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 1qrz_1_C DATA FIRST_RESID 546 DATA SEQUENCE FDcGKPQVEP KKcPGRVVGG cVAHPHSWPW QVSLRTRFGQ HFcGGTLISP DATA SEQUENCE EWVLTAAHcL EKSPRPSSYK VILGAHQEVN LEPHVQEIEV SRLFLEPTRK DATA SEQUENCE DIALLKLSSP AVITDKVIPA cLPSPNYMVA DRTEcFITGW GETQGTFGAG DATA SEQUENCE LLKEAQLPVI ENKVcNRYEF LNGRVQSTEL cAGHLAGGTD ScQGDSGGPL DATA SEQUENCE VcFEKDKYIL QGVTSWGLGc ARPNKPGVYV RVSRFVTWIE GVLRNN 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 546 F HA 0.000 nan 4.527 nan 0.000 0.279 546 F C 0.000 175.837 175.800 0.062 0.000 0.967 546 F CA 0.000 58.032 58.000 0.054 0.000 1.383 546 F CB 0.000 39.041 39.000 0.068 0.000 1.145 547 D N 1.715 122.237 120.400 0.204 0.000 2.372 547 D HA 0.291 4.791 4.640 -0.234 0.000 0.243 547 D C 0.412 176.823 176.300 0.184 0.000 1.121 547 D CA -0.103 53.982 54.000 0.143 0.000 0.898 547 D CB 1.179 42.032 40.800 0.089 0.000 1.202 547 D HN 0.685 nan 8.370 nan 0.000 0.428 548 c N -0.692 117.985 118.600 0.127 0.000 2.758 548 c HA 0.485 4.915 4.570 -0.234 0.000 0.371 548 c C 1.846 176.015 174.090 0.132 0.000 1.342 548 c CA -0.089 56.316 56.329 0.126 0.000 2.257 548 c CB -0.616 41.916 42.510 0.037 0.000 2.621 548 c HN 0.917 nan 8.230 nan 0.000 0.730 549 G N 1.110 109.974 108.800 0.108 0.000 2.269 549 G HA2 -0.281 3.539 3.960 -0.234 0.000 0.277 549 G HA3 -0.281 3.539 3.960 -0.234 0.000 0.277 549 G C -0.099 175.092 174.900 0.485 0.000 1.008 549 G CA 0.990 46.137 45.100 0.078 0.000 0.774 549 G HN 0.980 nan 8.290 nan 0.000 0.511 550 K N 0.881 121.585 120.400 0.507 0.000 2.530 550 K HA 0.393 4.573 4.320 -0.234 0.000 0.230 550 K C -2.604 174.211 176.600 0.359 0.000 1.002 550 K CA -1.926 54.616 56.287 0.425 0.000 1.014 550 K CB 2.129 34.790 32.500 0.268 0.000 1.286 550 K HN 0.060 nan 8.250 nan 0.000 0.480 551 P HA -0.019 nan 4.420 nan 0.000 0.269 551 P C 0.085 177.408 177.300 0.037 0.000 1.215 551 P CA -0.198 62.913 63.100 0.019 0.000 0.780 551 P CB 0.749 32.315 31.700 -0.224 0.000 0.898 552 Q N 0.154 119.951 119.800 -0.005 0.000 2.356 552 Q HA 0.158 4.358 4.340 -0.234 0.000 0.205 552 Q C -0.130 175.851 176.000 -0.031 0.000 0.901 552 Q CA 0.392 56.215 55.803 0.033 0.000 0.938 552 Q CB 0.389 29.177 28.738 0.083 0.000 1.081 552 Q HN 0.235 nan 8.270 nan 0.000 0.517 553 V N 2.372 122.224 119.914 -0.104 0.000 2.444 553 V HA 0.198 4.177 4.120 -0.234 0.000 0.294 553 V C 0.010 175.955 176.094 -0.248 0.000 1.022 553 V CA -0.877 61.342 62.300 -0.134 0.000 0.850 553 V CB 2.096 33.842 31.823 -0.129 0.000 0.992 553 V HN -0.017 nan 8.190 nan 0.000 0.426 554 E N 6.818 126.873 120.200 -0.242 0.000 2.351 554 E HA 0.161 4.371 4.350 -0.234 0.000 0.266 554 E C -2.241 174.008 176.600 -0.586 0.000 1.031 554 E CA -1.815 54.384 56.400 -0.334 0.000 0.911 554 E CB 0.622 30.165 29.700 -0.262 0.000 0.986 554 E HN 0.426 nan 8.360 nan 0.000 0.446 555 P HA 0.001 nan 4.420 nan 0.000 0.271 555 P C 0.588 177.494 177.300 -0.656 0.000 1.218 555 P CA -0.134 62.423 63.100 -0.904 0.000 0.780 555 P CB 1.097 31.942 31.700 -1.426 0.000 0.901 556 K N 2.821 122.902 120.400 -0.531 0.000 2.113 556 K HA -0.174 4.006 4.320 -0.234 0.000 0.208 556 K C 0.251 176.793 176.600 -0.097 0.000 1.047 556 K CA 1.302 57.433 56.287 -0.259 0.000 0.928 556 K CB -0.314 32.225 32.500 0.064 0.000 0.716 556 K HN 0.380 nan 8.250 nan 0.000 0.446 557 K N 0.445 120.794 120.400 -0.085 0.000 3.585 557 K HA -0.182 3.998 4.320 -0.234 0.000 0.275 557 K C -0.770 176.053 176.600 0.371 0.000 1.026 557 K CA 0.310 56.688 56.287 0.152 0.000 0.800 557 K CB -2.315 30.273 32.500 0.148 0.000 1.401 557 K HN 0.428 nan 8.250 nan 0.000 0.453 558 c N 1.651 120.514 118.600 0.438 0.000 2.523 558 c HA 0.061 4.491 4.570 -0.234 0.000 0.406 558 c C -1.559 172.707 174.090 0.293 0.000 1.449 558 c CA -1.057 55.468 56.329 0.326 0.000 1.588 558 c CB -0.397 42.312 42.510 0.332 0.000 2.514 558 c HN 0.344 nan 8.230 