REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zkg_1_D DATA FIRST_RESID 415 DATA SEQUENCE CTIVPANHFG PIPGVPVGTM WRFRVQVSES GVHRPHVAGI HGRSNDGAYS DATA SEQUENCE LVLAGGYEDD VDNGNYFTYT GSGGXXXXXX XXXXXQSSDQ KLTNNNRALA DATA SEQUENCE LNCHSPINEK GAEAEDWRQG KPVRVVRNMK GGKHSKYAPA EGNRYDGIYK DATA SEQUENCE VVKYWPERGK SGFLVWRYLL RRDDTEPEPW TREGKDRTRQ LGLTM 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 415 C HA 0.000 nan 4.460 nan 0.000 0.325 415 C C 0.000 174.949 174.990 -0.069 0.000 1.270 415 C CA 0.000 58.979 59.018 -0.066 0.000 1.963 415 C CB 0.000 27.691 27.740 -0.082 0.000 2.134 416 T N 4.593 119.112 114.554 -0.058 0.000 3.044 416 T HA 0.162 4.512 4.350 0.000 0.000 0.260 416 T C 1.717 176.378 174.700 -0.066 0.000 1.019 416 T CA 0.209 62.274 62.100 -0.058 0.000 0.921 416 T CB 0.030 68.872 68.868 -0.043 0.000 1.053 416 T HN 0.699 nan 8.240 nan 0.000 0.533 417 I N 1.882 122.408 120.570 -0.073 0.000 2.264 417 I HA -0.083 4.087 4.170 0.000 0.000 0.248 417 I C 0.990 177.026 176.117 -0.135 0.000 1.111 417 I CA 0.952 62.200 61.300 -0.087 0.000 1.382 417 I CB -0.012 37.939 38.000 -0.082 0.000 1.060 417 I HN 0.178 nan 8.210 nan 0.000 0.418 418 V N -3.808 116.005 119.914 -0.168 0.000 3.114 418 V HA 0.581 4.701 4.120 0.000 0.000 0.308 418 V C -2.886 173.124 176.094 -0.139 0.000 1.168 418 V CA -2.172 59.996 62.300 -0.218 0.000 1.015 418 V CB 1.252 32.774 31.823 -0.502 0.000 1.050 418 V HN -0.207 nan 8.190 nan 0.000 0.433 419 P HA 0.440 nan 4.420 nan 0.000 0.274 419 P C 0.705 177.931 177.300 -0.123 0.000 1.237 419 P CA 0.178 63.227 63.100 -0.085 0.000 0.793 419 P CB 1.056 32.725 31.700 -0.051 0.000 0.977 420 A N 2.193 124.923 122.820 -0.151 0.000 2.131 420 A HA -0.179 4.141 4.320 0.000 0.000 0.220 420 A C 1.382 178.659 177.584 -0.512 0.000 1.158 420 A CA 1.588 53.499 52.037 -0.211 0.000 0.665 420 A CB -1.194 17.723 19.000 -0.137 0.000 0.795 420 A HN 0.713 nan 8.150 nan 0.000 0.460 421 N N -0.585 117.832 118.700 -0.472 0.000 2.276 421 N HA -0.012 4.728 4.740 0.000 0.000 0.212 421 N C 0.065 175.272 175.510 -0.505 0.000 1.127 421 N CA -0.214 52.411 53.050 -0.708 0.000 0.834 421 N CB -0.934 37.428 38.487 -0.209 0.000 1.014 421 N HN 0.564 nan 8.380 nan 0.000 0.491 422 H N 0.442 119.239 119.070 -0.455 0.000 2.899 422 H HA 0.220 4.776 4.556 0.000 0.000 0.303 422 H C -0.895 174.304 175.328 -0.215 0.000 1.042 422 H CA -0.059 55.870 56.048 -0.198 0.000 1.479 422 H CB 0.013 29.701 29.762 -0.124 0.000 1.493 422 H HN -0.055 nan 8.280 nan 0.000 0.534 423 F N 4.264 124.004 119.950 -0.351 0.000 2.394 423 F HA 0.479 5.006 4.527 0.000 0.000 0.340 423 F C 1.249 176.732 175.800 -0.529 0.000 1.105 423 F CA 0.980 58.837 58.000 -0.238 0.000 1.124 423 F CB 1.444 40.393 39.000 -0.086 0.000 1.145 423 F HN 0.962 nan 8.300 nan 0.000 0.505 424 G N 3.135 111.926 108.800 -0.015 0.000 2.498 424 G HA2 -0.026 3.934 3.960 0.000 0.000 0.651 424 G HA3 -0.026 3.934 3.960 0.000 0.000 0.651 424 G C -3.265 171.760 174.900 0.208 0.000 1.284 424 G CA -1.516 43.623 45.100 0.065 0.000 0.950 424 G HN 0.433 nan 8.290 nan 0.000 0.511 425 P HA 0.444 nan 4.420 nan 0.000 0.272 425 P C 0.108 177.559 177.300 0.252 0.000 1.223 425 P CA -0.383 62.875 63.100 0.264 0.000 0.784 425 P CB 0.427 32.281 31.700 0.256 0.000 0.923 426 I N 3.252 123.878 120.570 0.094 0.000 2.352 426 I HA 0.215 4.385 4.170 0.000 0.000 0.290 426 I C -2.057 174.072 176.117 0.019 0.000 1.036 426 I CA -3.077 58.227 61.300 0.007 0.000 1.336 426 I CB -0.021 37.951 38.000 -0.048 0.000 1.407 426 I HN 0.135 nan 8.210 nan 0.000 0.497 427 P HA 0.157 nan 4.420 nan 0.000 0.264 427 P C 0.886 178.196 177.300 0.017 0.000 1.193 427 P CA 0.598 63.705 63.100 0.012 0.000 0.763 427 P CB 0.559 32.248 31.700 -0.017 0.000 0.810 428 G N 1.573 110.395 108.800 0.037 0.000 2.176 428 G HA2 -0.206 3.755 3.960 0.000 0.000 0.253 428 G HA3 -0.206 3.755 3.960 0.000 0.000 0.253 428 G C -0.025 174.910 174.900 0.058 0.000 0.979 428 G CA -0.087 45.037 45.100 0.040 0.000 0.641 428 G HN 0.519 nan 8.290 nan 0.000 0.530 429 V N 3.180 123.138 119.914 0.073 0.000 2.257 429 V HA 0.418 4.538 4.120 0.000 0.000 0.269 429 V C -1.498 174.690 176.094 0.158 0.000 1.040 429 V CA -1.393 60.968 62.300 0.103 0.000 0.813 429 V CB 1.282 33.161 31.823 0.094 0.000 1.065 429 V HN 0.251 nan 8.190 nan 0.000 0.457 430 P HA 0.192 nan 4.420 nan 0.000 0.274 430 P C 0.086 177.555 177.300 0.280 0.000 1.231 430 P CA -0.077 63.128 63.100 0.176 0.000 0.790 430 P CB 1.044 32.791 31.700 0.079 0.000 0.951 431 V N 1.866 121.919 119.914 0.231 0.000 2.720 431 V HA 0.169 4.289 4.120 0.000 0.000 0.307 431 V C 1.820 177.926 176.094 0.019 0.000 1.071 431 V CA 2.208 64.537 62.300 0.048 0.000 1.199 431 V CB -0.488 31.278 31.823 -0.096 0.000 0.900 431 V HN 1.104 nan 8.190 nan 0.000 0.494 432 G N 3.451 112.250 108.800 -0.001 0.000 2.194 432 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 432 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 432 G C 0.338 175.194 174.900 -0.073 0.000 0.987 432 G CA 0.062 45.147 45.100 -0.025 0.000 0.635 432 G HN 0.798 nan 8.290 nan 0.000 0.520 433 T N 1.811 116.307 114.554 -0.097 0.000 2.934 433 T HA 0.489 4.839 4.350 0.000 0.000 0.306 433 T C 0.470 174.771 174.700 -0.664 0.000 1.042 433 T CA 0.777 62.642 62.100 -0.392 0.000 1.145 433 T CB 0.672 69.270 68.868 -0.451 0.000 0.982 433 T HN 0.351 nan 8.240 nan 0.000 0.544 434 M N 3.031 122.185 119.600 -0.744 0.000 2.464 434 M HA 0.494 4.975 4.480 0.000 0.000 0.308 434 M C -1.118 174.831 176.300 -0.585 0.000 1.127 434 M CA -0.586 54.414 55.300 -0.500 0.000 0.913 434 M CB 2.403 34.879 32.600 -0.206 0.000 1.689 434 M HN 0.534 nan 8.290 nan 0.000 0.445 435 W N 0.862 122.177 121.300 0.026 0.000 2.883 435 W HA 0.405 5.065 4.660 0.000 0.000 0.335 435 W C 0.419 176.901 176.519 -0.062 0.000 1.083 435 W CA -0.797 56.554 57.345 0.010 0.000 1.233 435 W CB 1.604 31.091 29.460 0.044 0.000 1.412 435 W HN 0.697 nan 8.180 nan 0.000 0.490 436 R N 1.195 121.739 120.500 0.073 0.000 2.115 436 R HA 0.039 4.379 4.340 0.000 0.000 0.226 436 R C -0.150 175.853 176.300 -0.496 0.000 1.100 436 R CA 1.459 57.378 56.100 -0.303 0.000 0.980 436 R CB -0.158 29.833 30.300 -0.515 0.000 0.875 436 R HN 0.237 nan 8.270 nan 0.000 0.445 437 F N -0.739 119.286 119.950 0.125 0.000 2.563 437 F HA 0.472 4.999 4.527 0.000 0.000 0.316 437 F C 1.091 176.895 175.800 0.007 0.000 1.076 437 F CA -1.177 56.851 58.000 