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 3clz_1_D DATA FIRST_RESID 416 DATA SEQUENCE NHYGPIPGIP VGTMWRFRVQ VSESGVHRPH VAGIHGRSND GAYSLVLAGG DATA SEQUENCE YEDDVDHGNF FTYTGSGGRD LSGNKRTAEQ SCDQKLTNTN RALALNCFAP DATA SEQUENCE INDQEGAEAK DWRSGKPVRV VRNVKGGKNS KYAPAEGNRY DGIYKVVKYW DATA SEQUENCE PEKGKSGFLV WRYLLRRDDD EPGPWTKEGK DRIKKLGLTM QYPEGYLEAL DATA SEQUENCE ANAHHHHHH 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 416 N HA 0.000 nan 4.740 nan 0.000 0.220 416 N C 0.000 175.088 175.510 -0.704 0.000 1.280 416 N CA 0.000 52.673 53.050 -0.628 0.000 0.885 416 N CB 0.000 38.343 38.487 -0.241 0.000 1.341 417 H N 1.053 119.826 119.070 -0.496 0.000 3.004 417 H HA 0.265 4.819 4.556 -0.003 0.000 0.316 417 H C -0.839 174.341 175.328 -0.246 0.000 1.014 417 H CA 0.627 56.511 56.048 -0.274 0.000 1.454 417 H CB 0.033 29.713 29.762 -0.136 0.000 1.472 417 H HN 0.189 nan 8.280 nan 0.000 0.571 418 Y N 3.731 123.742 120.300 -0.481 0.000 2.310 418 Y HA 0.411 4.959 4.550 -0.003 0.000 0.326 418 Y C 1.200 176.809 175.900 -0.484 0.000 1.151 418 Y CA 0.687 58.626 58.100 -0.269 0.000 1.195 418 Y CB 1.442 39.841 38.460 -0.102 0.000 1.210 418 Y HN 1.101 nan 8.280 nan 0.000 0.483 419 G N 3.073 111.930 108.800 0.095 0.000 2.685 419 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.387 419 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.387 419 G C -3.120 171.949 174.900 0.281 0.000 1.324 419 G CA -1.544 43.648 45.100 0.153 0.000 0.878 419 G HN 0.461 nan 8.290 nan 0.000 0.527 420 P HA 0.405 nan 4.420 nan 0.000 0.269 420 P C 0.228 177.650 177.300 0.202 0.000 1.215 420 P CA -0.401 62.844 63.100 0.243 0.000 0.780 420 P CB 0.411 32.252 31.700 0.236 0.000 0.898 421 I N 3.400 123.982 120.570 0.019 0.000 2.352 421 I HA 0.193 4.361 4.170 -0.003 0.000 0.290 421 I C -1.995 174.098 176.117 -0.039 0.000 1.036 421 I CA -2.915 58.335 61.300 -0.083 0.000 1.336 421 I CB -0.051 37.879 38.000 -0.118 0.000 1.407 421 I HN 0.149 nan 8.210 nan 0.000 0.497 422 P HA 0.099 nan 4.420 nan 0.000 0.261 422 P C 0.943 178.239 177.300 -0.007 0.000 1.173 422 P CA 0.732 63.824 63.100 -0.014 0.000 0.760 422 P CB 0.505 32.185 31.700 -0.033 0.000 0.783 423 G N 2.567 111.377 108.800 0.016 0.000 2.205 423 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.261 423 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.261 423 G C 0.127 175.048 174.900 0.035 0.000 0.980 423 G CA -0.208 44.904 45.100 0.021 0.000 0.632 423 G HN 0.521 nan 8.290 nan 0.000 0.533 424 I N 3.230 123.826 120.570 0.044 0.000 2.388 424 I HA 0.316 4.484 4.170 -0.003 0.000 0.281 424 I C -1.923 174.270 176.117 0.127 0.000 1.046 424 I CA -2.146 59.196 61.300 0.069 0.000 1.187 424 I CB 1.703 39.743 38.000 0.065 0.000 1.351 424 I HN -0.066 nan 8.210 nan 0.000 0.472 425 P HA 0.173 nan 4.420 nan 0.000 0.279 425 P C -0.089 177.374 177.300 0.272 0.000 1.252 425 P CA -0.333 62.868 63.100 0.169 0.000 0.811 425 P CB 1.097 32.840 31.700 0.072 0.000 1.035 426 V N 1.384 121.436 119.914 0.230 0.000 2.681 426 V HA 0.197 4.315 4.120 -0.003 0.000 0.306 426 V C 1.787 177.891 176.094 0.018 0.000 1.077 426 V CA 2.228 64.560 62.300 0.053 0.000 1.224 426 V CB -0.635 31.125 31.823 -0.105 0.000 0.879 426 V HN 1.117 nan 8.190 nan 0.000 0.494 427 G N 3.451 112.256 108.800 0.009 0.000 2.218 427 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.216 427 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.216 427 G C 0.301 175.143 174.900 -0.098 0.000 0.994 427 G CA -0.042 45.037 45.100 -0.035 0.000 0.637 427 G HN 0.769 nan 8.290 nan 0.000 0.505 428 T N 2.051 116.529 114.554 -0.127 0.000 2.934 428 T HA 0.482 4.830 4.350 -0.003 0.000 0.306 428 T C 0.471 174.748 174.700 -0.706 0.000 1.042 428 T CA 0.778 62.632 62.100 -0.411 0.000 1.145 428 T CB 0.660 69.264 68.868 -0.440 0.000 0.982 428 T HN 0.338 nan 8.240 nan 0.000 0.544 429 M N 3.176 122.285 119.600 -0.819 0.000 2.464 429 M HA 0.493 4.971 4.480 -0.003 0.000 0.308 429 M C -1.064 174.766 176.300 -0.785 0.000 1.127 429 M CA -0.591 54.329 55.300 -0.634 0.000 0.913 429 M CB 2.323 34.723 32.600 -0.332 0.000 1.689 429 M HN 0.528 nan 8.290 nan 0.000 0.445 430 W N 0.869 122.089 121.300 -0.133 0.000 2.883 430 W HA 0.392 5.050 4.660 -0.003 0.000 0.335 430 W C 0.432 176.785 176.519 -0.277 0.000 1.083 430 W CA -0.806 56.427 57.345 -0.187 0.000 1.233 430 W CB 1.547 30.947 29.460 -0.100 0.000 1.412 430 W HN 0.686 nan 8.180 nan 0.000 0.490 431 R N 1.423 121.790 120.500 -0.222 0.000 2.081 431 R HA -0.017 4.322 4.340 -0.003 0.000 0.235 431 R C -0.075 175.869 176.300 -0.594 0.000 1.131 431 R CA 1.566 57.346 56.100 -0.534 0.000 0.960 431 R CB -0.264 29.555 30.300 -0.800 0.000 0.856 431 R HN 0.238 nan 8.270 nan 0.000 0.436 432 F N -0.390 119.535 119.950 -0.041 0.000 2.551 432 F HA 0.455 4.980 4.527 -0.003 0.000 0.316 432 F C 1.079 176.824 175.800 -0.091 0.000 1.089 432 F CA -1.166 56.793 58.000 -0.069 0.000 0.915 432 F CB 1.509 40.440 39.000 -0.116 0.000 1.186 432 F HN -0.295 nan 8.300 nan 0.000 0.456 433 R N 0.726 121.294 120.500 0.113 0.000 2.153 433 R HA -0.155 4.183 4.340 -0.003 0.000 0.252 433 R C 2.122 178.314 176.300 -0.181 0.000 1.158 433 R CA 1.428 57.514 56.100 -0.022 0.000 0.975 433 R CB -0.822 29.492 30.300 0.023 0.000 0.871 433 R HN 0.593 nan 8.270 nan 0.000 0.450 434 V N 1.408 121.188 119.914 -0.223 0.000 2.392 434 V HA -0.296 3.822 4.120 -0.003 0.000 0.249 434 V C 2.035 177.921 176.094 -0.346 0.000 1.059 434 V CA 1.901 63.913 62.300 -0.480 0.000 1.051 434 V CB -0.167 31.419 31.823 -0.395 0.000 0.658 434 V HN 0.407 nan 8.190 nan 0.000 0.455 435 Q N -0.830 118.844 119.800 -0.210 0.000 2.123 435 Q HA -0.104 4.234 4.340 -0.003 0.000 0.199 435 Q C 2.196 177.802 176.000 -0.658 0.000 0.966 435 Q CA 1.732 57.388 55.803 -0.244 0.000 0.845 435 Q CB -0.200 28.538 28.738 -0.001 0.000 0.907 435 Q HN 0.633 nan 8.270 nan 0.000 0.439 436 V N 0.619 120.073 119.914 -0.767 0.000 2.392 436 V HA -0.268 3.850 4.120 -0.003 0.000 0.249 436 V C 2.089 177.818 176.094 -0.607 0.000 1.059 436 V CA 1.974 63.631 62.300 -1.072 0.000 1.051 436 V CB -0.583 30.856 31.823 -0.641 0.000 0.658 436 V HN 0.282 nan 8.190 nan 0.000 0.455 437 S N -0.227 115.240 115.700 -0.389 0.000 2.355 437 S HA -0.200 4.268 4.470 -0.003 0.000 0.222 437 S C 1.940 176.419 174.600 -0.202 0.000 1.031 437 S CA 1.481 59.535 58.200 -0.244 0.000 0.993 437 S CB -0.315 62.769 63.200 -0.192 0.000 0.859 437 S HN 0.683 nan 8.310 nan 0.000 0.453 438 E N 1.431 121.509 120.200 -0.204 0.000 2.130 438 E HA -0.150 4.198 4.350 -0.003 0.000 0.196 438 E C 2.293 178.821 176.600 -0.120 0.000 0.998 438 E CA 1.429 57.755 56.400 -0.124 0.000 0.806 438 E CB -0.196 29.448 29.700 -0.093 0.000 0.738 438 E HN 0.625 nan 8.360 nan 0.000 0.459 439 S N -1.159 114.426 115.700 -0.192 0.000 2.453 439 S HA 0.021 4.489 4.470 -0.003 0.000 0.231 439 S C 1.763 176.293 174.600 -0.116 0.000 1.005 439 S CA 0.797 58.931 58.200 -0.111 0.000 0.949 439 S CB 0.259 63.393 63.200 -0.110 0.000 0.774 439 S HN 0.431 nan 8.310 nan 0.000 0.510 440 G N -0.067 108.640 108.800 -0.155 0.000 2.234 440 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.235 440 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.235 440 G C 0.818 175.655 174.900 -0.106 0.000 0.997 440 G CA 0.195 45.223 45.100 -0.120 0.000 0.623 440 G HN 0.612 nan 8.290 nan 0.000 0.514 441 V N 0.047 119.865 119.914 -0.161 0.000 2.427 441 V HA 0.101 4.219 4.120 -0.003 0.000 0.248 