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_B DATA FIRST_RESID 413 DATA SEQUENCE TECTIVPANH FGPIPGVPVG TMWRFRVQVS ESGVHRPHVA GIHGRSNDGA DATA SEQUENCE YSLVLAGGYE DDVDNGNYFT YTGSGGXXXX XXXXXXXQSS DQKLTNNNRA DATA SEQUENCE LALNCHSPIN EKGAEAEDWR QGKPVRVVRN MKGGKHSKYA PAEGNRYDGI DATA SEQUENCE YKVVKYWPER GKSGFLVWRY LLRRDDTEPE PWTREGKDRT RQLGLTMQYP DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 413 T HA 0.000 nan 4.350 nan 0.000 0.228 413 T C 0.000 174.694 174.700 -0.010 0.000 1.109 413 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 413 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 414 E N 1.693 121.878 120.200 -0.025 0.000 2.343 414 E HA 0.440 4.788 4.350 -0.003 0.000 0.269 414 E C 0.243 176.812 176.600 -0.052 0.000 1.047 414 E CA -0.383 55.991 56.400 -0.043 0.000 0.874 414 E CB 0.913 30.576 29.700 -0.061 0.000 1.033 414 E HN 0.762 nan 8.360 nan 0.000 0.409 415 C N 3.915 123.174 119.300 -0.067 0.000 2.590 415 C HA 0.148 4.606 4.460 -0.003 0.000 0.411 415 C C 1.546 176.492 174.990 -0.073 0.000 1.420 415 C CA 0.752 59.726 59.018 -0.072 0.000 1.643 415 C CB -1.193 26.492 27.740 -0.091 0.000 2.528 415 C HN 0.826 nan 8.230 nan 0.000 0.606 416 T N 2.753 117.270 114.554 -0.063 0.000 3.010 416 T HA 0.061 4.409 4.350 -0.003 0.000 0.257 416 T C 1.327 175.986 174.700 -0.067 0.000 1.020 416 T CA 0.619 62.682 62.100 -0.061 0.000 0.938 416 T CB -0.301 68.539 68.868 -0.045 0.000 1.049 416 T HN 0.831 nan 8.240 nan 0.000 0.522 417 I N 0.971 121.496 120.570 -0.075 0.000 2.546 417 I HA 0.208 4.376 4.170 -0.003 0.000 0.255 417 I C 0.565 176.614 176.117 -0.114 0.000 1.163 417 I CA -0.036 61.216 61.300 -0.080 0.000 1.457 417 I CB -0.412 37.544 38.000 -0.074 0.000 1.092 417 I HN 0.198 nan 8.210 nan 0.000 0.434 418 V N -2.315 117.506 119.914 -0.156 0.000 3.040 418 V HA 0.700 4.818 4.120 -0.003 0.000 0.312 418 V C -2.731 173.281 176.094 -0.137 0.000 1.115 418 V CA -2.012 60.171 62.300 -0.195 0.000 0.998 418 V CB 1.236 32.785 31.823 -0.458 0.000 1.042 418 V HN -0.056 nan 8.190 nan 0.000 0.433 419 P HA 0.303 nan 4.420 nan 0.000 0.274 419 P C 0.739 177.960 177.300 -0.131 0.000 1.246 419 P CA 0.259 63.306 63.100 -0.090 0.000 0.795 419 P CB 1.369 33.032 31.700 -0.063 0.000 1.006 420 A N 2.274 125.008 122.820 -0.143 0.000 2.024 420 A HA -0.202 4.116 4.320 -0.003 0.000 0.220 420 A C 1.425 178.741 177.584 -0.447 0.000 1.164 420 A CA 1.824 53.758 52.037 -0.171 0.000 0.643 420 A CB -1.256 17.686 19.000 -0.096 0.000 0.806 420 A HN 0.745 nan 8.150 nan 0.000 0.451 421 N N -0.476 117.916 118.700 -0.513 0.000 2.295 421 N HA 0.006 4.744 4.740 -0.003 0.000 0.221 421 N C 0.018 175.096 175.510 -0.720 0.000 1.129 421 N CA -0.240 52.236 53.050 -0.957 0.000 0.836 421 N CB -1.086 37.152 38.487 -0.414 0.000 1.040 421 N HN 0.587 nan 8.380 nan 0.000 0.494 422 H N 0.453 119.195 119.070 -0.547 0.000 3.004 422 H HA 0.176 4.731 4.556 -0.003 0.000 0.316 422 H C -0.858 174.317 175.328 -0.255 0.000 1.014 422 H CA 0.122 56.011 56.048 -0.266 0.000 1.454 422 H CB 0.046 29.717 29.762 -0.151 0.000 1.472 422 H HN -0.029 nan 8.280 nan 0.000 0.571 423 F N 4.099 123.828 119.950 -0.369 0.000 2.399 423 F HA 0.481 5.006 4.527 -0.003 0.000 0.334 423 F C 1.227 176.692 175.800 -0.558 0.000 1.097 423 F CA 0.908 58.761 58.000 -0.245 0.000 1.076 423 F CB 1.530 40.483 39.000 -0.079 0.000 1.162 423 F HN 0.976 nan 8.300 nan 0.000 0.495 424 G N 2.859 111.664 108.800 0.008 0.000 2.566 424 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.599 424 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.599 424 G C -3.227 171.797 174.900 0.207 0.000 1.292 424 G CA -1.558 43.580 45.100 0.062 0.000 0.922 424 G HN 0.448 nan 8.290 nan 0.000 0.514 425 P HA 0.392 nan 4.420 nan 0.000 0.269 425 P C 0.240 177.702 177.300 0.271 0.000 1.215 425 P CA -0.367 62.894 63.100 0.267 0.000 0.780 425 P CB 0.388 32.240 31.700 0.253 0.000 0.898 426 I N 3.381 124.006 120.570 0.092 0.000 2.371 426 I HA 0.190 4.358 4.170 -0.003 0.000 0.290 426 I C -2.014 174.109 176.117 0.010 0.000 1.028 426 I CA -3.071 58.228 61.300 -0.001 0.000 1.345 426 I CB -0.033 37.927 38.000 -0.067 0.000 1.407 426 I HN 0.148 nan 8.210 nan 0.000 0.501 427 P HA 0.120 nan 4.420 nan 0.000 0.261 427 P C 0.867 178.172 177.300 0.009 0.000 1.183 427 P CA 0.728 63.828 63.100 0.001 0.000 0.761 427 P CB 0.420 32.102 31.700 -0.030 0.000 0.785 428 G N 1.792 110.610 108.800 0.030 0.000 2.176 428 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.253 428 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.253 428 G C -0.016 174.913 174.900 0.049 0.000 0.979 428 G CA -0.144 44.976 45.100 0.032 0.000 0.641 428 G HN 0.515 nan 8.290 nan 0.000 0.530 429 V N 3.257 123.209 119.914 0.064 0.000 2.266 429 V HA 0.444 4.562 4.120 -0.003 0.000 0.271 429 V C -1.418 174.764 176.094 0.147 0.000 1.032 429 V CA -1.286 61.070 62.300 0.093 0.000 0.806 429 V CB 1.366 33.243 31.823 0.090 0.000 1.052 429 V HN 0.274 nan 8.190 nan 0.000 0.449 430 P HA 0.267 nan 4.420 nan 0.000 0.276 430 P C -0.022 177.448 177.300 0.283 0.000 1.244 430 P CA -0.228 62.978 63.100 0.177 0.000 0.801 430 P CB 1.300 33.046 31.700 0.077 0.000 1.006 431 V N 1.302 121.354 119.914 0.231 0.000 2.644 431 V HA 0.222 4.340 4.120 -0.003 0.000 0.305 431 V C 1.776 177.879 176.094 0.016 0.000 1.053 431 V CA 2.167 64.496 62.300 0.049 0.000 1.186 431 V CB -0.454 31.304 31.823 -0.108 0.000 0.895 431 V HN 1.113 nan 8.190 nan 0.000 0.490 432 G N 3.480 112.280 108.800 0.000 0.000 2.213 432 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.226 432 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.226 432 G C 0.333 175.179 174.900 -0.090 0.000 0.992 432 G CA 0.010 45.090 45.100 -0.033 0.000 0.632 432 G HN 0.767 nan 8.290 nan 0.000 0.511 433 T N 1.805 116.288 114.554 -0.120 0.000 2.940 433 T HA 0.512 4.860 4.350 -0.003 0.000 0.309 433 T C 0.429 174.714 174.700 -0.692 0.000 1.056 433 T CA 0.735 62.581 62.100 -0.423 0.000 1.137 433 T CB 0.751 69.327 68.868 -0.487 0.000 0.976 433 T HN 0.322 nan 8.240 nan 0.000 0.547 434 M N 3.034 122.149 119.600 -0.809 0.000 2.395 434 M HA 0.457 4.935 4.480 -0.003 0.000 0.307 434 M C -1.163 174.731 176.300 -0.676 0.000 1.091 434 M CA -0.555 54.401 55.300 -0.572 0.000 0.919 434 M CB 2.262 34.687 32.600 -0.293 0.000 1.662 434 M HN 0.536 nan 8.290 nan 0.000 0.440 435 W N 0.945 122.201 121.300 -0.074 0.000 2.915 435 W HA 0.425 5.082 4.660 -0.005 0.000 0.337 435 W C 0.427 176.856 176.519 -0.150 0.000 1.102 435 W CA -0.797 56.489 57.345 -0.099 0.000 1.224 435 W CB 1.557 31.002 29.460 -0.026 0.000 1.416 435 W HN 0.669 nan 8.180 nan 0.000 0.503 436 R N 1.130 121.635 120.500 0.008 