0.048 0.000 0.921 437 F CB 1.451 40.458 39.000 0.011 0.000 1.209 437 F HN -0.334 nan 8.300 nan 0.000 0.462 438 R N 0.561 121.160 120.500 0.165 0.000 2.120 438 R HA -0.087 4.253 4.340 0.000 0.000 0.234 438 R C 2.067 178.333 176.300 -0.057 0.000 1.123 438 R CA 0.995 57.118 56.100 0.038 0.000 0.975 438 R CB -0.578 29.757 30.300 0.058 0.000 0.866 438 R HN 0.584 nan 8.270 nan 0.000 0.446 439 V N 0.991 120.851 119.914 -0.090 0.000 2.490 439 V HA -0.264 3.856 4.120 0.000 0.000 0.250 439 V C 1.827 177.827 176.094 -0.158 0.000 1.061 439 V CA 1.836 63.983 62.300 -0.254 0.000 1.064 439 V CB -0.075 31.560 31.823 -0.314 0.000 0.670 439 V HN 0.205 nan 8.190 nan 0.000 0.461 440 Q N -0.540 119.215 119.800 -0.074 0.000 2.137 440 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 440 Q C 2.096 177.794 176.000 -0.503 0.000 0.960 440 Q CA 1.856 57.603 55.803 -0.094 0.000 0.847 440 Q CB -0.346 28.498 28.738 0.175 0.000 0.915 440 Q HN 0.603 nan 8.270 nan 0.000 0.448 441 V N -0.094 119.406 119.914 -0.690 0.000 2.343 441 V HA -0.262 3.858 4.120 0.000 0.000 0.247 441 V C 2.217 177.963 176.094 -0.579 0.000 1.051 441 V CA 1.941 63.571 62.300 -1.118 0.000 1.036 441 V CB -0.879 30.543 31.823 -0.668 0.000 0.654 441 V HN 0.404 nan 8.190 nan 0.000 0.451 442 S N -0.310 115.223 115.700 -0.279 0.000 2.368 442 S HA -0.225 4.245 4.470 0.000 0.000 0.224 442 S C 1.954 176.473 174.600 -0.134 0.000 1.029 442 S CA 1.773 59.892 58.200 -0.135 0.000 0.988 442 S CB -0.291 62.956 63.200 0.080 0.000 0.838 442 S HN 0.716 nan 8.310 nan 0.000 0.462 443 E N 0.889 121.014 120.200 -0.125 0.000 2.153 443 E HA -0.106 4.244 4.350 0.000 0.000 0.194 443 E C 2.266 178.821 176.600 -0.075 0.000 0.988 443 E CA 1.317 57.672 56.400 -0.076 0.000 0.811 443 E CB -0.190 29.483 29.700 -0.045 0.000 0.746 443 E HN 0.775 nan 8.360 nan 0.000 0.466 444 S N -0.812 114.810 115.700 -0.129 0.000 2.453 444 S HA 0.010 4.480 4.470 0.000 0.000 0.231 444 S C 1.772 176.329 174.600 -0.071 0.000 1.005 444 S CA 0.775 58.949 58.200 -0.045 0.000 0.949 444 S CB 0.176 63.375 63.200 -0.002 0.000 0.774 444 S HN 0.404 nan 8.310 nan 0.000 0.510 445 G N -0.077 108.649 108.800 -0.124 0.000 2.195 445 G HA2 -0.292 3.669 3.960 0.000 0.000 0.246 445 G HA3 -0.292 3.669 3.960 0.000 0.000 0.246 445 G C 0.778 175.617 174.900 -0.102 0.000 0.984 445 G CA 0.249 45.284 45.100 -0.109 0.000 0.633 445 G HN 0.597 nan 8.290 nan 0.000 0.525 446 V N -0.114 119.710 119.914 -0.150 0.000 2.307 446 V HA 0.096 4.216 4.120 0.000 0.000 0.245 446 V C 1.118 177.218 176.094 0.011 0.000 1.045 446 V CA 2.373 64.595 62.300 -0.130 0.000 1.024 446 V CB -0.126 31.555 31.823 -0.238 0.000 0.651 446 V HN 0.686 nan 8.190 nan 0.000 0.449 447 H N -0.914 118.069 119.070 -0.146 0.000 3.092 447 H HA 0.416 4.973 4.556 0.000 0.000 0.308 447 H C 1.004 176.264 175.328 -0.114 0.000 1.047 447 H CA -0.505 55.506 56.048 -0.063 0.000 1.466 447 H CB 0.663 30.399 29.762 -0.045 0.000 1.597 447 H HN -0.032 nan 8.280 nan 0.000 0.512 448 R N 2.886 123.135 120.500 -0.418 0.000 2.092 448 R HA 0.026 4.366 4.340 0.000 0.000 0.231 448 R C -1.468 174.572 176.300 -0.433 0.000 1.119 448 R CA 0.161 56.013 56.100 -0.412 0.000 0.970 448 R CB -1.085 28.922 30.300 -0.489 0.000 0.864 448 R HN 0.447 nan 8.270 nan 0.000 0.440 449 P HA -0.044 nan 4.420 nan 0.000 0.264 449 P C -0.243 177.021 177.300 -0.060 0.000 1.193 449 P CA 0.785 63.666 63.100 -0.365 0.000 0.763 449 P CB 0.338 31.846 31.700 -0.321 0.000 0.810 450 H N 0.933 119.943 119.070 -0.099 0.000 2.462 450 H HA -0.047 4.509 4.556 0.000 0.000 0.292 450 H C 1.166 176.501 175.328 0.011 0.000 1.049 450 H CA 0.633 56.657 56.048 -0.040 0.000 1.334 450 H CB 0.356 30.089 29.762 -0.048 0.000 1.404 450 H HN 0.165 nan 8.280 nan 0.000 0.544 451 V N -0.270 119.723 119.914 0.133 0.000 3.029 451 V HA 0.223 4.344 4.120 0.000 0.000 0.230 451 V C 0.981 177.139 176.094 0.106 0.000 1.254 451 V CA 0.334 62.694 62.300 0.099 0.000 1.276 451 V CB -0.037 31.826 31.823 0.066 0.000 1.080 451 V HN 0.289 nan 8.190 nan 0.000 0.495 452 A N 0.971 123.851 122.820 0.099 0.000 2.531 452 A HA 0.416 4.736 4.320 0.000 0.000 0.236 452 A C 1.488 179.216 177.584 0.240 0.000 1.062 452 A CA 0.679 52.790 52.037 0.123 0.000 0.760 452 A CB 0.080 19.133 19.000 0.088 0.000 0.995 452 A HN 0.568 nan 8.150 nan 0.000 0.501 453 G N 0.694 109.601 108.800 0.179 0.000 2.920 453 G HA2 0.362 4.322 3.960 0.000 0.000 0.208 453 G HA3 0.362 4.322 3.960 0.000 0.000 0.208 453 G C 0.310 175.336 174.900 0.209 0.000 1.159 453 G CA 0.585 45.767 45.100 0.137 0.000 0.784 453 G HN 0.762 nan 8.290 nan 0.000 0.535 454 I N -1.499 119.264 120.570 0.322 0.000 2.722 454 I HA 0.442 4.613 4.170 0.000 0.000 0.295 454 I C -1.691 174.611 176.117 0.309 0.000 1.161 454 I CA -1.221 60.273 61.300 0.324 0.000 1.032 454 I CB 2.661 40.767 38.000 0.177 0.000 1.244 454 I HN 0.059 nan 8.210 nan 0.000 0.421 455 H N 6.014 125.169 119.070 0.141 0.000 2.646 455 H HA 0.710 5.267 4.556 0.000 0.000 0.328 455 H C -0.870 174.493 175.328 0.059 0.000 0.998 455 H CA -0.455 55.623 56.048 0.050 0.000 1.225 455 H CB 1.586 31.325 29.762 -0.039 0.000 1.457 455 H HN 0.851 nan 8.280 nan 0.000 0.505 456 G N 3.744 112.561 108.800 0.028 0.000 2.600 456 G HA2 0.365 4.325 3.960 0.000 0.000 0.293 456 G HA3 0.365 4.325 3.960 0.000 0.000 0.293 456 G C -1.708 173.145 174.900 -0.078 0.000 1.408 456 G CA -0.845 44.079 45.100 -0.294 0.000 0.782 456 G HN 0.448 nan 8.290 nan 0.000 0.482 457 R N -0.158 120.252 120.500 -0.150 0.000 2.621 457 R HA 0.448 4.788 4.340 0.000 0.000 0.284 457 R C 1.219 177.488 176.300 -0.052 0.000 0.998 457 R CA -0.147 55.942 56.100 -0.019 0.000 0.895 457 R CB 1.602 31.944 30.300 0.070 0.000 1.195 457 R HN 0.765 nan 8.270 nan 0.000 0.450 458 S N 0.814 116.494 115.700 -0.033 0.000 2.442 458 S HA -0.146 4.324 4.470 0.000 0.000 0.236 458 S C 0.885 175.455 174.600 -0.050 0.000 1.007 458 S CA 1.189 59.358 58.200 -0.052 0.000 0.965 458 S CB -0.093 63.083 63.200 -0.039 0.000 0.773 458 S HN 0.715 nan 8.310 nan 0.000 0.504 459 N N -0.049 118.637 118.700 -0.024 0.000 2.541 459 N HA 0.188 4.928 4.740 0.000 0.000 0.297 459 N C -0.366 175.145 175.510 0.002 0.000 1.503 459 N CA -0.042 52.996 53.050 -0.020 0.000 0.919 459 N CB 0.952 39.432 38.487 -0.012 0.000 1.305 459 N HN 0.293 nan 8.380 nan 0.000 0.501 460 D N -0.190 120.214 120.400 0.008 0.000 3.165 460 D HA 0.352 4.992 4.640 0.000 0.000 0.264 