441 V C 1.073 177.181 176.094 0.024 0.000 1.051 441 V CA 2.409 64.632 62.300 -0.128 0.000 1.048 441 V CB -0.165 31.515 31.823 -0.238 0.000 0.666 441 V HN 0.711 nan 8.190 nan 0.000 0.456 442 H N -1.210 117.763 119.070 -0.161 0.000 3.239 442 H HA 0.413 4.968 4.556 -0.003 0.000 0.320 442 H C 0.940 176.191 175.328 -0.127 0.000 1.074 442 H CA -0.526 55.477 56.048 -0.075 0.000 1.553 442 H CB 0.648 30.374 29.762 -0.061 0.000 1.752 442 H HN -0.065 nan 8.280 nan 0.000 0.513 443 R N 2.766 123.020 120.500 -0.409 0.000 2.081 443 R HA 0.003 4.342 4.340 -0.003 0.000 0.235 443 R C -1.410 174.662 176.300 -0.379 0.000 1.131 443 R CA 0.465 56.315 56.100 -0.416 0.000 0.960 443 R CB -1.010 28.973 30.300 -0.529 0.000 0.856 443 R HN 0.436 nan 8.270 nan 0.000 0.436 444 P HA -0.049 nan 4.420 nan 0.000 0.268 444 P C -0.237 177.063 177.300 -0.000 0.000 1.204 444 P CA 0.793 63.722 63.100 -0.285 0.000 0.768 444 P CB 0.383 31.908 31.700 -0.290 0.000 0.842 445 H N 0.814 119.815 119.070 -0.116 0.000 2.512 445 H HA 0.014 4.568 4.556 -0.003 0.000 0.279 445 H C 1.054 176.387 175.328 0.008 0.000 0.999 445 H CA 0.549 56.567 56.048 -0.050 0.000 1.283 445 H CB 0.516 30.244 29.762 -0.056 0.000 1.421 445 H HN 0.155 nan 8.280 nan 0.000 0.554 446 V N -0.124 119.876 119.914 0.143 0.000 3.102 446 V HA 0.204 4.322 4.120 -0.003 0.000 0.225 446 V C 0.859 177.037 176.094 0.140 0.000 1.301 446 V CA 0.375 62.746 62.300 0.119 0.000 1.308 446 V CB 0.201 32.075 31.823 0.085 0.000 1.129 446 V HN 0.278 nan 8.190 nan 0.000 0.502 447 A N 0.888 123.783 122.820 0.126 0.000 2.561 447 A HA 0.362 4.680 4.320 -0.003 0.000 0.234 447 A C 1.708 179.451 177.584 0.265 0.000 1.055 447 A CA 0.809 52.940 52.037 0.156 0.000 0.756 447 A CB -0.077 18.985 19.000 0.102 0.000 0.986 447 A HN 0.532 nan 8.150 nan 0.000 0.505 448 G N 1.375 110.310 108.800 0.225 0.000 2.421 448 G HA2 0.037 3.995 3.960 -0.003 0.000 0.216 448 G HA3 0.037 3.995 3.960 -0.003 0.000 0.216 448 G C 0.522 175.591 174.900 0.281 0.000 1.171 448 G CA 0.922 46.165 45.100 0.238 0.000 0.775 448 G HN 0.688 nan 8.290 nan 0.000 0.543 449 I N -0.626 120.094 120.570 0.251 0.000 2.474 449 I HA 0.276 4.444 4.170 -0.003 0.000 0.294 449 I C -0.607 175.656 176.117 0.242 0.000 1.005 449 I CA -0.809 60.614 61.300 0.206 0.000 1.113 449 I CB 2.261 40.291 38.000 0.051 0.000 1.289 449 I HN 0.096 nan 8.210 nan 0.000 0.436 450 H N 5.091 124.235 119.070 0.124 0.000 2.556 450 H HA 0.690 5.244 4.556 -0.003 0.000 0.310 450 H C -0.528 174.764 175.328 -0.060 0.000 1.057 450 H CA -0.536 55.519 56.048 0.010 0.000 1.264 450 H CB 1.132 30.879 29.762 -0.024 0.000 1.404 450 H HN 0.824 nan 8.280 nan 0.000 0.462 451 G N 4.360 113.102 108.800 -0.095 0.000 2.632 451 G HA2 0.276 4.234 3.960 -0.003 0.000 0.292 451 G HA3 0.276 4.234 3.960 -0.003 0.000 0.292 451 G C -1.574 173.226 174.900 -0.166 0.000 1.465 451 G CA -0.968 43.889 45.100 -0.405 0.000 0.824 451 G HN 0.591 nan 8.290 nan 0.000 0.509 452 R N 0.388 120.767 120.500 -0.200 0.000 2.514 452 R HA 0.426 4.764 4.340 -0.003 0.000 0.301 452 R C 1.269 177.522 176.300 -0.079 0.000 0.962 452 R CA -0.207 55.861 56.100 -0.053 0.000 0.882 452 R CB 1.805 32.128 30.300 0.039 0.000 1.143 452 R HN 0.630 nan 8.270 nan 0.000 0.452 453 S N 1.156 116.823 115.700 -0.054 0.000 2.555 453 S HA -0.072 4.396 4.470 -0.003 0.000 0.230 453 S C 0.632 175.202 174.600 -0.050 0.000 0.978 453 S CA 0.714 58.875 58.200 -0.065 0.000 0.934 453 S CB -0.172 62.995 63.200 -0.055 0.000 0.766 453 S HN 0.660 nan 8.310 nan 0.000 0.533 454 N N 0.361 119.045 118.700 -0.026 0.000 2.177 454 N HA 0.223 4.961 4.740 -0.003 0.000 0.218 454 N C 0.472 175.987 175.510 0.009 0.000 1.182 454 N CA 0.232 53.276 53.050 -0.011 0.000 0.882 454 N CB 0.613 39.099 38.487 -0.001 0.000 1.052 454 N HN 0.321 nan 8.380 nan 0.000 0.519 455 D N -0.469 119.938 120.400 0.010 0.000 3.137 455 D HA 0.345 4.983 4.640 -0.003 0.000 0.236 455 D C 0.556 176.892 176.300 0.060 0.000 1.557 455 D CA 0.767 54.808 54.000 0.067 0.000 1.305 455 D CB 0.547 41.424 40.800 0.128 0.000 1.065 455 D HN 0.118 nan 8.370 nan 0.000 0.290 456 G N -0.564 108.206 108.800 -0.051 0.000 2.317 456 G HA2 0.529 4.487 3.960 -0.003 0.000 0.293 456 G HA3 0.529 4.487 3.960 -0.003 0.000 0.293 456 G C -1.660 172.941 174.900 -0.499 0.000 1.287 456 G CA -0.026 45.008 45.100 -0.110 0.000 0.850 456 G HN 0.459 nan 8.290 nan 0.000 0.515 457 A N -0.996 121.573 122.820 -0.418 0.000 2.305 457 A HA 0.753 5.071 4.320 -0.003 0.000 0.322 457 A C -0.029 177.216 177.584 -0.564 0.000 1.187 457 A CA -0.508 51.175 52.037 -0.590 0.000 0.825 457 A CB 0.711 19.538 19.000 -0.289 0.000 1.164 457 A HN 0.875 nan 8.150 nan 0.000 0.498 458 Y N 1.388 121.567 120.300 -0.202 0.000 2.503 458 Y HA 0.254 4.802 4.550 -0.003 0.000 0.277 458 Y C 1.140 177.059 175.900 0.032 0.000 1.102 458 Y CA 0.526 58.509 58.100 -0.195 0.000 1.261 458 Y CB 0.139 38.363 38.460 -0.393 0.000 1.096 458 Y HN 0.765 nan 8.280 nan 0.000 0.546 459 S N -0.010 115.812 115.700 0.202 0.000 2.595 459 S HA 0.699 5.167 4.470 -0.003 0.000 0.270 459 S C -1.487 173.240 174.600 0.210 0.000 1.145 459 S CA -0.982 57.377 58.200 0.265 0.000 0.825 459 S CB 1.680 65.137 63.200 0.428 0.000 1.107 459 S HN 0.241 nan 8.310 nan 0.000 0.461 460 L N -1.697 119.521 121.223 -0.007 0.000 2.600 460 L HA 1.008 5.347 4.340 -0.003 0.000 0.257 460 L C -1.690 174.936 176.870 -0.408 0.000 1.048 460 L CA -0.969 53.729 54.840 -0.237 0.000 0.869 460 L CB 1.225 43.012 42.059 -0.454 0.000 1.482 460 L HN 0.611 nan 8.230 nan 0.000 0.408 461 V N 1.747 121.452 119.914 -0.348 0.000 2.531 461 V HA 0.524 4.642 4.120 -0.003 0.000 0.301 461 V C -0.463 175.609 176.094 -0.036 0.000 1.034 461 V CA -0.378 61.773 62.300 -0.249 0.000 0.865 461 V CB 1.712 33.381 31.823 -0.257 0.000 0.995 461 V HN 0.684 nan 8.190 nan 0.000 0.424 462 L N 4.369 125.524 121.223 -0.114 0.000 2.255 462 L HA 0.678 5.016 4.340 -0.003 0.000 0.289 462 L C 0.696 177.536 176.870 -0.051 0.000 1.046 462 L CA 0.081 54.881 54.840 -0.066 0.000 0.816 462 L CB 1.327 43.208 42.059 -0.297 0.000 1.197 462 L HN 0.798 nan 8.230 nan 0.000 0.427 463 A N 2.370 125.193 122.820 0.004 0.000 2.592 463 A HA 0.508 4.826 4.320 -0.003 0.000 0.290 463 A C 1.178 178.768 177.584 0.011 0.000 0.998 463 A CA 0.201 52.242 52.037 0.005 0.000 0.983 463 A CB 0.228 19.245 19.000 0.028 0.000 1.240 463 A HN 0.871 nan 8.150 nan 0.000 0.535 464 G N -0.733 108.068 108.800 0.003 0.000 2.233 464 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.270 464 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.270 464 G C 1.187 176.098 174.900 0.018 0.000 1.011 464 G CA 0.767 45.869 45.100 0.002 0.000 0.762 464 G HN 1.419 nan 8.290 nan 0.000 0.511 465 G N -1.228 107.610 108.800 0.063 0.000 2.448 465 G HA2 0.245 4.203 3.960 -0.003 0.000 0.218 465 G HA3 0.245 4.203 3.960 -0.003 0.000 0.218 465 G C 0.399 175.254 174.900 -0.075 0.000 1.135 465 G CA 0.744 45.865 45.100 0.035 0.000 0.784 465 G HN 0.499 nan 8.290 nan 0.000 0.543 466 Y N 0.317 120.569 120.300 -0.079 0.000 2.350 466 Y HA 0.256 4.804 4.550 -0.003 0.000 0.338 466 Y C 1.282 177.144 175.900 -0.063 0.000 0.961 466 Y CA -1.541 56.512 58.100 -0.079 0.000 1.100 466 Y CB 1.635 40.015 38.460 -0.133 0.000 1.179 466 Y HN 0.179 nan 8.280 nan 0.000 0.454 467 E N 0.679 120.912 120.200 0.055 0.000 2.338 467 E HA -0.185 4.163 4.350 -0.003 0.000 0.197 467 E C -0.092 176.539 176.600 0.052 0.000 1.007 467 E CA 1.502 57.923 