0.000 2.073 436 R HA 0.066 4.404 4.340 -0.003 0.000 0.229 436 R C -0.042 176.046 176.300 -0.353 0.000 1.120 436 R CA 1.435 57.387 56.100 -0.246 0.000 0.967 436 R CB -0.253 29.856 30.300 -0.318 0.000 0.862 436 R HN 0.257 nan 8.270 nan 0.000 0.436 437 F N -0.474 119.542 119.950 0.111 0.000 2.561 437 F HA 0.454 4.980 4.527 -0.001 0.000 0.321 437 F C 1.222 177.013 175.800 -0.014 0.000 1.065 437 F CA -1.129 56.898 58.000 0.046 0.000 0.934 437 F CB 1.365 40.380 39.000 0.024 0.000 1.215 437 F HN -0.309 nan 8.300 nan 0.000 0.471 438 R N 0.541 121.139 120.500 0.163 0.000 2.105 438 R HA -0.115 4.223 4.340 -0.003 0.000 0.239 438 R C 2.066 178.290 176.300 -0.126 0.000 1.135 438 R CA 1.080 57.190 56.100 0.016 0.000 0.967 438 R CB -0.713 29.613 30.300 0.043 0.000 0.861 438 R HN 0.576 nan 8.270 nan 0.000 0.442 439 V N 1.404 121.217 119.914 -0.168 0.000 2.407 439 V HA -0.282 3.836 4.120 -0.003 0.000 0.248 439 V C 2.061 178.009 176.094 -0.243 0.000 1.055 439 V CA 1.796 63.871 62.300 -0.376 0.000 1.049 439 V CB -0.145 31.467 31.823 -0.352 0.000 0.662 439 V HN 0.387 nan 8.190 nan 0.000 0.455 440 Q N -0.881 118.847 119.800 -0.121 0.000 2.079 440 Q HA -0.134 4.204 4.340 -0.003 0.000 0.200 440 Q C 2.221 177.906 176.000 -0.525 0.000 0.974 440 Q CA 1.881 57.599 55.803 -0.142 0.000 0.840 440 Q CB -0.242 28.562 28.738 0.111 0.000 0.898 440 Q HN 0.613 nan 8.270 nan 0.000 0.430 441 V N 0.582 120.088 119.914 -0.680 0.000 2.392 441 V HA -0.279 3.839 4.120 -0.003 0.000 0.249 441 V C 2.342 178.090 176.094 -0.577 0.000 1.059 441 V CA 1.951 63.628 62.300 -1.039 0.000 1.051 441 V CB -0.708 30.738 31.823 -0.628 0.000 0.658 441 V HN 0.369 nan 8.190 nan 0.000 0.455 442 S N -0.205 115.296 115.700 -0.332 0.000 2.355 442 S HA -0.228 4.240 4.470 -0.003 0.000 0.222 442 S C 1.954 176.449 174.600 -0.176 0.000 1.031 442 S CA 1.781 59.863 58.200 -0.198 0.000 0.993 442 S CB -0.300 62.850 63.200 -0.083 0.000 0.859 442 S HN 0.724 nan 8.310 nan 0.000 0.453 443 E N 0.896 120.991 120.200 -0.173 0.000 2.204 443 E HA -0.103 4.245 4.350 -0.003 0.000 0.195 443 E C 2.209 178.744 176.600 -0.108 0.000 0.990 443 E CA 1.277 57.612 56.400 -0.108 0.000 0.821 443 E CB -0.197 29.458 29.700 -0.075 0.000 0.750 443 E HN 0.764 nan 8.360 nan 0.000 0.477 444 S N -0.757 114.837 115.700 -0.176 0.000 2.481 444 S HA 0.043 4.511 4.470 -0.003 0.000 0.231 444 S C 1.767 176.298 174.600 -0.115 0.000 0.996 444 S CA 0.682 58.818 58.200 -0.106 0.000 0.942 444 S CB 0.200 63.324 63.200 -0.127 0.000 0.768 444 S HN 0.397 nan 8.310 nan 0.000 0.520 445 G N 0.122 108.831 108.800 -0.153 0.000 2.225 445 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.254 445 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.254 445 G C 0.816 175.648 174.900 -0.114 0.000 0.988 445 G CA 0.325 45.349 45.100 -0.127 0.000 0.625 445 G HN 0.631 nan 8.290 nan 0.000 0.527 446 V N -0.225 119.586 119.914 -0.170 0.000 2.358 446 V HA 0.092 4.210 4.120 -0.003 0.000 0.246 446 V C 1.116 177.217 176.094 0.011 0.000 1.047 446 V CA 2.374 64.590 62.300 -0.140 0.000 1.035 446 V CB -0.129 31.537 31.823 -0.261 0.000 0.658 446 V HN 0.690 nan 8.190 nan 0.000 0.452 447 H N -1.066 117.913 119.070 -0.152 0.000 3.108 447 H HA 0.416 4.970 4.556 -0.004 0.000 0.301 447 H C 0.982 176.248 175.328 -0.105 0.000 1.139 447 H CA -0.488 55.522 56.048 -0.065 0.000 1.552 447 H CB 0.613 30.349 29.762 -0.043 0.000 1.663 447 H HN -0.043 nan 8.280 nan 0.000 0.517 448 R N 2.726 122.969 120.500 -0.428 0.000 2.075 448 R HA 0.014 4.352 4.340 -0.003 0.000 0.232 448 R C -1.460 174.630 176.300 -0.351 0.000 1.126 448 R CA 0.381 56.245 56.100 -0.393 0.000 0.963 448 R CB -1.000 28.991 30.300 -0.514 0.000 0.858 448 R HN 0.434 nan 8.270 nan 0.000 0.435 449 P HA -0.022 nan 4.420 nan 0.000 0.268 449 P C -0.252 177.066 177.300 0.029 0.000 1.204 449 P CA 0.670 63.614 63.100 -0.260 0.000 0.768 449 P CB 0.432 31.982 31.700 -0.251 0.000 0.842 450 H N 0.825 119.840 119.070 -0.093 0.000 2.470 450 H HA -0.024 4.530 4.556 -0.004 0.000 0.289 450 H C 1.090 176.428 175.328 0.017 0.000 1.033 450 H CA 0.717 56.744 56.048 -0.035 0.000 1.331 450 H CB 0.425 30.160 29.762 -0.044 0.000 1.414 450 H HN 0.153 nan 8.280 nan 0.000 0.545 451 V N -0.120 119.882 119.914 0.147 0.000 3.029 451 V HA 0.212 4.330 4.120 -0.003 0.000 0.230 451 V C 0.983 177.145 176.094 0.113 0.000 1.254 451 V CA 0.386 62.750 62.300 0.106 0.000 1.276 451 V CB 0.142 32.008 31.823 0.071 0.000 1.080 451 V HN 0.270 nan 8.190 nan 0.000 0.495 452 A N 0.823 123.708 122.820 0.109 0.000 2.483 452 A HA 0.446 4.764 4.320 -0.003 0.000 0.238 452 A C 1.509 179.238 177.584 0.241 0.000 1.070 452 A CA 0.624 52.739 52.037 0.130 0.000 0.770 452 A CB 0.160 19.219 19.000 0.099 0.000 1.008 452 A HN 0.519 nan 8.150 nan 0.000 0.497 453 G N 0.387 109.305 108.800 0.196 0.000 2.813 453 G HA2 0.352 4.310 3.960 -0.003 0.000 0.209 453 G HA3 0.352 4.310 3.960 -0.003 0.000 0.209 453 G C 0.310 175.355 174.900 0.242 0.000 1.150 453 G CA 0.705 45.909 45.100 0.175 0.000 0.785 453 G HN 0.748 nan 8.290 nan 0.000 0.535 454 I N -1.538 119.229 120.570 0.327 0.000 2.802 454 I HA 0.465 4.633 4.170 -0.003 0.000 0.298 454 I C -1.613 174.691 176.117 0.311 0.000 1.176 454 I CA -1.256 60.240 61.300 0.325 0.000 1.025 454 I CB 2.676 40.788 38.000 0.186 0.000 1.243 454 I HN 0.057 nan 8.210 nan 0.000 0.424 455 H N 5.915 125.073 119.070 0.145 0.000 2.646 455 H HA 0.717 5.271 4.556 -0.003 0.000 0.328 455 H C -0.927 174.412 175.328 0.018 0.000 0.998 455 H CA -0.469 55.607 56.048 0.047 0.000 1.225 455 H CB 1.606 31.353 29.762 -0.025 0.000 1.457 455 H HN 0.852 nan 8.280 nan 0.000 0.505 456 G N 3.678 112.419 108.800 -0.098 0.000 2.606 456 G HA2 0.377 4.335 3.960 -0.003 0.000 0.300 456 G HA3 0.377 4.335 3.960 -0.003 0.000 0.300 456 G C -1.654 173.142 174.900 -0.173 0.000 1.360 456 G CA -0.965 43.865 45.100 -0.450 0.000 0.783 456 G HN 0.573 nan 8.290 nan 0.000 0.484 457 R N 0.024 120.390 120.500 -0.223 0.000 2.532 457 R HA 0.389 4.727 4.340 -0.003 0.000 0.297 457 R C 1.182 177.439 176.300 -0.072 0.000 0.984 457 R CA -0.129 55.941 56.100 -0.051 0.000 0.884 457 R CB 2.009 32.338 30.300 0.048 0.000 1.182 457 R HN 0.668 nan 8.270 nan 0.000 0.442 458 S N 1.254 116.927 115.700 -0.046 0.000 2.440 458 S HA -0.184 4.284 4.470 -0.003 0.000 0.238 458 S C 1.086 175.659 174.600 -0.045 0.000 1.010 458 S CA 1.476 59.642 58.200 -0.057 0.000 0.972 458 S CB -0.209 62.966 63.200 -0.042 0.000 0.774 458 S HN 0.769 nan 8.310 nan 0.000 0.501 459 N N 0.111 118.800 118.700 -0.018 0.000 2.203 459 N HA 0.192 4.930 4.740 -0.003 0.000 0.207 459 N C 0.338 175.861 175.510 0.021 0.000 1.130 459 N CA 0.412 53.461 53.050 -0.002 0.000 0.861 459 N CB 0.323 38.815 38.487 0.008 0.000 1.005 459 N HN 0.424 nan 8.380 nan 0.000 0.507 460 D N -0.738 119.679 120.400 0.028 0.000 3.050 460 D HA 0.352 4.990 4.640 -0.003 0.000 0.281 460 D C 0.378 176.756 176.300 0.131 0.000 1.246 460 D CA 1.362 55.428 54.000 0.109 0.000 1.073 460 D CB 0.932 41.839 40.800 0.178 0.000 1.382 460 D HN 0.271 nan 8.370 nan 0.000 0.433 461 G N -0.470 108.324 108.800 -0.010 0.000 2.369 461 G HA2 0.472 4.430 3.960 -0.003 0.000 0.293 461 G HA3 0.472 4.430 3.960 -0.003 0.000 0.293 461 G C -1.502 173.132 174.900 -0.443 0.000 1.301 461 G CA -0.166 44.902 45.100 -0.053 0.000 0.913 461 G HN 0.469 nan 8.290 nan 0.000 0.540 462 A N -0.702 121.930 122.820 -0.313 0.000 2.274 462 A HA 0.733 5.051 4.320 -0.003 0.000 0.309 462 A C 0.250 177.610 177.584 -0.373 0.000 1.226 462 A CA -0.366 51.413 52.037 -0.430 0.000 0.853 462 A CB 0.427 19.300 19.000 -0.211 0.000 1.146 462 A HN 0.917 nan 8.150 nan 0.000 0.518 463 Y N 1.800 121.999 120.300 -0.169 0.000 2.436 463 Y HA 0.195 4.743 4.550 -0.003 0.000 0.288 463 Y C 1.261 177.184 175.900 0.038 0.000 1.112 463 Y CA 0.689 58.663 58.100 -0.209 0.000 1.220 463 Y CB 0.105 38.298 38.460 -0.444 0.000 1.073 463 Y HN 0.764 nan 8.280 nan 0.000 0.552 464 S N -0.067 115.764 115.700 0.218 0.000 2.567 464 S HA 0.683 5.151 4.470 -0.003 0.000 0.270 464 S C -1.476 173.298 174.600 0.290 0.000 1.152 464 S CA -1.012 57.370 58.200 0.304 0.000 0.835 464 S CB 1.616 65.082 63.200 0.444 0.000 1.115 464 S HN 0.224 nan 8.310 nan 0.000 0.459 465 L N -1.136 120.163 121.223 0.126 0.000 2.469 465 L HA 1.002 5.340 4.340 -0.003 0.000 0.256 465 L C -1.570 175.141 176.870 -0.266 0.000 1.006 465 L CA -0.958 53.845 54.840 -0.063 0.000 0.832 465 L CB 1.453 43.417 42.059 -0.157 0.000 1.421 465 L HN 0.566 nan 8.230 nan 0.000 0.410 466 V N 2.436 122.146 119.914 -0.339 0.000 2.495 466 V HA 0.522 4.640 4.120 -0.003 0.000 0.298 466 V C -0.262 175.763 176.094 -0.115 0.000 1.031 466 V CA -0.440 61.693 62.300 -0.278 0.000 0.871 466 V CB 1.717 33.327 31.823 -0.356 0.000 0.988 466 V HN 0.678 nan 8.190 nan 0.000 0.432 467 L N 4.363 125.509 121.223 -0.128 0.000 2.262 467 L HA 0.676 5.014 4.340 -0.003 0.000 0.288 467 L C 0.603 177.431 176.870 -0.069 0.000 1.035 467 L CA -0.226 54.550 54.840 -0.106 0.000 0.820 467 L CB 1.395 43.300 42.059 -0.256 0.000 1.204 467 L HN 0.777 nan 8.230 nan 0.000 0.424 468 A N 2.186 124.976 122.820 -0.050 0.000 2.594 468 A HA 0.631 4.949 4.320 -0.003 0.000 0.292 468 A C 0.963 178.508 177.584 -0.065 0.000 1.026 468 A CA 0.351 52.361 52.037 -0.044 0.000 0.983 468 A CB 0.406 19.386 19.000 -0.034 0.000 1.233 468 A HN 0.948 nan 8.150 nan 0.000 0.519 469 G N -0.760 107.979 108.800 -0.102 0.000 2.792 469 G HA2 0.143 4.101 3.960 -0.003 0.000 0.201 469 G HA3 0.143 4.101 3.960 -0.003 0.000 0.201 469 G C 1.757 176.464 174.900 -0.322 0.000 1.322 469 G CA 1.029 46.022 45.100 -0.179 0.000 0.910 469 G HN 2.085 nan 8.290 nan 0.000 0.535 470 G N 0.162 108.815 108.800 -0.246 0.000 3.434 470 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.343 470 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.343 470 G C 0.619 175.225 174.900 -0.490 0.000 1.240 470 G CA 1.916 46.826 45.100 -0.316 0.000 0.996 470 G HN 1.743 nan 8.290 nan 0.000 0.650 471 Y N -0.200 119.960 120.300 -0.233 0.000 2.965 471 Y HA 0.620 5.169 4.550 -0.003 0.000 0.310 471 Y C 1.320 177.156 175.900 -0.105 0.000 1.480 471 Y CA -0.056 57.961 58.100 -0.138 0.000 1.094 471 Y CB 0.509 38.912 38.460 -0.094 0.000 1.377 471 Y HN 0.429 nan 8.280 nan 0.000 0.514 472 E N -0.420 119.908 120.200 0.214 0.000 2.367 472 E HA 0.025 4.373 4.350 -0.003 0.000 0.204 472 E C 0.055 176.766 176.600 0.185 0.000 0.840 472 E CA 0.877 57.389 56.400 0.187 0.000 1.051 472 E CB -0.132 29.653 29.700 0.141 0.000 1.051 472 E HN 0.695 nan 8.360 nan 0.000 0.509 473 D N 1.919 122.411 120.400 0.152 0.000 2.363 473 D HA 0.016 4.654 4.640 -0.003 0.000 0.226 473 D C -0.400 176.015 176.300 0.192 0.000 1.020 473 D CA 0.401 54.488 54.000 0.146 0.000 0.892 473 D CB 0.103 40.967 40.800 0.106 0.000 0.900 473 D HN 0.181 nan 8.370 nan 0.000 0.531 474 D N 0.410 120.947 120.400 0.228 0.000 2.345 474 D HA 0.181 4.820 4.640 -0.003 0.000 0.247 474 D C 0.132 176.689 176.300 0.428 0.000 1.108 474 D CA -0.003 54.179 54.000 0.304 0.000 0.894 474 D CB 2.261 43.196 40.800 0.224 0.000 1.203 474 D HN -0.225 nan 8.370 nan 0.000 0.430 475 V N 2.018 122.144 119.914 0.354 0.000 2.623 475 V HA 0.137 4.255 4.120 -0.003 0.000 0.304 475 V C -0.575 175.647 176.094 0.213 0.000 1.054 475 V CA -0.911 61.515 62.300 0.210 0.000 0.882 475 V CB 2.209 34.124 31.823 0.154 0.000 1.002 475 V HN 0.390 nan 8.190 nan 0.000 0.424 476 D N 3.409 123.863 120.400 0.090 0.000 2.373 476 D HA 0.306 4.944 4.640 -0.003 0.000 0.227 476 D C 0.357 176.613 176.300 -0.074 0.000 1.091 476 D CA -0.139 53.894 54.000 0.055 0.000 0.840 476 D CB 0.964 41.782 40.800 0.030 0.000 1.060 476 D HN 0.447 nan 8.370 nan 0.000 0.502 477 N N 2.598 121.124 118.700 -0.291 0.000 2.238 477 N HA 0.181 4.919 4.740 -0.003 0.000 0.222 477 N C 1.210 176.224 175.510 -0.827 0.000 1.133 477 N CA 0.446 53.182 53.050 -0.523 0.000 0.854 477 N CB 1.159 39.029 38.487 -1.028 0.000 1.041 477 N HN 0.721 nan 8.380 nan 0.000 0.510 478 G N 2.230 110.400 108.800 -1.050 0.000 5.347 478 G HA2 -0.396 3.562 3.960 -0.003 0.000 0.299 478 G HA3 -0.396 3.562 3.960 -0.003 0.000 0.299 478 G C 0.846 175.770 174.900 0.040 0.000 1.492 478 G CA 0.321 44.712 45.100 -1.183 0.000 0.991 478 G HN 0.425 nan 8.290 nan 0.000 0.749 479 N N 0.896 119.673 118.700 0.129 0.000 2.459 479 N HA 0.053 4.791 4.740 -0.003 0.000 0.181 479 N C 0.512 176.250 175.510 0.380 0.000 1.046 479 N CA 1.747 54.965 53.050 0.280 0.000 0.904 479 N CB 0.080 38.708 38.487 0.235 0.000 0.964 479 N HN 0.846 nan 8.380 nan 0.000 0.444 480 Y N -1.432 119.004 120.300 0.227 0.000 2.597 480 Y HA 0.574 5.122 4.550 -0.003 0.000 0.340 480 Y C -1.304 174.760 175.900 0.273 0.000 1.097 480 Y CA -1.718 56.502 58.100 0.200 0.000 1.037 480 Y CB 0.623 39.096 38.460 0.021 0.000 1.305 480 Y HN -0.066 nan 8.280 nan 0.000 0.463 481 F N -1.020 119.066 119.950 0.226 0.000 2.678 481 F HA 0.790 5.316 4.527 -0.003 0.000 0.308 481 F C -1.011 174.948 175.800 0.265 0.000 1.118 481 F CA -0.908 57.177 58.000 0.142 0.000 0.959 481 F CB 1.385 40.411 39.000 0.044 0.000 1.305 481 F HN 0.751 nan 8.300 nan 0.000 0.443 482 T N -0.385 114.449 114.554 0.466 0.000 2.934 482 T HA 0.690 5.038 4.350 -0.003 0.000 0.283 482 T C -1.528 173.506 174.700 0.557 0.000 1.005 482 T CA -0.566 61.792 62.100 0.429 0.000 1.041 482 T CB 2.024 71.135 68.868 0.403 0.000 1.042 