460 D C 0.429 176.760 176.300 0.052 0.000 1.363 460 D CA 1.462 55.506 54.000 0.073 0.000 1.166 460 D CB 1.003 41.907 40.800 0.173 0.000 1.291 460 D HN 0.401 nan 8.370 nan 0.000 0.390 461 G N -0.462 108.329 108.800 -0.015 0.000 2.356 461 G HA2 0.485 4.445 3.960 0.000 0.000 0.300 461 G HA3 0.485 4.445 3.960 0.000 0.000 0.300 461 G C -1.561 173.146 174.900 -0.322 0.000 1.331 461 G CA -0.119 44.954 45.100 -0.044 0.000 0.905 461 G HN 0.443 nan 8.290 nan 0.000 0.587 462 A N -0.610 122.070 122.820 -0.235 0.000 2.274 462 A HA 0.723 5.043 4.320 0.000 0.000 0.309 462 A C 0.370 177.750 177.584 -0.339 0.000 1.226 462 A CA -0.426 51.391 52.037 -0.366 0.000 0.853 462 A CB 0.415 19.304 19.000 -0.186 0.000 1.146 462 A HN 0.898 nan 8.150 nan 0.000 0.518 463 Y N 1.988 122.155 120.300 -0.222 0.000 2.314 463 Y HA 0.140 4.690 4.550 0.000 0.000 0.294 463 Y C 1.319 177.207 175.900 -0.020 0.000 1.119 463 Y CA 0.905 58.820 58.100 -0.309 0.000 1.179 463 Y CB 0.004 38.118 38.460 -0.576 0.000 1.025 463 Y HN 0.752 nan 8.280 nan 0.000 0.541 464 S N -0.233 115.581 115.700 0.190 0.000 2.587 464 S HA 0.698 5.168 4.470 0.000 0.000 0.269 464 S C -1.464 173.307 174.600 0.284 0.000 1.154 464 S CA -1.023 57.349 58.200 0.286 0.000 0.824 464 S CB 1.747 65.193 63.200 0.411 0.000 1.118 464 S HN 0.236 nan 8.310 nan 0.000 0.462 465 L N -1.551 119.767 121.223 0.157 0.000 2.540 465 L HA 0.981 5.321 4.340 0.000 0.000 0.256 465 L C -1.666 175.066 176.870 -0.229 0.000 1.001 465 L CA -0.936 53.887 54.840 -0.027 0.000 0.843 465 L CB 1.425 43.419 42.059 -0.109 0.000 1.436 465 L HN 0.566 nan 8.230 nan 0.000 0.410 466 V N 2.582 122.289 119.914 -0.346 0.000 2.448 466 V HA 0.498 4.618 4.120 0.000 0.000 0.295 466 V C -0.159 175.850 176.094 -0.141 0.000 1.025 466 V CA -0.425 61.705 62.300 -0.284 0.000 0.859 466 V CB 1.612 33.214 31.823 -0.369 0.000 0.988 466 V HN 0.673 nan 8.190 nan 0.000 0.431 467 L N 4.509 125.641 121.223 -0.151 0.000 2.260 467 L HA 0.632 4.973 4.340 0.000 0.000 0.289 467 L C 0.710 177.514 176.870 -0.111 0.000 1.057 467 L CA -0.148 54.606 54.840 -0.145 0.000 0.811 467 L CB 1.283 43.164 42.059 -0.295 0.000 1.184 467 L HN 0.769 nan 8.230 nan 0.000 0.429 468 A N 2.929 125.688 122.820 -0.102 0.000 2.594 468 A HA 0.713 5.033 4.320 0.000 0.000 0.292 468 A C 0.401 177.909 177.584 -0.127 0.000 1.026 468 A CA 0.218 52.200 52.037 -0.092 0.000 0.983 468 A CB 0.424 19.384 19.000 -0.068 0.000 1.233 468 A HN 0.866 nan 8.150 nan 0.000 0.519 469 G N -1.897 106.792 108.800 -0.186 0.000 2.368 469 G HA2 0.563 4.523 3.960 0.000 0.000 0.302 469 G HA3 0.563 4.523 3.960 0.000 0.000 0.302 469 G C -0.443 174.126 174.900 -0.552 0.000 1.329 469 G CA 0.187 45.114 45.100 -0.287 0.000 0.935 469 G HN 1.579 nan 8.290 nan 0.000 0.590 470 G N -1.694 106.607 108.800 -0.833 0.000 2.646 470 G HA2 0.692 4.652 3.960 0.000 0.000 0.291 470 G HA3 0.692 4.652 3.960 0.000 0.000 0.291 470 G C -1.400 173.111 174.900 -0.649 0.000 1.445 470 G CA -0.660 43.825 45.100 -1.025 0.000 0.814 470 G HN 0.725 nan 8.290 nan 0.000 0.495 471 Y N 0.629 120.826 120.300 -0.172 0.000 2.334 471 Y HA 0.238 4.788 4.550 0.000 0.000 0.325 471 Y C 2.297 178.256 175.900 0.100 0.000 1.308 471 Y CA -0.120 57.966 58.100 -0.024 0.000 1.389 471 Y CB 0.985 39.433 38.460 -0.021 0.000 1.328 471 Y HN 0.681 nan 8.280 nan 0.000 0.532 472 E N -0.055 120.308 120.200 0.272 0.000 2.169 472 E HA -0.286 4.064 4.350 0.000 0.000 0.202 472 E C 0.268 176.996 176.600 0.212 0.000 1.016 472 E CA 2.126 58.651 56.400 0.208 0.000 0.817 472 E CB -0.345 29.443 29.700 0.147 0.000 0.736 472 E HN 0.719 nan 8.360 nan 0.000 0.462 473 D N 1.026 121.560 120.400 0.223 0.000 2.350 473 D HA 0.057 4.697 4.640 0.000 0.000 0.213 473 D C -0.267 176.192 176.300 0.265 0.000 1.031 473 D CA 0.110 54.235 54.000 0.208 0.000 0.861 473 D CB 0.025 40.926 40.800 0.167 0.000 0.926 473 D HN 0.132 nan 8.370 nan 0.000 0.520 474 D N 0.504 121.098 120.400 0.323 0.000 2.302 474 D HA 0.239 4.879 4.640 0.000 0.000 0.248 474 D C -0.011 176.560 176.300 0.452 0.000 1.094 474 D CA -0.009 54.217 54.000 0.376 0.000 0.897 474 D CB 2.331 43.297 40.800 0.276 0.000 1.200 474 D HN -0.241 nan 8.370 nan 0.000 0.429 475 V N 2.139 122.285 119.914 0.386 0.000 2.668 475 V HA 0.125 4.245 4.120 0.000 0.000 0.304 475 V C -0.731 175.515 176.094 0.253 0.000 1.071 475 V CA -0.905 61.531 62.300 0.226 0.000 0.894 475 V CB 2.298 34.218 31.823 0.161 0.000 1.008 475 V HN 0.394 nan 8.190 nan 0.000 0.425 476 D N 3.366 123.856 120.400 0.151 0.000 2.373 476 D HA 0.301 4.942 4.640 0.000 0.000 0.227 476 D C 0.414 176.731 176.300 0.028 0.000 1.091 476 D CA -0.089 53.989 54.000 0.130 0.000 0.840 476 D CB 0.991 41.853 40.800 0.103 0.000 1.060 476 D HN 0.437 nan 8.370 nan 0.000 0.502 477 N N 2.523 121.127 118.700 -0.159 0.000 2.235 477 N HA 0.149 4.889 4.740 0.000 0.000 0.209 477 N C 1.249 176.314 175.510 -0.741 0.000 1.122 477 N CA 0.516 53.329 53.050 -0.396 0.000 0.845 477 N CB 1.021 39.035 38.487 -0.790 0.000 1.004 477 N HN 0.737 nan 8.380 nan 0.000 0.499 478 G N 2.085 110.270 108.800 -1.025 0.000 5.426 478 G HA2 -0.404 3.556 3.960 0.000 0.000 0.297 478 G HA3 -0.404 3.556 3.960 0.000 0.000 0.297 478 G C 0.852 175.743 174.900 -0.014 0.000 1.422 478 G CA 0.364 44.674 45.100 -1.318 0.000 0.938 478 G HN 0.447 nan 8.290 nan 0.000 0.754 479 N N 0.755 119.486 118.700 0.052 0.000 2.459 479 N HA 0.069 4.809 4.740 0.000 0.000 0.181 479 N C 0.410 176.139 175.510 0.365 0.000 1.046 479 N CA 1.649 54.845 53.050 0.244 0.000 0.904 479 N CB 0.120 38.734 38.487 0.212 0.000 0.964 479 N HN 0.829 nan 8.380 nan 0.000 0.444 480 Y N -1.605 118.842 120.300 0.244 0.000 2.609 480 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 480 Y C -1.340 174.721 175.900 0.269 0.000 1.129 480 Y CA -1.712 56.509 58.100 0.201 0.000 1.040 480 Y CB 0.547 39.022 38.460 0.025 0.000 1.310 480 Y HN -0.070 nan 8.280 nan 0.000 0.460 481 F N -1.104 119.019 119.950 0.288 0.000 2.678 481 F HA 0.815 5.342 4.527 0.000 0.000 0.308 481 F C -1.005 174.977 175.800 0.304 0.000 1.118 481 F CA -0.922 57.197 58.000 0.198 0.000 0.959 481 F CB 1.389 40.441 39.000 0.087 0.000 1.305 481 F HN 0.741 nan 8.300 nan 0.000 0.443 482 T N -0.347 114.529 114.554 0.536 0.000 2.934 482 T HA 0.696 5.046 4.350 0.000 0.000 0.283 482 T C -1.553 173.528 174.700 0.634 0.000 1.005 482 T CA -0.612 61.797 62.100 0.514 0.000 1.041 482 T CB 2.068 71.225 68.868 0.482 