56.400 0.035 0.000 0.849 467 E CB 0.129 29.839 29.700 0.017 0.000 0.774 467 E HN 0.682 nan 8.360 nan 0.000 0.506 468 D N 1.477 121.924 120.400 0.077 0.000 2.347 468 D HA -0.012 4.626 4.640 -0.003 0.000 0.213 468 D C -0.282 176.047 176.300 0.048 0.000 0.985 468 D CA 0.310 54.347 54.000 0.063 0.000 0.879 468 D CB -0.133 40.704 40.800 0.062 0.000 0.919 468 D HN 0.140 nan 8.370 nan 0.000 0.526 469 D N 0.771 121.189 120.400 0.030 0.000 2.493 469 D HA 0.049 4.687 4.640 -0.003 0.000 0.240 469 D C -0.001 176.318 176.300 0.032 0.000 1.142 469 D CA 0.240 54.252 54.000 0.020 0.000 0.872 469 D CB 1.597 42.385 40.800 -0.019 0.000 1.173 469 D HN -0.150 nan 8.370 nan 0.000 0.467 470 V N 2.133 122.084 119.914 0.062 0.000 2.482 470 V HA 0.304 4.422 4.120 -0.003 0.000 0.295 470 V C -1.425 174.600 176.094 -0.116 0.000 1.026 470 V CA -0.811 61.469 62.300 -0.034 0.000 0.856 470 V CB 2.085 33.908 31.823 0.001 0.000 1.001 470 V HN 0.309 nan 8.190 nan 0.000 0.424 471 D N 4.487 124.727 120.400 -0.266 0.000 2.329 471 D HA 0.435 5.073 4.640 -0.003 0.000 0.232 471 D C 0.223 176.210 176.300 -0.521 0.000 1.088 471 D CA -0.101 53.724 54.000 -0.291 0.000 0.835 471 D CB 0.881 41.536 40.800 -0.241 0.000 1.078 471 D HN 0.715 nan 8.370 nan 0.000 0.495 472 H N 2.980 121.820 119.070 -0.382 0.000 2.486 472 H HA 0.290 4.844 4.556 -0.003 0.000 0.284 472 H C 1.471 176.156 175.328 -1.072 0.000 1.103 472 H CA 0.313 55.968 56.048 -0.656 0.000 1.089 472 H CB 0.754 29.820 29.762 -1.161 0.000 1.603 472 H HN 0.700 nan 8.280 nan 0.000 0.557 473 G N 1.925 109.968 108.800 -1.262 0.000 4.026 473 G HA2 -0.420 3.539 3.960 -0.003 0.000 0.309 473 G HA3 -0.420 3.539 3.960 -0.003 0.000 0.309 473 G C 1.342 175.992 174.900 -0.417 0.000 1.411 473 G CA 0.354 44.382 45.100 -1.787 0.000 1.037 473 G HN 0.443 nan 8.290 nan 0.000 0.687 474 N N 1.096 119.737 118.700 -0.097 0.000 2.364 474 N HA 0.061 4.799 4.740 -0.003 0.000 0.183 474 N C 0.690 176.465 175.510 0.443 0.000 1.022 474 N CA 1.673 54.907 53.050 0.307 0.000 0.883 474 N CB -0.085 38.592 38.487 0.317 0.000 0.965 474 N HN 0.639 nan 8.380 nan 0.000 0.438 475 F N -1.003 119.094 119.950 0.245 0.000 2.662 475 F HA 0.619 5.144 4.527 -0.003 0.000 0.312 475 F C -1.212 174.772 175.800 0.306 0.000 1.113 475 F CA -1.495 56.631 58.000 0.209 0.000 0.951 475 F CB 0.919 39.947 39.000 0.046 0.000 1.344 475 F HN -0.173 nan 8.300 nan 0.000 0.462 476 F N -1.837 118.248 119.950 0.226 0.000 2.693 476 F HA 0.748 5.273 4.527 -0.003 0.000 0.309 476 F C -1.550 174.393 175.800 0.238 0.000 1.129 476 F CA -1.195 56.858 58.000 0.090 0.000 0.948 476 F CB 1.556 40.507 39.000 -0.083 0.000 1.315 476 F HN 0.546 nan 8.300 nan 0.000 0.447 477 T N 2.158 116.964 114.554 0.419 0.000 2.756 477 T HA 0.332 4.680 4.350 -0.003 0.000 0.290 477 T C -1.555 173.383 174.700 0.397 0.000 0.985 477 T CA -0.257 62.048 62.100 0.343 0.000 0.955 477 T CB 0.287 69.359 68.868 0.339 0.000 0.930 477 T HN 0.580 nan 8.240 nan 0.000 0.451 478 Y N 2.570 123.022 120.300 0.253 0.000 2.376 478 Y HA 0.495 5.043 4.550 -0.003 0.000 0.325 478 Y C 0.446 176.437 175.900 0.153 0.000 1.199 478 Y CA -0.634 57.611 58.100 0.241 0.000 1.206 478 Y CB 1.165 39.770 38.460 0.241 0.000 1.229 478 Y HN 0.521 nan 8.280 nan 0.000 0.480 479 T N 4.011 118.302 114.554 -0.437 0.000 2.824 479 T HA 0.485 4.833 4.350 -0.003 0.000 0.280 479 T C 0.346 174.792 174.700 -0.424 0.000 0.995 479 T CA -0.358 61.564 62.100 -0.296 0.000 1.009 479 T CB 1.108 69.802 68.868 -0.289 0.000 0.955 479 T HN 0.979 nan 8.240 nan 0.000 0.452 480 G N 1.981 110.786 108.800 0.008 0.000 2.771 480 G HA2 0.352 4.310 3.960 -0.003 0.000 0.242 480 G HA3 0.352 4.310 3.960 -0.003 0.000 0.242 480 G C 0.399 175.105 174.900 -0.323 0.000 1.233 480 G CA -0.411 44.690 45.100 0.003 0.000 0.858 480 G HN 0.877 nan 8.290 nan 0.000 0.591 481 S N -0.769 114.819 115.700 -0.187 0.000 2.730 481 S HA 0.831 5.299 4.470 -0.003 0.000 0.284 481 S C 0.826 175.486 174.600 0.100 0.000 1.153 481 S CA 0.486 58.614 58.200 -0.120 0.000 0.995 481 S CB 1.162 64.344 63.200 -0.029 0.000 1.058 481 S HN 2.592 nan 8.310 nan 0.000 0.552 482 G N 0.208 109.133 108.800 0.209 0.000 2.598 482 G HA2 0.296 4.254 3.960 -0.003 0.000 0.244 482 G HA3 0.296 4.254 3.960 -0.003 0.000 0.244 482 G C 0.819 175.806 174.900 0.146 0.000 1.302 482 G CA 0.424 45.611 45.100 0.144 0.000 0.903 482 G HN 2.545 nan 8.290 nan 0.000 0.575 483 G N -1.428 107.415 108.800 0.072 0.000 2.160 483 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.251 483 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.251 483 G C 0.311 175.174 174.900 -0.061 0.000 1.008 483 G CA 1.796 46.904 45.100 0.012 0.000 0.724 483 G HN 1.102 nan 8.290 nan 0.000 0.514 484 R N -0.527 119.951 120.500 -0.037 0.000 2.744 484 R HA 0.480 4.818 4.340 -0.003 0.000 0.279 484 R C -1.444 174.820 176.300 -0.059 0.000 0.977 484 R CA -0.985 55.078 56.100 -0.062 0.000 0.906 484 R CB 1.348 31.627 30.300 -0.035 0.000 1.197 484 R HN 0.118 nan 8.270 nan 0.000 0.463 485 D N 2.877 123.236 120.400 -0.070 0.000 2.380 485 D HA 0.124 4.762 4.640 -0.003 0.000 0.230 485 D C 0.260 176.540 176.300 -0.035 0.000 1.154 485 D CA -0.166 53.804 54.000 -0.050 0.000 0.859 485 D CB 0.880 41.647 40.800 -0.054 0.000 1.045 485 D HN 0.446 nan 8.370 nan 0.000 0.495 486 L N 2.300 123.510 121.223 -0.022 0.000 2.653 486 L HA 0.158 4.497 4.340 -0.003 0.000 0.231 486 L C 0.728 177.591 176.870 -0.013 0.000 1.153 486 L CA -0.328 54.502 54.840 -0.015 0.000 0.933 486 L CB -0.204 41.851 42.059 -0.006 0.000 1.175 486 L HN 0.205 nan 8.230 nan 0.000 0.473 487 S N 0.850 116.541 115.700 -0.015 0.000 2.571 487 S HA 0.124 4.593 4.470 -0.003 0.000 0.298 487 S C 1.320 175.914 174.600 -0.010 0.000 1.280 487 S CA 0.874 59.067 58.200 -0.012 0.000 1.052 487 S CB 0.397 63.589 63.200 -0.012 0.000 0.799 487 S HN 0.700 nan 8.310 nan 0.000 0.501 488 G N 2.359 111.155 108.800 -0.008 0.000 2.160 488 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.244 488 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.244 488 G C 0.172 175.068 174.900 -0.006 0.000 1.022 488 G CA 0.141 45.237 45.100 -0.007 0.000 0.741 488 G HN 1.062 nan 8.290 nan 0.000 0.508 489 N N -1.352 117.344 118.700 -0.006 0.000 2.756 489 N HA -0.161 4.577 4.740 -0.003 0.000 0.248 489 N C 0.398 175.906 175.510 -0.003 0.000 1.062 489 N CA 1.874 54.922 53.050 -0.004 0.000 0.696 489 N CB -0.900 37.584 38.487 -0.004 0.000 0.946 489 N HN 0.944 nan 8.380 nan 0.000 0.548 490 K N -0.110 120.287 120.400 -0.005 0.000 2.090 490 K HA 0.350 4.669 4.320 -0.003 0.000 0.250 490 K C 1.242 177.842 176.600 -0.001 0.000 1.004 490 K CA -0.616 55.667 56.287 -0.006 0.000 0.919 490 K CB 0.815 33.308 32.500 -0.012 0.000 1.045 490 K HN 0.083 nan 8.250 nan 0.000 0.471 491 R N -0.062 120.439 120.500 0.002 0.000 2.250 491 R HA 0.062 4.400 4.340 -0.003 0.000 0.194 491 R C 0.534 176.838 176.300 0.006 0.000 0.927 491 R CA 0.576 56.683 56.100 0.012 0.000 1.052 491 R CB 0.508 30.822 30.300 0.022 0.000 1.055 491 R HN 0.850 nan 8.270 nan 0.000 0.537 492 T N -1.900 112.643 114.554 -0.018 0.000 2.896 492 T HA 0.858 5.206 4.350 -0.003 0.000 0.297 492 T C -0.772 173.885 174.700 -0.072 0.000 1.108 492 T CA -0.639 61.426 62.100 -0.058 0.000 1.004 492 T CB 2.746 71.570 68.868 -0.073 0.000 1.159 492 T HN 0.152 nan 8.240 nan 0.000 0.499 493 A N 1.022 123.774 122.820 -0.114 0.000 2.564 493 A HA 0.728 5.046 4.320 -0.003 0.000 0.291 493 A C -1.116 176.389 