482 T HN 0.949 nan 8.240 nan 0.000 0.505 483 Y N -0.330 120.138 120.300 0.280 0.000 2.571 483 Y HA 0.536 5.084 4.550 -0.004 0.000 0.341 483 Y C -1.117 174.889 175.900 0.176 0.000 1.076 483 Y CA -0.647 57.621 58.100 0.280 0.000 1.029 483 Y CB 2.165 40.838 38.460 0.355 0.000 1.308 483 Y HN 0.925 nan 8.280 nan 0.000 0.461 484 T N 3.516 117.773 114.554 -0.494 0.000 2.841 484 T HA 0.576 4.924 4.350 -0.003 0.000 0.283 484 T C 0.222 174.659 174.700 -0.438 0.000 1.000 484 T CA -0.195 61.645 62.100 -0.434 0.000 0.977 484 T CB 1.431 69.812 68.868 -0.812 0.000 0.979 484 T HN 0.962 nan 8.240 nan 0.000 0.446 485 G N 1.765 110.559 108.800 -0.009 0.000 2.525 485 G HA2 0.484 4.442 3.960 -0.003 0.000 0.276 485 G HA3 0.484 4.442 3.960 -0.003 0.000 0.276 485 G C 0.013 174.941 174.900 0.045 0.000 1.388 485 G CA -0.480 44.696 45.100 0.127 0.000 1.050 485 G HN 0.859 nan 8.290 nan 0.000 0.520 486 S N -2.300 113.464 115.700 0.108 0.000 2.648 486 S HA 0.883 5.351 4.470 -0.003 0.000 0.305 486 S C 0.141 174.800 174.600 0.099 0.000 1.094 486 S CA 0.188 58.453 58.200 0.107 0.000 0.983 486 S CB 1.612 64.869 63.200 0.096 0.000 1.101 486 S HN 2.491 nan 8.310 nan 0.000 0.514 487 G N -0.771 108.078 108.800 0.082 0.000 2.541 487 G HA2 0.469 4.427 3.960 -0.003 0.000 0.686 487 G HA3 0.469 4.427 3.960 -0.003 0.000 0.686 487 G C 0.260 175.182 174.900 0.037 0.000 1.286 487 G CA -0.156 44.978 45.100 0.056 0.000 0.894 487 G HN 2.647 nan 8.290 nan 0.000 0.575 501 S N 0.214 115.607 115.700 -0.512 0.000 2.599 501 S HA 0.229 4.697 4.470 -0.003 0.000 0.236 501 S C 0.620 174.536 174.600 -1.141 0.000 1.077 501 S CA 0.971 58.794 58.200 -0.628 0.000 0.906 501 S CB 0.423 63.460 63.200 -0.272 0.000 0.804 501 S HN 0.408 nan 8.310 nan 0.000 0.497 502 S N 0.244 115.326 115.700 -1.030 0.000 2.656 502 S HA 0.569 5.037 4.470 -0.003 0.000 0.273 502 S C -2.011 172.412 174.600 -0.294 0.000 1.168 502 S CA -0.964 56.832 58.200 -0.672 0.000 0.817 502 S CB 0.835 63.886 63.200 -0.249 0.000 1.146 502 S HN 0.114 nan 8.310 nan 0.000 0.475 503 D N 1.734 122.162 120.400 0.047 0.000 2.382 503 D HA 0.256 4.894 4.640 -0.003 0.000 0.245 503 D C 0.260 176.609 176.300 0.081 0.000 1.120 503 D CA 0.210 54.287 54.000 0.130 0.000 0.890 503 D CB 0.479 41.371 40.800 0.152 0.000 1.201 503 D HN 0.454 nan 8.370 nan 0.000 0.433 504 Q N 1.296 121.157 119.800 0.101 0.000 2.492 504 Q HA 0.235 4.573 4.340 -0.003 0.000 0.238 504 Q C -0.083 176.081 176.000 0.272 0.000 1.045 504 Q CA 0.197 56.104 55.803 0.173 0.000 0.934 504 Q CB 0.925 29.798 28.738 0.225 0.000 1.276 504 Q HN 0.217 nan 8.270 nan 0.000 0.521 505 K N 0.655 121.227 120.400 0.286 0.000 2.435 505 K HA 0.341 4.659 4.320 -0.003 0.000 0.251 505 K C -1.165 175.508 176.600 0.122 0.000 0.954 505 K CA -0.947 55.498 56.287 0.263 0.000 0.820 505 K CB 1.270 33.849 32.500 0.131 0.000 1.292 505 K HN 0.246 nan 8.250 nan 0.000 0.436 506 L N 2.756 123.976 121.223 -0.004 0.000 2.480 506 L HA 0.159 4.497 4.340 -0.003 0.000 0.243 506 L C -0.544 176.208 176.870 -0.197 0.000 1.315 506 L CA 0.593 55.188 54.840 -0.408 0.000 1.231 506 L CB -0.886 40.820 42.059 -0.589 0.000 1.444 506 L HN 0.771 nan 8.230 nan 0.000 0.409 507 T N -1.870 112.610 114.554 -0.123 0.000 2.838 507 T HA 0.592 4.940 4.350 -0.003 0.000 0.292 507 T C 0.499 175.163 174.700 -0.060 0.000 1.113 507 T CA -0.617 61.442 62.100 -0.067 0.000 1.008 507 T CB 1.536 70.394 68.868 -0.017 0.000 1.259 507 T HN 0.274 nan 8.240 nan 0.000 0.520 508 N N 1.324 119.999 118.700 -0.041 0.000 1.156 508 N HA -0.274 4.464 4.740 -0.003 0.000 0.125 508 N C 0.962 176.443 175.510 -0.049 0.000 0.726 508 N CA 1.836 54.869 53.050 -0.029 0.000 0.887 508 N CB -1.393 37.091 38.487 -0.004 0.000 1.163 508 N HN 0.886 nan 8.380 nan 0.000 0.564 509 N N 1.033 119.716 118.700 -0.029 0.000 2.409 509 N HA 0.062 4.800 4.740 -0.003 0.000 0.179 509 N C 0.984 176.448 175.510 -0.077 0.000 1.032 509 N CA 0.453 53.474 53.050 -0.048 0.000 0.898 509 N CB -0.110 38.375 38.487 -0.003 0.000 0.971 509 N HN 0.335 nan 8.380 nan 0.000 0.441 510 N N 1.205 119.875 118.700 -0.050 0.000 2.084 510 N HA -0.164 4.574 4.740 -0.003 0.000 0.190 510 N C 1.609 177.018 175.510 -0.168 0.000 1.030 510 N CA 0.909 53.931 53.050 -0.047 0.000 0.849 510 N CB -0.223 38.230 38.487 -0.057 0.000 1.012 510 N HN 0.266 nan 8.380 nan 0.000 0.423 511 R N 0.691 121.068 120.500 -0.205 0.000 2.081 511 R HA -0.003 4.335 4.340 -0.003 0.000 0.235 511 R C 2.030 178.209 176.300 -0.201 0.000 1.131 511 R CA 1.270 57.229 56.100 -0.235 0.000 0.960 511 R CB -0.214 29.984 30.300 -0.169 0.000 0.856 511 R HN 0.192 nan 8.270 nan 0.000 0.436 512 A N 1.155 123.876 122.820 -0.165 0.000 1.873 512 A HA -0.216 4.103 4.320 -0.003 0.000 0.218 512 A C 2.034 179.502 177.584 -0.193 0.000 1.193 512 A CA 1.527 53.460 52.037 -0.173 0.000 0.629 512 A CB -0.740 18.144 19.000 -0.195 0.000 0.826 512 A HN 0.386 nan 8.150 nan 0.000 0.447 513 L N -0.459 120.629 121.223 -0.226 0.000 2.083 513 L HA -0.027 4.311 4.340 -0.003 0.000 0.209 513 L C 2.692 179.441 176.870 -0.202 0.000 1.083 513 L CA 2.064 56.744 54.840 -0.266 0.000 0.752 513 L CB -0.734 41.020 42.059 -0.509 0.000 0.899 513 L HN 0.364 nan 8.230 nan 0.000 0.433 514 A N -0.658 122.004 122.820 -0.264 0.000 1.902 514 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 514 A C 2.285 179.648 177.584 -0.370 0.000 1.181 514 A CA 1.824 53.472 52.037 -0.647 0.000 0.623 514 A CB -0.886 17.448 19.000 -1.109 0.000 0.818 514 A HN 0.470 nan 8.150 nan 0.000 0.443 515 L N -0.331 120.755 121.223 -0.228 0.000 2.127 515 L HA -0.244 4.094 4.340 -0.003 0.000 0.211 515 L C 2.070 178.898 176.870 -0.070 0.000 1.089 515 L CA 1.440 56.211 54.840 -0.115 0.000 0.757 515 L CB -0.627 41.374 42.059 -0.095 0.000 0.899 515 L HN 0.405 nan 8.230 nan 0.000 0.434 516 N N -0.759 117.897 118.700 -0.074 0.000 2.289 516 N HA -0.128 4.610 4.740 -0.003 0.000 0.184 516 N C 0.755 176.286 175.510 0.034 0.000 1.016 516 N CA 0.468 53.492 53.050 -0.043 0.000 0.872 516 N CB -0.487 37.988 38.487 -0.021 0.000 0.973 516 N HN 0.282 nan 8.380 nan 0.000 0.433 517 C N 1.601 120.950 119.300 0.083 0.000 2.653 517 C HA -0.015 4.443 4.460 -0.003 0.000 0.421 517 C C 0.996 176.110 174.990 0.206 0.000 1.334 517 C CA -0.710 58.429 59.018 0.203 0.000 1.885 517 C CB -0.911 27.035 27.740 0.343 0.000 2.645 517 C HN 0.494 nan 8.230 nan 0.000 0.601 518 H N 4.679 123.816 119.070 0.112 0.000 3.195 518 H HA 0.306 4.860 4.556 -0.003 0.000 0.241 518 H C 0.071 175.450 175.328 0.084 0.000 1.823 518 H CA 0.545 56.634 56.048 0.068 0.000 1.466 518 H CB -0.428 29.364 29.762 0.050 0.000 1.819 518 H HN 0.891 nan 8.280 nan 0.000 0.575 519 S N 2.535 118.219 