0.000 1.042 482 T HN 0.952 nan 8.240 nan 0.000 0.505 483 Y N -0.479 120.048 120.300 0.379 0.000 2.581 483 Y HA 0.516 5.066 4.550 0.000 0.000 0.337 483 Y C -1.160 174.925 175.900 0.308 0.000 1.108 483 Y CA -0.636 57.678 58.100 0.358 0.000 1.033 483 Y CB 2.133 40.840 38.460 0.411 0.000 1.318 483 Y HN 0.915 nan 8.280 nan 0.000 0.459 484 T N 3.747 118.158 114.554 -0.238 0.000 2.841 484 T HA 0.579 4.929 4.350 0.000 0.000 0.283 484 T C 0.225 174.823 174.700 -0.169 0.000 1.000 484 T CA -0.187 61.866 62.100 -0.077 0.000 0.977 484 T CB 1.406 70.266 68.868 -0.014 0.000 0.979 484 T HN 0.949 nan 8.240 nan 0.000 0.446 485 G N 1.777 110.688 108.800 0.186 0.000 2.570 485 G HA2 0.506 4.466 3.960 0.000 0.000 0.276 485 G HA3 0.506 4.466 3.960 0.000 0.000 0.276 485 G C -0.017 174.941 174.900 0.096 0.000 1.346 485 G CA -0.496 44.735 45.100 0.219 0.000 1.034 485 G HN 0.853 nan 8.290 nan 0.000 0.512 486 S N -2.333 113.433 115.700 0.110 0.000 2.648 486 S HA 0.890 5.361 4.470 0.000 0.000 0.305 486 S C 0.141 174.781 174.600 0.068 0.000 1.094 486 S CA 0.196 58.438 58.200 0.071 0.000 0.983 486 S CB 1.616 64.855 63.200 0.065 0.000 1.101 486 S HN 2.504 nan 8.310 nan 0.000 0.514 487 G N -0.796 108.027 108.800 0.039 0.000 2.525 487 G HA2 0.470 4.430 3.960 0.000 0.000 0.685 487 G HA3 0.470 4.430 3.960 0.000 0.000 0.685 487 G C 0.264 175.158 174.900 -0.011 0.000 1.290 487 G CA -0.134 44.979 45.100 0.021 0.000 0.915 487 G HN 2.686 nan 8.290 nan 0.000 0.548 501 S N 0.697 116.160 115.700 -0.396 0.000 2.497 501 S HA 0.271 4.741 4.470 0.000 0.000 0.218 501 S C 0.662 174.526 174.600 -1.227 0.000 1.023 501 S CA 0.435 58.297 58.200 -0.563 0.000 0.913 501 S CB 0.886 63.926 63.200 -0.267 0.000 0.800 501 S HN 0.608 nan 8.310 nan 0.000 0.505 502 S N 0.545 115.529 115.700 -1.194 0.000 2.615 502 S HA 0.479 4.949 4.470 0.000 0.000 0.269 502 S C -2.316 172.043 174.600 -0.402 0.000 1.161 502 S CA -1.035 56.615 58.200 -0.917 0.000 0.817 502 S CB 0.870 63.848 63.200 -0.370 0.000 1.131 502 S HN -0.074 nan 8.310 nan 0.000 0.467 503 D N 1.944 122.318 120.400 -0.044 0.000 2.424 503 D HA 0.221 4.861 4.640 0.000 0.000 0.244 503 D C 0.229 176.561 176.300 0.053 0.000 1.134 503 D CA 0.385 54.438 54.000 0.088 0.000 0.881 503 D CB 0.471 41.351 40.800 0.133 0.000 1.191 503 D HN 0.452 nan 8.370 nan 0.000 0.445 504 Q N 1.579 121.427 119.800 0.080 0.000 2.417 504 Q HA 0.254 4.594 4.340 0.000 0.000 0.241 504 Q C -0.050 176.133 176.000 0.305 0.000 1.008 504 Q CA 0.132 56.036 55.803 0.169 0.000 0.901 504 Q CB 1.110 29.980 28.738 0.221 0.000 1.259 504 Q HN 0.204 nan 8.270 nan 0.000 0.489 505 K N 0.987 121.566 120.400 0.298 0.000 2.385 505 K HA 0.321 4.642 4.320 0.000 0.000 0.248 505 K C -1.031 175.617 176.600 0.080 0.000 0.955 505 K CA -0.965 55.481 56.287 0.264 0.000 0.816 505 K CB 1.334 33.910 32.500 0.127 0.000 1.250 505 K HN 0.270 nan 8.250 nan 0.000 0.434 506 L N 2.949 124.128 121.223 -0.073 0.000 2.437 506 L HA 0.123 4.463 4.340 0.000 0.000 0.243 506 L C -0.569 176.174 176.870 -0.212 0.000 1.346 506 L CA 0.653 55.221 54.840 -0.455 0.000 1.233 506 L CB -1.003 40.677 42.059 -0.632 0.000 1.436 506 L HN 0.741 nan 8.230 nan 0.000 0.416 507 T N -1.430 113.043 114.554 -0.135 0.000 2.865 507 T HA 0.583 4.934 4.350 0.000 0.000 0.294 507 T C 0.349 175.010 174.700 -0.065 0.000 1.119 507 T CA -0.273 61.783 62.100 -0.074 0.000 1.007 507 T CB 1.431 70.285 68.868 -0.025 0.000 1.225 507 T HN 0.489 nan 8.240 nan 0.000 0.515 508 N N 0.711 119.384 118.700 -0.045 0.000 1.170 508 N HA -0.303 4.437 4.740 0.000 0.000 0.121 508 N C 0.827 176.309 175.510 -0.048 0.000 0.786 508 N CA 1.395 54.426 53.050 -0.031 0.000 0.876 508 N CB -1.089 37.392 38.487 -0.009 0.000 1.094 508 N HN 0.862 nan 8.380 nan 0.000 0.586 509 N N 0.603 119.286 118.700 -0.028 0.000 2.396 509 N HA 0.027 4.767 4.740 0.000 0.000 0.180 509 N C 0.830 176.296 175.510 -0.073 0.000 1.028 509 N CA 0.350 53.373 53.050 -0.045 0.000 0.893 509 N CB -0.088 38.397 38.487 -0.003 0.000 0.967 509 N HN 0.289 nan 8.380 nan 0.000 0.440 510 N N 1.208 119.880 118.700 -0.047 0.000 2.120 510 N HA -0.163 4.577 4.740 0.000 0.000 0.188 510 N C 1.614 177.031 175.510 -0.155 0.000 1.024 510 N CA 0.872 53.900 53.050 -0.037 0.000 0.852 510 N CB -0.212 38.250 38.487 -0.041 0.000 1.003 510 N HN 0.288 nan 8.380 nan 0.000 0.424 511 R N 0.734 121.114 120.500 -0.200 0.000 2.075 511 R HA 0.019 4.359 4.340 0.000 0.000 0.232 511 R C 2.038 178.216 176.300 -0.202 0.000 1.126 511 R CA 1.214 57.172 56.100 -0.237 0.000 0.963 511 R CB -0.232 29.963 30.300 -0.175 0.000 0.858 511 R HN 0.170 nan 8.270 nan 0.000 0.435 512 A N 1.337 124.062 122.820 -0.157 0.000 1.884 512 A HA -0.235 4.085 4.320 0.000 0.000 0.219 512 A C 2.044 179.519 177.584 -0.181 0.000 1.197 512 A CA 1.706 53.648 52.037 -0.159 0.000 0.637 512 A CB -0.811 18.093 19.000 -0.159 0.000 0.827 512 A HN 0.404 nan 8.150 nan 0.000 0.450 513 L N -0.619 120.477 121.223 -0.213 0.000 2.141 513 L HA 0.030 4.370 4.340 0.000 0.000 0.209 513 L C 2.627 179.396 176.870 -0.168 0.000 1.094 513 L CA 2.029 56.722 54.840 -0.245 0.000 0.763 513 L CB -0.698 41.060 42.059 -0.500 0.000 0.908 513 L HN 0.355 nan 8.230 nan 0.000 0.437 514 A N -0.672 122.010 122.820 -0.230 0.000 1.930 514 A HA -0.135 4.185 4.320 0.000 0.000 0.217 514 A C 2.248 179.622 177.584 -0.350 0.000 1.175 514 A CA 1.627 53.317 52.037 -0.579 0.000 0.627 514 A CB -0.814 17.484 19.000 -1.170 0.000 0.815 514 A HN 0.469 nan 8.150 nan 0.000 0.443 515 L N -0.305 120.784 121.223 -0.224 0.000 2.187 515 L HA -0.229 4.111 4.340 0.000 0.000 0.213 515 L C 2.017 178.840 176.870 -0.078 0.000 1.100 515 L CA 1.302 56.068 54.840 -0.123 0.000 0.765 515 L CB -0.607 41.383 42.059 -0.115 0.000 0.904 515 L HN 0.410 nan 8.230 nan 0.000 0.437 516 N N -0.839 117.818 118.700 -0.071 0.000 2.289 516 N HA -0.129 4.611 4.740 0.000 0.000 0.184 516 N C 0.808 176.351 175.510 0.055 0.000 1.016 516 N CA 0.502 53.533 53.050 -0.033 0.000 0.872 516 N CB -0.388 38.099 38.487 -0.000 0.000 0.973 516 N HN 0.282 nan 8.380 nan 0.000 0.433 517 C N 1.522 120.893 119.300 0.117 0.000 2.662 517 C HA -0.024 4.436 4.460 0.000 0.000 0.420 517 C C 0.923 176.042 174.990 0.216 0.000 1.314 517 C CA -0.687 58.473 59.018 0.236 0.000 1.963 517 C CB -0.754 27.229 27.740 0.405 0.000 2.686 517 C HN 0.501 nan 8.230 nan 0.000 0.609 518 H N 4.137 123.278 119.070 0.119 0.000 3.195 518 H HA 0.322 4.878 4.556 