nan 0.000 0.606 559 P HA 0.155 nan 4.420 nan 0.000 0.269 559 P C 0.710 178.075 177.300 0.109 0.000 1.209 559 P CA 0.607 63.784 63.100 0.128 0.000 0.776 559 P CB 0.477 32.228 31.700 0.085 0.000 0.876 560 G N 3.171 112.031 108.800 0.099 0.000 2.450 560 G HA2 -0.273 3.547 3.960 -0.234 0.000 0.220 560 G HA3 -0.273 3.547 3.960 -0.234 0.000 0.220 560 G C 1.393 176.346 174.900 0.087 0.000 1.130 560 G CA 0.504 45.698 45.100 0.156 0.000 0.760 560 G HN 0.589 nan 8.290 nan 0.000 0.557 561 R N 0.308 120.811 120.500 0.006 0.000 2.080 561 R HA -0.023 4.177 4.340 -0.234 0.000 0.236 561 R C 0.908 177.188 176.300 -0.033 0.000 1.137 561 R CA 0.813 56.878 56.100 -0.058 0.000 0.943 561 R CB -1.609 28.667 30.300 -0.041 0.000 0.846 561 R HN 0.111 nan 8.270 nan 0.000 0.431 562 V N 3.123 123.037 119.914 0.001 0.000 2.717 562 V HA -0.097 3.883 4.120 -0.234 0.000 0.302 562 V C 0.560 176.650 176.094 -0.007 0.000 1.097 562 V CA 0.496 62.791 62.300 -0.008 0.000 1.262 562 V CB 0.412 32.246 31.823 0.018 0.000 0.846 562 V HN 0.125 nan 8.190 nan 0.000 0.485 563 V N 5.660 125.549 119.914 -0.042 0.000 2.470 563 V HA 0.511 4.490 4.120 -0.234 0.000 0.276 563 V C 1.258 177.339 176.094 -0.021 0.000 1.040 563 V CA 1.021 63.304 62.300 -0.029 0.000 1.008 563 V CB 0.342 32.137 31.823 -0.046 0.000 0.990 563 V HN 1.369 nan 8.190 nan 0.000 0.477 564 G N 3.966 112.796 108.800 0.049 0.000 2.160 564 G HA2 0.016 3.836 3.960 -0.234 0.000 0.244 564 G HA3 0.016 3.836 3.960 -0.234 0.000 0.244 564 G C 0.853 175.873 174.900 0.201 0.000 1.022 564 G CA 0.238 45.414 45.100 0.127 0.000 0.741 564 G HN 1.955 nan 8.290 nan 0.000 0.508 565 G N -1.556 107.331 108.800 0.146 0.000 2.574 565 G HA2 -0.052 3.768 3.960 -0.234 0.000 0.295 565 G HA3 -0.052 3.768 3.960 -0.234 0.000 0.295 565 G C 0.579 175.650 174.900 0.285 0.000 1.300 565 G CA 0.807 46.023 45.100 0.193 0.000 0.944 565 G HN 1.737 nan 8.290 nan 0.000 0.551 566 c N -2.203 116.602 118.600 0.341 0.000 3.154 566 c HA 0.679 5.109 4.570 -0.234 0.000 0.312 566 c C 0.566 174.860 174.090 0.340 0.000 1.349 566 c CA -0.560 56.030 56.329 0.434 0.000 1.518 566 c CB 1.521 44.213 42.510 0.303 0.000 1.934 566 c HN 0.788 nan 8.230 nan 0.000 0.462 567 V N 2.229 122.321 119.914 0.296 0.000 2.614 567 V HA 0.480 4.460 4.120 -0.234 0.000 0.291 567 V C 0.804 177.012 176.094 0.191 0.000 1.049 567 V CA 0.068 62.431 62.300 0.105 0.000 1.038 567 V CB 1.108 32.950 31.823 0.032 0.000 0.980 567 V HN 1.064 nan 8.190 nan 0.000 0.481 568 A N 3.646 126.596 122.820 0.216 0.000 2.351 568 A HA 0.386 4.566 4.320 -0.234 0.000 0.257 568 A C -0.069 177.595 177.584 0.134 0.000 1.087 568 A CA -0.297 51.895 52.037 0.258 0.000 0.798 568 A CB -0.206 19.015 19.000 0.369 0.000 1.033 568 A HN 0.908 nan 8.150 nan 0.000 0.488 569 H N 1.746 120.726 119.070 -0.149 0.000 3.046 569 H HA 0.250 4.664 4.556 -0.236 0.000 0.303 569 H C -2.219 172.864 175.328 -0.409 0.000 1.002 569 H CA -0.779 55.109 56.048 -0.267 0.000 1.460 569 H CB 0.007 29.597 29.762 -0.288 0.000 1.493 569 H HN 0.352 nan 8.280 nan 0.000 0.559 570 P HA -0.111 nan 4.420 nan 0.000 0.260 570 P C -0.395 176.524 177.300 -0.635 0.000 1.172 570 P CA 0.827 63.386 63.100 -0.902 0.000 0.760 570 P CB 0.266 31.354 31.700 -1.020 0.000 0.773 571 H N 0.216 119.221 119.070 -0.109 0.000 3.080 571 H HA -0.140 4.276 4.556 -0.234 0.000 0.254 571 H C 0.935 176.068 175.328 -0.326 0.000 1.179 571 H CA 1.196 57.150 56.048 -0.158 0.000 1.144 571 H CB -2.268 27.409 29.762 -0.140 0.000 1.261 571 H HN 0.538 nan 8.280 nan 0.000 0.333 572 S N -1.610 113.830 115.700 -0.434 0.000 2.603 572 S HA 0.048 4.377 4.470 -0.234 0.000 0.220 572 S C 0.534 174.398 174.600 -1.228 0.000 0.967 572 S CA 0.025 57.751 58.200 -0.790 0.000 0.920 572 S CB -0.188 62.449 63.200 -0.939 0.000 0.773 572 S HN 0.460 nan 8.310 nan 0.000 0.529 573 W N 2.270 123.213 121.300 -0.595 0.000 2.148 573 W HA 0.413 4.935 4.660 -0.230 0.000 0.288 573 W C -2.199 173.692 176.519 -1.047 0.000 0.920 573 W CA -2.149 54.564 57.345 -1.052 0.000 1.904 573 W CB 1.106 30.170 29.460 -0.660 0.000 2.083 573 W HN 0.059 nan 8.180 nan 0.000 0.398 574 P HA -0.179 nan 4.420 nan 0.000 0.228 574 P C 0.670 177.859 177.300 -0.185 0.000 1.151 574 P CA 1.432 64.299 63.100 -0.389 0.000 0.770 574 P CB 0.037 31.579 31.700 -0.264 0.000 0.786 575 W N -0.477 120.899 121.300 0.126 0.000 3.197 575 W HA 0.375 4.892 4.660 -0.238 0.000 0.274 575 W C 0.668 177.255 176.519 0.113 0.000 1.297 575 W CA -0.593 56.818 57.345 0.109 0.000 1.662 575 W CB -1.456 28.069 29.460 0.107 0.000 1.106 575 W HN -0.146 nan 8.180 nan 0.000 0.663 576 Q N 2.440 122.255 119.800 0.025 0.000 2.255 576 Q HA 0.267 4.467 4.340 -0.234 0.000 0.280 576 Q C -0.776 175.345 176.000 0.201 0.000 1.068 576 Q CA 0.251 56.117 55.803 0.106 0.000 0.911 576 Q CB 0.859 29.555 28.738 -0.070 0.000 1.157 576 Q HN 0.125 nan 8.270 nan 0.000 0.380 577 V N 3.916 123.977 119.914 0.245 0.000 2.581 577 V HA 0.484 4.464 4.120 -0.234 0.000 0.303 577 V C -0.419 175.880 176.094 0.342 0.000 1.041 577 V CA -0.673 61.776 62.300 0.249 0.000 0.907 577 V CB 1.942 33.870 31.823 0.174 0.000 0.994 577 V HN 0.849 nan 8.190 nan 0.000 0.442 578 S N 5.333 121.182 115.700 0.248 0.000 2.429 578 S HA 0.587 4.917 4.470 -0.234 0.000 0.302 578 S C -0.745 173.892 174.600 0.061 0.000 1.115 578 S CA -0.560 57.726 58.200 0.143 0.000 1.095 578 S CB 0.401 63.401 63.200 -0.334 0.000 0.987 578 S HN 0.604 nan 8.310 nan 0.000 0.474 579 L N 5.381 126.580 121.223 -0.039 0.000 2.305 579 L HA 0.585 4.785 4.340 -0.234 0.000 0.281 579 L C 0.351 177.113 176.870 -0.181 0.000 1.085 579 L CA -0.430 54.318 54.840 -0.153 0.000 0.813 579 L CB 1.048 42.874 42.059 -0.388 0.000 1.157 579 L HN 0.741 nan 8.230 nan 0.000 0.436 580 R N 0.568 121.167 120.500 0.166 0.000 2.867 580 R HA 0.456 4.656 4.340 -0.234 0.000 0.268 580 R C -0.313 176.277 176.300 0.483 0.000 1.014 580 R CA -0.665 55.644 56.100 0.348 0.000 0.946 580 R CB 2.083 32.479 30.300 0.159 0.000 1.208 580 R HN 0.680 nan 8.270 nan 0.000 0.477 581 T N -1.880 112.883 114.554 0.349 0.000 2.729 581 T HA 0.106 4.316 4.350 -0.234 0.000 0.298 581 T C 0.982 175.684 174.700 0.002 0.000 1.013 581 T CA -0.481 61.668 62.100 0.083 0.000 0.957 581 T CB 0.645 69.558 68.868 0.074 0.000 1.130 581 T HN 0.640 nan 8.240 nan 0.000 0.526 582 R N -0.966 119.434 120.500 -0.167 0.000 2.313 582 R HA 0.150 4.350 4.340 -0.234 0.000 0.199 582 R C -0.049 175.827 176.300 -0.706 0.000 0.958 582 R CA 0.280 56.097 56.100 -0.472 0.000 1.047 582 R CB -0.334 29.564 30.300 -0.669 0.000 0.955 582 R HN 0.662 nan 8.270 nan 0.000 0.481 583 F N -0.372 119.551 119.950 -0.045 0.000 2.923 583 F HA 0.387 4.767 4.527 -0.244 0.000 0.314 583 F C 1.195 176.985 175.800 -0.016 0.000 1.196 583 F CA -0.158 57.821 58.000 -0.034 0.000 1.320 583 F CB 1.053 40.025 39.000 -0.047 0.000 0.953 583 F HN 0.098 nan 8.300 nan 0.000 0.505 584 G N 0.319 109.161 108.800 0.070 0.000 2.203 584 G HA2 -0.266 3.554 3.960 -0.234 0.000 0.263 584 G HA3 -0.266 3.554 3.960 -0.234 0.000 0.263 584 G C 0.093 175.040 174.900 0.079 0.000 1.012 584 G CA -0.082 45.050 45.100 0.054 0.000 0.749 584 G HN 0.297 nan 8.290 nan 0.000 0.512 585 Q N -0.031 119.851 119.800 0.136 0.000 2.340 585 Q HA 0.350 4.550 4.340 -0.234 0.000 0.259 585 Q C 0.044 176.187 176.000 0.238 0.000 0.964 585 Q CA -0.785 55.112 55.803 0.157 0.000 0.900 585 Q CB 1.366 30.192 28.738 0.147 0.000 1.228 585 Q HN 0.640 nan 8.270 nan 0.000 0.449 586 H N 2.656 121.759 119.070 0.054 0.000 2.803 586 H HA 0.113 4.747 4.556 0.128 0.000 0.330 586 H C -0.089 175.322 175.328 0.139 0.000 1.057 586 H CA 0.258 56.292 56.048 -0.023 0.000 1.458 586 H CB 0.095 29.728 29.762 -0.216 0.000 1.470 586 H HN 0.626 nan 8.280 nan 0.000 0.560 587 F N 0.778 120.397 119.950 -0.551 0.000 2.975 587 F HA 0.408 4.806 