115.700 -0.026 0.000 2.597 519 S HA 0.310 4.778 4.470 -0.003 0.000 0.274 519 S C -3.176 171.435 174.600 0.019 0.000 1.132 519 S CA -1.456 56.714 58.200 -0.049 0.000 0.835 519 S CB 1.513 64.736 63.200 0.038 0.000 1.092 519 S HN 0.253 nan 8.310 nan 0.000 0.457 520 P HA 0.354 nan 4.420 nan 0.000 0.269 520 P C -0.432 176.923 177.300 0.091 0.000 1.209 520 P CA -0.400 62.718 63.100 0.030 0.000 0.776 520 P CB 0.143 31.852 31.700 0.014 0.000 0.876 521 I N 2.546 123.165 120.570 0.081 0.000 2.668 521 I HA 0.034 4.202 4.170 -0.003 0.000 0.285 521 I C 0.281 176.475 176.117 0.129 0.000 1.168 521 I CA 0.690 62.058 61.300 0.114 0.000 1.424 521 I CB -0.521 37.492 38.000 0.022 0.000 1.377 521 I HN 0.332 nan 8.210 nan 0.000 0.560 522 N N 5.368 124.196 118.700 0.214 0.000 2.371 522 N HA 0.171 4.909 4.740 -0.003 0.000 0.291 522 N C 0.152 175.799 175.510 0.229 0.000 1.053 522 N CA -0.585 52.562 53.050 0.162 0.000 0.870 522 N CB 1.078 39.627 38.487 0.103 0.000 1.503 522 N HN 0.540 nan 8.380 nan 0.000 0.485 523 E N 1.824 122.146 120.200 0.202 0.000 2.401 523 E HA -0.178 4.170 4.350 -0.003 0.000 0.199 523 E C 0.819 177.673 176.600 0.424 0.000 1.023 523 E CA 0.917 57.502 56.400 0.308 0.000 0.859 523 E CB 0.160 29.987 29.700 0.211 0.000 0.780 523 E HN 0.599 nan 8.360 nan 0.000 0.523 524 K N 0.103 120.669 120.400 0.276 0.000 2.374 524 K HA 0.137 4.455 4.320 -0.003 0.000 0.196 524 K C 0.412 177.115 176.600 0.172 0.000 1.023 524 K CA 0.622 57.017 56.287 0.180 0.000 1.103 524 K CB 0.414 32.963 32.500 0.081 0.000 0.848 524 K HN 0.093 nan 8.250 nan 0.000 0.528 525 G N -0.234 108.721 108.800 0.258 0.000 2.712 525 G HA2 0.178 4.136 3.960 -0.003 0.000 0.683 525 G HA3 0.178 4.136 3.960 -0.003 0.000 0.683 525 G C -0.871 173.800 174.900 -0.383 0.000 1.320 525 G CA -0.605 44.426 45.100 -0.116 0.000 0.847 525 G HN 0.596 nan 8.290 nan 0.000 0.553 526 A N -0.425 121.958 122.820 -0.729 0.000 2.586 526 A HA 0.881 5.199 4.320 -0.003 0.000 0.291 526 A C -0.648 176.796 177.584 -0.233 0.000 1.062 526 A CA 0.656 52.467 52.037 -0.376 0.000 0.666 526 A CB 1.615 20.483 19.000 -0.222 0.000 1.281 526 A HN 1.786 nan 8.150 nan 0.000 0.421 527 E N 0.674 120.838 120.200 -0.060 0.000 2.238 527 E HA 0.678 5.026 4.350 -0.003 0.000 0.267 527 E C -0.064 176.585 176.600 0.082 0.000 0.887 527 E CA -0.571 55.846 56.400 0.028 0.000 0.769 527 E CB 1.939 31.638 29.700 -0.002 0.000 1.187 527 E HN 1.361 nan 8.360 nan 0.000 0.416 528 A N 3.191 126.106 122.820 0.157 0.000 2.498 528 A HA 0.018 4.336 4.320 -0.003 0.000 0.239 528 A C 0.957 178.644 177.584 0.172 0.000 1.068 528 A CA 0.380 52.540 52.037 0.204 0.000 0.766 528 A CB 0.529 19.720 19.000 0.319 0.000 1.003 528 A HN 0.991 nan 8.150 nan 0.000 0.497 529 E N 0.902 121.184 120.200 0.138 0.000 2.001 529 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 529 E C -0.198 176.562 176.600 0.266 0.000 0.994 529 E CA 1.275 57.759 56.400 0.140 0.000 0.815 529 E CB 0.060 29.751 29.700 -0.015 0.000 0.770 529 E HN 0.702 nan 8.360 nan 0.000 0.453 530 D N 0.178 120.861 120.400 0.472 0.000 2.461 530 D HA 0.004 4.642 4.640 -0.003 0.000 0.240 530 D C 1.040 177.398 176.300 0.097 0.000 1.094 530 D CA -0.681 53.426 54.000 0.178 0.000 0.868 530 D CB 0.023 40.810 40.800 -0.022 0.000 1.062 530 D HN 0.417 nan 8.370 nan 0.000 0.530 531 W N 4.727 126.069 121.300 0.069 0.000 2.325 531 W HA -0.187 4.470 4.660 -0.004 0.000 0.299 531 W C 0.782 177.300 176.519 -0.002 0.000 1.215 531 W CA 0.397 57.776 57.345 0.057 0.000 1.244 531 W CB -0.705 28.784 29.460 0.048 0.000 1.140 531 W HN 0.325 nan 8.180 nan 0.000 0.523 532 R N 0.875 120.836 120.500 -0.898 0.000 2.237 532 R HA -0.075 4.263 4.340 -0.003 0.000 0.219 532 R C 2.220 178.245 176.300 -0.458 0.000 1.080 532 R CA 1.276 56.862 56.100 -0.857 0.000 0.995 532 R CB -0.347 29.366 30.300 -0.979 0.000 0.875 532 R HN 0.410 nan 8.270 nan 0.000 0.462 533 Q N 0.134 119.665 119.800 -0.449 0.000 2.444 533 Q HA 0.060 4.398 4.340 -0.003 0.000 0.206 533 Q C 0.780 176.564 176.000 -0.358 0.000 0.948 533 Q CA 0.027 55.525 55.803 -0.509 0.000 0.946 533 Q CB 0.560 28.731 28.738 -0.944 0.000 1.027 533 Q HN 0.259 nan 8.270 nan 0.000 0.513 534 G N 1.089 109.791 108.800 -0.164 0.000 2.636 534 G HA2 0.071 4.029 3.960 -0.003 0.000 0.246 534 G HA3 0.071 4.029 3.960 -0.003 0.000 0.246 534 G C -0.450 174.390 174.900 -0.100 0.000 1.216 534 G CA -0.537 44.543 45.100 -0.032 0.000 0.854 534 G HN 0.065 nan 8.290 nan 0.000 0.572 535 K N 1.728 122.049 120.400 -0.133 0.000 2.270 535 K HA 0.201 4.519 4.320 -0.003 0.000 0.276 535 K C -2.118 174.435 176.600 -0.079 0.000 1.023 535 K CA -1.147 54.978 56.287 -0.270 0.000 0.955 535 K CB 1.156 33.312 32.500 -0.574 0.000 0.975 535 K HN 0.319 nan 8.250 nan 0.000 0.471 536 P HA 0.096 nan 4.420 nan 0.000 0.274 536 P C -0.747 176.701 177.300 0.246 0.000 1.231 536 P CA -0.377 62.802 63.100 0.131 0.000 0.790 536 P CB 0.878 32.657 31.700 0.132 0.000 0.951 537 V N 3.640 123.704 119.914 0.250 0.000 2.444 537 V HA 0.331 4.449 4.120 -0.003 0.000 0.294 537 V C 0.716 177.005 176.094 0.326 0.000 1.022 537 V CA -0.810 61.643 62.300 0.254 0.000 0.850 537 V CB 1.440 33.367 31.823 0.174 0.000 0.992 537 V HN 0.448 nan 8.190 nan 0.000 0.426 538 R N 2.883 123.586 120.500 0.339 0.000 2.401 538 R HA 0.485 4.823 4.340 -0.003 0.000 0.299 538 R C -0.847 175.687 176.300 0.391 0.000 1.064 538 R CA -0.199 56.177 56.100 0.460 0.000 1.000 538 R CB 1.093 31.629 30.300 0.393 0.000 0.973 538 R HN 0.509 nan 8.270 nan 0.000 0.438 539 V N 4.644 124.811 119.914 0.423 0.000 2.448 539 V HA 0.301 4.419 4.120 -0.003 0.000 0.295 539 V C -0.141 176.091 176.094 0.230 0.000 1.025 539 V CA -0.733 61.676 62.300 0.181 0.000 0.859 539 V CB 1.989 33.763 31.823 -0.083 0.000 0.988 539 V HN 0.435 nan 8.190 nan 0.000 0.431 540 V N 5.975 125.967 119.914 0.129 0.000 2.459 540 V HA 0.547 4.665 4.120 -0.003 0.000 0.295 540 V C 0.052 176.159 176.094 0.021 0.000 1.029 540 V CA -0.805 61.592 62.300 0.161 0.000 0.874 540 V CB 1.983 33.898 31.823 0.152 0.000 0.985 540 V HN 0.793 nan 8.190 nan 0.000 0.438 541 R N 3.341 123.877 120.500 0.059 0.000 2.407 541 R HA 0.439 4.777 4.340 -0.003 0.000 0.303 541 R C -0.393 175.932 176.300 0.042 0.000 0.981 541 R CA -0.546 55.557 56.100 0.006 0.000 0.905 541 R CB 1.479 31.785 30.300 0.011 0.000 1.099 541 R HN 0.759 nan 8.270 nan 0.000 0.459 542 N N 3.219 121.925 118.700 0.009 0.000 2.384 542 N HA 0.108 4.846 4.740 -0.003 0.000 0.301 542 N C 1.144 176.658 175.510 0.007 0.000 1.133 542 N CA -0.443 52.617 53.050 0.017 0.000 0.853 542 N CB 1.561 40.050 38.487 0.003 0.000 1.241 542 N HN 0.630 nan 8.380 nan 0.000 0.502 543 M N 1.774 121.378 119.600 0.005 