177.584 -0.133 0.000 1.102 493 A CA -0.940 51.040 52.037 -0.096 0.000 0.660 493 A CB 0.962 19.920 19.000 -0.070 0.000 1.283 493 A HN 0.774 nan 8.150 nan 0.000 0.430 494 E N 1.172 121.316 120.200 -0.092 0.000 2.374 494 E HA 0.260 4.608 4.350 -0.003 0.000 0.260 494 E C -0.396 176.158 176.600 -0.075 0.000 1.101 494 E CA -0.446 55.906 56.400 -0.080 0.000 0.907 494 E CB 0.400 30.083 29.700 -0.029 0.000 1.014 494 E HN 0.500 nan 8.360 nan 0.000 0.427 495 Q N 0.640 120.417 119.800 -0.039 0.000 2.286 495 Q HA 0.035 4.373 4.340 -0.003 0.000 0.290 495 Q C 0.553 176.469 176.000 -0.140 0.000 1.049 495 Q CA 0.376 56.158 55.803 -0.036 0.000 0.923 495 Q CB 0.522 29.329 28.738 0.116 0.000 1.183 495 Q HN 0.593 nan 8.270 nan 0.000 0.383 496 S N -0.785 114.632 115.700 -0.472 0.000 2.820 496 S HA 0.249 4.717 4.470 -0.003 0.000 0.265 496 S C 0.396 174.205 174.600 -1.317 0.000 1.043 496 S CA -0.096 57.651 58.200 -0.755 0.000 1.245 496 S CB -0.278 62.751 63.200 -0.284 0.000 1.187 496 S HN 0.744 nan 8.310 nan 0.000 0.673 497 C N -0.105 118.509 119.300 -1.144 0.000 3.306 497 C HA 0.732 5.191 4.460 -0.003 0.000 0.335 497 C C -1.513 173.310 174.990 -0.279 0.000 1.382 497 C CA -1.039 57.551 59.018 -0.713 0.000 1.254 497 C CB 0.438 28.004 27.740 -0.290 0.000 1.555 497 C HN 0.173 nan 8.230 nan 0.000 0.463 498 D N 1.575 121.974 120.400 -0.002 0.000 2.414 498 D HA 0.286 4.924 4.640 -0.003 0.000 0.242 498 D C 0.179 176.545 176.300 0.109 0.000 1.129 498 D CA 0.636 54.705 54.000 0.114 0.000 0.885 498 D CB 0.662 41.546 40.800 0.141 0.000 1.198 498 D HN 0.594 nan 8.370 nan 0.000 0.437 499 Q N 1.126 121.029 119.800 0.170 0.000 2.382 499 Q HA 0.352 4.690 4.340 -0.003 0.000 0.229 499 Q C -0.136 176.068 176.000 0.339 0.000 1.006 499 Q CA -0.157 55.790 55.803 0.240 0.000 0.916 499 Q CB 1.118 30.040 28.738 0.307 0.000 1.235 499 Q HN 0.210 nan 8.270 nan 0.000 0.512 500 K N 0.814 121.366 120.400 0.254 0.000 2.435 500 K HA 0.344 4.662 4.320 -0.003 0.000 0.251 500 K C -1.218 175.301 176.600 -0.135 0.000 0.954 500 K CA -0.873 55.508 56.287 0.157 0.000 0.820 500 K CB 1.422 33.966 32.500 0.075 0.000 1.292 500 K HN 0.283 nan 8.250 nan 0.000 0.436 501 L N 2.955 123.934 121.223 -0.406 0.000 2.423 501 L HA 0.151 4.489 4.340 -0.003 0.000 0.249 501 L C -0.532 176.151 176.870 -0.313 0.000 1.276 501 L CA 0.545 54.977 54.840 -0.680 0.000 1.199 501 L CB -0.621 40.771 42.059 -1.112 0.000 1.407 501 L HN 0.759 nan 8.230 nan 0.000 0.410 502 T N -1.739 112.700 114.554 -0.193 0.000 2.804 502 T HA 0.561 4.909 4.350 -0.003 0.000 0.290 502 T C 0.596 175.241 174.700 -0.092 0.000 1.099 502 T CA -0.647 61.385 62.100 -0.113 0.000 1.011 502 T CB 1.383 70.215 68.868 -0.060 0.000 1.291 502 T HN 0.275 nan 8.240 nan 0.000 0.523 503 N N 0.225 118.886 118.700 -0.065 0.000 1.211 503 N HA -0.265 4.473 4.740 -0.003 0.000 0.135 503 N C 1.319 176.787 175.510 -0.070 0.000 0.603 503 N CA 2.158 55.178 53.050 -0.050 0.000 0.964 503 N CB -1.725 36.745 38.487 -0.027 0.000 1.307 503 N HN 0.833 nan 8.380 nan 0.000 0.501 504 T N 1.023 115.542 114.554 -0.059 0.000 2.985 504 T HA 0.055 4.403 4.350 -0.003 0.000 0.266 504 T C 1.418 176.046 174.700 -0.119 0.000 1.076 504 T CA 1.203 63.258 62.100 -0.075 0.000 1.135 504 T CB -0.198 68.652 68.868 -0.030 0.000 0.890 504 T HN 0.279 nan 8.240 nan 0.000 0.480 505 N N 1.206 119.845 118.700 -0.103 0.000 2.188 505 N HA -0.017 4.722 4.740 -0.003 0.000 0.184 505 N C 1.925 177.346 175.510 -0.148 0.000 1.018 505 N CA 0.824 53.820 53.050 -0.091 0.000 0.858 505 N CB -0.305 38.144 38.487 -0.062 0.000 0.989 505 N HN 0.370 nan 8.380 nan 0.000 0.426 506 R N 0.664 121.053 120.500 -0.186 0.000 2.081 506 R HA 0.002 4.340 4.340 -0.003 0.000 0.235 506 R C 1.981 178.172 176.300 -0.182 0.000 1.131 506 R CA 1.292 57.269 56.100 -0.206 0.000 0.960 506 R CB -0.185 30.019 30.300 -0.160 0.000 0.856 506 R HN 0.189 nan 8.270 nan 0.000 0.436 507 A N 0.931 123.653 122.820 -0.165 0.000 1.908 507 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 507 A C 1.997 179.466 177.584 -0.191 0.000 1.181 507 A CA 1.267 53.197 52.037 -0.179 0.000 0.627 507 A CB -0.590 18.281 19.000 -0.216 0.000 0.818 507 A HN 0.363 nan 8.150 nan 0.000 0.445 508 L N -0.442 120.650 121.223 -0.219 0.000 2.093 508 L HA 0.028 4.366 4.340 -0.003 0.000 0.208 508 L C 2.652 179.431 176.870 -0.151 0.000 1.085 508 L CA 1.911 56.610 54.840 -0.235 0.000 0.755 508 L CB -0.772 41.001 42.059 -0.475 0.000 0.904 508 L HN 0.345 nan 8.230 nan 0.000 0.435 509 A N -0.710 121.977 122.820 -0.222 0.000 1.972 509 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 509 A C 2.228 179.653 177.584 -0.264 0.000 1.169 509 A CA 1.701 53.380 52.037 -0.597 0.000 0.635 509 A CB -0.807 17.603 19.000 -0.984 0.000 0.810 509 A HN 0.477 nan 8.150 nan 0.000 0.446 510 L N -0.394 120.739 121.223 -0.151 0.000 2.265 510 L HA -0.177 4.161 4.340 -0.003 0.000 0.215 510 L C 1.890 178.766 176.870 0.009 0.000 1.117 510 L CA 0.965 55.773 54.840 -0.053 0.000 0.782 510 L CB -0.579 41.448 42.059 -0.054 0.000 0.914 510 L HN 0.358 nan 8.230 nan 0.000 0.441 511 N N -0.730 117.977 118.700 0.013 0.000 2.309 511 N HA -0.106 4.633 4.740 -0.003 0.000 0.182 511 N C 0.719 176.323 175.510 0.157 0.000 1.018 511 N CA 0.427 53.518 53.050 0.069 0.000 0.876 511 N CB -0.378 38.148 38.487 0.064 0.000 0.972 511 N HN 0.244 nan 8.380 nan 0.000 0.434 512 C N 1.009 120.422 119.300 0.189 0.000 2.648 512 C HA 0.115 4.573 4.460 -0.003 0.000 0.419 512 C C 0.563 175.739 174.990 0.310 0.000 1.352 512 C CA -0.802 58.399 59.018 0.304 0.000 1.816 512 C CB -1.657 26.348 27.740 0.441 0.000 2.598 512 C HN 0.332 nan 8.230 nan 0.000 0.598 513 F N 5.816 125.858 119.950 0.153 0.000 2.659 513 F HA 0.496 5.021 4.527 -0.003 0.000 0.360 513 F C 0.596 176.458 175.800 0.104 0.000 1.218 513 F CA 0.331 58.391 58.000 0.100 0.000 1.317 513 F CB -0.639 38.407 39.000 0.076 0.000 1.697 513 F HN 0.829 nan 8.300 nan 0.000 0.637 514 A N 2.860 125.695 122.820 0.025 0.000 2.605 514 A HA 0.652 4.971 4.320 -0.003 0.000 0.294 514 A C -2.863 174.729 177.584 0.013 0.000 1.062 514 A CA -1.400 50.643 52.037 0.009 0.000 0.682 514 A CB 0.597 19.660 19.000 0.104 0.000 1.278 514 A HN 0.147 nan 8.150 nan 0.000 0.410 515 P HA 0.350 nan 4.420 nan 0.000 0.268 515 P C -0.140 177.209 177.300 0.083 0.000 1.205 515 P CA -0.074 63.031 63.100 0.008 0.000 0.771 515 P CB 0.383 32.078 31.700 -0.008 0.000 0.858 516 I N 2.759 123.380 120.570 0.086 0.000 2.648 516 I HA 0.089 4.257 4.170 -0.003 0.000 0.284 516 I C 0.155 176.350 176.117 0.130 0.000 1.153 516 I CA 0.466 61.851 61.300 0.143 0.000 1.426 516 I CB 0.117 38.150 38.000 0.054 0.000 1.381 516 I HN 0.268 nan 8.210 nan 0.000 0.571 517 N N 5.658 124.480 118.700 0.203 0.000 2.558 517 N HA 0.140 4.878 4.740 -0.003 0.000 0.285 517 N C -0.852 174.786 175.510 0.212 0.000 1.112 517 N CA -0.620 52.524 53.050 0.157 0.000 0.857 517 N CB 1.171 39.727 38.487 0.116 0.000 1.376 517 N HN 0.647 nan 8.380 nan 0.000 0.526 518 D N 1.428 121.908 120.400 0.133 0.000 2.319 518 D HA 0.041 4.679 4.640 -0.003 0.000 0.230 518 D C 0.684 177.205 176.300 0.368 0.000 1.094 518 D CA 0.543 54.607 54.000 0.107 0.000 0.856 518 D CB 0.604 41.383 40.800 -0.034 0.000 0.915 518 D HN 0.342 nan 8.370 nan 0.000 0.517 519 Q N 0.201 120.202 119.800 0.335 0.000 2.514 519 Q HA 0.072 4.410 4.340 -0.003 0.000 0.208 519 Q C 1.458 177.609 176.000 0.252 0.000 0.938 519 Q CA 0.795 56.764 55.803 0.277 0.000 0.892 519 Q