1.048 28.971 30.300 -0.468 0.000 0.858 443 R HN 0.441 nan 8.270 nan 0.000 0.435 444 P HA -0.077 nan 4.420 nan 0.000 0.267 444 P C -0.081 177.169 177.300 -0.083 0.000 1.205 444 P CA 0.671 63.589 63.100 -0.303 0.000 0.765 444 P CB 0.409 31.931 31.700 -0.296 0.000 0.828 445 H N 2.459 121.461 119.070 -0.113 0.000 2.551 445 H HA 0.074 4.631 4.556 0.001 0.000 0.266 445 H C 0.527 175.852 175.328 -0.004 0.000 0.964 445 H CA 0.772 56.787 56.048 -0.054 0.000 1.180 445 H CB -0.257 29.465 29.762 -0.066 0.000 1.408 445 H HN 0.127 nan 8.280 nan 0.000 0.563 446 V N 0.521 120.164 119.914 -0.451 0.000 3.029 446 V HA 0.354 4.475 4.120 0.002 0.000 0.230 446 V C 1.480 177.514 176.094 -0.100 0.000 1.254 446 V CA 0.351 62.457 62.300 -0.323 0.000 1.276 446 V CB -0.439 31.120 31.823 -0.439 0.000 1.080 446 V HN 0.533 nan 8.190 nan 0.000 0.495 447 A N 0.911 123.697 122.820 -0.057 0.000 2.520 447 A HA 0.411 4.732 4.320 0.002 0.000 0.235 447 A C 1.567 179.246 177.584 0.159 0.000 1.065 447 A CA 0.685 52.741 52.037 0.033 0.000 0.764 447 A CB 0.095 19.112 19.000 0.029 0.000 1.002 447 A HN 0.529 nan 8.150 nan 0.000 0.502 448 G N 0.528 109.399 108.800 0.118 0.000 2.712 448 G HA2 0.295 4.256 3.960 0.002 0.000 0.212 448 G HA3 0.295 4.256 3.960 0.002 0.000 0.212 448 G C 0.452 175.443 174.900 0.152 0.000 1.142 448 G CA 0.466 45.627 45.100 0.101 0.000 0.789 448 G HN 0.602 nan 8.290 nan 0.000 0.535 449 I N -0.572 120.143 120.570 0.242 0.000 2.769 449 I HA 0.398 4.569 4.170 0.002 0.000 0.298 449 I C -1.769 174.508 176.117 0.268 0.000 1.128 449 I CA -0.974 60.472 61.300 0.242 0.000 1.031 449 I CB 2.389 40.440 38.000 0.085 0.000 1.235 449 I HN 0.081 nan 8.210 nan 0.000 0.423 450 H N 5.544 124.678 119.070 0.107 0.000 2.587 450 H HA 0.667 5.224 4.556 0.002 0.000 0.325 450 H C -0.709 174.555 175.328 -0.107 0.000 1.012 450 H CA -0.493 55.549 56.048 -0.010 0.000 1.213 450 H CB 1.461 31.197 29.762 -0.044 0.000 1.431 450 H HN 0.817 nan 8.280 nan 0.000 0.492 451 G N 3.998 112.701 108.800 -0.162 0.000 2.601 451 G HA2 0.326 4.287 3.960 0.002 0.000 0.291 451 G HA3 0.326 4.287 3.960 0.002 0.000 0.291 451 G C -1.659 173.089 174.900 -0.253 0.000 1.456 451 G CA -0.968 43.817 45.100 -0.525 0.000 0.804 451 G HN 0.580 nan 8.290 nan 0.000 0.499 452 R N 0.239 120.569 120.500 -0.283 0.000 2.494 452 R HA 0.433 4.774 4.340 0.002 0.000 0.305 452 R C 1.308 177.554 176.300 -0.090 0.000 0.959 452 R CA -0.217 55.835 56.100 -0.079 0.000 0.864 452 R CB 1.941 32.261 30.300 0.034 0.000 1.159 452 R HN 0.647 nan 8.270 nan 0.000 0.446 453 S N 1.116 116.780 115.700 -0.060 0.000 2.474 453 S HA -0.148 4.323 4.470 0.002 0.000 0.235 453 S C 1.044 175.615 174.600 -0.048 0.000 0.997 453 S CA 1.117 59.277 58.200 -0.067 0.000 0.949 453 S CB -0.192 62.974 63.200 -0.056 0.000 0.766 453 S HN 0.755 nan 8.310 nan 0.000 0.517 454 N N 0.369 119.057 118.700 -0.021 0.000 2.235 454 N HA 0.176 4.917 4.740 0.002 0.000 0.209 454 N C 0.253 175.775 175.510 0.020 0.000 1.122 454 N CA 0.406 53.454 53.050 -0.003 0.000 0.845 454 N CB 0.325 38.817 38.487 0.008 0.000 1.004 454 N HN 0.478 nan 8.380 nan 0.000 0.499 455 D N -0.927 119.485 120.400 0.020 0.000 3.001 455 D HA 0.353 4.994 4.640 0.002 0.000 0.183 455 D C 0.235 176.588 176.300 0.088 0.000 1.502 455 D CA 1.357 55.411 54.000 0.089 0.000 1.490 455 D CB 0.670 41.564 40.800 0.155 0.000 1.274 455 D HN 0.218 nan 8.370 nan 0.000 0.269 456 G N -0.417 108.363 108.800 -0.034 0.000 2.324 456 G HA2 0.537 4.498 3.960 0.002 0.000 0.293 456 G HA3 0.537 4.498 3.960 0.002 0.000 0.293 456 G C -1.652 172.949 174.900 -0.498 0.000 1.297 456 G CA -0.037 45.013 45.100 -0.084 0.000 0.853 456 G HN 0.541 nan 8.290 nan 0.000 0.535 457 A N -1.004 121.580 122.820 -0.393 0.000 2.317 457 A HA 0.780 5.101 4.320 0.002 0.000 0.327 457 A C -0.130 177.152 177.584 -0.504 0.000 1.178 457 A CA -0.513 51.178 52.037 -0.575 0.000 0.817 457 A CB 0.824 19.650 19.000 -0.290 0.000 1.189 457 A HN 0.943 nan 8.150 nan 0.000 0.489 458 Y N 1.244 121.433 120.300 -0.184 0.000 2.535 458 Y HA 0.268 4.819 4.550 0.001 0.000 0.266 458 Y C 1.115 177.027 175.900 0.020 0.000 1.088 458 Y CA 0.371 58.353 58.100 -0.196 0.000 1.285 458 Y CB 0.171 38.389 38.460 -0.404 0.000 1.166 458 Y HN 0.747 nan 8.280 nan 0.000 0.525 459 S N 0.276 116.084 115.700 0.179 0.000 2.567 459 S HA 0.725 5.196 4.470 0.002 0.000 0.270 459 S C -1.441 173.293 174.600 0.223 0.000 1.152 459 S CA -0.921 57.439 58.200 0.266 0.000 0.835 459 S CB 1.878 65.328 63.200 0.417 0.000 1.115 459 S HN 0.244 nan 8.310 nan 0.000 0.459 460 L N -1.222 120.041 121.223 0.068 0.000 2.469 460 L HA 0.989 5.330 4.340 0.002 0.000 0.256 460 L C -1.647 175.041 176.870 -0.303 0.000 1.006 460 L CA -0.948 53.810 54.840 -0.137 0.000 0.832 460 L CB 1.377 43.299 42.059 -0.228 0.000 1.421 460 L HN 0.564 nan 8.230 nan 0.000 0.410 461 V N 2.295 121.982 119.914 -0.378 0.000 2.495 461 V HA 0.501 4.622 4.120 0.002 0.000 0.298 461 V C -0.158 175.846 176.094 -0.149 0.000 1.031 461 V CA -0.464 61.657 62.300 -0.297 0.000 0.871 461 V CB 1.623 33.236 31.823 -0.350 0.000 0.988 461 V HN 0.681 nan 8.190 nan 0.000 0.432 462 L N 4.407 125.525 121.223 -0.176 0.000 2.261 462 L HA 0.646 4.987 4.340 0.002 0.000 0.289 462 L C 0.638 177.449 176.870 -0.100 0.000 1.059 462 L CA -0.126 54.621 54.840 -0.154 0.000 0.816 462 L CB 1.254 43.103 42.059 -0.350 0.000 1.191 462 L HN 0.799 nan 8.230 nan 0.000 0.431 463 A N 2.968 125.757 122.820 -0.052 0.000 2.585 463 A HA 0.615 4.936 4.320 0.002 0.000 0.281 463 A C 0.686 178.254 177.584 -0.027 0.000 0.945 463 A CA 0.110 52.124 52.037 -0.038 0.000 1.031 463 A CB 0.116 19.099 19.000 -0.028 0.000 1.221 463 A HN 0.903 nan 8.150 nan 0.000 0.496 464 G N -0.758 108.023 108.800 -0.032 0.000 2.697 464 G HA2 0.282 4.242 3.960 0.002 0.000 0.240 464 G HA3 0.282 4.242 3.960 0.002 0.000 0.240 464 G C 1.176 176.075 174.900 -0.003 0.000 1.346 464 G CA 0.761 45.848 45.100 -0.021 0.000 0.887 464 G HN 2.289 nan 8.290 nan 0.000 0.569 465 G N -2.449 106.354 108.800 0.005 0.000 2.792 465 G HA2 0.003 3.964 3.960 0.002 0.000 0.201 465 G HA3 0.003 3.964 3.960 0.002 0.000 0.201 465 G C 0.468 175.414 174.900 0.077 0.000 1.322 465 G CA 0.685 45.803 45.100 0.030 0.000 0.910 465 G HN 2.052 nan 8.290 nan 0.000 0.535 466 Y N 4.155 124.419 120.300 -0.061 0.000 2.383 466 Y HA 0.465 5.016 4.550 0.002 0.000 0.344 466 Y C 1.964 177.849 175.900 -0.023 0.000 0.986 466 Y CA -0.117 57.954 58.100 -0.048 0.000 1.175 466 Y CB 0.977 39.392 38.460 -0.075 0.000 1.152 466 Y HN 0.430 nan 8.280 nan 0.000 0.511 467 E N 1.557 121.478 120.200 -0.464 0.000 2.153 467 E HA -0.219 4.132 4.350 0.002 0.000 0.194 467 E C 0.456 176.909 176.600 -0.245 0.000 0.988 467 E CA 1.543 57.762 56.400 -0.301 0.000 0.811 467 E CB 0.015 29.547 29.700 -0.280 0.000 0.746 467 E HN 0.670 nan 8.360 nan 0.000 0.466 468 D N 1.498 121.672 120.400 -0.377 0.000 2.348 468 D HA -0.017 4.624 4.640 0.002 0.000 0.216 468 D C -0.181 176.180 176.300 0.103 0.000 0.970 468 D CA 0.502 54.457 54.000 -0.076 0.000 0.889 468 D CB -0.198 40.614 40.800 0.020 0.000 0.912 468 D HN 0.137 nan 8.370 nan 0.000 0.524 469 D N 0.296 120.780 120.400 0.140 0.000 2.414 469 D HA 0.096 4.737 4.640 0.002 0.000 0.242 469 D C 0.470 176.841 176.300 0.117 0.000 1.129 469 D CA -0.047 54.066 54.000 0.188 0.000 0.885 469 D CB 1.532 42.444 40.800 0.186 0.000 1.198 469 D HN -0.088 nan 8.370 nan 0.000 0.437 470 V N -0.833 119.172 119.914 0.152 0.000 2.715 470 V HA 0.651 4.772 4.120 0.002 0.000 0.310 470 V C -0.663 175.421 176.094 -0.016 0.000 1.054 470 V CA -0.861 61.460 62.300 0.035 0.000 0.928 470 V CB 2.277 34.160 31.823 0.100 0.000 1.007 470 V HN 0.317 nan 8.190 nan 0.000 0.437 471 D N 1.007 121.259 120.400 -0.248 0.000 2.542 471 D HA 0.405 5.046 4.640 0.002 0.000 0.252 471 D C -0.202 175.801 176.300 -0.495 0.000 1.222 471 D CA -0.302 53.552 54.000 -0.243 0.000 0.895 471 D CB 1.056 41.746 40.800 -0.183 0.000 1.207 471 D HN 0.737 nan 8.370 nan 0.000 0.558 472 H N 2.922 121.702 119.070 -0.485 0.000 2.469 472 H HA 0.326 4.883 4.556 0.001 0.000 0.286 472 H C 1.416 176.087 175.328 -1.094 0.000 1.106 472 H CA 0.411 56.035 56.048 -0.707 0.000 1.055 472 H CB 0.957 30.014 29.762 -1.176 0.000 1.618 472 H HN 0.716 nan 8.280 nan 0.000 0.559 473 G N 1.825 109.854 108.800 -1.285 0.000 5.356 473 G HA2 -0.402 3.559 3.960 0.002 0.000 0.309 473 G HA3 -0.402 3.559 3.960 0.002 0.000 0.309 473 G C 1.250 176.046 174.900 -0.173 0.000 1.451 473 G CA 0.387 44.540 45.100 -1.578 0.000 0.978 473 G HN 0.469 nan 8.290 nan 0.000 0.771 474 N N 0.905 119.632 118.700 0.046 0.000 2.512 474 N HA 0.215 4.956 4.740 0.002 0.000 0.183 474 N C 0.402 176.186 175.510 0.457 0.000 1.073 474 N CA 1.232 54.485 53.050 0.338 0.000 0.911 474 N CB -0.003 38.679 38.487 0.325 0.000 0.964 474 N HN 0.625 nan 8.380 nan 0.000 0.447 475 F N -0.549 119.553 119.950 0.254 0.000 2.619 475 F HA 0.594 5.122 4.527 0.002 0.000 0.308 475 F C -1.305 174.672 175.800 0.294 0.000 1.097 475 F CA -1.547 56.571 58.000 0.197 0.000 0.953 475 F CB 0.822 39.853 39.000 0.052 0.000 1.287 475 F HN -0.211 nan 8.300 nan 0.000 0.446 476 F N -0.581 119.496 119.950 0.210 0.000 2.693 476 F HA 0.805 5.333 4.527 0.002 0.000 0.309 476 F C -0.987 174.958 175.800 0.241 0.000 1.129 476 F CA -0.861 57.199 58.000 0.100 0.000 0.948 476 F CB 1.300 40.275 39.000 -0.041 0.000 1.315 476 F HN 0.784 nan 8.300 nan 0.000 0.447 477 T N -0.480 114.351 114.554 0.462 0.000 2.943 477 T HA 0.710 5.061 4.350 0.002 0.000 0.284 477 T C -1.635 173.399 174.700 0.556 0.000 1.015 477 T CA -0.638 61.724 62.100 0.437 0.000 1.042 477 T CB 2.080 71.204 68.868 0.427 0.000 1.055 477 T HN 0.975 nan 8.240 nan 0.000 0.500 478 Y N -0.349 120.135 120.300 0.308 0.000 2.552 478 Y HA 0.525 5.076 4.550 0.001 0.000 0.337 478 Y C -1.115 174.918 175.900 0.222 0.000 1.094 478 Y CA -0.596 57.675 58.100 0.285 0.000 1.028 478 Y CB 2.170 40.815 38.460 0.307 0.000 1.321 478 Y HN 0.940 nan 8.280 nan 0.000 0.456 479 T N 3.948 118.230 114.554 -0.454 0.000 2.856 479 T HA 0.589 4.940 4.350 0.002 0.000 0.283 479 T C 0.256 174.721 174.700 -0.392 0.000 1.008 479 T CA -0.193 61.704 62.100 -0.339 0.000 0.997 479 T CB 1.457 69.977 68.868 -0.579 0.000 0.992 479 T HN 0.950 nan 8.240 nan 0.000 0.454 480 G N 1.657 110.455 108.800 -0.002 0.000 2.570 480 G HA2 0.504 4.465 3.960 0.002 0.000 0.276 480 G HA3 0.504 4.465 3.960 0.002 0.000 0.276 480 G C 0.086 174.954 174.900 -0.054 0.000 1.346 480 G CA -0.399 44.752 45.100 0.086 0.000 1.034 480 G HN 0.869 nan 8.290 nan 0.000 0.512 481 S N -2.469 113.235 115.700 0.006 0.000 2.759 481 S HA 0.891 5.362 4.470 0.002 0.000 0.310 481 S C 0.336 174.936 174.600 0.000 0.000 1.123 481 S CA 0.355 58.543 58.200 -0.020 0.000 0.959 481 S CB 1.435 64.631 63.200 -0.007 0.000 1.172 481 S HN 2.552 nan 8.310 nan 0.000 0.539 482 G N -0.695 108.096 108.800 -0.014 0.000 2.627 482 G HA2 0.416 4.377 3.960 0.002 0.000 0.214 482 G HA3 0.416 4.377 3.960 0.002 0.000 0.214 482 G C 0.534 175.413 174.900 -0.034 0.000 1.331 482 G CA 0.019 45.110 45.100 -0.015 0.000 0.891 482 G HN 2.741 nan 8.290 nan 0.000 0.539 497 C N 1.115 119.749 119.300 -1.110 0.000 3.284 497 C