0.000 0.000 0.241 518 H C 0.003 175.382 175.328 0.084 0.000 1.823 518 H CA 0.526 56.616 56.048 0.071 0.000 1.466 518 H CB -0.258 29.534 29.762 0.050 0.000 1.819 518 H HN 0.738 nan 8.280 nan 0.000 0.575 519 S N 3.996 119.668 115.700 -0.047 0.000 2.558 519 S HA 0.281 4.751 4.470 0.000 0.000 0.277 519 S C -2.816 171.788 174.600 0.007 0.000 1.143 519 S CA -1.101 57.071 58.200 -0.047 0.000 0.865 519 S CB 1.438 64.672 63.200 0.057 0.000 1.102 519 S HN 0.433 nan 8.310 nan 0.000 0.454 520 P HA 0.298 nan 4.420 nan 0.000 0.272 520 P C -0.338 177.011 177.300 0.081 0.000 1.223 520 P CA -0.480 62.630 63.100 0.016 0.000 0.784 520 P CB 0.120 31.819 31.700 -0.000 0.000 0.923 521 I N 2.138 122.749 120.570 0.068 0.000 2.741 521 I HA -0.052 4.118 4.170 0.000 0.000 0.288 521 I C 0.295 176.487 176.117 0.125 0.000 1.192 521 I CA 0.684 62.043 61.300 0.098 0.000 1.426 521 I CB -0.908 37.097 38.000 0.009 0.000 1.367 521 I HN 0.356 nan 8.210 nan 0.000 0.563 522 N N 5.249 124.083 118.700 0.223 0.000 2.410 522 N HA 0.215 4.955 4.740 0.000 0.000 0.287 522 N C 0.347 175.996 175.510 0.230 0.000 1.044 522 N CA -0.580 52.572 53.050 0.170 0.000 0.881 522 N CB 1.002 39.555 38.487 0.109 0.000 1.405 522 N HN 0.515 nan 8.380 nan 0.000 0.490 523 E N 1.806 122.119 120.200 0.188 0.000 2.333 523 E HA -0.185 4.165 4.350 0.000 0.000 0.198 523 E C 0.762 177.609 176.600 0.411 0.000 1.007 523 E CA 0.979 57.537 56.400 0.264 0.000 0.845 523 E CB 0.172 29.981 29.700 0.182 0.000 0.766 523 E HN 0.579 nan 8.360 nan 0.000 0.507 524 K N -0.080 120.488 120.400 0.281 0.000 2.374 524 K HA 0.138 4.458 4.320 0.000 0.000 0.196 524 K C 0.276 177.007 176.600 0.218 0.000 1.023 524 K CA 0.578 56.993 56.287 0.213 0.000 1.103 524 K CB 0.452 33.012 32.500 0.100 0.000 0.848 524 K HN 0.142 nan 8.250 nan 0.000 0.528 525 G N -0.401 108.567 108.800 0.280 0.000 2.663 525 G HA2 0.197 4.157 3.960 0.000 0.000 0.686 525 G HA3 0.197 4.157 3.960 0.000 0.000 0.686 525 G C -1.122 173.570 174.900 -0.346 0.000 1.288 525 G CA -0.628 44.455 45.100 -0.028 0.000 0.836 525 G HN 0.459 nan 8.290 nan 0.000 0.584 526 A N -0.016 122.349 122.820 -0.758 0.000 2.608 526 A HA 0.833 5.153 4.320 0.000 0.000 0.292 526 A C -0.632 176.786 177.584 -0.277 0.000 1.066 526 A CA -0.091 51.699 52.037 -0.413 0.000 0.676 526 A CB 1.401 20.229 19.000 -0.287 0.000 1.277 526 A HN 1.003 nan 8.150 nan 0.000 0.413 527 E N 0.618 120.763 120.200 -0.093 0.000 2.202 527 E HA 0.598 4.948 4.350 0.000 0.000 0.272 527 E C 0.074 176.712 176.600 0.063 0.000 0.951 527 E CA -0.768 55.631 56.400 -0.001 0.000 0.813 527 E CB 2.117 31.804 29.700 -0.021 0.000 1.151 527 E HN 0.948 nan 8.360 nan 0.000 0.398 528 A N 1.826 124.730 122.820 0.140 0.000 2.445 528 A HA -0.017 4.303 4.320 0.000 0.000 0.242 528 A C 1.011 178.705 177.584 0.182 0.000 1.075 528 A CA 0.048 52.208 52.037 0.205 0.000 0.777 528 A CB 0.482 19.670 19.000 0.313 0.000 1.013 528 A HN 0.902 nan 8.150 nan 0.000 0.493 529 E N 0.337 120.654 120.200 0.194 0.000 2.014 529 E HA -0.132 4.219 4.350 0.000 0.000 0.190 529 E C -0.379 176.373 176.600 0.254 0.000 0.980 529 E CA 1.078 57.585 56.400 0.179 0.000 0.807 529 E CB 0.129 29.889 29.700 0.101 0.000 0.770 529 E HN 0.724 nan 8.360 nan 0.000 0.451 530 D N 0.093 120.727 120.400 0.391 0.000 2.454 530 D HA 0.005 4.645 4.640 0.000 0.000 0.247 530 D C 1.029 177.368 176.300 0.065 0.000 1.129 530 D CA -0.697 53.392 54.000 0.149 0.000 0.877 530 D CB 0.078 40.854 40.800 -0.040 0.000 1.082 530 D HN 0.331 nan 8.370 nan 0.000 0.537 531 W N 4.843 126.163 121.300 0.033 0.000 2.342 531 W HA -0.146 4.514 4.660 0.000 0.000 0.297 531 W C 0.723 177.229 176.519 -0.021 0.000 1.213 531 W CA 0.368 57.733 57.345 0.033 0.000 1.251 531 W CB -0.684 28.793 29.460 0.029 0.000 1.136 531 W HN 0.331 nan 8.180 nan 0.000 0.526 532 R N 0.815 120.702 120.500 -1.022 0.000 2.237 532 R HA -0.068 4.272 4.340 0.000 0.000 0.219 532 R C 2.216 178.211 176.300 -0.509 0.000 1.080 532 R CA 1.119 56.635 56.100 -0.974 0.000 0.995 532 R CB -0.342 29.344 30.300 -1.023 0.000 0.875 532 R HN 0.387 nan 8.270 nan 0.000 0.462 533 Q N 0.167 119.674 119.800 -0.489 0.000 2.451 533 Q HA 0.053 4.393 4.340 0.000 0.000 0.206 533 Q C 0.712 176.511 176.000 -0.335 0.000 0.947 533 Q CA 0.010 55.496 55.803 -0.528 0.000 0.937 533 Q CB 0.548 28.666 28.738 -1.033 0.000 1.025 533 Q HN 0.272 nan 8.270 nan 0.000 0.511 534 G N 0.912 109.618 108.800 -0.156 0.000 2.606 534 G HA2 0.059 4.019 3.960 0.000 0.000 0.252 534 G HA3 0.059 4.019 3.960 0.000 0.000 0.252 534 G C -0.488 174.370 174.900 -0.070 0.000 1.206 534 G CA -0.517 44.579 45.100 -0.006 0.000 0.861 534 G HN 0.073 nan 8.290 nan 0.000 0.561 535 K N 1.801 122.142 120.400 -0.097 0.000 2.350 535 K HA 0.148 4.468 4.320 0.000 0.000 0.279 535 K C -2.079 174.512 176.600 -0.015 0.000 1.027 535 K CA -1.028 55.145 56.287 -0.192 0.000 0.969 535 K CB 1.018 33.233 32.500 -0.475 0.000 0.954 535 K HN 0.321 nan 8.250 nan 0.000 0.474 536 P HA 0.063 nan 4.420 nan 0.000 0.275 536 P C -0.688 176.765 177.300 0.256 0.000 1.228 536 P CA -0.295 62.899 63.100 0.157 0.000 0.786 536 P CB 0.821 32.609 31.700 0.147 0.000 0.927 537 V N 4.233 124.299 119.914 0.254 0.000 2.444 537 V HA 0.333 4.453 4.120 0.000 0.000 0.294 537 V C 0.792 177.079 176.094 0.322 0.000 1.022 537 V CA -0.801 61.651 62.300 0.253 0.000 0.850 537 V CB 1.371 33.306 31.823 0.186 0.000 0.992 537 V HN 0.455 nan 8.190 nan 0.000 0.426 538 R N 2.912 123.609 120.500 0.327 0.000 2.389 538 R HA 0.529 4.869 4.340 0.000 0.000 0.295 538 R C -0.918 175.624 176.300 0.402 0.000 1.075 538 R CA -0.289 56.085 56.100 0.457 0.000 1.005 538 R CB 1.233 31.763 30.300 0.384 0.000 0.987 538 R HN 0.503 nan 8.270 nan 0.000 0.452 539 V N 4.505 124.685 119.914 0.443 0.000 2.409 539 V HA 0.283 4.403 4.120 0.000 0.000 0.291 539 V C -0.163 176.084 176.094 0.255 0.000 1.020 539 V CA -0.736 61.688 62.300 0.207 0.000 0.848 539 V CB 1.930 33.718 31.823 -0.058 0.000 0.990 539 V HN 0.447 nan 8.190 nan 0.000 0.430 540 V N 5.936 125.947 119.914 0.161 0.000 2.513 540 V HA 0.548 4.668 4.120 0.000 0.000 0.299 540 V C 0.068 176.185 176.094 0.039 0.000 1.035 540 V CA -0.814 61.600 62.300 0.190 0.000 0.889 540 V CB 2.032 33.961 31.823 0.176 0.000 0.988 540 V HN 0.784 nan 8.190 nan 0.000 0.440 541 R N 3.321 123.866 120.500 0.076 0.000 2.393 541 R HA 0.402 4.742 4.340 0.000 0.000 0.310 541 R C -0.343 175.984 176.300 0.045 0.000 0.968 