0.000 2.202 543 M HA -0.117 4.361 4.480 -0.003 0.000 0.262 543 M C 0.919 177.216 176.300 -0.004 0.000 1.063 543 M CA 1.487 56.786 55.300 -0.001 0.000 1.097 543 M CB -0.376 32.218 32.600 -0.009 0.000 1.382 543 M HN 0.369 nan 8.290 nan 0.000 0.413 544 K N 1.105 121.502 120.400 -0.005 0.000 2.360 544 K HA 0.007 4.325 4.320 -0.003 0.000 0.201 544 K C 2.011 178.608 176.600 -0.004 0.000 1.046 544 K CA 0.978 57.261 56.287 -0.007 0.000 0.945 544 K CB -0.441 32.052 32.500 -0.011 0.000 0.750 544 K HN 0.655 nan 8.250 nan 0.000 0.464 545 G N 0.439 109.239 108.800 0.001 0.000 2.679 545 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.212 545 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.212 545 G C 1.320 176.248 174.900 0.046 0.000 1.137 545 G CA 0.524 45.640 45.100 0.027 0.000 0.787 545 G HN 0.390 nan 8.290 nan 0.000 0.534 546 G N 1.067 109.875 108.800 0.013 0.000 2.443 546 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.219 546 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.219 546 G C 1.768 176.664 174.900 -0.006 0.000 1.131 546 G CA 0.937 46.031 45.100 -0.010 0.000 0.775 546 G HN 0.460 nan 8.290 nan 0.000 0.547 547 K N -0.373 120.039 120.400 0.020 0.000 2.217 547 K HA 0.052 4.370 4.320 -0.003 0.000 0.202 547 K C 1.975 178.605 176.600 0.050 0.000 1.051 547 K CA 1.154 57.454 56.287 0.022 0.000 0.952 547 K CB -0.273 32.241 32.500 0.024 0.000 0.736 547 K HN 0.567 nan 8.250 nan 0.000 0.453 548 H N -1.007 118.047 119.070 -0.027 0.000 2.520 548 H HA 0.266 4.820 4.556 -0.003 0.000 0.279 548 H C -0.378 174.938 175.328 -0.020 0.000 0.990 548 H CA 0.358 56.397 56.048 -0.014 0.000 1.288 548 H CB 0.610 30.369 29.762 -0.004 0.000 1.446 548 H HN 0.015 nan 8.280 nan 0.000 0.538 549 S N -0.432 115.214 115.700 -0.090 0.000 2.575 549 S HA 0.205 4.674 4.470 -0.003 0.000 0.278 549 S C 0.334 174.837 174.600 -0.161 0.000 1.139 549 S CA -0.788 57.324 58.200 -0.146 0.000 0.954 549 S CB 1.162 64.361 63.200 -0.002 0.000 1.054 549 S HN 0.565 nan 8.310 nan 0.000 0.483 550 K N 2.609 122.830 120.400 -0.298 0.000 2.486 550 K HA 0.023 4.341 4.320 -0.003 0.000 0.194 550 K C 0.211 176.456 176.600 -0.593 0.000 1.033 550 K CA 0.980 57.004 56.287 -0.439 0.000 1.004 550 K CB -0.281 31.890 32.500 -0.549 0.000 0.798 550 K HN 0.666 nan 8.250 nan 0.000 0.495 551 Y N 1.474 121.569 120.300 -0.342 0.000 2.500 551 Y HA 0.295 4.843 4.550 -0.004 0.000 0.270 551 Y C 1.186 176.924 175.900 -0.269 0.000 1.134 551 Y CA -0.331 57.467 58.100 -0.503 0.000 1.293 551 Y CB 0.111 38.056 38.460 -0.858 0.000 1.063 551 Y HN 0.097 nan 8.280 nan 0.000 0.534 552 A N 2.727 125.515 122.820 -0.053 0.000 2.483 552 A HA 0.207 4.525 4.320 -0.003 0.000 0.238 552 A C -2.035 175.552 177.584 0.006 0.000 1.070 552 A CA -1.126 50.904 52.037 -0.011 0.000 0.770 552 A CB -0.488 18.505 19.000 -0.012 0.000 1.008 552 A HN 0.040 nan 8.150 nan 0.000 0.497 553 P HA 0.199 nan 4.420 nan 0.000 0.272 553 P C 0.721 178.028 177.300 0.012 0.000 1.223 553 P CA 0.446 63.570 63.100 0.040 0.000 0.784 553 P CB 1.020 32.750 31.700 0.049 0.000 0.923 554 A N 2.031 124.857 122.820 0.008 0.000 1.908 554 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 554 A C 1.044 178.627 177.584 -0.001 0.000 1.181 554 A CA 1.460 53.497 52.037 -0.000 0.000 0.627 554 A CB -0.574 18.428 19.000 0.003 0.000 0.818 554 A HN 0.730 nan 8.150 nan 0.000 0.445 555 E N -2.472 117.727 120.200 -0.002 0.000 2.292 555 E HA 0.462 4.810 4.350 -0.003 0.000 0.272 555 E C 0.397 176.981 176.600 -0.027 0.000 0.881 555 E CA -0.176 56.217 56.400 -0.012 0.000 0.754 555 E CB 1.311 31.013 29.700 0.004 0.000 1.201 555 E HN 0.858 nan 8.360 nan 0.000 0.425 556 G N 3.774 112.543 108.800 -0.051 0.000 2.547 556 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.271 556 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.271 556 G C -0.575 174.336 174.900 0.019 0.000 1.209 556 G CA -0.006 45.060 45.100 -0.057 0.000 0.959 556 G HN 0.656 nan 8.290 nan 0.000 0.563 557 N N 0.489 119.245 118.700 0.093 0.000 2.225 557 N HA 0.597 5.335 4.740 -0.003 0.000 0.298 557 N C -0.521 175.149 175.510 0.267 0.000 1.076 557 N CA -0.595 52.571 53.050 0.193 0.000 0.792 557 N CB 2.385 41.034 38.487 0.270 0.000 1.498 557 N HN 0.753 nan 8.380 nan 0.000 0.474 558 R N 1.640 122.292 120.500 0.255 0.000 2.621 558 R HA 0.219 4.557 4.340 -0.003 0.000 0.284 558 R C -1.540 174.966 176.300 0.344 0.000 0.998 558 R CA -0.641 55.592 56.100 0.222 0.000 0.895 558 R CB 1.504 31.880 30.300 0.127 0.000 1.195 558 R HN 0.531 nan 8.270 nan 0.000 0.450 559 Y N 3.926 124.375 120.300 0.248 0.000 2.365 559 Y HA 0.199 4.747 4.550 -0.003 0.000 0.340 559 Y C -0.252 175.772 175.900 0.207 0.000 1.016 559 Y CA -0.172 58.103 58.100 0.292 0.000 1.196 559 Y CB 1.164 39.850 38.460 0.376 0.000 1.167 559 Y HN 0.672 nan 8.280 nan 0.000 0.509 560 D N 3.881 124.139 120.400 -0.237 0.000 2.398 560 D HA 0.305 4.943 4.640 -0.003 0.000 0.210 560 D C 0.926 177.059 176.300 -0.278 0.000 1.094 560 D CA 1.142 55.065 54.000 -0.129 0.000 0.839 560 D CB 0.518 41.464 40.800 0.243 0.000 0.963 560 D HN 0.906 nan 8.370 nan 0.000 0.506 561 G N 0.513 108.821 108.800 -0.821 0.000 2.466 561 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.316 561 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.316 561 G C -1.021 173.956 174.900 0.129 0.000 1.270 561 G CA -0.905 43.926 45.100 -0.447 0.000 0.982 561 G HN 0.002 nan 8.290 nan 0.000 0.506 562 I N 0.954 121.615 120.570 0.152 0.000 2.365 562 I HA 0.549 4.717 4.170 -0.003 0.000 0.291 562 I C -0.003 176.217 176.117 0.172 0.000 1.004 562 I CA -0.287 61.164 61.300 0.252 0.000 1.311 562 I CB 0.498 38.601 38.000 0.173 0.000 1.401 562 I HN 0.507 nan 8.210 nan 0.000 0.491 563 Y N 4.751 125.165 120.300 0.189 0.000 2.602 563 Y HA 0.516 5.064 4.550 -0.003 0.000 0.342 563 Y C 0.068 176.074 175.900 0.177 0.000 1.029 563 Y CA -0.876 57.343 58.100 0.197 0.000 1.080 563 Y CB 2.382 40.964 38.460 0.204 0.000 1.284 563 Y HN 0.376 nan 8.280 nan 0.000 0.485 564 K N 0.576 121.197 120.400 0.368 0.000 2.435 564 K HA 0.567 4.885 4.320 -0.003 0.000 0.251 564 K C -1.663 175.099 176.600 0.269 0.000 0.954 564 K CA -1.024 55.445 56.287 0.304 0.000 0.820 564 K CB 2.573 35.284 32.500 0.353 0.000 1.292 564 K HN 0.278 nan 8.250 nan 0.000 0.436 565 V N 3.342 123.388 119.914 0.219 0.000 2.405 565 V HA -0.011 4.107 4.120 -0.003 0.000 0.264 565 V C 1.137 177.395 176.094 0.272 0.000 1.048 565 V CA -0.009 62.423 62.300 0.220 0.000 0.966 565 V CB 0.878 32.835 31.823 0.223 0.000 1.015 565 V HN 0.662 nan 8.190 nan 0.000 0.477 566 V N 4.706 124.746 119.914 0.210 0.000 2.407 566 V HA 0.028 4.146 4.120 -0.003 0.000 0.245 566 