HA 0.744 5.205 4.460 0.002 0.000 0.348 497 C C -1.509 173.216 174.990 -0.442 0.000 1.448 497 C CA -1.179 57.124 59.018 -1.191 0.000 1.223 497 C CB 0.182 27.614 27.740 -0.512 0.000 1.588 497 C HN 0.394 nan 8.230 nan 0.000 0.451 498 D N 1.740 122.082 120.400 -0.097 0.000 2.493 498 D HA 0.222 4.862 4.640 0.002 0.000 0.240 498 D C 0.251 176.569 176.300 0.029 0.000 1.142 498 D CA 0.845 54.882 54.000 0.061 0.000 0.872 498 D CB 0.563 41.426 40.800 0.104 0.000 1.173 498 D HN 0.527 nan 8.370 nan 0.000 0.467 499 Q N 1.657 121.494 119.800 0.062 0.000 2.454 499 Q HA 0.165 4.506 4.340 0.002 0.000 0.247 499 Q C 0.149 176.309 176.000 0.267 0.000 1.028 499 Q CA -0.047 55.839 55.803 0.139 0.000 0.910 499 Q CB 0.926 29.771 28.738 0.177 0.000 1.276 499 Q HN 0.201 nan 8.270 nan 0.000 0.489 500 K N 1.255 121.810 120.400 0.258 0.000 2.340 500 K HA 0.350 4.671 4.320 0.002 0.000 0.244 500 K C -0.882 175.755 176.600 0.061 0.000 0.973 500 K CA -1.052 55.379 56.287 0.240 0.000 0.828 500 K CB 1.203 33.764 32.500 0.102 0.000 1.226 500 K HN 0.356 nan 8.250 nan 0.000 0.437 501 L N 2.355 123.502 121.223 -0.126 0.000 2.466 501 L HA 0.132 4.473 4.340 0.002 0.000 0.248 501 L C -0.373 176.361 176.870 -0.227 0.000 1.240 501 L CA 0.438 54.990 54.840 -0.479 0.000 1.180 501 L CB -0.703 40.890 42.059 -0.776 0.000 1.413 501 L HN 0.786 nan 8.230 nan 0.000 0.406 502 T N -1.601 112.869 114.554 -0.139 0.000 2.831 502 T HA 0.605 4.956 4.350 0.002 0.000 0.287 502 T C 0.429 175.082 174.700 -0.078 0.000 1.070 502 T CA -0.717 61.331 62.100 -0.086 0.000 1.010 502 T CB 1.452 70.296 68.868 -0.039 0.000 1.264 502 T HN 0.291 nan 8.240 nan 0.000 0.532 503 N N 0.700 119.365 118.700 -0.059 0.000 1.149 503 N HA -0.278 4.463 4.740 0.002 0.000 0.118 503 N C 1.522 176.990 175.510 -0.071 0.000 0.756 503 N CA 2.566 55.586 53.050 -0.049 0.000 0.861 503 N CB -1.800 36.671 38.487 -0.028 0.000 1.099 503 N HN 1.084 nan 8.380 nan 0.000 0.597 504 T N -2.124 112.396 114.554 -0.057 0.000 2.951 504 T HA 0.011 4.362 4.350 0.002 0.000 0.268 504 T C 1.363 175.999 174.700 -0.107 0.000 1.073 504 T CA 1.494 63.546 62.100 -0.080 0.000 1.134 504 T CB -0.247 68.596 68.868 -0.042 0.000 0.884 504 T HN 0.331 nan 8.240 nan 0.000 0.479 505 N N 1.654 120.311 118.700 -0.072 0.000 2.104 505 N HA -0.088 4.653 4.740 0.002 0.000 0.190 505 N C 1.935 177.349 175.510 -0.160 0.000 1.024 505 N CA 1.331 54.348 53.050 -0.056 0.000 0.853 505 N CB -0.426 38.035 38.487 -0.045 0.000 1.008 505 N HN 0.526 nan 8.380 nan 0.000 0.424 506 R N 0.585 120.969 120.500 -0.193 0.000 2.073 506 R HA 0.067 4.408 4.340 0.002 0.000 0.229 506 R C 2.048 178.226 176.300 -0.203 0.000 1.120 506 R CA 1.078 57.041 56.100 -0.229 0.000 0.967 506 R CB -0.185 30.010 30.300 -0.174 0.000 0.862 506 R HN 0.174 nan 8.270 nan 0.000 0.436 507 A N 1.333 124.046 122.820 -0.177 0.000 1.873 507 A HA -0.223 4.098 4.320 0.002 0.000 0.218 507 A C 2.024 179.482 177.584 -0.209 0.000 1.193 507 A CA 1.561 53.482 52.037 -0.193 0.000 0.629 507 A CB -0.751 18.111 19.000 -0.231 0.000 0.826 507 A HN 0.383 nan 8.150 nan 0.000 0.447 508 L N -0.426 120.649 121.223 -0.247 0.000 2.056 508 L HA -0.011 4.330 4.340 0.002 0.000 0.207 508 L C 2.710 179.457 176.870 -0.204 0.000 1.078 508 L CA 2.111 56.782 54.840 -0.281 0.000 0.749 508 L CB -0.863 40.877 42.059 -0.531 0.000 0.901 508 L HN 0.367 nan 8.230 nan 0.000 0.433 509 A N -0.532 122.131 122.820 -0.261 0.000 1.940 509 A HA -0.216 4.105 4.320 0.002 0.000 0.219 509 A C 2.286 179.693 177.584 -0.295 0.000 1.176 509 A CA 2.088 53.771 52.037 -0.590 0.000 0.631 509 A CB -0.963 17.429 19.000 -1.014 0.000 0.814 509 A HN 0.502 nan 8.150 nan 0.000 0.446 510 L N -0.558 120.558 121.223 -0.178 0.000 2.201 510 L HA -0.177 4.164 4.340 0.002 0.000 0.212 510 L C 1.994 178.864 176.870 -0.000 0.000 1.105 510 L CA 0.998 55.797 54.840 -0.068 0.000 0.775 510 L CB -0.512 41.509 42.059 -0.063 0.000 0.913 510 L HN 0.366 nan 8.230 nan 0.000 0.440 511 N N -0.761 117.938 118.700 -0.002 0.000 2.309 511 N HA -0.107 4.634 4.740 0.002 0.000 0.182 511 N C 0.734 176.326 175.510 0.136 0.000 1.018 511 N CA 0.388 53.469 53.050 0.053 0.000 0.876 511 N CB -0.389 38.128 38.487 0.050 0.000 0.972 511 N HN 0.258 nan 8.380 nan 0.000 0.434 512 C N 0.916 120.318 119.300 0.170 0.000 2.653 512 C HA 0.088 4.549 4.460 0.002 0.000 0.421 512 C C 0.665 175.840 174.990 0.309 0.000 1.334 512 C CA -0.802 58.391 59.018 0.292 0.000 1.885 512 C CB -1.479 26.512 27.740 0.419 0.000 2.645 512 C HN 0.345 nan 8.230 nan 0.000 0.601 513 F N 5.745 125.788 119.950 0.154 0.000 2.659 513 F HA 0.500 5.028 4.527 0.002 0.000 0.360 513 F C 0.546 176.411 175.800 0.108 0.000 1.218 513 F CA 0.302 58.363 58.000 0.101 0.000 1.317 513 F CB -0.706 38.340 39.000 0.077 0.000 1.697 513 F HN 0.834 nan 8.300 nan 0.000 0.637 514 A N 3.318 126.142 122.820 0.007 0.000 2.594 514 A HA 0.646 4.967 4.320 0.002 0.000 0.296 514 A C -2.857 174.729 177.584 0.002 0.000 1.061 514 A CA -1.412 50.617 52.037 -0.014 0.000 0.689 514 A CB 0.631 19.688 19.000 0.095 0.000 1.280 514 A HN 0.192 nan 8.150 nan 0.000 0.406 515 P HA 0.339 nan 4.420 nan 0.000 0.268 515 P C -0.132 177.211 177.300 0.073 0.000 1.205 515 P CA -0.102 62.997 63.100 -0.002 0.000 0.771 515 P CB 0.369 32.058 31.700 -0.019 0.000 0.858 516 I N 2.858 123.471 120.570 0.072 0.000 2.648 516 I HA 0.104 4.275 4.170 0.002 0.000 0.284 516 I C 0.082 176.271 176.117 0.120 0.000 1.153 516 I CA 0.556 61.929 61.300 0.121 0.000 1.426 516 I CB -0.016 37.999 38.000 0.025 0.000 1.381 516 I HN 0.246 nan 8.210 nan 0.000 0.571 517 N N 5.789 124.606 