541 R CA -0.475 55.632 56.100 0.012 0.000 0.867 541 R CB 1.358 31.669 30.300 0.019 0.000 1.124 541 R HN 0.765 nan 8.270 nan 0.000 0.450 542 N N 3.103 121.804 118.700 0.002 0.000 2.417 542 N HA 0.049 4.789 4.740 0.000 0.000 0.300 542 N C 1.053 176.560 175.510 -0.004 0.000 1.102 542 N CA -0.426 52.629 53.050 0.010 0.000 0.886 542 N CB 1.375 39.857 38.487 -0.010 0.000 1.203 542 N HN 0.518 nan 8.380 nan 0.000 0.496 543 M N 2.897 122.496 119.600 -0.002 0.000 2.260 543 M HA -0.100 4.380 4.480 0.000 0.000 0.261 543 M C 1.150 177.438 176.300 -0.020 0.000 1.066 543 M CA 1.661 56.955 55.300 -0.012 0.000 1.082 543 M CB -0.373 32.216 32.600 -0.018 0.000 1.388 543 M HN 0.423 nan 8.290 nan 0.000 0.419 544 K N 0.660 121.046 120.400 -0.024 0.000 2.362 544 K HA 0.078 4.398 4.320 0.000 0.000 0.200 544 K C 2.037 178.614 176.600 -0.038 0.000 1.046 544 K CA 0.870 57.139 56.287 -0.031 0.000 0.952 544 K CB -0.566 31.913 32.500 -0.035 0.000 0.753 544 K HN 0.667 nan 8.250 nan 0.000 0.466 545 G N 0.695 109.472 108.800 -0.037 0.000 2.598 545 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 545 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 545 G C 1.367 176.272 174.900 0.008 0.000 1.131 545 G CA 0.555 45.639 45.100 -0.027 0.000 0.785 545 G HN 0.389 nan 8.290 nan 0.000 0.539 546 G N 0.936 109.729 108.800 -0.012 0.000 2.470 546 G HA2 -0.145 3.815 3.960 0.000 0.000 0.220 546 G HA3 -0.145 3.815 3.960 0.000 0.000 0.220 546 G C 1.763 176.652 174.900 -0.019 0.000 1.121 546 G CA 0.971 46.056 45.100 -0.024 0.000 0.766 546 G HN 0.459 nan 8.290 nan 0.000 0.553 547 K N -0.621 119.779 120.400 0.001 0.000 2.148 547 K HA 0.013 4.333 4.320 0.000 0.000 0.204 547 K C 2.014 178.636 176.600 0.036 0.000 1.050 547 K CA 1.240 57.532 56.287 0.007 0.000 0.942 547 K CB -0.203 32.301 32.500 0.006 0.000 0.724 547 K HN 0.573 nan 8.250 nan 0.000 0.446 548 H N -1.307 117.728 119.070 -0.058 0.000 2.604 548 H HA 0.281 4.837 4.556 0.000 0.000 0.273 548 H C -0.406 174.894 175.328 -0.047 0.000 0.971 548 H CA 0.197 56.216 56.048 -0.048 0.000 1.249 548 H CB 0.718 30.446 29.762 -0.056 0.000 1.449 548 H HN -0.001 nan 8.280 nan 0.000 0.512 549 S N -0.237 115.448 115.700 -0.024 0.000 2.571 549 S HA 0.203 4.673 4.470 0.000 0.000 0.284 549 S C 0.439 174.948 174.600 -0.151 0.000 1.128 549 S CA -0.825 57.328 58.200 -0.079 0.000 0.970 549 S CB 1.172 64.405 63.200 0.055 0.000 1.039 549 S HN 0.563 nan 8.310 nan 0.000 0.485 550 K N 2.758 122.979 120.400 -0.299 0.000 2.504 550 K HA -0.001 4.319 4.320 0.000 0.000 0.195 550 K C 0.236 176.480 176.600 -0.594 0.000 1.036 550 K CA 1.099 57.115 56.287 -0.451 0.000 0.984 550 K CB -0.300 31.860 32.500 -0.567 0.000 0.788 550 K HN 0.664 nan 8.250 nan 0.000 0.488 551 Y N 1.470 121.576 120.300 -0.322 0.000 2.500 551 Y HA 0.291 4.842 4.550 0.000 0.000 0.270 551 Y C 1.196 176.950 175.900 -0.243 0.000 1.134 551 Y CA -0.315 57.504 58.100 -0.468 0.000 1.293 551 Y CB 0.076 38.043 38.460 -0.822 0.000 1.063 551 Y HN 0.098 nan 8.280 nan 0.000 0.534 552 A N 2.669 125.458 122.820 -0.052 0.000 2.445 552 A HA 0.245 4.565 4.320 0.000 0.000 0.242 552 A C -2.051 175.536 177.584 0.004 0.000 1.075 552 A CA -1.171 50.858 52.037 -0.013 0.000 0.777 552 A CB -0.468 18.518 19.000 -0.023 0.000 1.013 552 A HN 0.030 nan 8.150 nan 0.000 0.493 553 P HA 0.220 nan 4.420 nan 0.000 0.272 553 P C 0.624 177.928 177.300 0.006 0.000 1.223 553 P CA 0.392 63.514 63.100 0.037 0.000 0.784 553 P CB 1.104 32.836 31.700 0.054 0.000 0.923 554 A N 2.187 125.007 122.820 0.001 0.000 1.930 554 A HA -0.112 4.208 4.320 0.000 0.000 0.217 554 A C 0.996 178.570 177.584 -0.018 0.000 1.175 554 A CA 1.359 53.388 52.037 -0.012 0.000 0.627 554 A CB -0.637 18.355 19.000 -0.012 0.000 0.815 554 A HN 0.773 nan 8.150 nan 0.000 0.443 555 E N -3.199 116.990 120.200 -0.018 0.000 2.367 555 E HA 0.506 4.856 4.350 0.000 0.000 0.273 555 E C 0.379 176.958 176.600 -0.034 0.000 0.903 555 E CA -0.636 55.742 56.400 -0.036 0.000 0.764 555 E CB 1.215 30.885 29.700 -0.050 0.000 1.252 555 E HN 1.022 nan 8.360 nan 0.000 0.446 556 G N 2.208 110.973 108.800 -0.059 0.000 2.547 556 G HA2 -0.272 3.688 3.960 0.000 0.000 0.271 556 G HA3 -0.272 3.688 3.960 0.000 0.000 0.271 556 G C -0.706 174.216 174.900 0.037 0.000 1.209 556 G CA 0.119 45.192 45.100 -0.046 0.000 0.959 556 G HN 0.756 nan 8.290 nan 0.000 0.563 557 N N 0.347 119.121 118.700 0.124 0.000 2.229 557 N HA 0.622 5.362 4.740 0.000 0.000 0.298 557 N C -0.508 175.180 175.510 0.297 0.000 1.114 557 N CA -0.627 52.558 53.050 0.225 0.000 0.776 557 N CB 2.419 41.093 38.487 0.312 0.000 1.501 557 N HN 0.788 nan 8.380 nan 0.000 0.474 558 R N 1.516 122.191 120.500 0.291 0.000 2.564 558 R HA 0.191 4.531 4.340 0.000 0.000 0.284 558 R C -1.631 174.887 176.300 0.364 0.000 1.031 558 R CA -0.623 55.622 56.100 0.243 0.000 0.904 558 R CB 1.426 31.813 30.300 0.145 0.000 1.199 558 R HN 0.549 nan 8.270 nan 0.000 0.443 559 Y N 4.155 124.609 120.300 0.257 0.000 2.436 559 Y HA 0.190 4.740 4.550 0.000 0.000 0.343 559 Y C -0.185 175.846 175.900 0.219 0.000 1.008 559 Y CA -0.130 58.156 58.100 0.310 0.000 1.241 559 Y CB 1.108 39.796 38.460 0.381 0.000 1.153 559 Y HN 0.671 nan 8.280 nan 0.000 0.521 560 D N 3.917 124.196 120.400 -0.201 0.000 2.369 560 D HA 0.290 4.930 4.640 0.000 0.000 0.211 560 D C 0.992 177.138 176.300 -0.258 0.000 1.077 560 D CA 1.160 55.094 54.000 -0.109 0.000 0.842 560 D CB 0.450 41.412 40.800 0.270 0.000 0.947 560 D HN 0.899 nan 8.370 nan 0.000 0.509 561 G N 0.572 108.880 108.800 -0.821 0.000 2.466 561 G HA2 -0.162 3.798 3.960 0.000 0.000 0.316 561 G HA3 -0.162 3.798 3.960 0.000 0.000 0.316 561 G C -0.950 174.036 174.900 0.143 0.000 1.270 561 G CA -0.907 43.919 45.100 -0.458 0.000 0.982 561 G HN 0.008 nan 8.290 nan 0.000 0.506 562 I N 1.139 121.810 120.570 0.169 0.000 2.371 562 I HA 0.499 4.669 4.170 0.000 0.000 0.290 562 I C 0.151 176.397 176.117 0.214 0.000 1.028 562 I CA -0.265 61.196 61.300 0.267 0.000 1.345 562 I CB 0.183 38.291 38.000 0.180 0.000 1.407 562 I HN 0.484 nan 8.210 nan 0.000 0.501 563 Y N 5.081 125.499 120.300 0.197 0.000 2.598 563 Y HA 0.523 5.073 4.550 0.000 0.000 0.340 563 Y C 0.139 176.148 175.900 0.183 0.000 1.038 563 Y CA -0.916 57.304 58.100 0.199 0.000 1.100 563 Y CB 2.248 40.822 38.460 0.191 0.000 1.281 563 Y HN 0.370 nan 8.280 nan 0.000 0.488 564 K N 0.573 121.195 120.400 0.370 0.000 2.426 564 K HA 0.554 4.874 4.320 