CB 0.160 28.988 28.738 0.150 0.000 1.050 519 Q HN 0.471 nan 8.270 nan 0.000 0.595 520 E N 0.376 120.696 120.200 0.201 0.000 2.431 520 E HA 0.288 4.637 4.350 -0.003 0.000 0.200 520 E C 0.838 177.516 176.600 0.129 0.000 0.995 520 E CA 0.611 57.075 56.400 0.106 0.000 0.915 520 E CB 1.085 30.812 29.700 0.044 0.000 0.930 520 E HN 0.284 nan 8.360 nan 0.000 0.496 521 G N 1.613 110.571 108.800 0.263 0.000 2.681 521 G HA2 0.035 3.993 3.960 -0.003 0.000 0.220 521 G HA3 0.035 3.993 3.960 -0.003 0.000 0.220 521 G C -0.469 174.238 174.900 -0.321 0.000 1.353 521 G CA -0.321 44.766 45.100 -0.021 0.000 0.872 521 G HN 0.669 nan 8.290 nan 0.000 0.557 522 A N -0.761 121.578 122.820 -0.802 0.000 2.609 522 A HA 0.910 5.228 4.320 -0.003 0.000 0.291 522 A C -0.525 176.899 177.584 -0.268 0.000 1.096 522 A CA 0.752 52.561 52.037 -0.380 0.000 0.684 522 A CB 1.940 20.843 19.000 -0.162 0.000 1.282 522 A HN 1.709 nan 8.150 nan 0.000 0.412 523 E N 0.380 120.542 120.200 -0.063 0.000 2.275 523 E HA 0.634 4.982 4.350 -0.003 0.000 0.270 523 E C -0.695 175.970 176.600 0.108 0.000 0.882 523 E CA -0.719 55.698 56.400 0.028 0.000 0.758 523 E CB 1.907 31.604 29.700 -0.006 0.000 1.195 523 E HN 1.147 nan 8.360 nan 0.000 0.419 524 A N 3.244 126.183 122.820 0.199 0.000 2.302 524 A HA 0.232 4.551 4.320 -0.003 0.000 0.295 524 A C 0.953 178.701 177.584 0.273 0.000 1.235 524 A CA -0.257 51.941 52.037 0.268 0.000 0.876 524 A CB 0.565 19.798 19.000 0.389 0.000 1.133 524 A HN 0.661 nan 8.150 nan 0.000 0.533 525 K N 1.101 121.624 120.400 0.206 0.000 2.211 525 K HA -0.066 4.252 4.320 -0.003 0.000 0.203 525 K C 0.194 176.905 176.600 0.186 0.000 1.050 525 K CA 1.554 57.953 56.287 0.186 0.000 0.945 525 K CB -0.319 32.248 32.500 0.112 0.000 0.732 525 K HN 0.642 nan 8.250 nan 0.000 0.451 526 D N 1.036 121.547 120.400 0.184 0.000 3.133 526 D HA 0.160 4.798 4.640 -0.003 0.000 0.288 526 D C 0.992 177.255 176.300 -0.062 0.000 1.346 526 D CA -0.956 53.052 54.000 0.015 0.000 0.934 526 D CB -0.633 40.179 40.800 0.020 0.000 1.042 526 D HN 0.572 nan 8.370 nan 0.000 0.506 527 W N 0.844 122.167 121.300 0.038 0.000 2.364 527 W HA -0.129 4.529 4.660 -0.003 0.000 0.281 527 W C 0.871 177.371 176.519 -0.031 0.000 1.219 527 W CA 0.078 57.450 57.345 0.046 0.000 1.220 527 W CB -0.640 28.858 29.460 0.062 0.000 1.127 527 W HN 0.134 nan 8.180 nan 0.000 0.556 528 R N 0.820 120.837 120.500 -0.805 0.000 2.189 528 R HA -0.058 4.280 4.340 -0.003 0.000 0.223 528 R C 2.223 178.273 176.300 -0.418 0.000 1.092 528 R CA 1.475 57.152 56.100 -0.706 0.000 0.989 528 R CB -0.369 29.404 30.300 -0.878 0.000 0.876 528 R HN 0.044 nan 8.270 nan 0.000 0.457 529 S N 0.216 115.602 115.700 -0.523 0.000 2.607 529 S HA 0.046 4.515 4.470 -0.003 0.000 0.224 529 S C 0.974 175.183 174.600 -0.651 0.000 0.969 529 S CA 0.302 58.059 58.200 -0.739 0.000 0.927 529 S CB 0.312 62.727 63.200 -1.309 0.000 0.772 529 S HN 0.462 nan 8.310 nan 0.000 0.533 530 G N 1.226 109.882 108.800 -0.239 0.000 2.588 530 G HA2 0.313 4.271 3.960 -0.003 0.000 0.278 530 G HA3 0.313 4.271 3.960 -0.003 0.000 0.278 530 G C -0.434 174.471 174.900 0.008 0.000 1.307 530 G CA -0.699 44.438 45.100 0.062 0.000 1.016 530 G HN 0.266 nan 8.290 nan 0.000 0.503 531 K N 1.497 121.917 120.400 0.033 0.000 2.298 531 K HA 0.234 4.552 4.320 -0.003 0.000 0.280 531 K C -2.171 174.460 176.600 0.051 0.000 1.032 531 K CA -1.231 55.014 56.287 -0.071 0.000 0.958 531 K CB 1.238 33.630 32.500 -0.180 0.000 0.978 531 K HN 0.282 nan 8.250 nan 0.000 0.472 532 P HA 0.041 nan 4.420 nan 0.000 0.271 532 P C -0.746 176.703 177.300 0.248 0.000 1.216 532 P CA -0.271 62.931 63.100 0.170 0.000 0.776 532 P CB 0.841 32.637 31.700 0.160 0.000 0.881 533 V N 4.655 124.717 119.914 0.245 0.000 2.444 533 V HA 0.313 4.432 4.120 -0.003 0.000 0.294 533 V C 0.810 177.089 176.094 0.307 0.000 1.022 533 V CA -0.803 61.638 62.300 0.234 0.000 0.850 533 V CB 1.368 33.281 31.823 0.151 0.000 0.992 533 V HN 0.457 nan 8.190 nan 0.000 0.426 534 R N 2.969 123.662 120.500 0.322 0.000 2.370 534 R HA 0.426 4.764 4.340 -0.003 0.000 0.309 534 R C -0.803 175.715 176.300 0.363 0.000 1.059 534 R CA -0.165 56.200 56.100 0.442 0.000 0.981 534 R CB 1.004 31.532 30.300 0.381 0.000 0.972 534 R HN 0.511 nan 8.270 nan 0.000 0.437 535 V N 4.800 124.952 119.914 0.396 0.000 2.417 535 V HA 0.277 4.395 4.120 -0.003 0.000 0.291 535 V C -0.069 176.130 176.094 0.174 0.000 1.024 535 V CA -0.711 61.675 62.300 0.144 0.000 0.861 535 V CB 1.934 33.710 31.823 -0.079 0.000 0.985 535 V HN 0.429 nan 8.190 nan 0.000 0.436 536 V N 6.074 126.024 119.914 0.061 0.000 2.417 536 V HA 0.524 4.642 4.120 -0.003 0.000 0.291 536 V C 0.122 176.198 176.094 -0.030 0.000 1.024 536 V CA -0.792 61.570 62.300 0.103 0.000 0.861 536 V CB 1.834 33.705 31.823 0.081 0.000 0.985 536 V HN 0.790 nan 8.190 nan 0.000 0.436 537 R N 3.411 123.918 120.500 0.011 0.000 2.407 537 R HA 0.431 4.769 4.340 -0.003 0.000 0.303 537 R C -0.320 175.985 176.300 0.009 0.000 0.981 537 R CA -0.503 55.573 56.100 -0.040 0.000 0.905 537 R CB 1.324 31.599 30.300 -0.043 0.000 1.099 537 R HN 0.754 nan 8.270 nan 0.000 0.459 538 N N 1.746 120.435 118.700 -0.017 0.000 2.319 538 N HA 0.042 4.780 4.740 -0.003 0.000 0.305 538 N C 0.865 176.367 175.510 -0.013 0.000 1.103 538 N CA -0.255 52.795 53.050 -0.001 0.000 0.815 538 N CB 2.255 40.743 38.487 0.001 0.000 1.288 538 N HN 0.314 nan 8.380 nan 0.000 0.493 539 V N 4.227 124.135 119.914 -0.011 0.000 2.370 539 V HA -0.233 3.885 4.120 -0.003 0.000 0.252 539 V C 2.000 178.084 176.094 -0.017 0.000 1.068 539 V CA 1.977 64.267 62.300 -0.016 0.000 1.061 539 V CB -0.371 31.441 31.823 -0.020 0.000 0.656 539 V HN 0.696 nan 8.190 nan 0.000 0.455 540 K N -0.049 120.345 120.400 -0.010 0.000 2.362 540 K HA -0.023 4.296 4.320 -0.003 0.000 0.200 540 K C 1.987 178.577 176.600 -0.018 0.000 1.046 540 K CA 0.939 57.222 56.287 -0.008 0.000 0.952 540 K CB -0.549 31.953 32.500 0.004 0.000 0.753 540 K HN 0.633 nan 8.250 nan 0.000 0.466 541 G N 1.010 109.794 108.800 -0.028 0.000 2.535 541 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.218 541 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.218 541 G C 1.330 176.199 174.900 -0.051 0.000 1.122 541 G CA 0.671 45.744 45.100 -0.045 0.000 0.769 541 G HN 0.402 nan 8.290 nan 0.000 0.549 542 G N 0.056 108.830 108.800 -0.044 0.000 2.534 542 G HA2 -0.103 3.856 3.960 -0.003 0.000 0.217 542 G HA3 -0.103 3.856 3.960 -0.003 0.000 0.217 542 G C 1.641 176.513 174.900 -0.048 0.000 1.128 542 G CA 1.058 46.127 45.100 -0.051 0.000 0.784 542 G HN 0.434 nan 8.290 nan 0.000 0.542 543 K N 0.633 121.011 120.400 -0.036 0.000 2.097 543 K HA -0.044 4.274 4.320 -0.003 0.000 0.206 543 K C 1.282 177.860 176.600 -0.036 0.000 1.049 543 K CA 1.519 57.787 56.287 -0.031 0.000 0.933 543 K CB -0.449 32.038 32.500 -0.022 0.000 0.717 543 K HN 0.586 nan 8.250 nan 0.000 0.442 544 N N -0.378 118.296 118.700 -0.043 0.000 2.497 544 N HA 0.226 4.964 4.740 -0.003 0.000 0.284 544 N C -1.374 174.095 175.510 -0.069 0.000 1.459 544 N CA -0.136 52.885 53.050 -0.047 0.000 0.899 544 N CB 1.499 39.965 38.487 -0.035 0.000 1.316 544 N HN 0.127 nan 8.380 nan 0.000 0.500 545 S N -0.288 115.364 115.700 -0.080 0.000 2.562 545 S HA 0.216 4.684 4.470 -0.003 0.000 0.274 545 S C 0.088 174.599 174.600 -0.148 0.000 1.160 545 S CA -0.710 57.432 58.200 -0.097 0.000 0.933 545 S CB 0.831 63.979 63.200 -0.086 0.000 1.100 545 S HN 0.157 nan 8.310 nan 0.000 