118.700 0.195 0.000 2.549 517 N HA 0.172 4.913 4.740 0.002 0.000 0.281 517 N C -0.699 174.927 175.510 0.194 0.000 1.084 517 N CA -0.619 52.518 53.050 0.146 0.000 0.862 517 N CB 1.064 39.613 38.487 0.103 0.000 1.333 517 N HN 0.650 nan 8.380 nan 0.000 0.523 518 D N 1.905 122.386 120.400 0.134 0.000 2.325 518 D HA 0.040 4.681 4.640 0.002 0.000 0.225 518 D C 0.435 176.967 176.300 0.386 0.000 1.096 518 D CA 0.575 54.656 54.000 0.134 0.000 0.844 518 D CB 0.551 41.363 40.800 0.020 0.000 0.925 518 D HN 0.400 nan 8.370 nan 0.000 0.513 519 Q N 0.206 120.206 119.800 0.333 0.000 2.499 519 Q HA 0.078 4.419 4.340 0.002 0.000 0.213 519 Q C 1.227 177.378 176.000 0.252 0.000 0.929 519 Q CA 0.764 56.725 55.803 0.264 0.000 0.904 519 Q CB 0.277 29.103 28.738 0.145 0.000 1.052 519 Q HN 0.476 nan 8.270 nan 0.000 0.589 520 E N 0.289 120.626 120.200 0.227 0.000 2.539 520 E HA 0.330 4.681 4.350 0.002 0.000 0.215 520 E C 0.779 177.492 176.600 0.188 0.000 0.965 520 E CA 0.525 57.013 56.400 0.146 0.000 1.019 520 E CB 1.436 31.175 29.700 0.066 0.000 1.059 520 E HN 0.262 nan 8.360 nan 0.000 0.496 521 G N 1.577 110.556 108.800 0.298 0.000 2.681 521 G HA2 0.076 4.037 3.960 0.002 0.000 0.220 521 G HA3 0.076 4.037 3.960 0.002 0.000 0.220 521 G C -0.472 174.205 174.900 -0.370 0.000 1.353 521 G CA -0.282 44.799 45.100 -0.032 0.000 0.872 521 G HN 0.716 nan 8.290 nan 0.000 0.557 522 A N -0.813 121.483 122.820 -0.874 0.000 2.610 522 A HA 0.896 5.217 4.320 0.002 0.000 0.291 522 A C -0.588 176.823 177.584 -0.290 0.000 1.086 522 A CA 0.773 52.558 52.037 -0.419 0.000 0.677 522 A CB 1.853 20.719 19.000 -0.224 0.000 1.278 522 A HN 1.697 nan 8.150 nan 0.000 0.414 523 E N 0.302 120.457 120.200 -0.075 0.000 2.272 523 E HA 0.658 5.009 4.350 0.002 0.000 0.269 523 E C -0.737 175.921 176.600 0.096 0.000 0.877 523 E CA -0.719 55.697 56.400 0.027 0.000 0.755 523 E CB 1.973 31.676 29.700 0.004 0.000 1.192 523 E HN 1.185 nan 8.360 nan 0.000 0.422 524 A N 4.650 127.582 122.820 0.185 0.000 2.252 524 A HA 0.220 4.541 4.320 0.002 0.000 0.309 524 A C 0.791 178.540 177.584 0.275 0.000 1.285 524 A CA -0.432 51.760 52.037 0.258 0.000 0.900 524 A CB 0.826 20.058 19.000 0.388 0.000 1.157 524 A HN 0.858 nan 8.150 nan 0.000 0.536 525 K N 1.859 122.386 120.400 0.212 0.000 2.057 525 K HA -0.102 4.219 4.320 0.002 0.000 0.206 525 K C -0.199 176.547 176.600 0.243 0.000 1.050 525 K CA 1.541 57.947 56.287 0.199 0.000 0.935 525 K CB 0.111 32.686 32.500 0.125 0.000 0.715 525 K HN 0.730 nan 8.250 nan 0.000 0.439 526 D N 1.427 121.966 120.400 0.232 0.000 3.110 526 D HA -0.021 4.620 4.640 0.002 0.000 0.254 526 D C 0.910 177.235 176.300 0.042 0.000 1.283 526 D CA -0.203 53.857 54.000 0.100 0.000 0.944 526 D CB -0.144 40.742 40.800 0.144 0.000 1.066 526 D HN 0.473 nan 8.370 nan 0.000 0.496 527 W N 0.721 122.067 121.300 0.075 0.000 2.392 527 W HA -0.102 4.558 4.660 0.001 0.000 0.279 527 W C 1.030 177.540 176.519 -0.014 0.000 1.225 527 W CA -0.035 57.356 57.345 0.076 0.000 1.233 527 W CB -0.647 28.860 29.460 0.078 0.000 1.122 527 W HN 0.039 nan 8.180 nan 0.000 0.561 528 R N 0.850 120.790 120.500 -0.932 0.000 2.237 528 R HA -0.041 4.300 4.340 0.002 0.000 0.219 528 R C 2.156 178.150 176.300 -0.510 0.000 1.080 528 R CA 1.346 56.928 56.100 -0.863 0.000 0.995 528 R CB -0.242 29.469 30.300 -0.981 0.000 0.875 528 R HN 0.033 nan 8.270 nan 0.000 0.462 529 S N 0.128 115.470 115.700 -0.598 0.000 2.603 529 S HA 0.064 4.535 4.470 0.002 0.000 0.220 529 S C 0.984 175.135 174.600 -0.749 0.000 0.967 529 S CA 0.186 57.869 58.200 -0.861 0.000 0.920 529 S CB 0.440 62.706 63.200 -1.555 0.000 0.773 529 S HN 0.460 nan 8.310 nan 0.000 0.529 530 G N 1.406 110.027 108.800 -0.299 0.000 2.684 530 G HA2 0.266 4.227 3.960 0.002 0.000 0.255 530 G HA3 0.266 4.227 3.960 0.002 0.000 0.255 530 G C -0.376 174.507 174.900 -0.028 0.000 1.219 530 G CA -0.599 44.517 45.100 0.027 0.000 0.901 530 G HN 0.270 nan 8.290 nan 0.000 0.548 531 K N 1.585 121.984 120.400 -0.003 0.000 2.298 531 K HA 0.221 4.542 4.320 0.002 0.000 0.280 531 K C -2.094 174.526 176.600 0.033 0.000 1.032 531 K CA -1.196 55.028 56.287 -0.106 0.000 0.958 531 K CB 1.203 33.556 32.500 -0.244 0.000 0.978 531 K HN 0.302 nan 8.250 nan 0.000 0.472 532 P HA 0.064 nan 4.420 nan 0.000 0.275 532 P C -0.776 176.673 177.300 0.247 0.000 1.228 532 P CA -0.317 62.881 63.100 0.164 0.000 0.786 532 P CB 0.876 32.666 31.700 0.150 0.000 0.927 533 V N 4.057 124.120 119.914 0.248 0.000 2.483 533 V HA 0.327 4.448 4.120 0.002 0.000 0.297 533 V C 0.742 177.021 176.094 0.308 0.000 1.027 533 V CA -0.813 61.627 62.300 0.234 0.000 0.855 533 V CB 1.481 33.397 31.823 0.154 0.000 0.995 533 V HN 0.463 nan 8.190 nan 0.000 0.424 534 R N 2.796 123.487 120.500 0.318 0.000 2.442 534 R HA 0.527 4.868 4.340 0.002 0.000 0.291 534 R C -0.870 175.649 176.300 0.365 0.000 1.069 534 R CA -0.232 56.134 56.100 0.444 0.000 1.022 534 R CB 1.174 31.715 30.300 0.401 0.000 0.976 534 R HN 0.493 nan 8.270 nan 0.000 0.443 535 V N 4.248 124.396 119.914 0.391 0.000 2.487 535 V HA 0.303 4.424 4.120 0.002 0.000 0.298 535 V C -0.237 175.970 176.094 0.189 0.000 1.028 535 V CA -0.752 61.633 62.300 0.142 0.000 0.860 535 V CB 2.084 33.840 31.823 -0.112 0.000 0.991 535 V HN 0.439 nan 8.190 nan 0.000 0.427 536 V N 5.833 125.802 119.914 0.091 0.000 2.513 536 V HA 0.546 4.667 4.120 0.002 0.000 0.299 536 V C 0.058 176.152 176.094 0.001 0.000 1.035 536 V CA -0.801 61.584 62.300 0.141 0.000 0.889 536 V CB 2.029 33.921 31.823 0.114 0.000 0.988 536 V HN 0.789 nan 8.190 nan 0.000 0.440 537 R N 3.379 