0.000 0.000 0.251 564 K C -1.676 175.098 176.600 0.289 0.000 0.941 564 K CA -0.982 55.492 56.287 0.313 0.000 0.808 564 K CB 2.564 35.270 32.500 0.343 0.000 1.265 564 K HN 0.271 nan 8.250 nan 0.000 0.432 565 V N 3.427 123.485 119.914 0.240 0.000 2.405 565 V HA 0.003 4.123 4.120 0.000 0.000 0.264 565 V C 1.031 177.298 176.094 0.289 0.000 1.048 565 V CA -0.049 62.396 62.300 0.242 0.000 0.966 565 V CB 0.955 32.926 31.823 0.247 0.000 1.015 565 V HN 0.668 nan 8.190 nan 0.000 0.477 566 V N 4.155 124.211 119.914 0.238 0.000 2.649 566 V HA 0.102 4.223 4.120 0.000 0.000 0.248 566 V C 0.766 176.980 176.094 0.200 0.000 1.054 566 V CA 1.315 63.725 62.300 0.184 0.000 1.073 566 V CB -0.212 31.610 31.823 -0.002 0.000 0.699 566 V HN 0.882 nan 8.190 nan 0.000 0.463 567 K N -0.179 120.389 120.400 0.280 0.000 2.572 567 K HA 0.405 4.725 4.320 0.000 0.000 0.263 567 K C -2.031 174.873 176.600 0.506 0.000 0.932 567 K CA -0.706 55.752 56.287 0.286 0.000 0.838 567 K CB 2.186 34.796 32.500 0.184 0.000 1.366 567 K HN 0.191 nan 8.250 nan 0.000 0.425 568 Y N -0.083 120.425 120.300 0.346 0.000 2.524 568 Y HA 0.846 5.396 4.550 0.000 0.000 0.347 568 Y C -1.545 174.627 175.900 0.453 0.000 1.005 568 Y CA -1.038 57.202 58.100 0.233 0.000 1.025 568 Y CB 1.212 39.620 38.460 -0.086 0.000 1.275 568 Y HN 0.717 nan 8.280 nan 0.000 0.460 569 W N 1.813 123.197 121.300 0.140 0.000 3.363 569 W HA 0.823 5.483 4.660 0.000 0.000 0.306 569 W C -3.566 172.790 176.519 -0.271 0.000 1.253 569 W CA -2.331 55.014 57.345 -0.001 0.000 1.195 569 W CB 1.378 30.785 29.460 -0.088 0.000 1.366 569 W HN 0.476 nan 8.180 nan 0.000 0.551 570 P HA 0.323 nan 4.420 nan 0.000 0.292 570 P C -1.250 175.826 177.300 -0.373 0.000 1.283 570 P CA -0.083 62.417 63.100 -1.000 0.000 0.835 570 P CB 2.159 33.143 31.700 -1.194 0.000 1.017 571 E N 1.709 121.697 120.200 -0.353 0.000 2.321 571 E HA 0.435 4.785 4.350 0.000 0.000 0.278 571 E C -0.969 175.547 176.600 -0.141 0.000 0.902 571 E CA -1.117 55.208 56.400 -0.125 0.000 0.758 571 E CB 1.672 31.400 29.700 0.047 0.000 1.213 571 E HN 0.250 nan 8.360 nan 0.000 0.426 572 R N 2.062 122.505 120.500 -0.094 0.000 2.202 572 R HA 0.342 4.682 4.340 0.000 0.000 0.334 572 R C 0.392 176.654 176.300 -0.063 0.000 1.036 572 R CA -0.144 55.904 56.100 -0.086 0.000 0.878 572 R CB 1.410 31.656 30.300 -0.090 0.000 1.067 572 R HN 0.704 nan 8.270 nan 0.000 0.457 573 G N 1.429 110.195 108.800 -0.056 0.000 2.653 573 G HA2 -0.048 3.912 3.960 0.000 0.000 0.265 573 G HA3 -0.048 3.912 3.960 0.000 0.000 0.265 573 G C 0.762 175.634 174.900 -0.046 0.000 1.237 573 G CA -0.539 44.536 45.100 -0.040 0.000 0.946 573 G HN 0.695 nan 8.290 nan 0.000 0.522 574 K N -1.097 119.286 120.400 -0.028 0.000 2.218 574 K HA -0.175 4.145 4.320 0.000 0.000 0.205 574 K C 2.287 178.858 176.600 -0.047 0.000 1.046 574 K CA 2.081 58.349 56.287 -0.032 0.000 0.933 574 K CB -0.328 32.165 32.500 -0.011 0.000 0.728 574 K HN 0.382 nan 8.250 nan 0.000 0.454 575 S N -0.024 115.661 115.700 -0.026 0.000 2.442 575 S HA 0.007 4.477 4.470 0.000 0.000 0.236 575 S C 1.738 176.202 174.600 -0.227 0.000 1.007 575 S CA 0.736 58.929 58.200 -0.012 0.000 0.965 575 S CB -0.547 62.748 63.200 0.158 0.000 0.773 575 S HN 0.734 nan 8.310 nan 0.000 0.504 576 G N -0.328 108.314 108.800 -0.264 0.000 2.176 576 G HA2 -0.186 3.774 3.960 0.000 0.000 0.232 576 G HA3 -0.186 3.774 3.960 0.000 0.000 0.232 576 G C -0.151 174.422 174.900 -0.545 0.000 0.986 576 G CA 0.028 44.864 45.100 -0.440 0.000 0.643 576 G HN 0.475 nan 8.290 nan 0.000 0.522 577 F N 0.651 120.569 119.950 -0.054 0.000 2.425 577 F HA 0.744 5.271 4.527 0.000 0.000 0.331 577 F C 0.536 176.279 175.800 -0.095 0.000 1.085 577 F CA -1.419 56.544 58.000 -0.062 0.000 1.028 577 F CB 1.462 40.431 39.000 -0.052 0.000 1.177 577 F HN 0.196 nan 8.300 nan 0.000 0.487 578 L N 3.988 125.267 121.223 0.094 0.000 2.371 578 L HA 0.793 5.133 4.340 0.000 0.000 0.272 578 L C -0.590 176.211 176.870 -0.116 0.000 1.124 578 L CA -0.839 53.954 54.840 -0.078 0.000 0.816 578 L CB 0.861 42.833 42.059 -0.146 0.000 1.129 578 L HN 0.418 nan 8.230 nan 0.000 0.448 579 V N 0.736 120.513 119.914 -0.228 0.000 2.914 579 V HA 0.625 4.745 4.120 0.000 0.000 0.314 579 V C -0.922 174.934 176.094 -0.397 0.000 1.084 579 V CA -0.898 61.271 62.300 -0.218 0.000 0.963 579 V CB 1.244 32.950 31.823 -0.196 0.000 1.025 579 V HN 0.916 nan 8.190 nan 0.000 0.432 580 W N 2.675 123.889 121.300 -0.143 0.000 2.351 580 W HA 0.748 5.408 4.660 0.000 0.000 0.311 580 W C 0.463 176.753 176.519 -0.381 0.000 1.168 580 W CA -0.291 56.906 57.345 -0.246 0.000 1.200 580 W CB 1.346 30.751 29.460 -0.092 0.000 1.221 580 W HN 0.457 nan 8.180 nan 0.000 0.519 581 R N 2.902 123.037 120.500 -0.609 0.000 2.803 581 R HA 0.549 4.889 4.340 0.000 0.000 0.276 581 R C -1.545 174.129 176.300 -1.043 0.000 0.978 581 R CA -1.475 54.099 56.100 -0.876 0.000 0.939 581 R CB 1.800 31.080 30.300 -1.699 0.000 1.179 581 R HN 0.519 nan 8.270 nan 0.000 0.472 582 Y N 0.486 120.666 120.300 -0.202 0.000 2.524 582 Y HA 0.490 5.040 4.550 0.000 0.000 0.347 582 Y C -0.507 175.565 175.900 0.286 0.000 1.005 582 Y CA -1.161 57.039 58.100 0.166 0.000 1.025 582 Y CB 2.096 40.707 38.460 0.253 0.000 1.275 582 Y HN 0.335 nan 8.280 nan 0.000 0.460 583 L N 3.694 125.212 121.223 0.492 0.000 2.343 583 L HA 0.699 5.040 4.340 0.000 0.000 0.278 583 L C -1.993 174.945 176.870 0.113 0.000 0.996 583 L CA -0.614 54.416 54.840 0.317 0.000 0.831 583 L CB 0.951 43.210 42.059 0.333 0.000 1.232 583 L HN 0.550 nan 8.230 nan 0.000 0.413 584 L N 5.143 126.258 121.223 -0.179 0.000 2.334 584 L HA 0.679 5.019 4.340 0.000 0.000 0.276 584 L C -0.210 176.614 176.870 -0.078 0.000 1.014 584 L CA -0.272 54.427 54.840 -0.235 0.000 0.815 584 L CB 1.793 43.460 42.059 -0.654 0.000 1.268 584 L HN 0.623 nan 8.230 nan 0.000 0.428 585 R N 1.700 122.271 120.500 0.118 0.000 2.686 585 R HA 0.521 4.861 4.340 0.000 0.000 0.286 585 R C -0.681 175.685 176.300 0.109 0.000 0.969 585 R CA -0.953 55.202 56.100 0.092 0.000 0.898 585 R CB 1.580 31.674 30.300 -0.344 0.000 1.183 585 R HN 0.601 nan 8.270 nan 0.000 0.456 586 R N 1.756 122.152 120.500 -0.173 0.000 2.442 586 R HA -0.004 4.336 4.340 0.000 0.000 0.291 586 R C -0.995 175.301 176.300 -0.006 0.000 1.069 586 R CA 0.373 56.138 56.100 -0.558 0.000 1.022 586 R CB 0.500 30.416 30.300 -0.640 0.000 0.976 586 R HN 0.459 nan 8.270 nan 0.000 0.443 587 D N 2.952 