4.527 -0.215 0.000 0.366 587 F C -0.765 174.811 175.800 -0.372 0.000 1.071 587 F CA -0.721 57.053 58.000 -0.376 0.000 1.102 587 F CB -0.100 38.841 39.000 -0.098 0.000 1.176 587 F HN 0.501 nan 8.300 nan 0.000 0.545 588 c N 0.817 118.675 118.600 -1.238 0.000 3.288 588 c HA 0.827 5.257 4.570 -0.234 0.000 0.318 588 c C 0.598 174.531 174.090 -0.262 0.000 1.356 588 c CA -0.409 55.499 56.329 -0.701 0.000 1.359 588 c CB 1.218 43.259 42.510 -0.782 0.000 1.688 588 c HN 0.697 nan 8.230 nan 0.000 0.467 589 G N 0.067 108.826 108.800 -0.070 0.000 2.521 589 G HA2 0.814 4.633 3.960 -0.234 0.000 0.323 589 G HA3 0.814 4.633 3.960 -0.234 0.000 0.323 589 G C -0.364 174.555 174.900 0.031 0.000 1.211 589 G CA 0.178 45.349 45.100 0.118 0.000 0.979 589 G HN 1.378 nan 8.290 nan 0.000 0.490 590 G N -1.903 106.956 108.800 0.098 0.000 2.559 590 G HA2 0.561 4.381 3.960 -0.234 0.000 0.291 590 G HA3 0.561 4.381 3.960 -0.234 0.000 0.291 590 G C -1.389 173.598 174.900 0.146 0.000 1.424 590 G CA -0.395 44.757 45.100 0.087 0.000 0.786 590 G HN 0.707 nan 8.290 nan 0.000 0.485 591 T N 1.504 116.147 114.554 0.149 0.000 2.879 591 T HA 0.432 4.642 4.350 -0.234 0.000 0.290 591 T C -0.473 174.342 174.700 0.193 0.000 0.993 591 T CA -0.511 61.713 62.100 0.206 0.000 0.975 591 T CB 1.540 70.489 68.868 0.135 0.000 0.981 591 T HN 0.486 nan 8.240 nan 0.000 0.439 592 L N 5.903 127.277 121.223 0.252 0.000 2.418 592 L HA 0.383 4.583 4.340 -0.234 0.000 0.274 592 L C 0.869 177.849 176.870 0.183 0.000 1.135 592 L CA 0.151 55.120 54.840 0.215 0.000 0.870 592 L CB 0.041 42.238 42.059 0.229 0.000 1.154 592 L HN 0.857 nan 8.230 nan 0.000 0.462 593 I N 1.512 122.169 120.570 0.145 0.000 4.139 593 I HA 0.249 4.278 4.170 -0.234 0.000 0.335 593 I C 0.373 176.540 176.117 0.084 0.000 1.327 593 I CA -0.071 61.277 61.300 0.080 0.000 1.112 593 I CB 0.466 38.484 38.000 0.031 0.000 1.058 593 I HN 0.585 nan 8.210 nan 0.000 0.396 594 S N -0.463 115.325 115.700 0.147 0.000 2.636 594 S HA 0.464 4.794 4.470 -0.234 0.000 0.266 594 S C -2.633 172.071 174.600 0.172 0.000 1.147 594 S CA -0.711 57.578 58.200 0.148 0.000 0.815 594 S CB 1.206 64.496 63.200 0.150 0.000 1.119 594 S HN -0.218 nan 8.310 nan 0.000 0.470 595 P HA 0.047 nan 4.420 nan 0.000 0.219 595 P C 0.545 177.899 177.300 0.091 0.000 1.146 595 P CA 1.232 64.398 63.100 0.110 0.000 0.808 595 P CB 0.034 31.789 31.700 0.093 0.000 0.779 596 E N -3.470 116.813 120.200 0.138 0.000 2.526 596 E HA 0.079 4.289 4.350 -0.234 0.000 0.208 596 E C -0.533 175.916 176.600 -0.251 0.000 0.997 596 E CA -0.148 56.222 56.400 -0.050 0.000 0.961 596 E CB 0.260 29.902 29.700 -0.096 0.000 1.030 596 E HN 0.250 nan 8.360 nan 0.000 0.483 597 W N 0.151 121.453 121.300 0.003 0.000 2.998 597 W HA 0.466 4.984 4.660 -0.236 0.000 0.335 597 W C -0.871 175.657 176.519 0.014 0.000 1.110 597 W CA -0.652 56.689 57.345 -0.007 0.000 1.230 597 W CB 1.216 30.641 29.460 -0.059 0.000 1.405 597 W HN -0.376 nan 8.180 nan 0.000 0.493 598 V N 4.156 124.228 119.914 0.263 0.000 2.540 598 V HA 0.446 4.426 4.120 -0.234 0.000 0.302 598 V C -0.922 175.279 176.094 0.178 0.000 1.035 598 V CA -1.050 61.358 62.300 0.181 0.000 0.873 598 V CB 1.640 33.534 31.823 0.118 0.000 0.992 598 V HN 0.390 nan 8.190 nan 0.000 0.428 599 L N 4.750 126.058 121.223 0.141 0.000 2.295 599 L HA 0.826 5.026 4.340 -0.234 0.000 0.285 599 L C 0.034 176.957 176.870 0.089 0.000 1.035 599 L CA 1.055 55.971 54.840 0.126 0.000 0.806 599 L CB 1.628 43.749 42.059 0.104 0.000 1.214 599 L HN 0.849 nan 8.230 nan 0.000 0.426 600 T N 3.102 117.699 114.554 0.071 0.000 2.696 600 T HA 0.826 5.036 4.350 -0.234 0.000 0.291 600 T C -1.216 173.483 174.700 -0.002 0.000 1.095 600 T CA -0.098 62.014 62.100 0.019 0.000 1.026 600 T CB 1.251 70.113 68.868 -0.010 0.000 1.390 600 T HN 0.839 nan 8.240 nan 0.000 0.513 601 A N 0.644 123.442 122.820 -0.036 0.000 2.331 601 A HA 0.706 4.886 