123.904 120.500 0.041 0.000 2.407 537 R HA 0.422 4.763 4.340 0.002 0.000 0.303 537 R C -0.347 175.965 176.300 0.019 0.000 0.981 537 R CA -0.513 55.576 56.100 -0.018 0.000 0.905 537 R CB 1.350 31.648 30.300 -0.004 0.000 1.099 537 R HN 0.755 nan 8.270 nan 0.000 0.459 538 N N 1.677 120.367 118.700 -0.016 0.000 2.384 538 N HA 0.049 4.790 4.740 0.002 0.000 0.301 538 N C 0.801 176.305 175.510 -0.009 0.000 1.133 538 N CA -0.273 52.776 53.050 -0.002 0.000 0.853 538 N CB 2.259 40.738 38.487 -0.013 0.000 1.241 538 N HN 0.307 nan 8.380 nan 0.000 0.502 539 V N 3.653 123.565 119.914 -0.003 0.000 2.568 539 V HA -0.172 3.948 4.120 0.002 0.000 0.253 539 V C 1.845 177.932 176.094 -0.012 0.000 1.072 539 V CA 1.863 64.159 62.300 -0.008 0.000 1.084 539 V CB -0.421 31.399 31.823 -0.005 0.000 0.676 539 V HN 0.674 nan 8.190 nan 0.000 0.469 540 K N 0.095 120.489 120.400 -0.009 0.000 2.504 540 K HA 0.038 4.359 4.320 0.002 0.000 0.195 540 K C 1.829 178.415 176.600 -0.023 0.000 1.036 540 K CA 0.774 57.054 56.287 -0.010 0.000 0.984 540 K CB -0.363 32.136 32.500 -0.002 0.000 0.788 540 K HN 0.610 nan 8.250 nan 0.000 0.488 541 G N 0.568 109.348 108.800 -0.034 0.000 2.813 541 G HA2 -0.088 3.873 3.960 0.002 0.000 0.209 541 G HA3 -0.088 3.873 3.960 0.002 0.000 0.209 541 G C 1.340 176.208 174.900 -0.053 0.000 1.150 541 G CA 0.344 45.415 45.100 -0.049 0.000 0.785 541 G HN 0.355 nan 8.290 nan 0.000 0.535 542 G N 0.750 109.523 108.800 -0.045 0.000 2.450 542 G HA2 -0.249 3.712 3.960 0.002 0.000 0.220 542 G HA3 -0.249 3.712 3.960 0.002 0.000 0.220 542 G C 1.755 176.621 174.900 -0.058 0.000 1.130 542 G CA 1.401 46.469 45.100 -0.053 0.000 0.760 542 G HN 0.446 nan 8.290 nan 0.000 0.557 543 K N 0.445 120.817 120.400 -0.047 0.000 2.097 543 K HA -0.023 4.298 4.320 0.002 0.000 0.206 543 K C 1.984 178.550 176.600 -0.056 0.000 1.049 543 K CA 1.609 57.868 56.287 -0.046 0.000 0.933 543 K CB -0.589 31.889 32.500 -0.037 0.000 0.717 543 K HN 0.660 nan 8.250 nan 0.000 0.442 544 N N -0.479 118.184 118.700 -0.061 0.000 2.214 544 N HA 0.136 4.877 4.740 0.002 0.000 0.214 544 N C -0.790 174.663 175.510 -0.094 0.000 1.132 544 N CA -0.076 52.932 53.050 -0.071 0.000 0.856 544 N CB 1.061 39.512 38.487 -0.060 0.000 1.020 544 N HN 0.121 nan 8.380 nan 0.000 0.509 545 S N 0.546 116.187 115.700 -0.098 0.000 2.619 545 S HA 0.158 4.629 4.470 0.002 0.000 0.280 545 S C 0.421 174.929 174.600 -0.154 0.000 1.150 545 S CA -0.855 57.279 58.200 -0.110 0.000 0.978 545 S CB 0.867 64.016 63.200 -0.085 0.000 1.041 545 S HN 0.282 nan 8.310 nan 0.000 0.485 546 K N 2.962 123.201 120.400 -0.268 0.000 2.486 546 K HA 0.047 4.368 4.320 0.002 0.000 0.194 546 K C 0.212 176.463 176.600 -0.581 0.000 1.033 546 K CA 0.869 56.902 56.287 -0.423 0.000 1.004 546 K CB -0.249 31.946 32.500 -0.509 0.000 0.798 546 K HN 0.652 nan 8.250 nan 0.000 0.495 547 Y N 1.497 121.633 120.300 -0.273 0.000 2.500 547 Y HA 0.294 4.846 4.550 0.002 0.000 0.270 547 Y C 1.130 176.939 175.900 -0.152 0.000 1.134 547 Y CA -0.334 57.574 58.100 -0.320 0.000 1.293 547 Y CB 0.109 38.218 38.460 -0.584 0.000 1.063 547 Y HN 0.090 nan 8.280 nan 0.000 0.534 548 A N 2.829 125.632 122.820 -0.029 0.000 2.498 548 A HA 0.199 4.520 4.320 0.002 0.000 0.239 548 A C -2.049 175.536 177.584 0.003 0.000 1.068 548 A CA -1.145 50.884 52.037 -0.015 0.000 0.766 548 A CB -0.477 18.498 19.000 -0.041 0.000 1.003 548 A HN 0.040 nan 8.150 nan 0.000 0.497 549 P HA 0.219 nan 4.420 nan 0.000 0.272 549 P C 0.532 177.833 177.300 0.002 0.000 1.230 549 P CA 0.324 63.440 63.100 0.027 0.000 0.788 549 P CB 0.961 32.682 31.700 0.035 0.000 0.949 550 A N 0.802 123.622 122.820 -0.000 0.000 2.119 550 A HA -0.043 4.278 4.320 0.002 0.000 0.216 550 A C 0.905 178.487 177.584 -0.003 0.000 1.152 550 A CA 1.040 53.074 52.037 -0.005 0.000 0.708 550 A CB -0.488 18.511 19.000 -0.002 0.000 0.805 550 A HN 0.703 nan 8.150 nan 0.000 0.460 551 E N -2.201 117.994 120.200 -0.009 0.000 2.343 551 E HA 0.461 4.812 4.350 0.002 0.000 0.278 551 E C 0.407 176.976 176.600 -0.051 0.000 0.910 551 E CA -0.190 56.195 56.400 -0.025 0.000 0.757 551 E CB 1.246 30.935 29.700 -0.018 0.000 1.218 551 E HN 0.751 nan 8.360 nan 0.000 0.435 552 G N 3.443 112.195 108.800 -0.079 0.000 2.566 552 G HA2 -0.279 3.682 3.960 0.002 0.000 0.280 552 G HA3 -0.279 3.682 3.960 0.002 0.000 0.280 552 G C -0.577 174.321 174.900 -0.002 0.000 1.225 552 G CA 0.101 45.142 45.100 -0.097 0.000 0.966 552 G HN 0.648 nan 8.290 nan 0.000 0.560 553 N N 0.344 119.085 118.700 0.068 0.000 2.225 553 N HA 0.605 5.346 4.740 0.002 0.000 0.298 553 N C -0.497 175.171 175.510 0.264 0.000 1.076 553 N CA -0.615 52.539 53.050 0.174 0.000 0.792 553 N CB 2.412 41.045 38.487 0.243 0.000 1.498 553 N HN 0.779 nan 8.380 nan 0.000 0.474 554 R N 1.432 122.086 120.500 0.256 0.000 2.621 554 R HA 0.233 4.574 4.340 0.002 0.000 0.284 554 R C -1.553 174.962 176.300 0.357 0.000 0.998 554 R CA -0.639 55.598 56.100 0.228 0.000 0.895 554 R CB 1.534 31.905 30.300 0.120 0.000 1.195 554 R HN 0.547 nan 8.270 nan 0.000 0.450 555 Y N 3.617 124.070 120.300 0.256 0.000 2.365 555 Y HA 0.221 4.772 4.550 0.001 0.000 0.340 555 Y C -0.360 175.651 175.900 0.185 0.000 1.016 555 Y CA -0.164 58.108 58.100 0.288 0.000 1.196 555 Y CB 1.286 39.961 38.460 0.359 0.000 1.167 555 Y HN 0.682 nan 8.280 nan 0.000 0.509 556 D N 3.818 124.029 120.400 -0.314 0.000 2.398 556 D HA 0.325 4.966 4.640 0.002 0.000 0.210 556 D C 0.821 176.934 176.300 -0.311 0.000 1.094 556 D CA 1.103 54.987 54.000 -0.193 0.000 0.839 556 D CB 0.543 41.466 40.800 0.205 0.000 0.963 556 D HN 0.922 nan 