0.468 546 K N 2.590 122.837 120.400 -0.255 0.000 2.365 546 K HA 0.005 4.323 4.320 -0.003 0.000 0.199 546 K C 0.335 176.547 176.600 -0.647 0.000 1.045 546 K CA 1.236 57.230 56.287 -0.489 0.000 0.962 546 K CB -0.037 32.059 32.500 -0.674 0.000 0.759 546 K HN 0.675 nan 8.250 nan 0.000 0.469 547 Y N 0.774 120.920 120.300 -0.257 0.000 2.478 547 Y HA 0.275 4.823 4.550 -0.003 0.000 0.261 547 Y C 0.982 176.776 175.900 -0.177 0.000 1.127 547 Y CA -0.694 57.207 58.100 -0.332 0.000 1.288 547 Y CB 0.116 38.177 38.460 -0.665 0.000 1.084 547 Y HN -0.086 nan 8.280 nan 0.000 0.530 548 A N 2.970 125.763 122.820 -0.045 0.000 2.531 548 A HA 0.201 4.519 4.320 -0.003 0.000 0.236 548 A C -1.967 175.614 177.584 -0.004 0.000 1.062 548 A CA -1.038 50.981 52.037 -0.029 0.000 0.760 548 A CB -0.465 18.506 19.000 -0.047 0.000 0.995 548 A HN 0.065 nan 8.150 nan 0.000 0.501 549 P HA 0.280 nan 4.420 nan 0.000 0.274 549 P C 0.552 177.848 177.300 -0.006 0.000 1.256 549 P CA 0.278 63.388 63.100 0.016 0.000 0.795 549 P CB 0.970 32.681 31.700 0.018 0.000 1.038 550 A N 0.040 122.856 122.820 -0.007 0.000 2.119 550 A HA -0.035 4.283 4.320 -0.003 0.000 0.216 550 A C 0.905 178.481 177.584 -0.013 0.000 1.152 550 A CA 1.111 53.141 52.037 -0.011 0.000 0.708 550 A CB -0.497 18.500 19.000 -0.007 0.000 0.805 550 A HN 0.714 nan 8.150 nan 0.000 0.460 551 E N -2.636 117.550 120.200 -0.023 0.000 2.372 551 E HA 0.452 4.800 4.350 -0.003 0.000 0.279 551 E C 0.335 176.896 176.600 -0.065 0.000 0.946 551 E CA -0.212 56.164 56.400 -0.039 0.000 0.769 551 E CB 1.114 30.797 29.700 -0.028 0.000 1.230 551 E HN 0.840 nan 8.360 nan 0.000 0.442 552 G N 3.170 111.914 108.800 -0.093 0.000 2.564 552 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.273 552 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.273 552 G C -0.586 174.301 174.900 -0.021 0.000 1.242 552 G CA 0.117 45.151 45.100 -0.110 0.000 0.951 552 G HN 0.641 nan 8.290 nan 0.000 0.564 553 N N 0.422 119.151 118.700 0.047 0.000 2.238 553 N HA 0.601 5.339 4.740 -0.003 0.000 0.302 553 N C -0.402 175.239 175.510 0.218 0.000 1.072 553 N CA -0.600 52.542 53.050 0.154 0.000 0.792 553 N CB 2.339 40.970 38.487 0.239 0.000 1.425 553 N HN 0.765 nan 8.380 nan 0.000 0.478 554 R N 1.588 122.216 120.500 0.212 0.000 2.574 554 R HA 0.191 4.529 4.340 -0.003 0.000 0.288 554 R C -1.486 174.998 176.300 0.307 0.000 1.004 554 R CA -0.633 55.572 56.100 0.176 0.000 0.895 554 R CB 1.386 31.734 30.300 0.080 0.000 1.191 554 R HN 0.535 nan 8.270 nan 0.000 0.444 555 Y N 3.949 124.387 120.300 0.231 0.000 2.480 555 Y HA 0.128 4.676 4.550 -0.003 0.000 0.341 555 Y C -0.193 175.823 175.900 0.195 0.000 1.031 555 Y CA 0.160 58.419 58.100 0.266 0.000 1.295 555 Y CB 0.979 39.645 38.460 0.344 0.000 1.162 555 Y HN 0.679 nan 8.280 nan 0.000 0.523 556 D N 4.020 124.248 120.400 -0.286 0.000 2.369 556 D HA 0.283 4.921 4.640 -0.003 0.000 0.211 556 D C 0.962 177.077 176.300 -0.308 0.000 1.077 556 D CA 1.157 55.071 54.000 -0.143 0.000 0.842 556 D CB 0.351 41.296 40.800 0.241 0.000 0.947 556 D HN 0.919 nan 8.370 nan 0.000 0.509 557 G N 0.519 108.720 108.800 -0.999 0.000 2.526 557 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.250 557 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.250 557 G C -0.820 174.160 174.900 0.134 0.000 1.289 557 G CA -0.871 43.931 45.100 -0.496 0.000 0.947 557 G HN 0.022 nan 8.290 nan 0.000 0.517 558 I N 1.067 121.736 120.570 0.165 0.000 2.371 558 I HA 0.515 4.684 4.170 -0.003 0.000 0.290 558 I C 0.150 176.371 176.117 0.175 0.000 1.028 558 I CA -0.301 61.151 61.300 0.254 0.000 1.345 558 I CB 0.239 38.352 38.000 0.187 0.000 1.407 558 I HN 0.485 nan 8.210 nan 0.000 0.501 559 Y N 4.755 125.165 120.300 0.184 0.000 2.598 559 Y HA 0.528 5.076 4.550 -0.003 0.000 0.340 559 Y C 0.080 176.074 175.900 0.158 0.000 1.038 559 Y CA -0.932 57.272 58.100 0.172 0.000 1.100 559 Y CB 2.166 40.722 38.460 0.160 0.000 1.281 559 Y HN 0.376 nan 8.280 nan 0.000 0.488 560 K N 0.223 120.823 120.400 0.333 0.000 2.435 560 K HA 0.592 4.910 4.320 -0.003 0.000 0.251 560 K C -1.690 175.044 176.600 0.224 0.000 0.954 560 K CA -0.716 55.754 56.287 0.305 0.000 0.820 560 K CB 2.171 34.953 32.500 0.470 0.000 1.292 560 K HN 0.321 nan 8.250 nan 0.000 0.436 561 V N 4.001 124.047 119.914 0.219 0.000 2.408 561 V HA 0.047 4.165 4.120 -0.003 0.000 0.267 561 V C 0.973 177.211 176.094 0.240 0.000 1.047 561 V CA -0.223 62.199 62.300 0.202 0.000 0.937 561 V CB 1.009 32.980 31.823 0.248 0.000 0.999 561 V HN 0.656 nan 8.190 nan 0.000 0.472 562 V N 4.654 124.627 119.914 0.100 0.000 2.346 562 V HA 0.019 4.138 4.120 -0.003 0.000 0.244 562 V C 0.757 176.949 176.094 0.164 0.000 1.037 562 V CA 1.707 64.021 62.300 0.025 0.000 1.029 562 V CB -0.499 31.138 31.823 -0.311 0.000 0.663 562 V HN 1.040 nan 8.190 nan 0.000 0.454 563 K N -0.171 120.367 120.400 0.230 0.000 2.615 563 K HA 0.492 4.810 4.320 -0.003 0.000 0.291 563 K C -1.713 175.164 176.600 0.461 0.000 1.017 563 K CA -0.875 55.574 56.287 0.270 0.000 0.882 563 K CB 1.847 34.426 32.500 0.132 0.000 1.522 563 K HN 0.156 nan 8.250 nan 0.000 0.412 564 Y N -2.127 118.361 120.300 0.314 0.000 2.581 564 Y HA 0.822 5.370 4.550 -0.003 0.000 0.337 564 Y C -1.914 174.195 175.900 0.348 0.000 1.108 564 Y CA -1.107 57.065 58.100 0.120 0.000 1.033 564 Y CB 1.465 39.751 38.460 -0.291 0.000 1.318 564 Y HN 0.964 nan 8.280 nan 0.000 0.459 565 W N 1.380 122.691 121.300 0.019 0.000 3.419 565 W HA 0.791 5.449 4.660 -0.003 0.000 0.298 565 W C -3.552 172.649 176.519 -0.531 0.000 1.260 565 W CA -2.308 54.926 57.345 -0.186 0.000 1.199 565 W CB 1.118 30.462 29.460 -0.192 0.000 1.349 565 W HN 0.477 nan 8.180 nan 0.000 0.557 566 P HA 0.255 nan 4.420 nan 0.000 0.279 566 P C -0.979 176.079 177.300 -0.405 0.000 1.239 566 P CA 0.282 62.688 63.100 -1.157 0.000 0.789 566 P CB 2.147 33.157 31.700 -1.151 0.000 0.933 567 E N -0.110 119.887 120.200 -0.338 0.000 2.423 567 E HA 0.306 4.654 4.350 -0.003 0.000 0.280 567 E C -1.315 175.237 176.600 -0.080 0.000 1.030 567 E CA -1.183 55.165 56.400 -0.087 0.000 0.812 567 E CB 0.917 30.701 29.700 0.140 0.000 1.313 567 E HN -0.110 nan 8.360 nan 0.000 0.456 568 K N 0.887 121.271 120.400 -0.027 0.000 2.419 568 K HA 0.312 4.630 4.320 -0.003 0.000 0.282 568 K C 0.169 176.774 176.600 0.008 0.000 1.056 568 K CA 0.688 56.966 56.287 -0.014 0.000 1.035 568 K CB 0.024 32.510 32.500 -0.023 0.000 0.921 568 K HN 0.553 nan 8.250 nan 0.000 0.472 569 G N 2.369 111.185 108.800 0.027 0.000 2.621 569 G HA2 0.113 4.072 3.960 -0.003 0.000 0.271 569 G HA3 0.113 4.072 3.960 -0.003 0.000 0.271 569 G C 0.763 175.684 174.900 0.036 0.000 1.236 569 G CA -0.427 44.700 45.100 0.045 0.000 0.958 569 G HN 0.763 nan 8.290 nan 0.000 0.512 570 K N -0.507 119.919 120.400 0.043 0.000 2.160 570 K HA -0.163 4.155 4.320 -0.003 0.000 0.206 570 K C 2.808 179.420 176.600 0.019 0.000 1.047 570 K CA 1.797 58.102 56.287 0.029 0.000 0.930 570 K CB -0.115 32.405 32.500 0.033 0.000 0.720 570 K HN 0.488 nan 8.250 nan 0.000 0.450 571 S N -0.746 114.983 115.700 0.049 0.000 2.507 571 S HA 0.002 4.470 4.470 -0.003 0.000 0.235 571 S C 1.537 176.094 174.600 -0.071 0.000 0.988 571 S CA 0.810 59.047 58.200 0.062 0.000 0.944 571 S CB 0.025 63.353 63.200 0.214 0.000 0.762 571 S HN 0.491 nan 8.310 nan 0.000 0.526 572 G N -0.170 108.567 108.800 -0.105 0.000 2.195 572 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.246 572 