4.320 -0.234 0.000 0.283 601 A C 1.490 179.069 177.584 -0.009 0.000 1.142 601 A CA 0.216 52.229 52.037 -0.040 0.000 0.812 601 A CB 0.263 19.219 19.000 -0.073 0.000 1.074 601 A HN 1.186 nan 8.150 nan 0.000 0.497 602 A N 0.701 123.511 122.820 -0.016 0.000 1.978 602 A HA -0.205 3.975 4.320 -0.234 0.000 0.220 602 A C 1.871 179.464 177.584 0.015 0.000 1.170 602 A CA 1.924 53.954 52.037 -0.011 0.000 0.636 602 A CB -0.927 18.049 19.000 -0.039 0.000 0.810 602 A HN 1.031 nan 8.150 nan 0.000 0.448 603 H N -0.454 118.605 119.070 -0.019 0.000 2.422 603 H HA -0.166 4.243 4.556 -0.244 0.000 0.298 603 H C 1.770 177.143 175.328 0.074 0.000 1.098 603 H CA 1.865 57.924 56.048 0.018 0.000 1.315 603 H CB -0.176 29.588 29.762 0.002 0.000 1.382 603 H HN 0.520 nan 8.280 nan 0.000 0.523 604 c N 0.545 119.214 118.600 0.115 0.000 2.437 604 c HA -0.023 4.407 4.570 -0.234 0.000 0.283 604 c C 2.667 176.915 174.090 0.263 0.000 1.424 604 c CA 0.226 56.699 56.329 0.240 0.000 1.782 604 c CB -0.922 41.659 42.510 0.118 0.000 1.833 604 c HN 0.466 nan 8.230 nan 0.000 0.532 605 L N 0.398 121.666 121.223 0.075 0.000 2.592 605 L HA 0.057 4.257 4.340 -0.234 0.000 0.227 605 L C 2.251 179.177 176.870 0.094 0.000 1.127 605 L CA 0.404 55.295 54.840 0.086 0.000 0.884 605 L CB -0.578 41.462 42.059 -0.032 0.000 1.065 605 L HN 0.426 nan 8.230 nan 0.000 0.457 606 E N 0.714 120.900 120.200 -0.023 0.000 2.058 606 E HA -0.212 3.998 4.350 -0.234 0.000 0.194 606 E C 1.723 178.294 176.600 -0.049 0.000 0.997 606 E CA 1.020 57.367 56.400 -0.088 0.000 0.801 606 E CB 0.058 29.606 29.700 -0.253 0.000 0.746 606 E HN 0.353 nan 8.360 nan 0.000 0.450 607 K N 0.435 120.801 120.400 -0.057 0.000 2.097 607 K HA 0.003 4.183 4.320 -0.234 0.000 0.206 607 K C 1.259 177.815 176.600 -0.073 0.000 1.049 607 K CA 0.480 56.704 56.287 -0.104 0.000 0.933 607 K CB -0.081 32.282 32.500 -0.227 0.000 0.717 607 K HN -0.057 nan 8.250 nan 0.000 0.442 608 S N -0.100 115.603 115.700 0.005 0.000 2.548 608 S HA 0.332 4.662 4.470 -0.234 0.000 0.276 608 S C -2.479 172.215 174.600 0.158 0.000 1.129 608 S CA -1.299 56.909 58.200 0.013 0.000 0.931 608 S CB 2.027 65.133 63.200 -0.157 0.000 1.068 608 S HN -0.124 nan 8.310 nan 0.000 0.480 609 P HA 0.165 nan 4.420 nan 0.000 0.255 609 P C -0.371 176.996 177.300 0.112 0.000 1.248 609 P CA -0.114 63.044 63.100 0.095 0.000 0.807 609 P CB 0.130 31.852 31.700 0.036 0.000 1.150 610 R N 1.826 122.393 120.500 0.112 0.000 2.216 610 R HA 0.211 4.411 4.340 -0.234 0.000 0.332 610 R C -1.500 174.913 176.300 0.187 0.000 1.056 610 R CA -1.774 54.379 56.100 0.087 0.000 0.901 610 R CB 0.432 30.741 30.300 0.015 0.000 1.039 610 R HN 0.032 nan 8.270 nan 0.000 0.456 611 P HA -0.210 nan 4.420 nan 0.000 0.218 611 P C 0.983 178.414 177.300 0.219 0.000 1.146 611 P CA 1.328 64.561 63.100 0.222 0.000 0.813 611 P CB 0.217 31.959 31.700 0.071 0.000 0.778 612 S N -1.342 114.411 115.700 0.088 0.000 2.481 612 S HA -0.016 4.313 4.470 -0.234 0.000 0.231 612 S C 1.796 176.369 174.600 -0.045 0.000 0.996 612 S CA 0.721 58.933 58.200 0.020 0.000 0.942 612 S CB -1.197 61.993 63.200 -0.017 0.000 0.768 612 S HN 0.055 nan 8.310 nan 0.000 0.520 613 S N 0.546 116.173 115.700 -0.122 0.000 2.603 613 S HA 0.198 4.528 4.470 -0.234 0.000 0.229 613 S C -0.522 173.767 174.600 -0.518 0.000 0.972 613 S CA 0.079 58.059 58.200 -0.366 0.000 0.935 613 S CB -0.337 62.539 63.200 -0.541 0.000 0.769 613 S HN 0.663 nan 8.310 nan 0.000 0.536 614 Y N 1.278 121.597 120.300 0.032 0.000 2.393 614 Y HA 0.554 4.955 4.550 -0.249 0.000 0.341 614 Y C 0.189 176.117 175.900 0.046 0.000 0.988 614 Y CA -1.115 57.037 58.100 0.087 0.000 1.078 614 Y CB 1.073 39.603 38.460 0.117 0.000 1.203 614 Y HN -0.278 nan 8.280 nan 0.000 0.453 615 K N 2.787 123.314 120.400 0.211 0.000 2.376 615 K HA 0.529 4.709 4.320 -0.234 0.000 0.257 615 K C -1.253 175.413 176.600 0.110 0.000 0.939 615 K CA -0.821 