8.370 nan 0.000 0.506 557 G N 0.460 108.756 108.800 -0.840 0.000 2.466 557 G HA2 -0.140 3.821 3.960 0.002 0.000 0.316 557 G HA3 -0.140 3.821 3.960 0.002 0.000 0.316 557 G C -1.057 173.927 174.900 0.141 0.000 1.270 557 G CA -0.930 43.914 45.100 -0.426 0.000 0.982 557 G HN -0.004 nan 8.290 nan 0.000 0.506 558 I N 0.907 121.566 120.570 0.149 0.000 2.365 558 I HA 0.574 4.745 4.170 0.002 0.000 0.291 558 I C 0.044 176.272 176.117 0.185 0.000 1.004 558 I CA -0.397 61.056 61.300 0.255 0.000 1.311 558 I CB 0.494 38.597 38.000 0.171 0.000 1.401 558 I HN 0.520 nan 8.210 nan 0.000 0.491 559 Y N 4.580 124.991 120.300 0.184 0.000 2.602 559 Y HA 0.520 5.071 4.550 0.001 0.000 0.342 559 Y C 0.043 176.046 175.900 0.171 0.000 1.029 559 Y CA -0.930 57.281 58.100 0.186 0.000 1.080 559 Y CB 2.385 40.955 38.460 0.183 0.000 1.284 559 Y HN 0.369 nan 8.280 nan 0.000 0.485 560 K N 0.630 121.248 120.400 0.364 0.000 2.435 560 K HA 0.611 4.932 4.320 0.002 0.000 0.251 560 K C -1.659 175.090 176.600 0.249 0.000 0.954 560 K CA -1.062 55.419 56.287 0.323 0.000 0.820 560 K CB 2.653 35.413 32.500 0.434 0.000 1.292 560 K HN 0.261 nan 8.250 nan 0.000 0.436 561 V N 2.957 123.008 119.914 0.228 0.000 2.432 561 V HA 0.014 4.135 4.120 0.002 0.000 0.271 561 V C 1.075 177.326 176.094 0.260 0.000 1.046 561 V CA -0.138 62.287 62.300 0.209 0.000 0.945 561 V CB 1.094 33.062 31.823 0.241 0.000 0.992 561 V HN 0.661 nan 8.190 nan 0.000 0.471 562 V N 4.469 124.468 119.914 0.142 0.000 2.379 562 V HA 0.070 4.191 4.120 0.002 0.000 0.243 562 V C 0.706 176.913 176.094 0.188 0.000 1.035 562 V CA 1.470 63.817 62.300 0.078 0.000 1.035 562 V CB -0.431 31.253 31.823 -0.232 0.000 0.673 562 V HN 1.031 nan 8.190 nan 0.000 0.457 563 K N 0.101 120.659 120.400 0.263 0.000 2.607 563 K HA 0.494 4.815 4.320 0.002 0.000 0.287 563 K C -1.724 175.177 176.600 0.500 0.000 0.996 563 K CA -0.839 55.627 56.287 0.299 0.000 0.876 563 K CB 1.982 34.584 32.500 0.168 0.000 1.496 563 K HN 0.166 nan 8.250 nan 0.000 0.415 564 Y N -1.922 118.577 120.300 0.333 0.000 2.571 564 Y HA 0.837 5.388 4.550 0.002 0.000 0.341 564 Y C -1.791 174.338 175.900 0.382 0.000 1.076 564 Y CA -1.097 57.081 58.100 0.131 0.000 1.029 564 Y CB 1.505 39.810 38.460 -0.258 0.000 1.308 564 Y HN 0.951 nan 8.280 nan 0.000 0.461 565 W N 1.144 122.532 121.300 0.147 0.000 3.275 565 W HA 0.830 5.491 4.660 0.001 0.000 0.306 565 W C -3.553 172.809 176.519 -0.262 0.000 1.259 565 W CA -2.267 55.086 57.345 0.012 0.000 1.194 565 W CB 1.132 30.541 29.460 -0.084 0.000 1.375 565 W HN 0.476 nan 8.180 nan 0.000 0.564 566 P HA 0.344 nan 4.420 nan 0.000 0.286 566 P C -1.110 175.988 177.300 -0.337 0.000 1.261 566 P CA 0.028 62.528 63.100 -1.000 0.000 0.821 566 P CB 2.313 33.324 31.700 -1.148 0.000 1.013 567 E N -0.795 119.218 120.200 -0.311 0.000 2.423 567 E HA 0.324 4.675 4.350 0.002 0.000 0.280 567 E C -1.313 175.239 176.600 -0.080 0.000 1.030 567 E CA -1.183 55.171 56.400 -0.077 0.000 0.812 567 E CB 0.975 30.747 29.700 0.119 0.000 1.313 567 E HN 0.004 nan 8.360 nan 0.000 0.456 568 K N 1.162 121.548 120.400 -0.023 0.000 2.412 568 K HA 0.312 4.633 4.320 0.002 0.000 0.284 568 K C 0.091 176.716 176.600 0.042 0.000 1.046 568 K CA 0.611 56.893 56.287 -0.009 0.000 0.999 568 K CB -0.105 32.384 32.500 -0.018 0.000 0.941 568 K HN 0.592 nan 8.250 nan 0.000 0.474 569 G N 2.207 111.048 108.800 0.067 0.000 2.563 569 G HA2 0.367 4.328 3.960 0.002 0.000 0.283 569 G HA3 0.367 4.328 3.960 0.002 0.000 0.283 569 G C 1.207 176.201 174.900 0.157 0.000 1.309 569 G CA 0.095 45.297 45.100 0.170 0.000 1.022 569 G HN 0.889 nan 8.290 nan 0.000 0.501 570 K N -0.811 119.719 120.400 0.216 0.000 2.283 570 K HA -0.048 4.273 4.320 0.002 0.000 0.202 570 K C 2.649 179.305 176.600 0.094 0.000 1.048 570 K CA 2.080 58.429 56.287 0.103 0.000 0.948 570 K CB -0.808 31.716 32.500 0.041 0.000 0.742 570 K HN 0.834 nan 8.250 nan 0.000 0.458 571 S N -1.893 113.898 115.700 0.152 0.000 2.453 571 S HA 0.275 4.746 4.470 0.002 0.000 0.231 571 S C 1.977 176.607 174.600 0.051 0.000 1.005 571 S CA 0.989 59.292 58.200 0.173 0.000 0.949 571 S CB -0.095 63.302 63.200 0.328 0.000 0.774 571 S HN 1.601 nan 8.310 nan 0.000 0.510 572 G N -0.080 108.704 108.800 -0.027 0.000 2.194 572 G HA2 -0.193 3.768 3.960 0.002 0.000 0.236 572 G HA3 -0.193 3.768 3.960 0.002 0.000 0.236 572 G C -0.090 174.604 174.900 -0.344 0.000 0.987 572 G CA 0.021 44.987 45.100 -0.223 0.000 0.635 572 G HN 0.481 nan 8.290 nan 0.000 0.520 573 F N 0.108 120.058 119.950 -0.000 0.000 2.497 573 F HA 0.727 5.255 4.527 0.001 0.000 0.331 573 F C 0.776 176.549 175.800 -0.045 0.000 1.060 573 F CA -1.064 56.925 58.000 -0.017 0.000 0.989 573 F CB 1.246 40.240 39.000 -0.010 0.000 1.245 573 F HN 0.110 nan 8.300 nan 0.000 0.486 574 L N 3.209 124.517 121.223 0.142 0.000 2.453 574 L HA 0.522 4.863 4.340 0.002 0.000 0.272 574 L C -0.729 176.091 176.870 -0.084 0.000 1.182 574 L CA -0.491 54.324 54.840 -0.041 0.000 0.858 574 L CB 0.505 42.501 42.059 -0.104 0.000 1.120 574 L HN 0.514 nan 8.230 nan 0.000 0.474 575 V N 1.076 120.869 119.914 -0.202 0.000 2.823 575 V HA 0.521 4.642 4.120 0.002 0.000 0.312 575 V C -1.104 174.748 176.094 -0.403 0.000 1.072 575 V CA -0.907 61.254 62.300 -0.231 0.000 0.937 575 V CB 1.513 33.172 31.823 -0.273 0.000 1.013 575 V HN 0.847 nan 8.190 nan 0.000 0.430 576 W N 2.762 123.942 121.300 -0.202 0.000 2.365 576 W HA 0.761 5.422 4.660 0.001 0.000 0.316 576 W C 0.474 176.713 176.519 -0.467 0.000 1.164 576 W CA -0.305 56.853 57.345 -0.311 0.000 1.204 576 W CB 1.407 30.760 29.460 -0.178 0.000 1.213 