V C 0.760 176.977 176.094 0.206 0.000 1.041 566 V CA 1.633 64.029 62.300 0.161 0.000 1.040 566 V CB -0.564 31.227 31.823 -0.053 0.000 0.671 566 V HN 1.052 nan 8.190 nan 0.000 0.455 567 K N -0.086 120.482 120.400 0.279 0.000 2.607 567 K HA 0.503 4.821 4.320 -0.003 0.000 0.287 567 K C -1.621 175.289 176.600 0.516 0.000 0.996 567 K CA -0.908 55.571 56.287 0.321 0.000 0.876 567 K CB 1.778 34.390 32.500 0.186 0.000 1.496 567 K HN 0.135 nan 8.250 nan 0.000 0.415 568 Y N -1.998 118.495 120.300 0.323 0.000 2.571 568 Y HA 0.841 5.389 4.550 -0.003 0.000 0.341 568 Y C -1.819 174.325 175.900 0.406 0.000 1.076 568 Y CA -1.122 57.083 58.100 0.174 0.000 1.029 568 Y CB 1.553 39.922 38.460 -0.152 0.000 1.308 568 Y HN 0.952 nan 8.280 nan 0.000 0.461 569 W N 1.254 122.604 121.300 0.084 0.000 3.248 569 W HA 0.836 5.495 4.660 -0.003 0.000 0.311 569 W C -3.547 172.784 176.519 -0.312 0.000 1.258 569 W CA -2.341 54.972 57.345 -0.053 0.000 1.191 569 W CB 1.239 30.622 29.460 -0.127 0.000 1.389 569 W HN 0.453 nan 8.180 nan 0.000 0.561 570 P HA 0.315 nan 4.420 nan 0.000 0.286 570 P C -1.125 175.954 177.300 -0.369 0.000 1.261 570 P CA 0.003 62.497 63.100 -1.010 0.000 0.821 570 P CB 2.170 33.155 31.700 -1.191 0.000 1.013 571 E N 1.469 121.455 120.200 -0.357 0.000 2.413 571 E HA 0.524 4.872 4.350 -0.003 0.000 0.277 571 E C -1.169 175.346 176.600 -0.142 0.000 0.958 571 E CA -1.203 55.118 56.400 -0.132 0.000 0.779 571 E CB 1.679 31.407 29.700 0.047 0.000 1.278 571 E HN 0.251 nan 8.360 nan 0.000 0.456 572 R N 1.433 121.884 120.500 -0.083 0.000 2.310 572 R HA 0.456 4.794 4.340 -0.003 0.000 0.324 572 R C 0.119 176.394 176.300 -0.042 0.000 0.955 572 R CA -0.378 55.681 56.100 -0.069 0.000 0.830 572 R CB 1.843 32.095 30.300 -0.080 0.000 1.154 572 R HN 0.689 nan 8.270 nan 0.000 0.458 573 G N 1.315 110.099 108.800 -0.026 0.000 2.630 573 G HA2 0.052 4.010 3.960 -0.003 0.000 0.223 573 G HA3 0.052 4.010 3.960 -0.003 0.000 0.223 573 G C 0.344 175.239 174.900 -0.009 0.000 1.434 573 G CA -0.484 44.612 45.100 -0.005 0.000 1.057 573 G HN 0.458 nan 8.290 nan 0.000 0.570 574 K N -0.157 120.248 120.400 0.009 0.000 2.147 574 K HA -0.102 4.216 4.320 -0.003 0.000 0.205 574 K C 2.766 179.364 176.600 -0.005 0.000 1.049 574 K CA 1.616 57.906 56.287 0.004 0.000 0.936 574 K CB -0.090 32.423 32.500 0.021 0.000 0.722 574 K HN 0.397 nan 8.250 nan 0.000 0.446 575 S N -0.489 115.226 115.700 0.026 0.000 2.481 575 S HA 0.004 4.472 4.470 -0.003 0.000 0.231 575 S C 1.697 176.201 174.600 -0.160 0.000 0.996 575 S CA 0.793 59.020 58.200 0.044 0.000 0.942 575 S CB -0.142 63.202 63.200 0.240 0.000 0.768 575 S HN 0.484 nan 8.310 nan 0.000 0.520 576 G N 0.144 108.839 108.800 -0.175 0.000 2.253 576 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.251 576 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.251 576 G C -0.042 174.644 174.900 -0.357 0.000 0.998 576 G CA 0.259 45.171 45.100 -0.314 0.000 0.621 576 G HN 0.514 nan 8.290 nan 0.000 0.524 577 F N 0.641 120.576 119.950 -0.025 0.000 2.382 577 F HA 0.649 5.174 4.527 -0.003 0.000 0.331 577 F C 0.893 176.654 175.800 -0.064 0.000 1.121 577 F CA -0.841 57.140 58.000 -0.032 0.000 1.183 577 F CB 1.085 40.077 39.000 -0.013 0.000 1.207 577 F HN 0.150 nan 8.300 nan 0.000 0.555 578 L N 4.258 125.560 121.223 0.131 0.000 2.331 578 L HA 0.554 4.892 4.340 -0.003 0.000 0.278 578 L C -0.638 176.187 176.870 -0.075 0.000 1.106 578 L CA -0.582 54.230 54.840 -0.046 0.000 0.824 578 L CB 0.446 42.454 42.059 -0.085 0.000 1.142 578 L HN 0.512 nan 8.230 nan 0.000 0.443 579 V N 1.222 121.022 119.914 -0.190 0.000 2.715 579 V HA 0.534 4.652 4.120 -0.003 0.000 0.310 579 V C -1.018 174.836 176.094 -0.400 0.000 1.054 579 V CA -0.870 61.303 62.300 -0.210 0.000 0.928 579 V CB 1.490 33.180 31.823 -0.222 0.000 1.007 579 V HN 0.816 nan 8.190 nan 0.000 0.437 580 W N 2.902 124.095 121.300 -0.180 0.000 2.351 580 W HA 0.742 5.400 4.660 -0.004 0.000 0.311 580 W C 0.418 176.666 176.519 -0.451 0.000 1.168 580 W CA -0.316 56.858 57.345 -0.286 0.000 1.200 580 W CB 1.384 30.770 29.460 -0.124 0.000 1.221 580 W HN 0.455 nan 8.180 nan 0.000 0.519 581 R N 2.949 123.051 120.500 -0.663 0.000 2.711 581 R HA 0.563 4.901 4.340 -0.003 0.000 0.284 581 R C -1.503 174.125 176.300 -1.121 0.000 0.968 581 R CA -1.564 53.971 56.100 -0.941 0.000 0.924 581 R CB 1.586 30.852 30.300 -1.723 0.000 1.162 581 R HN 0.544 nan 8.270 nan 0.000 0.465 582 Y N 0.481 120.585 120.300 -0.326 0.000 2.534 582 Y HA 0.450 4.998 4.550 -0.003 0.000 0.345 582 Y C -0.508 175.484 175.900 0.154 0.000 1.031 582 Y CA -1.221 56.903 58.100 0.040 0.000 1.022 582 Y CB 2.029 40.588 38.460 0.166 0.000 1.292 582 Y HN 0.310 nan 8.280 nan 0.000 0.459 583 L N 3.785 125.253 121.223 0.408 0.000 2.305 583 L HA 0.685 5.024 4.340 -0.003 0.000 0.284 583 L C -1.823 175.087 176.870 0.067 0.000 1.013 583 L CA -0.621 54.374 54.840 0.258 0.000 0.819 583 L CB 0.782 43.017 42.059 0.292 0.000 1.227 583 L HN 0.560 nan 8.230 nan 0.000 0.417 584 L N 5.262 126.346 121.223 -0.231 0.000 2.334 584 L HA 0.682 5.020 4.340 -0.003 0.000 0.273 584 L C -0.209 176.602 176.870 -0.098 0.000 1.013 584 L CA -0.289 54.387 54.840 -0.274 0.000 0.816 584 L CB 1.786 43.450 42.059 -0.658 0.000 1.278 584 L HN 0.637 nan 8.230 nan 0.000 0.431 585 R N 1.614 122.163 120.500 0.081 0.000 2.686 585 R HA 0.525 4.863 4.340 -0.003 0.000 0.283 585 R C -0.762 175.599 176.300 0.103 0.000 0.978 585 R CA -0.918 55.210 56.100 0.047 0.000 0.897 585 R CB 1.580 31.607 30.300 -0.455 0.000 1.192 585 R HN 0.609 nan 8.270 nan 0.000 0.457 586 R N 1.800 122.210 120.500 -0.151 0.000 2.491 586 R HA 0.020 4.358 4.340 -0.003 0.000 0.283 586 R C -1.056 175.231 176.300 -0.022 0.000 1.072 586 R CA 0.286 56.045 56.100 -0.567 0.000 1.048 586 R CB 0.553 30.438 30.300 -0.692 0.000 0.983 586 R HN 0.489 nan 8.270 nan 0.000 0.450 587 D N 2.939 123.325 120.400 -0.024 0.000 2.429 587 D HA 0.202 4.840 4.640 -0.003 0.000 0.255 587 D C -1.832 174.449 176.300 -0.031 0.000 1.257 587 D CA -0.305 53.723 54.000 0.048 0.000 0.890 587 D CB 0.494 41.303 40.800 0.015 0.000 1.267 587 D HN 0.435 nan 8.370 nan 0.000 0.521 588 D N 0.743 121.110 120.400 -0.055 0.000 2.947 588 D HA 0.119 4.757 4.640 -0.003 0.000 0.224 588 D C 1.008 177.278 176.300 -0.049 0.000 1.230 588 D CA -0.304 53.667 54.000 -0.050 0.000 0.871 588 D CB 2.086 42.837 40.800 -0.082 0.000 1.671 588 D HN 0.207 nan 8.370 nan 0.000 0.507 589 T N -0.442 114.094 114.554 -0.031 0.000 3.067 589 T HA 0.084 4.432 4.350 -0.003 0.000 0.261 589 T C 0.607 175.284 174.700 -0.039 0.000 1.110 589 T CA 0.288 62.370 62.100 -0.030 0.000 1.113 589 T CB 0.303 69.160 68.868 -0.017 0.000 0.917 