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.246 572 G C -0.107 174.586 174.900 -0.346 0.000 0.984 572 G CA 0.055 45.001 45.100 -0.258 0.000 0.633 572 G HN 0.490 nan 8.290 nan 0.000 0.525 573 F N 0.442 120.395 119.950 0.004 0.000 2.399 573 F HA 0.673 5.198 4.527 -0.003 0.000 0.328 573 F C 0.889 176.685 175.800 -0.007 0.000 1.084 573 F CA -1.029 56.974 58.000 0.005 0.000 1.053 573 F CB 1.249 40.259 39.000 0.018 0.000 1.209 573 F HN 0.116 nan 8.300 nan 0.000 0.502 574 L N 4.151 125.486 121.223 0.187 0.000 2.499 574 L HA 0.402 4.740 4.340 -0.003 0.000 0.273 574 L C -0.591 176.304 176.870 0.042 0.000 1.195 574 L CA -0.358 54.508 54.840 0.044 0.000 0.882 574 L CB 0.155 42.216 42.059 0.003 0.000 1.133 574 L HN 0.515 nan 8.230 nan 0.000 0.483 575 V N 1.450 121.332 119.914 -0.053 0.000 2.864 575 V HA 0.527 4.645 4.120 -0.003 0.000 0.314 575 V C -1.074 174.880 176.094 -0.233 0.000 1.073 575 V CA -0.954 61.327 62.300 -0.032 0.000 0.956 575 V CB 1.563 33.400 31.823 0.024 0.000 1.023 575 V HN 0.812 nan 8.190 nan 0.000 0.435 576 W N 2.121 123.367 121.300 -0.089 0.000 2.361 576 W HA 0.720 5.379 4.660 -0.003 0.000 0.309 576 W C 0.531 176.859 176.519 -0.318 0.000 1.122 576 W CA -0.273 56.944 57.345 -0.213 0.000 1.208 576 W CB 1.356 30.760 29.460 -0.094 0.000 1.246 576 W HN 0.472 nan 8.180 nan 0.000 0.490 577 R N 3.246 123.406 120.500 -0.567 0.000 2.562 577 R HA 0.529 4.867 4.340 -0.003 0.000 0.298 577 R C -1.561 174.242 176.300 -0.828 0.000 0.961 577 R CA -1.200 54.458 56.100 -0.737 0.000 0.881 577 R CB 1.927 31.422 30.300 -1.341 0.000 1.159 577 R HN 0.467 nan 8.270 nan 0.000 0.450 578 Y N 1.719 121.886 120.300 -0.221 0.000 2.361 578 Y HA 0.288 4.836 4.550 -0.003 0.000 0.337 578 Y C -0.396 175.549 175.900 0.074 0.000 0.965 578 Y CA -1.175 56.942 58.100 0.028 0.000 1.091 578 Y CB 1.818 40.340 38.460 0.102 0.000 1.182 578 Y HN 0.331 nan 8.280 nan 0.000 0.450 579 L N 5.021 126.443 121.223 0.331 0.000 2.278 579 L HA 0.508 4.846 4.340 -0.003 0.000 0.287 579 L C -1.463 175.404 176.870 -0.005 0.000 1.072 579 L CA -0.267 54.694 54.840 0.202 0.000 0.819 579 L CB 0.142 42.346 42.059 0.241 0.000 1.176 579 L HN 0.547 nan 8.230 nan 0.000 0.435 580 L N 6.004 127.059 121.223 -0.279 0.000 2.329 580 L HA 0.612 4.950 4.340 -0.003 0.000 0.279 580 L C 0.024 176.793 176.870 -0.167 0.000 1.014 580 L CA -0.166 54.451 54.840 -0.372 0.000 0.814 580 L CB 1.618 43.131 42.059 -0.910 0.000 1.257 580 L HN 0.559 nan 8.230 nan 0.000 0.424 581 R N 1.710 122.194 120.500 -0.026 0.000 2.670 581 R HA 0.516 4.854 4.340 -0.003 0.000 0.289 581 R C -0.621 175.731 176.300 0.087 0.000 0.965 581 R CA -1.064 55.038 56.100 0.004 0.000 0.899 581 R CB 2.107 32.089 30.300 -0.531 0.000 1.173 581 R HN 0.501 nan 8.270 nan 0.000 0.456 582 R N 1.102 121.535 120.500 -0.111 0.000 2.543 582 R HA -0.002 4.336 4.340 -0.003 0.000 0.277 582 R C -0.811 175.437 176.300 -0.086 0.000 1.074 582 R CA 0.401 56.148 56.100 -0.588 0.000 1.076 582 R CB 0.485 30.412 30.300 -0.623 0.000 0.993 582 R HN 0.457 nan 8.270 nan 0.000 0.459 583 D N 2.534 122.880 120.400 -0.090 0.000 2.714 583 D HA 0.170 4.808 4.640 -0.003 0.000 0.264 583 D C -1.889 174.400 176.300 -0.018 0.000 1.231 583 D CA -0.304 53.717 54.000 0.034 0.000 0.802 583 D CB 0.339 41.217 40.800 0.130 0.000 1.319 583 D HN 0.425 nan 8.370 nan 0.000 0.528 584 D N 0.977 121.345 120.400 -0.053 0.000 2.934 584 D HA 0.170 4.808 4.640 -0.003 0.000 0.230 584 D C 0.327 176.601 176.300 -0.044 0.000 1.204 584 D CA -0.341 53.635 54.000 -0.041 0.000 0.873 584 D CB 2.104 42.861 40.800 -0.070 0.000 1.645 584 D HN 0.011 nan 8.370 nan 0.000 0.502 585 D N 1.407 121.793 120.400 -0.024 0.000 2.178 585 D HA -0.069 4.569 4.640 -0.003 0.000 0.202 585 D C -0.064 176.212 176.300 -0.040 0.000 0.974 585 D CA 0.941 54.925 54.000 -0.027 0.000 0.841 585 D CB 0.466 41.259 40.800 -0.012 0.000 0.953 585 D HN 0.492 nan 8.370 nan 0.000 0.478 586 E N 2.266 122.441 120.200 -0.041 0.000 2.344 586 E HA 0.127 4.475 4.350 -0.003 0.000 0.270 586 E C -2.176 174.349 176.600 -0.124 0.000 1.021 586 E CA -1.448 54.913 56.400 -0.065 0.000 0.887 586 E CB 0.701 30.376 29.700 -0.042 0.000 0.997 586 E HN 0.127 nan 8.360 nan 0.000 0.429 587 P HA 0.024 nan 4.420 nan 0.000 0.275 587 P C 0.043 177.115 177.300 -0.381 0.000 1.228 587 P CA -0.361 62.601 63.100 -0.231 0.000 0.786 587 P CB 0.651 32.236 31.700 -0.192 0.000 0.927 588 G N 3.044 111.457 108.800 -0.644 0.000 2.321 588 G HA2 0.062 4.020 3.960 -0.003 0.000 0.237 588 G HA3 0.062 4.020 3.960 -0.003 0.000 0.237 588 G C -1.660 172.639 174.900 -1.001 0.000 1.282 588 G CA -0.712 43.613 45.100 -1.292 0.000 0.886 588 G HN 0.375 nan 8.290 nan 0.000 0.528 589 P HA -0.028 nan 4.420 nan 0.000 0.234 589 P C 1.071 178.342 177.300 -0.048 0.000 1.167 589 P CA 0.783 63.763 63.100 -0.200 0.000 0.763 589 P CB 0.066 31.758 31.700 -0.013 0.000 0.835 590 W N -0.210 121.134 121.300 0.073 0.000 3.003 590 W HA 0.174 4.832 4.660 -0.003 0.000 0.257 590 W C 0.461 177.025 176.519 0.075 0.000 1.308 590 W CA 0.228 57.626 57.345 0.088 0.000 1.529 590 W CB -1.737 27.837 29.460 0.191 0.000 1.115 590 W HN -0.203 nan 8.180 nan 0.000 0.659 591 T N -1.570 112.823 114.554 -0.270 0.000 2.816 591 T HA 0.200 4.548 4.350 -0.003 0.000 0.282 591 T C 1.140 175.804 174.700 -0.060 0.000 0.993 591 T CA -0.488 61.536 62.100 -0.127 0.000 0.994 591 T CB 1.934 70.652 68.868 -0.250 0.000 1.025 591 T HN 0.091 nan 8.240 nan 0.000 0.529 592 K N 0.274 120.662 120.400 -0.020 0.000 2.026 592 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 592 K C 2.038 178.615 176.600 -0.039 0.000 1.048 592 K CA 1.882 58.161 56.287 -0.013 0.000 0.929 592 K CB -0.269 32.231 32.500 0.001 0.000 0.713 592 K HN 0.744 nan 8.250 nan 0.000 0.439 593 E N -0.595 119.571 120.200 -0.057 0.000 2.110 593 E HA -0.110 4.238 4.350 -0.003 0.000 0.193 593 E C 1.937 178.485 176.600 -0.087 0.000 0.988 593 E CA 1.247 57.608 56.400 -0.065 0.000 0.804 593 E CB -0.488 29.171 29.700 -0.068 0.000 0.745 593 E HN 0.458 nan 8.360 nan 0.000 0.458 594 G N 1.209 109.928 108.800 -0.134 0.000 2.402 594 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.216 594 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.216 594 G C 1.424 176.268 174.900 -0.094 0.000 1.162 594 G CA 0.676 45.685 45.100 -0.153 0.000 0.777 594 G HN 0.145 nan 8.290 nan 0.000 0.539 595 K N 0.156 120.515 120.400 -0.068 0.000 2.147 595 K HA -0.078 4.240 4.320 -0.003 0.000 0.205 595 K C 2.116 178.697 176.600 -0.032 0.000 1.049 595 K CA 1.405 57.671 56.287 -0.034 0.000 0.936 595 K CB -0.127 32.366 32.500 -0.011 0.000 0.722 595 K HN 0.247 nan 8.250 nan 0.000 0.446 596 D N 0.026 120.405 120.400 -0.036 0.000 2.084 596 D HA -0.094 4.544 4.640 -0.003 0.000 0.194 596 D C 1.949 178.229 176.300 -0.032 0.000 0.990 596 D CA 1.093 55.075 54.000 -0.030 0.000 0.826 596 D CB 0.140 40.923 40.800 -0.029 0.000 0.971 596 D HN 0.051 nan 8.370 nan 0.000 0.453 597 R N -0.074 120.401 120.500 -0.042 0.000 2.081 597 R HA -0.079 4.259 4.340 -0.003 0.000 0.235 597 R C 2.327 178.605 176.300 -0.037 0.000 1.131 597 R CA 0.818 56.894 56.100 -0.039 0.000 0.960 597 R CB -0.274 29.997 30.300 -0.047 0.000 0.856 597 R HN 0.268 nan 8.270 nan 0.000 0.436 598 I N 0.228 120.773 120.570 -0.042 0.000 2.179 598 I HA -0.336 3.832 4.170 -0.003 0.000 0.242 598 I C 2.704 178.800 176.117 -0.035 0.000 1.088 598 I CA 1.352 62.627 61.300 -0.042 0.000 1.357 598 I CB -0.281 37.693 38.000 -0.044 0.000 1.051 598 I