576 W HN 0.474 nan 8.180 nan 0.000 0.539 577 R N 2.776 122.873 120.500 -0.671 0.000 2.807 577 R HA 0.553 4.894 4.340 0.002 0.000 0.276 577 R C -1.577 174.046 176.300 -1.128 0.000 0.979 577 R CA -1.449 54.137 56.100 -0.856 0.000 0.928 577 R CB 1.871 31.355 30.300 -1.360 0.000 1.191 577 R HN 0.533 nan 8.270 nan 0.000 0.471 578 Y N 0.376 120.476 120.300 -0.333 0.000 2.524 578 Y HA 0.468 5.019 4.550 0.002 0.000 0.347 578 Y C -0.464 175.527 175.900 0.150 0.000 1.005 578 Y CA -1.175 56.930 58.100 0.008 0.000 1.025 578 Y CB 2.094 40.635 38.460 0.135 0.000 1.275 578 Y HN 0.344 nan 8.280 nan 0.000 0.460 579 L N 3.671 125.146 121.223 0.419 0.000 2.305 579 L HA 0.714 5.055 4.340 0.002 0.000 0.284 579 L C -1.867 175.027 176.870 0.040 0.000 1.013 579 L CA -0.518 54.485 54.840 0.271 0.000 0.819 579 L CB 0.864 43.113 42.059 0.316 0.000 1.227 579 L HN 0.555 nan 8.230 nan 0.000 0.417 580 L N 5.419 126.500 121.223 -0.237 0.000 2.346 580 L HA 0.687 5.027 4.340 0.002 0.000 0.274 580 L C -0.184 176.563 176.870 -0.205 0.000 1.007 580 L CA -0.327 54.303 54.840 -0.350 0.000 0.818 580 L CB 1.950 43.539 42.059 -0.783 0.000 1.284 580 L HN 0.558 nan 8.230 nan 0.000 0.424 581 R N 1.150 121.603 120.500 -0.078 0.000 2.686 581 R HA 0.523 4.864 4.340 0.002 0.000 0.283 581 R C -0.825 175.536 176.300 0.101 0.000 0.978 581 R CA -1.087 54.983 56.100 -0.052 0.000 0.897 581 R CB 2.486 32.398 30.300 -0.647 0.000 1.192 581 R HN 0.495 nan 8.270 nan 0.000 0.457 582 R N 1.082 121.540 120.500 -0.069 0.000 2.543 582 R HA 0.029 4.370 4.340 0.002 0.000 0.277 582 R C -0.886 175.400 176.300 -0.024 0.000 1.074 582 R CA 0.325 56.124 56.100 -0.500 0.000 1.076 582 R CB 0.510 30.430 30.300 -0.633 0.000 0.993 582 R HN 0.469 nan 8.270 nan 0.000 0.459 583 D N 2.561 122.928 120.400 -0.053 0.000 2.411 583 D HA 0.181 4.822 4.640 0.002 0.000 0.239 583 D C -1.955 174.323 176.300 -0.037 0.000 1.307 583 D CA -0.334 53.678 54.000 0.020 0.000 0.930 583 D CB 0.538 41.374 40.800 0.060 0.000 1.395 583 D HN 0.421 nan 8.370 nan 0.000 0.536 584 D N 1.696 122.058 120.400 -0.063 0.000 2.947 584 D HA 0.181 4.822 4.640 0.002 0.000 0.224 584 D C 0.066 176.336 176.300 -0.050 0.000 1.230 584 D CA -0.349 53.620 54.000 -0.051 0.000 0.871 584 D CB 2.021 42.769 40.800 -0.087 0.000 1.671 584 D HN 0.014 nan 8.370 nan 0.000 0.507 585 D N 1.268 121.650 120.400 -0.030 0.000 2.348 585 D HA -0.011 4.630 4.640 0.002 0.000 0.216 585 D C -0.093 176.185 176.300 -0.037 0.000 0.970 585 D CA 0.787 54.769 54.000 -0.030 0.000 0.889 585 D CB 0.435 41.224 40.800 -0.018 0.000 0.912 585 D HN 0.427 nan 8.370 nan 0.000 0.524 586 E N 1.744 121.918 120.200 -0.044 0.000 2.227 586 E HA 0.213 4.564 4.350 0.002 0.000 0.282 586 E C -2.172 174.360 176.600 -0.114 0.000 1.015 586 E CA -1.846 54.517 56.400 -0.062 0.000 0.823 586 E CB 1.276 30.950 29.700 -0.044 0.000 1.081 586 E HN 0.075 nan 8.360 nan 0.000 0.396 587 P HA 0.013 nan 4.420 nan 0.000 0.272 587 P C 0.054 177.166 177.300 -0.313 0.000 1.230 587 P CA -0.348 62.644 63.100 -0.179 0.000 0.788 587 P CB 0.555 32.169 31.700 -0.142 0.000 0.949 588 G N 2.003 110.522 108.800 -0.468 0.000 2.432 588 G HA2 0.133 4.094 3.960 0.002 0.000 0.239 588 G HA3 0.133 4.094 3.960 0.002 0.000 0.239 588 G C -1.348 172.967 174.900 -0.975 0.000 1.291 588 G CA -0.877 43.650 45.100 -0.956 0.000 0.863 588 G HN 0.380 nan 8.290 nan 0.000 0.560 589 P HA -0.092 nan 4.420 nan 0.000 0.222 589 P C 1.134 178.289 177.300 -0.241 0.000 1.147 589 P CA 1.280 64.143 63.100 -0.396 0.000 0.790 589 P CB 0.030 31.626 31.700 -0.172 0.000 0.780 590 W N 0.845 122.189 121.300 0.075 0.000 3.139 590 W HA 0.182 4.842 4.660 0.000 0.000 0.260 590 W C 0.570 177.135 176.519 0.075 0.000 1.312 590 W CA 0.261 57.658 57.345 0.088 0.000 1.606 590 W CB -1.874 27.686 29.460 0.167 0.000 1.118 590 W HN -0.176 nan 8.180 nan 0.000 0.675 591 T N -1.298 113.111 114.554 -0.242 0.000 2.828 591 T HA 0.159 4.510 4.350 0.002 0.000 0.290 591 T C 1.160 175.850 174.700 -0.017 0.000 1.019 591 T CA -0.226 61.849 62.100 -0.042 0.000 1.031 591 T CB 1.920 70.711 68.868 -0.128 0.000 1.001 591 T HN 0.203 nan 8.240 nan 0.000 0.531 592 K N 0.262 120.674 120.400 0.020 0.000 2.063 592 K HA -0.175 4.146 4.320 0.002 0.000 0.208 592 K C 1.908 178.498 176.600 -0.016 0.000 1.048 592 K CA 1.736 58.030 56.287 0.013 0.000 0.928 592 K CB -0.153 32.361 32.500 0.023 0.000 0.713 592 K HN 0.678 nan 8.250 nan 0.000 0.442 593 E N -0.485 119.695 120.200 -0.033 0.000 2.152 593 E HA -0.043 4.308 4.350 0.002 0.000 0.192 593 E C 1.839 178.397 176.600 -0.069 0.000 0.983 593 E CA 1.166 57.539 56.400 -0.044 0.000 0.818 593 E CB -0.300 29.374 29.700 -0.043 0.000 0.758 593 E HN 0.518 nan 8.360 nan 0.000 0.467 594 G N 0.986 109.718 108.800 -0.113 0.000 2.402 594 G HA2 -0.261 3.700 3.960 0.002 0.000 0.216 594 G HA3 -0.261 3.700 3.960 0.002 0.000 0.216 594 G C 1.394 176.237 174.900 -0.095 0.000 1.162 594 G CA 0.571 45.584 45.100 -0.146 0.000 0.777 594 G HN 0.157 nan 8.290 nan 0.000 0.539 595 K N 0.313 120.675 120.400 -0.064 0.000 2.097 595 K HA -0.080 4.241 4.320 0.002 0.000 0.206 595 K C 2.119 178.704 176.600 -0.026 0.000 1.049 595 K CA 1.322 57.592 56.287 -0.029 0.000 0.933 595 K CB -0.103 32.397 32.500 -0.001 0.000 0.717 595 K HN 0.125 nan 8.250 nan 0.000 0.442 596 D N 0.416 120.800 120.400 -0.026 0.000 2.123 596 D HA -0.131 4.510 4.640 0.002 0.000 0.196 596 D C 1.938 178.223 176.300 -0.025 0.000 0.992 596 D CA 1.114 55.102 54.000 -0.021 0.000 0.833 596 D CB -0.055 40.734 40.800 -0.018 0.000 0.954 596 D HN 0.140 nan 8.370 nan 0.000 0.455 597 R N 