55.530 56.287 0.106 0.000 0.809 615 K CB 2.644 35.170 32.500 0.043 0.000 1.121 615 K HN 0.425 nan 8.250 nan 0.000 0.425 616 V N 4.579 124.536 119.914 0.072 0.000 2.407 616 V HA 0.303 4.283 4.120 -0.234 0.000 0.278 616 V C 0.114 176.229 176.094 0.035 0.000 1.037 616 V CA -0.796 61.539 62.300 0.058 0.000 0.900 616 V CB 1.168 33.022 31.823 0.053 0.000 0.983 616 V HN 0.516 nan 8.190 nan 0.000 0.459 617 I N 6.653 127.240 120.570 0.028 0.000 2.321 617 I HA 0.439 4.469 4.170 -0.234 0.000 0.291 617 I C -0.095 176.052 176.117 0.050 0.000 0.998 617 I CA -0.231 61.072 61.300 0.005 0.000 1.227 617 I CB 1.261 39.228 38.000 -0.054 0.000 1.368 617 I HN 0.385 nan 8.210 nan 0.000 0.466 618 L N 4.650 125.898 121.223 0.042 0.000 2.346 618 L HA 0.640 4.840 4.340 -0.234 0.000 0.274 618 L C 0.965 177.877 176.870 0.070 0.000 1.007 618 L CA -0.543 54.343 54.840 0.076 0.000 0.818 618 L CB 1.891 43.987 42.059 0.062 0.000 1.284 618 L HN 0.855 nan 8.230 nan 0.000 0.424 619 G N 1.711 110.594 108.800 0.137 0.000 2.157 619 G HA2 -0.209 3.611 3.960 -0.234 0.000 0.248 619 G HA3 -0.209 3.611 3.960 -0.234 0.000 0.248 619 G C 0.255 175.359 174.900 0.341 0.000 0.979 619 G CA 0.044 45.276 45.100 0.220 0.000 0.650 619 G HN 0.905 nan 8.290 nan 0.000 0.529 620 A N -0.833 122.149 122.820 0.270 0.000 2.322 620 A HA 0.740 4.920 4.320 -0.234 0.000 0.269 620 A C 0.669 178.515 177.584 0.435 0.000 1.094 620 A CA 1.071 53.289 52.037 0.303 0.000 0.807 620 A CB 0.727 19.829 19.000 0.170 0.000 1.047 620 A HN 0.924 nan 8.150 nan 0.000 0.487 621 H N -0.328 118.897 119.070 0.258 0.000 2.408 621 H HA 0.195 4.621 4.556 -0.216 0.000 0.271 621 H C 0.309 175.833 175.328 0.326 0.000 0.957 621 H CA 0.616 56.764 56.048 0.167 0.000 1.170 621 H CB 0.228 29.944 29.762 -0.077 0.000 1.458 621 H HN 0.615 nan 8.280 nan 0.000 0.491 622 Q N 1.152 121.043 119.800 0.152 0.000 2.340 622 Q HA 0.024 4.224 4.340 -0.234 0.000 0.249 622 Q C 0.706 176.614 176.000 -0.154 0.000 0.957 622 Q CA 0.291 56.110 55.803 0.027 0.000 0.882 622 Q CB 1.719 30.472 28.738 0.025 0.000 1.235 622 Q HN 0.645 nan 8.270 nan 0.000 0.439 623 E N 0.939 120.963 120.200 -0.293 0.000 2.166 623 E HA -0.057 4.153 4.350 -0.234 0.000 0.192 623 E C 0.918 177.302 176.600 -0.360 0.000 0.967 623 E CA 0.514 56.511 56.400 -0.671 0.000 0.840 623 E CB 0.560 29.874 29.700 -0.643 0.000 0.795 623 E HN 0.426 nan 8.360 nan 0.000 0.470 624 V N 0.869 120.672 119.914 -0.185 0.000 2.721 624 V HA 0.022 4.002 4.120 -0.234 0.000 0.236 624 V C 0.480 176.529 176.094 -0.074 0.000 1.116 624 V CA 0.582 62.817 62.300 -0.109 0.000 1.148 624 V CB -0.319 31.467 31.823 -0.062 0.000 0.886 624 V HN 0.142 nan 8.190 nan 0.000 0.490 625 N N 2.209 120.881 118.700 -0.047 0.000 2.819 625 N HA 0.282 4.882 4.740 -0.234 0.000 0.284 625 N C -0.686 174.813 175.510 -0.019 0.000 1.196 625 N CA -0.180 52.856 53.050 -0.023 0.000 1.114 625 N CB -0.066 38.419 38.487 -0.003 0.000 1.437 625 N HN 0.369 nan 8.380 nan 0.000 0.518 626 L N 1.407 122.604 121.223 -0.042 0.000 2.453 626 L HA 0.046 4.246 4.340 -0.234 0.000 0.272 626 L C 0.921 177.775 176.870 -0.026 0.000 1.182 626 L CA 0.002 54.814 54.840 -0.047 0.000 0.858 626 L CB 0.294 42.303 42.059 -0.083 0.000 1.120 626 L HN 0.358 nan 8.230 nan 0.000 0.474 627 E N 4.900 125.096 120.200 -0.007 0.000 2.398 627 E HA 0.012 4.222 4.350 -0.234 0.000 0.263 627 E C -1.386 175.179 176.600 -0.058 0.000 1.046 627 E CA -1.380 55.040 56.400 0.033 0.000 0.908 627 E CB 0.410 30.230 29.700 0.199 0.000 0.963 627 E HN 0.446 nan 8.360 nan 0.000 0.431 628 P HA -0.243 nan 4.420 nan 0.000 0.220 628 P C 0.846 178.135 177.300 -0.018 0.000 1.144 628 P CA 1.550 64.649 63.100 -0.001 0.000 0.800 628 P CB -0.029 31.692 31.700 0.034 0.000 0.772 629 H N -1.207 117.857 119.070 -0.009 0.000 2.548 629 H HA 0.141 4.558 4.556 -0.232 0.000 0.265 629 H C 0.339 175.652 175.328 -0.024 0.000 0.969 629 H CA -0.178 55.852 56.048 -0.030 0.000 1.155 629 H CB -0.930 28.791 29.762 -0.068 0.000 1.394 629 H HN -0.123 nan 8.280 nan 0.000 0.570 630 V N 2.561 122.084 119.914 -0.651 0.000 2.788 630 V HA -0.080 3.900 4.120 -0.234 0.000 0.307 630 V C 0.329 176.327 176.094 -0.161 0.000 1.069 630 V CA 0.495 62.546 62.300 -0.413 0.000 1.173 630 V CB 0.902 32.551 31.823 -0.290 0.000 0.925 630 V HN 0.474 nan 8.190 nan 0.000 0.492 631 Q N 3.313 123.061 119.800 -0.087 0.000 2.307 631 Q HA 0.442 4.641 4.340 -0.234 0.000 0.262 631 Q C -0.404 175.579 176.000 -0.029 0.000 0.961 631 Q CA -0.318 55.461 55.803 -0.040 0.000 0.882 631 Q CB 2.140 30.872 28.738 -0.012 0.000 1.264 631 Q HN 0.742 nan 8.270 nan 0.000 0.446 632 E N 4.267 124.449 120.200 -0.029 0.000 2.129 632 E HA 0.388 4.597 4.350 -0.234 0.000 0.268 632 E C -1.256 175.334 176.600 -0.016 0.000 0.900 632 E CA -0.428 55.958 56.400 -0.022 0.000 0.755 632 E CB 0.779 30.460 29.700 -0.031 0.000 1.117 632 E HN 0.568 nan 8.360 nan 0.000 0.410 633 I N 4.097 124.664 120.570 -0.006 0.000 2.439 633 I HA 0.197 4.227 4.170 -0.234 0.000 0.285 633 I C 0.134 176.250 176.117 -0.001 0.000 1.021 633 I CA -0.776 60.519 61.300 -0.009 0.000 1.091 633 I CB 1.846 39.839 38.000 -0.012 0.000 1.242 633 I HN 0.573 nan 8.210 nan 0.000 0.439 634 E N 5.021 125.217 120.200 -0.007 0.000 2.418 634 E HA 0.199 4.409 4.350 -0.234 0.000 0.261 634 E C -0.891 175.714 176.600 0.009 0.000 1.070 634 E CA -0.382 56.022 56.400 0.008 0.000 0.931 634 E CB 1.180 30.875 29.700 -0.009 0.000 0.954 634 E HN 0.337 nan 8.360 nan 0.000 0.439 635 V N 3.195 123.139 119.914 0.050 0.000 2.732 635 V HA 0.027 4.007 4.120 -0.234 0.000 0.297 635 V C 1.031 177.130 176.094 0.008 0.000 1.060 635 V CA 0.656 62.971 62.300 0.026 0.000 1.038 635 V CB 1.509 33.382 31.823 0.083 0.000 1.003 635 V HN 0.889 nan 8.190 nan 0.000 0.481 636 S N 2.757 118.432 115.700 -0.042 0.000 2.554 636 S HA 0.362 4.692 4.470 -0.234 0.000 0.227 636 S C 0.580 175.160 174.600 -0.034 0.000 1.050 636 S CA -0.462 57.715 58.200 -0.038 0.000 0.927 636 S CB 0.535 63.698 63.200 -0.062 0.000 0.859 636 S HN 0.576 nan 8.310 nan 0.000 0.494 637 R N 0.588 121.062 120.500 -0.043 0.000 2.725 637 R HA 0.615 4.815 4.340 -0.234 0.000 0.277 637 R C -1.735 174.581 176.300 0.026 0.000 0.987 637 R CA -0.514 55.577 56.100 -0.015 0.000 0.901 637 R CB 1.775 32.183 30.300 0.179 0.000 1.207 637 R HN 0.240 nan 8.270 nan 0.000 0.463 638 L N 3.012 124.182 121.223 -0.088 0.000 2.372 638 L HA 0.513 4.713 4.340 -0.234 0.000 0.273 638 L C -1.066 175.749 176.870 -0.092 0.000 0.989 638 L CA -0.573 54.263 54.840 -0.006 0.000 0.841 638 L CB 1.149 43.174 42.059 -0.056 0.000 1.225 638 L HN 0.390 nan 8.230 nan 0.000 0.414 639 F N 3.897 123.974 119.950 0.211 0.000 2.375 639 F HA 0.380 4.765 4.527 -0.237 0.000 0.361 639 F C -0.006 176.005 175.800 0.352 0.000 1.117 639 F CA -0.645 57.541 58.000 0.310 0.000 1.037 639 F CB 1.623 40.861 39.000 0.396 0.000 1.192 639 F HN 0.234 nan 8.300 nan 0.000 0.452 640 L N 4.234 125.646 121.223 0.314 0.000 2.331 640 L HA 0.313 4.512 4.340 -0.234 0.000 0.278 640 L C 0.401 177.265 176.870 -0.010 0.000 1.106 640 L CA -0.137 54.781 54.840 0.130 0.000 0.824 640 L CB 0.512 42.588 42.059 0.029 0.000 1.142 640 L HN 0.458 nan 8.230 nan 0.000 0.443 641 E N 6.874 126.829 120.200 -0.408 0.000 2.415 641 E HA 0.031 4.240 4.350 -0.234 0.000 0.260 641 E C -2.012 174.265 176.600 -0.538 0.000 1.016 641 E CA -1.352 54.366 56.400 -1.138 0.000 0.924 641 E CB 1.259 30.200 29.700 -1.265 0.000 0.961 641 E HN 0.519 nan 8.360 nan 0.000 0.459 642 P HA -0.174 nan 4.420 nan 0.000 0.213 642 P C 1.397 178.622 177.300 -0.125 0.000 1.170 642 P CA 2.476 65.467 63.100 -0.181 0.000 0.898 642 P CB -0.108 31.529 31.700 -0.106 0.000 0.787 643 T N -2.849 111.639 114.554 -0.110 0.000 2.746 643 T HA -0.113 4.096 4.350 -0.234 0.000 0.267 643 T C 1.893 176.590 174.700 -0.005 