123.346 120.400 -0.010 0.000 2.405 587 D HA 0.194 4.834 4.640 0.000 0.000 0.264 587 D C -1.821 174.465 176.300 -0.024 0.000 1.240 587 D CA -0.292 53.743 54.000 0.058 0.000 0.893 587 D CB 0.441 41.236 40.800 -0.008 0.000 1.198 587 D HN 0.427 nan 8.370 nan 0.000 0.514 588 D N 0.718 121.092 120.400 -0.043 0.000 2.990 588 D HA 0.091 4.732 4.640 0.000 0.000 0.227 588 D C 1.058 177.332 176.300 -0.042 0.000 1.249 588 D CA -0.285 53.690 54.000 -0.042 0.000 0.891 588 D CB 1.998 42.755 40.800 -0.073 0.000 1.647 588 D HN 0.198 nan 8.370 nan 0.000 0.530 589 T N -0.150 114.389 114.554 -0.024 0.000 3.085 589 T HA 0.051 4.401 4.350 0.000 0.000 0.263 589 T C 0.638 175.317 174.700 -0.034 0.000 1.127 589 T CA 0.376 62.462 62.100 -0.024 0.000 1.103 589 T CB 0.313 69.174 68.868 -0.012 0.000 0.921 589 T HN 0.148 nan 8.240 nan 0.000 0.510 590 E N 2.970 123.144 120.200 -0.043 0.000 2.266 590 E HA 0.366 4.716 4.350 0.000 0.000 0.277 590 E C -2.382 174.153 176.600 -0.108 0.000 1.018 590 E CA -2.700 53.665 56.400 -0.059 0.000 0.840 590 E CB 1.105 30.780 29.700 -0.041 0.000 1.082 590 E HN 0.281 nan 8.360 nan 0.000 0.395 591 P HA 0.074 nan 4.420 nan 0.000 0.272 591 P C -0.610 176.513 177.300 -0.295 0.000 1.230 591 P CA -0.144 62.848 63.100 -0.181 0.000 0.788 591 P CB 0.635 32.247 31.700 -0.147 0.000 0.949 592 E N 2.630 122.548 120.200 -0.470 0.000 2.415 592 E HA 0.008 4.358 4.350 0.000 0.000 0.263 592 E C -1.542 174.583 176.600 -0.792 0.000 0.995 592 E CA -1.154 54.718 56.400 -0.881 0.000 0.915 592 E CB -0.071 28.691 29.700 -1.564 0.000 0.951 592 E HN 0.356 nan 8.360 nan 0.000 0.449 593 P HA -0.166 nan 4.420 nan 0.000 0.221 593 P C 0.375 177.640 177.300 -0.058 0.000 1.145 593 P CA 1.001 63.986 63.100 -0.192 0.000 0.795 593 P CB 0.007 31.698 31.700 -0.016 0.000 0.775 594 W N -0.238 121.102 121.300 0.066 0.000 3.047 594 W HA 0.151 4.811 4.660 -0.000 0.000 0.250 594 W C 0.394 176.953 176.519 0.067 0.000 1.314 594 W CA 0.302 57.695 57.345 0.080 0.000 1.540 594 W CB -1.875 27.678 29.460 0.156 0.000 1.127 594 W HN -0.187 nan 8.180 nan 0.000 0.679 595 T N -1.730 112.733 114.554 -0.152 0.000 2.847 595 T HA 0.229 4.580 4.350 0.000 0.000 0.279 595 T C 1.389 176.081 174.700 -0.012 0.000 0.984 595 T CA -0.661 61.414 62.100 -0.041 0.000 0.988 595 T CB 1.823 70.599 68.868 -0.153 0.000 1.040 595 T HN 0.144 nan 8.240 nan 0.000 0.528 596 R N 0.691 121.199 120.500 0.013 0.000 2.091 596 R HA -0.153 4.187 4.340 0.000 0.000 0.238 596 R C 1.735 178.023 176.300 -0.021 0.000 1.136 596 R CA 2.037 58.140 56.100 0.005 0.000 0.959 596 R CB -0.806 29.502 30.300 0.013 0.000 0.856 596 R HN 0.843 nan 8.270 nan 0.000 0.437 597 E N -0.809 119.367 120.200 -0.040 0.000 2.077 597 E HA -0.076 4.275 4.350 0.000 0.000 0.193 597 E C 1.900 178.458 176.600 -0.070 0.000 0.989 597 E CA 1.442 57.811 56.400 -0.051 0.000 0.800 597 E CB -0.538 29.127 29.700 -0.058 0.000 0.746 597 E HN 0.586 nan 8.360 nan 0.000 0.452 598 G N 0.920 109.655 108.800 -0.110 0.000 2.402 598 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 598 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 598 G C 1.368 176.226 174.900 -0.070 0.000 1.162 598 G CA 0.797 45.822 45.100 -0.125 0.000 0.777 598 G HN 0.159 nan 8.290 nan 0.000 0.539 599 K N 0.299 120.673 120.400 -0.042 0.000 2.057 599 K HA -0.070 4.250 4.320 0.000 0.000 0.207 599 K C 2.167 178.756 176.600 -0.019 0.000 1.049 599 K CA 1.371 57.648 56.287 -0.016 0.000 0.931 599 K CB -0.109 32.394 32.500 0.006 0.000 0.714 599 K HN 0.110 nan 8.250 nan 0.000 0.440 600 D N 0.262 120.649 120.400 -0.021 0.000 2.123 600 D HA -0.158 4.482 4.640 0.000 0.000 0.196 600 D C 1.947 178.233 176.300 -0.023 0.000 0.992 600 D CA 1.106 55.095 54.000 -0.019 0.000 0.833 600 D CB -0.060 40.730 40.800 -0.018 0.000 0.954 600 D HN 0.023 nan 8.370 nan 0.000 0.455 601 R N 0.385 120.866 120.500 -0.032 0.000 2.066 601 R HA -0.052 4.289 4.340 0.000 0.000 0.232 601 R C 2.117 178.401 176.300 -0.028 0.000 1.131 601 R CA 1.722 57.803 56.100 -0.031 0.000 0.955 601 R CB -0.910 29.364 30.300 -0.042 0.000 0.851 601 R HN 0.034 nan 8.270 nan 0.000 0.432 602 T N 1.195 115.729 114.554 -0.033 0.000 2.720 602 T HA -0.179 4.171 4.350 0.000 0.000 0.268 602 T C 1.722 176.406 174.700 -0.026 0.000 1.037 602 T CA 1.559 63.640 62.100 -0.032 0.000 1.144 602 T CB -0.299 68.550 68.868 -0.032 0.000 0.864 602 T HN 0.238 nan 8.240 nan 0.000 0.444 603 R N 1.281 121.768 120.500 -0.021 0.000 2.073 603 R HA -0.162 4.178 4.340 0.000 0.000 0.234 603 R C 2.567 178.858 176.300 -0.015 0.000 1.134 603 R CA 2.098 58.188 56.100 -0.016 0.000 0.952 603 R CB -0.368 29.924 30.300 -0.012 0.000 0.850 603 R HN 0.686 nan 8.270 nan 0.000 0.433 604 Q N -0.130 119.661 119.800 -0.015 0.000 2.224 604 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 604 Q C 1.969 177.962 176.000 -0.012 0.000 0.970 604 Q CA 1.299 57.095 55.803 -0.012 0.000 0.865 604 Q CB -0.266 28.466 28.738 -0.011 0.000 0.922 604 Q HN 0.365 nan 8.270 nan 0.000 0.445 605 L N 0.243 121.458 121.223 -0.014 0.000 2.492 605 L HA 0.215 4.555 4.340 0.000 0.000 0.223 605 L C 1.104 177.964 176.870 -0.017 0.000 1.132 605 L CA 0.376 55.208 54.840 -0.014 0.000 0.850 605 L CB -0.318 41.732 42.059 -0.015 0.000 0.966 605 L HN 0.609 nan 8.230 nan 0.000 0.454 606 G N 1.156 109.945 108.800 -0.019 0.000 2.221 606 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 606 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 606 G C 0.175 175.056 174.900 -0.032 0.000 1.041 606 G CA -0.131 44.956 45.100 -0.021 0.000 0.807 606 G HN 0.254 nan 8.290 nan 0.000 0.502 607 L N 1.000 122.198 121.223 -0.042 0.000 2.416 607 L HA 0.568 4.909 4.340 0.000 0.000 0.272 607 L C 1.100 177.930 176.870 -0.067 0.000 1.161 607 L CA 0.529 55.329 54.840 -0.066 0.000 0.845 607 L CB 0.812 42.822 42.059 -0.082 0.000 1.119 607 L HN 0.463 nan 8.230 nan 0.000 0.464 608 T N -0.107 114.399 114.554 -0.080 0.000 2.883 608 T HA 0.527 4.877 4.350 0.000 0.000 0.301 608 T C -0.308 174.336 174.700 -0.092 0.000 1.158 608 T CA -1.026 61.034 62.100 -0.067 0.000 1.007 608 T CB 1.809 70.652 68.868 -0.041 0.000 1.186 608 T HN 0.416 nan 8.240 nan 0.000 0.499 609 M N 0.000 119.557 119.600 -0.072 0.000 2.572 609 M HA 0.000 4.480 4.480 0.000 0.000 0.227 609 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 609 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 609 M HN 0.000 nan 8.290 nan 0.000 0.411