0.033 120.511 120.500 -0.036 0.000 2.075 597 R HA -0.016 4.325 4.340 0.002 0.000 0.232 597 R C 2.552 178.831 176.300 -0.035 0.000 1.126 597 R CA 0.589 56.667 56.100 -0.035 0.000 0.963 597 R CB -0.303 29.970 30.300 -0.046 0.000 0.858 597 R HN 0.241 nan 8.270 nan 0.000 0.435 598 I N 0.542 121.087 120.570 -0.041 0.000 2.163 598 I HA -0.358 3.813 4.170 0.002 0.000 0.243 598 I C 2.762 178.860 176.117 -0.031 0.000 1.085 598 I CA 1.448 62.724 61.300 -0.041 0.000 1.347 598 I CB -0.295 37.679 38.000 -0.043 0.000 1.044 598 I HN 0.039 nan 8.210 nan 0.000 0.408 599 K N 0.806 121.192 120.400 -0.023 0.000 2.009 599 K HA -0.237 4.084 4.320 0.002 0.000 0.210 599 K C 2.465 179.056 176.600 -0.015 0.000 1.049 599 K CA 2.061 58.338 56.287 -0.016 0.000 0.929 599 K CB -0.510 31.984 32.500 -0.011 0.000 0.714 599 K HN 0.347 nan 8.250 nan 0.000 0.440 600 K N 0.365 120.756 120.400 -0.016 0.000 2.097 600 K HA 0.053 4.374 4.320 0.002 0.000 0.206 600 K C 2.225 178.817 176.600 -0.014 0.000 1.049 600 K CA 1.784 58.063 56.287 -0.013 0.000 0.933 600 K CB -0.685 31.807 32.500 -0.013 0.000 0.717 600 K HN 0.578 nan 8.250 nan 0.000 0.442 601 L N -0.520 120.692 121.223 -0.019 0.000 2.554 601 L HA 0.269 4.610 4.340 0.002 0.000 0.226 601 L C 1.642 178.498 176.870 -0.023 0.000 1.137 601 L CA 0.629 55.457 54.840 -0.020 0.000 0.863 601 L CB -0.331 41.714 42.059 -0.023 0.000 0.985 601 L HN 0.643 nan 8.230 nan 0.000 0.451 602 G N 1.128 109.915 108.800 -0.023 0.000 2.221 602 G HA2 -0.279 3.682 3.960 0.002 0.000 0.265 602 G HA3 -0.279 3.682 3.960 0.002 0.000 0.265 602 G C 0.191 175.070 174.900 -0.034 0.000 1.041 602 G CA -0.179 44.907 45.100 -0.022 0.000 0.807 602 G HN 0.248 nan 8.290 nan 0.000 0.502 603 L N 0.939 122.132 121.223 -0.049 0.000 2.453 603 L HA 0.541 4.882 4.340 0.002 0.000 0.272 603 L C 1.213 178.037 176.870 -0.077 0.000 1.182 603 L CA 0.683 55.476 54.840 -0.079 0.000 0.858 603 L CB 0.605 42.604 42.059 -0.100 0.000 1.120 603 L HN 0.519 nan 8.230 nan 0.000 0.474 607 Y N 1.081 121.430 120.300 0.082 0.000 2.487 607 Y HA 0.571 5.121 4.550 0.001 0.000 0.337 607 Y C -1.749 174.255 175.900 0.174 0.000 1.076 607 Y CA -2.015 56.160 58.100 0.125 0.000 1.115 607 Y CB 0.919 39.492 38.460 0.188 0.000 1.235 607 Y HN 0.336 nan 8.280 nan 0.000 0.468 608 P HA -0.023 nan 4.420 nan 0.000 0.269 608 P C -0.549 176.914 177.300 0.271 0.000 1.215 608 P CA -0.353 62.910 63.100 0.273 0.000 0.780 608 P CB 0.490 32.333 31.700 0.238 0.000 0.898 609 E N 1.347 121.659 120.200 0.185 0.000 2.652 609 E HA 0.053 4.404 4.350 0.002 0.000 0.255 609 E C 1.095 177.791 176.600 0.160 0.000 0.952 609 E CA 1.076 57.566 56.400 0.150 0.000 0.947 609 E CB -0.559 29.202 29.700 0.102 0.000 0.912 609 E HN 0.758 nan 8.360 nan 0.000 0.489 610 G N 3.625 112.509 108.800 0.140 0.000 2.199 610 G HA2 -0.392 3.569 3.960 0.002 0.000 0.254 610 G HA3 -0.392 3.569 3.960 0.002 0.000 0.254 610 G C 0.457 175.431 174.900 0.125 0.000 0.982 610 G CA 0.489 45.652 45.100 0.104 0.000 0.632 610 G HN 0.713 nan 8.290 nan 0.000 0.529 611 Y N 1.129 121.484 120.300 0.091 0.000 2.133 611 Y HA 0.212 4.763 4.550 0.001 0.000 0.287 611 Y C 2.729 178.659 175.900 0.049 0.000 1.134 611 Y CA 2.232 60.398 58.100 0.109 0.000 1.133 611 Y CB -0.395 38.212 38.460 0.244 0.000 0.987 611 Y HN 0.259 nan 8.280 nan 0.000 0.502 612 L N 0.178 121.380 121.223 -0.036 0.000 2.083 612 L HA -0.206 4.135 4.340 0.002 0.000 0.209 612 L C 2.513 179.283 176.870 -0.168 0.000 1.083 612 L CA 1.914 56.634 54.840 -0.201 0.000 0.752 612 L CB -0.640 41.308 42.059 -0.185 0.000 0.899 612 L HN 0.338 nan 8.230 nan 0.000 0.433 613 E N 0.538 120.686 120.200 -0.087 0.000 2.077 613 E HA -0.238 4.113 4.350 0.002 0.000 0.193 613 E C 2.229 178.777 176.600 -0.086 0.000 0.989 613 E CA 1.213 57.576 56.400 -0.062 0.000 0.800 613 E CB 0.029 29.716 29.700 -0.022 0.000 0.746 613 E HN 0.448 nan 8.360 nan 0.000 0.452 614 A N 1.049 123.799 122.820 -0.116 0.000 1.902 614 A HA -0.128 4.193 4.320 0.002 0.000 0.217 614 A C 2.204 179.697 177.584 -0.153 0.000 1.181 614 A CA 1.024 52.990 52.037 -0.119 0.000 0.623 614 A CB -0.598 18.337 19.000 -0.109 0.000 0.818 614 A HN 0.317 nan 8.150 nan 0.000 0.443 615 L N -0.894 120.174 121.223 -0.258 0.000 2.093 615 L HA -0.181 4.160 4.340 0.002 0.000 0.208 615 L C 3.052 179.871 176.870 -0.084 0.000 1.085 615 L CA 1.023 55.737 54.840 -0.210 0.000 0.755 615 L CB -0.565 41.306 42.059 -0.312 0.000 0.904 615 L HN 0.460 nan 8.230 nan 0.000 0.435 616 A N -0.111 122.664 122.820 -0.074 0.000 1.969 616 A HA -0.156 4.165 4.320 0.002 0.000 0.218 616 A C 1.898 179.537 177.584 0.093 0.000 1.169 616 A CA 1.479 53.520 52.037 0.006 0.000 0.635 616 A CB -0.345 18.646 19.000 -0.015 0.000 0.810 616 A HN 0.427 nan 8.150 nan 0.000 0.445 617 N N -0.125 118.575 118.700 0.001 0.000 2.353 617 N HA 0.124 4.865 4.740 0.002 0.000 0.185 617 N C 0.714 176.152 175.510 -0.119 0.000 1.098 617 N CA 0.781 53.784 53.050 -0.077 0.000 0.872 617 N CB 0.010 38.448 38.487 -0.082 0.000 0.970 617 N HN 0.365 nan 8.380 nan 0.000 0.467 618 A N 2.071 124.881 122.820 -0.016 0.000 3.029 618 A HA 0.087 4.408 4.320 0.002 0.000 0.251 618 A C 0.127 177.756 177.584 0.075 0.000 1.749 618 A CA -0.119 51.913 52.037 -0.008 0.000 1.386 618 A CB -1.027 17.966 19.000 -0.011 0.000 1.043 618 A HN 0.415 nan 8.150 nan 0.000 0.638 619 H N 0.000 119.054 119.070 -0.026 0.000 2.539 619 H HA 0.000 4.557 4.556 0.002 0.000 0.296 619 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 619 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 619 H HN 0.000 nan 8.280 nan 0.000 0.496