589 T HN 0.175 nan 8.240 nan 0.000 0.499 590 E N 3.270 123.443 120.200 -0.045 0.000 2.283 590 E HA 0.306 4.654 4.350 -0.003 0.000 0.278 590 E C -2.370 174.165 176.600 -0.109 0.000 1.027 590 E CA -2.394 53.969 56.400 -0.060 0.000 0.843 590 E CB 1.123 30.798 29.700 -0.042 0.000 1.062 590 E HN 0.326 nan 8.360 nan 0.000 0.401 591 P HA 0.047 nan 4.420 nan 0.000 0.272 591 P C -0.583 176.542 177.300 -0.292 0.000 1.223 591 P CA -0.085 62.907 63.100 -0.180 0.000 0.784 591 P CB 0.636 32.247 31.700 -0.148 0.000 0.923 592 E N 2.853 122.779 120.200 -0.458 0.000 2.465 592 E HA -0.026 4.322 4.350 -0.003 0.000 0.260 592 E C -1.514 174.614 176.600 -0.787 0.000 0.980 592 E CA -1.064 54.817 56.400 -0.866 0.000 0.927 592 E CB -0.123 28.675 29.700 -1.502 0.000 0.934 592 E HN 0.358 nan 8.360 nan 0.000 0.459 593 P HA -0.172 nan 4.420 nan 0.000 0.221 593 P C 0.348 177.607 177.300 -0.068 0.000 1.145 593 P CA 1.062 64.043 63.100 -0.199 0.000 0.795 593 P CB 0.001 31.687 31.700 -0.022 0.000 0.775 594 W N -0.499 120.839 121.300 0.063 0.000 3.139 594 W HA 0.183 4.841 4.660 -0.004 0.000 0.260 594 W C 0.412 176.969 176.519 0.063 0.000 1.312 594 W CA 0.229 57.619 57.345 0.074 0.000 1.606 594 W CB -1.814 27.732 29.460 0.142 0.000 1.118 594 W HN -0.199 nan 8.180 nan 0.000 0.675 595 T N -1.635 112.802 114.554 -0.194 0.000 2.847 595 T HA 0.234 4.582 4.350 -0.003 0.000 0.279 595 T C 1.285 175.970 174.700 -0.025 0.000 0.984 595 T CA -0.487 61.574 62.100 -0.064 0.000 0.988 595 T CB 1.880 70.645 68.868 -0.171 0.000 1.040 595 T HN 0.256 nan 8.240 nan 0.000 0.528 596 R N 0.408 120.911 120.500 0.006 0.000 2.103 596 R HA -0.191 4.147 4.340 -0.003 0.000 0.242 596 R C 1.973 178.257 176.300 -0.026 0.000 1.142 596 R CA 2.172 58.272 56.100 -0.000 0.000 0.960 596 R CB -0.400 29.905 30.300 0.009 0.000 0.858 596 R HN 0.820 nan 8.270 nan 0.000 0.439 597 E N -0.838 119.334 120.200 -0.046 0.000 2.072 597 E HA -0.063 4.285 4.350 -0.003 0.000 0.191 597 E C 1.850 178.404 176.600 -0.077 0.000 0.985 597 E CA 1.345 57.712 56.400 -0.056 0.000 0.801 597 E CB -0.349 29.313 29.700 -0.063 0.000 0.750 597 E HN 0.583 nan 8.360 nan 0.000 0.452 598 G N 0.959 109.687 108.800 -0.119 0.000 2.418 598 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.217 598 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.217 598 G C 1.369 176.222 174.900 -0.079 0.000 1.158 598 G CA 0.805 45.824 45.100 -0.136 0.000 0.771 598 G HN 0.154 nan 8.290 nan 0.000 0.545 599 K N 0.266 120.636 120.400 -0.050 0.000 2.026 599 K HA -0.057 4.261 4.320 -0.003 0.000 0.208 599 K C 2.190 178.777 176.600 -0.022 0.000 1.048 599 K CA 1.264 57.539 56.287 -0.021 0.000 0.929 599 K CB -0.138 32.363 32.500 0.002 0.000 0.713 599 K HN 0.092 nan 8.250 nan 0.000 0.439 600 D N 0.477 120.863 120.400 -0.024 0.000 2.116 600 D HA -0.186 4.452 4.640 -0.003 0.000 0.193 600 D C 1.961 178.246 176.300 -0.025 0.000 0.998 600 D CA 1.254 55.241 54.000 -0.021 0.000 0.836 600 D CB -0.110 40.678 40.800 -0.020 0.000 0.951 600 D HN 0.008 nan 8.370 nan 0.000 0.449 601 R N 0.299 120.778 120.500 -0.035 0.000 2.073 601 R HA -0.060 4.278 4.340 -0.003 0.000 0.234 601 R C 2.182 178.462 176.300 -0.033 0.000 1.134 601 R CA 1.727 57.805 56.100 -0.035 0.000 0.952 601 R CB -0.929 29.342 30.300 -0.048 0.000 0.850 601 R HN 0.071 nan 8.270 nan 0.000 0.433 602 T N 0.484 115.015 114.554 -0.038 0.000 2.699 602 T HA -0.183 4.165 4.350 -0.003 0.000 0.268 602 T C 1.750 176.431 174.700 -0.031 0.000 1.036 602 T CA 1.678 63.756 62.100 -0.037 0.000 1.147 602 T CB -0.265 68.581 68.868 -0.037 0.000 0.862 602 T HN 0.305 nan 8.240 nan 0.000 0.446 603 R N 0.669 121.155 120.500 -0.024 0.000 2.066 603 R HA -0.079 4.259 4.340 -0.003 0.000 0.232 603 R C 2.597 178.887 176.300 -0.017 0.000 1.131 603 R CA 1.528 57.617 56.100 -0.018 0.000 0.955 603 R CB -0.276 30.016 30.300 -0.013 0.000 0.851 603 R HN 0.446 nan 8.270 nan 0.000 0.432 604 Q N 0.426 120.215 119.800 -0.017 0.000 2.096 604 Q HA -0.158 4.180 4.340 -0.003 0.000 0.204 604 Q C 1.961 177.952 176.000 -0.015 0.000 0.982 604 Q CA 1.597 57.392 55.803 -0.014 0.000 0.850 604 Q CB -0.015 28.714 28.738 -0.015 0.000 0.901 604 Q HN 0.431 nan 8.270 nan 0.000 0.422 605 L N -0.938 120.273 121.223 -0.019 0.000 2.492 605 L HA 0.135 4.474 4.340 -0.003 0.000 0.223 605 L C 1.197 178.053 176.870 -0.025 0.000 1.132 605 L CA 0.377 55.205 54.840 -0.020 0.000 0.850 605 L CB -0.129 41.917 42.059 -0.023 0.000 0.966 605 L HN 0.489 nan 8.230 nan 0.000 0.454 606 G N 1.387 110.171 108.800 -0.026 0.000 2.273 606 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.280 606 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.280 606 G C 0.087 174.962 174.900 -0.041 0.000 1.047 606 G CA -0.139 44.944 45.100 -0.027 0.000 0.869 606 G HN 0.242 nan 8.290 nan 0.000 0.502 607 L N 1.012 122.202 121.223 -0.055 0.000 2.367 607 L HA 0.593 4.931 4.340 -0.003 0.000 0.275 607 L C 1.088 177.904 176.870 -0.091 0.000 1.129 607 L CA 0.334 55.122 54.840 -0.087 0.000 0.839 607 L CB 0.950 42.948 42.059 -0.103 0.000 1.133 607 L HN 0.460 nan 8.230 nan 0.000 0.453 608 T N 0.091 114.576 114.554 -0.115 0.000 2.883 608 T HA 0.496 4.844 4.350 -0.003 0.000 0.296 608 T C -0.388 174.198 174.700 -0.190 0.000 1.117 608 T CA -1.036 60.998 62.100 -0.110 0.000 1.006 608 T CB 1.657 70.489 68.868 -0.061 0.000 1.191 608 T HN 0.376 nan 8.240 nan 0.000 0.508 609 M N 2.804 122.274 119.600 -0.218 0.000 2.260 609 M HA 0.199 4.677 4.480 -0.003 0.000 0.348 609 M C -0.289 175.712 176.300 -0.499 0.000 1.342 609 M CA 0.219 55.281 55.300 -0.396 0.000 1.040 609 M CB -0.009 32.302 32.600 -0.481 0.000 1.810 609 M HN 0.491 nan 8.290 nan 0.000 0.453 610 Q N 5.086 124.619 119.800 -0.446 0.000 2.322 610 Q HA 0.260 4.598 4.340 -0.003 0.000 0.256 610 Q C -1.520 174.316 176.000 -0.274 0.000 0.960 610 Q CA 0.083 55.726 55.803 -0.266 0.000 0.934 610 Q CB 0.428 29.096 28.738 -0.116 0.000 1.200 610 Q HN 0.666 nan 8.270 nan 0.000 0.435 611 Y N 1.948 122.302 120.300 0.090 0.000 2.419 611 Y HA 0.377 4.926 4.550 -0.002 0.000 0.328 611 Y C -1.642 174.352 175.900 0.157 0.000 1.162 611 Y CA -2.549 55.632 58.100 0.135 0.000 1.174 611 Y CB 0.340 38.859 38.460 0.099 0.000 1.228 611 Y HN 0.442 nan 8.280 nan 0.000 0.473 612 P HA 0.080 nan 4.420 nan 0.000 0.268 612 P C -0.279 177.113 177.300 0.153 0.000 1.204 612 P CA 0.102 63.334 63.100 0.219 0.000 0.768 612 P CB 0.538 32.334 31.700 0.160 0.000 0.842 613 E N 0.000 120.264 120.200 0.107 0.000 2.725 613 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 613 E CA 0.000 56.439 56.400 0.065 0.000 0.976 613 E CB 0.000 29.725 29.700 0.041 0.000 0.812 613 E HN 0.000 nan 8.360 nan 0.000 0.440