HN 0.027 nan 8.210 nan 0.000 0.409 599 K N 0.826 121.209 120.400 -0.029 0.000 2.026 599 K HA -0.185 4.134 4.320 -0.003 0.000 0.208 599 K C 2.428 179.016 176.600 -0.020 0.000 1.048 599 K CA 1.825 58.099 56.287 -0.022 0.000 0.929 599 K CB -0.382 32.108 32.500 -0.018 0.000 0.713 599 K HN 0.246 nan 8.250 nan 0.000 0.439 600 K N 0.223 120.610 120.400 -0.020 0.000 2.057 600 K HA 0.127 4.445 4.320 -0.003 0.000 0.207 600 K C 2.252 178.841 176.600 -0.018 0.000 1.049 600 K CA 1.655 57.931 56.287 -0.017 0.000 0.931 600 K CB -0.651 31.838 32.500 -0.017 0.000 0.714 600 K HN 0.522 nan 8.250 nan 0.000 0.440 601 L N -0.185 121.025 121.223 -0.022 0.000 2.552 601 L HA 0.169 4.508 4.340 -0.003 0.000 0.227 601 L C 1.407 178.261 176.870 -0.026 0.000 1.146 601 L CA 0.648 55.474 54.840 -0.022 0.000 0.858 601 L CB -0.576 41.468 42.059 -0.025 0.000 0.969 601 L HN 0.551 nan 8.230 nan 0.000 0.451 602 G N 1.158 109.943 108.800 -0.026 0.000 2.323 602 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.292 602 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.292 602 G C 0.191 175.067 174.900 -0.040 0.000 1.040 602 G CA -0.100 44.984 45.100 -0.027 0.000 0.942 602 G HN 0.259 nan 8.290 nan 0.000 0.506 603 L N -0.001 121.190 121.223 -0.053 0.000 2.410 603 L HA 0.571 4.909 4.340 -0.003 0.000 0.273 603 L C 0.842 177.660 176.870 -0.087 0.000 1.152 603 L CA 0.332 55.122 54.840 -0.082 0.000 0.855 603 L CB 1.347 43.348 42.059 -0.097 0.000 1.129 603 L HN 0.280 nan 8.230 nan 0.000 0.463 604 T N 3.238 117.726 114.554 -0.110 0.000 2.900 604 T HA 0.339 4.687 4.350 -0.003 0.000 0.303 604 T C -0.395 174.207 174.700 -0.163 0.000 1.142 604 T CA -0.811 61.230 62.100 -0.098 0.000 1.007 604 T CB 1.441 70.283 68.868 -0.043 0.000 1.156 604 T HN 0.437 nan 8.240 nan 0.000 0.490 605 M N 3.695 123.193 119.600 -0.171 0.000 2.274 605 M HA 0.096 4.574 4.480 -0.003 0.000 0.377 605 M C -0.231 175.833 176.300 -0.393 0.000 1.428 605 M CA 0.830 55.937 55.300 -0.321 0.000 0.907 605 M CB -0.201 32.203 32.600 -0.327 0.000 1.974 605 M HN 0.466 nan 8.290 nan 0.000 0.479 606 Q N 4.770 124.300 119.800 -0.450 0.000 2.290 606 Q HA 0.333 4.671 4.340 -0.003 0.000 0.259 606 Q C -1.523 174.255 176.000 -0.370 0.000 0.941 606 Q CA -0.370 55.259 55.803 -0.289 0.000 0.912 606 Q CB 1.205 29.841 28.738 -0.170 0.000 1.244 606 Q HN 0.651 nan 8.270 nan 0.000 0.441 607 Y N 1.319 121.662 120.300 0.072 0.000 2.487 607 Y HA 0.376 4.924 4.550 -0.003 0.000 0.337 607 Y C -1.929 174.059 175.900 0.148 0.000 1.076 607 Y CA -2.598 55.561 58.100 0.099 0.000 1.115 607 Y CB 0.678 39.258 38.460 0.201 0.000 1.235 607 Y HN 0.510 nan 8.280 nan 0.000 0.468 608 P HA -0.004 nan 4.420 nan 0.000 0.269 608 P C -0.582 176.870 177.300 0.253 0.000 1.215 608 P CA -0.240 63.004 63.100 0.240 0.000 0.780 608 P CB 0.542 32.357 31.700 0.192 0.000 0.898 609 E N 1.075 121.378 120.200 0.172 0.000 2.652 609 E HA 0.038 4.386 4.350 -0.003 0.000 0.255 609 E C 1.290 177.983 176.600 0.154 0.000 0.952 609 E CA 1.546 58.031 56.400 0.141 0.000 0.947 609 E CB -0.269 29.489 29.700 0.096 0.000 0.912 609 E HN 0.822 nan 8.360 nan 0.000 0.489 610 G N 3.459 112.345 108.800 0.143 0.000 2.225 610 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.254 610 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.254 610 G C 0.628 175.611 174.900 0.139 0.000 0.988 610 G CA 0.550 45.718 45.100 0.113 0.000 0.625 610 G HN 0.679 nan 8.290 nan 0.000 0.527 611 Y N 1.229 121.584 120.300 0.091 0.000 2.128 611 Y HA 0.021 4.569 4.550 -0.003 0.000 0.284 611 Y C 2.671 178.597 175.900 0.043 0.000 1.154 611 Y CA 2.473 60.639 58.100 0.110 0.000 1.149 611 Y CB -0.374 38.226 38.460 0.233 0.000 0.976 611 Y HN 0.321 nan 8.280 nan 0.000 0.505 612 L N -0.144 121.044 121.223 -0.059 0.000 2.093 612 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 612 L C 2.537 179.301 176.870 -0.177 0.000 1.085 612 L CA 1.753 56.457 54.840 -0.227 0.000 0.755 612 L CB -0.600 41.365 42.059 -0.156 0.000 0.904 612 L HN 0.286 nan 8.230 nan 0.000 0.435 613 E N 0.524 120.672 120.200 -0.087 0.000 2.051 613 E HA -0.239 4.109 4.350 -0.003 0.000 0.192 613 E C 2.255 178.815 176.600 -0.067 0.000 0.991 613 E CA 1.189 57.549 56.400 -0.067 0.000 0.799 613 E CB 0.009 29.692 29.700 -0.027 0.000 0.748 613 E HN 0.427 nan 8.360 nan 0.000 0.449 614 A N 0.920 123.700 122.820 -0.068 0.000 1.892 614 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 614 A C 2.099 179.643 177.584 -0.068 0.000 1.188 614 A CA 1.397 53.406 52.037 -0.047 0.000 0.631 614 A CB -0.761 18.215 19.000 -0.040 0.000 0.822 614 A HN 0.318 nan 8.150 nan 0.000 0.447 615 L N -0.444 120.662 121.223 -0.194 0.000 2.012 615 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 615 L C 3.018 179.880 176.870 -0.014 0.000 1.073 615 L CA 2.106 56.860 54.840 -0.144 0.000 0.748 615 L CB -1.203 40.671 42.059 -0.308 0.000 0.891 615 L HN 0.426 nan 8.230 nan 0.000 0.431 616 A N -0.931 121.851 122.820 -0.062 0.000 1.940 616 A HA -0.264 4.054 4.320 -0.003 0.000 0.219 616 A C 2.161 179.772 177.584 0.044 0.000 1.176 616 A CA 2.179 54.198 52.037 -0.030 0.000 0.631 616 A CB -0.877 18.070 19.000 -0.087 0.000 0.814 616 A HN 0.597 nan 8.150 nan 0.000 0.446 617 N N -0.057 118.672 118.700 0.050 0.000 2.058 617 N HA -0.048 4.691 4.740 -0.003 0.000 0.191 617 N C 1.997 177.655 175.510 0.247 0.000 1.037 617 N CA 1.319 54.471 53.050 0.171 0.000 0.848 617 N CB -0.305 38.262 38.487 0.134 0.000 1.021 617 N HN 0.464 nan 8.380 nan 0.000 0.422 618 A N 0.450 123.397 122.820 0.211 0.000 1.917 618 A HA -0.238 4.080 4.320 -0.003 0.000 0.219 618 A C 1.769 179.475 177.584 0.203 0.000 1.182 618 A CA 1.702 53.864 52.037 0.209 0.000 0.633 618 A CB -0.916 18.159 19.000 0.126 0.000 0.819 618 A HN 0.395 nan 8.150 nan 0.000 0.448 619 H N -1.987 117.152 119.070 0.114 0.000 2.462 619 H HA -0.051 4.503 4.556 -0.003 0.000 0.292 619 H C 1.878 177.240 175.328 0.057 0.000 1.049 619 H CA 1.689 57.761 56.048 0.041 0.000 1.334 619 H CB -0.131 29.576 29.762 -0.092 0.000 1.404 619 H HN 0.958 nan 8.280 nan 0.000 0.544 620 H N -1.938 117.126 119.070 -0.009 0.000 2.470 620 H HA -0.003 4.551 4.556 -0.003 0.000 0.289 620 H C 1.075 176.147 175.328 -0.426 0.000 1.033 620 H CA 0.974 56.917 56.048 -0.176 0.000 1.331 620 H CB -0.232 29.445 29.762 -0.143 0.000 1.414 620 H HN 0.415 nan 8.280 nan 0.000 0.545 621 H N 0.514 119.335 119.070 -0.415 0.000 2.606 621 H HA 0.009 4.564 4.556 -0.003 0.000 0.283 621 H C -0.164 174.942 175.328 -0.369 0.000 1.084 621 H CA 0.101 55.890 56.048 -0.432 0.000 1.191 621 H CB -0.226 29.414 29.762 -0.203 0.000 1.289 621 H HN 0.569 nan 8.280 nan 0.000 0.628 622 H N 1.156 120.010 119.070 -0.360 0.000 2.702 622 H HA 0.106 4.660 4.556 -0.002 0.000 0.252 622 H C -0.179 174.992 175.328 -0.260 0.000 1.493 622 H CA -0.353 55.559 56.048 -0.225 0.000 1.273 622 H CB -0.050 29.626 29.762 -0.143 0.000 1.537 622 H HN 0.433 nan 8.280 nan 0.000 0.547 623 H N 1.721 120.792 119.070 0.000 0.000 2.499 623 H HA 0.168 4.722 4.556 -0.003 0.000 0.340 623 H C 0.335 175.630 175.328 -0.056 0.000 1.148 623 H CA -0.575 55.422 56.048 -0.084 0.000 1.215 623 H CB 1.475 31.149 29.762 -0.146 0.000 1.529 623 H HN 0.724 nan 8.280 nan 0.000 0.510 624 H N 0.000 119.156 119.070 0.143 0.000 2.539 624 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 624 H CA 0.000 56.090 56.048 0.071 0.000 1.023 624 H CB 0.000 29.799 29.762 0.062 0.000 1.292 624 H HN 0.000 nan 8.280 nan 0.000 0.496