0.000 1.039 643 T CA 1.129 63.216 62.100 -0.022 0.000 1.142 643 T CB -0.432 68.455 68.868 0.032 0.000 0.866 643 T HN -0.050 nan 8.240 nan 0.000 0.444 644 R N 0.639 121.124 120.500 -0.025 0.000 2.257 644 R HA 0.266 4.466 4.340 -0.234 0.000 0.195 644 R C 0.667 176.906 176.300 -0.102 0.000 0.921 644 R CA 0.340 56.419 56.100 -0.036 0.000 1.069 644 R CB 0.122 30.418 30.300 -0.008 0.000 1.115 644 R HN 0.492 nan 8.270 nan 0.000 0.571 645 K N 1.064 121.357 120.400 -0.179 0.000 3.129 645 K HA -0.163 4.017 4.320 -0.234 0.000 0.273 645 K C -0.386 176.133 176.600 -0.134 0.000 1.123 645 K CA 0.988 57.184 56.287 -0.151 0.000 0.800 645 K CB -0.855 31.597 32.500 -0.081 0.000 1.238 645 K HN 0.153 nan 8.250 nan 0.000 0.492 646 D N 0.065 120.344 120.400 -0.202 0.000 2.423 646 D HA 0.165 4.665 4.640 -0.234 0.000 0.212 646 D C 1.062 177.255 176.300 -0.178 0.000 1.060 646 D CA 0.635 54.541 54.000 -0.157 0.000 0.872 646 D CB 0.381 41.087 40.800 -0.155 0.000 1.012 646 D HN 0.547 nan 8.370 nan 0.000 0.503 647 I N -2.208 118.197 120.570 -0.274 0.000 2.957 647 I HA 0.809 4.839 4.170 -0.234 0.000 0.310 647 I C -1.154 174.920 176.117 -0.071 0.000 1.063 647 I CA -1.267 59.933 61.300 -0.166 0.000 1.033 647 I CB 2.531 40.417 38.000 -0.190 0.000 1.230 647 I HN -0.236 nan 8.210 nan 0.000 0.447 648 A N 3.944 126.813 122.820 0.080 0.000 2.549 648 A HA 0.779 4.959 4.320 -0.234 0.000 0.297 648 A C -1.420 176.346 177.584 0.303 0.000 1.061 648 A CA -0.597 51.570 52.037 0.217 0.000 0.690 648 A CB 1.755 20.816 19.000 0.103 0.000 1.287 648 A HN 0.739 nan 8.150 nan 0.000 0.402 649 L N 2.138 123.637 121.223 0.460 0.000 2.296 649 L HA 0.523 4.723 4.340 -0.234 0.000 0.286 649 L C -0.843 176.292 176.870 0.442 0.000 1.023 649 L CA -0.428 54.654 54.840 0.404 0.000 0.812 649 L CB 1.409 43.645 42.059 0.294 0.000 1.223 649 L HN 0.595 nan 8.230 nan 0.000 0.421 650 L N 3.875 125.274 121.223 0.293 0.000 2.296 650 L HA 0.494 4.694 4.340 -0.234 0.000 0.286 650 L C -0.147 176.693 176.870 -0.050 0.000 1.023 650 L CA -0.643 54.273 54.840 0.128 0.000 0.812 650 L CB 1.507 43.578 42.059 0.020 0.000 1.223 650 L HN 0.531 nan 8.230 nan 0.000 0.421 651 K N 3.667 123.864 120.400 -0.339 0.000 2.201 651 K HA 0.520 4.700 4.320 -0.234 0.000 0.278 651 K C -0.740 175.587 176.600 -0.455 0.000 1.027 651 K CA -0.555 55.154 56.287 -0.963 0.000 0.909 651 K CB 1.001 32.793 32.500 -1.180 0.000 1.062 651 K HN 0.530 nan 8.250 nan 0.000 0.465 652 L N 3.569 124.545 121.223 -0.411 0.000 2.371 652 L HA 0.087 4.287 4.340 -0.234 0.000 0.272 652 L C 1.645 178.409 176.870 -0.176 0.000 1.124 652 L CA -0.342 54.380 54.840 -0.198 0.000 0.816 652 L CB 1.531 43.514 42.059 -0.126 0.000 1.129 652 L HN 0.901 nan 8.230 nan 0.000 0.448 653 S N 0.276 115.915 115.700 -0.102 0.000 2.442 653 S HA -0.081 4.249 4.470 -0.234 0.000 0.236 653 S C 0.652 175.213 174.600 -0.066 0.000 1.007 653 S CA 0.569 58.723 58.200 -0.077 0.000 0.965 653 S CB -0.276 62.896 63.200 -0.046 0.000 0.773 653 S HN 0.734 nan 8.310 nan 0.000 0.504 654 S N 0.797 116.461 115.700 -0.060 0.000 2.536 654 S HA 0.606 4.935 4.470 -0.234 0.000 0.271 654 S C -3.383 171.195 174.600 -0.037 0.000 1.134 654 S CA -1.748 56.428 58.200 -0.040 0.000 0.897 654 S CB 1.716 64.902 63.200 -0.023 0.000 1.094 654 S HN 0.125 nan 8.310 nan 0.000 0.473 655 P HA 0.205 nan 4.420 nan 0.000 0.264 655 P C 0.107 177.412 177.300 0.009 0.000 1.193 655 P CA 0.184 63.283 63.100 -0.002 0.000 0.763 655 P CB 0.204 31.916 31.700 0.020 0.000 0.810 656 A N 4.003 126.833 122.820 0.018 0.000 2.466 656 A HA 0.193 4.372 4.320 -0.234 0.000 0.238 656 A C 0.245 177.846 177.584 0.027 0.000 1.074 656 A CA -0.286 51.765 52.037 0.024 0.000 0.774 656 A CB -0.028 18.995 19.000 0.039 0.000 1.015 656 A HN 0.431 nan 8.150 nan 0.000 0.498 657 V N 4.127 124.052 119.914 0.019 0.000 2.385 657 V HA 0.146 4.126 4.120 -0.234 0.000 0.269 657 V C -0.029 176.065 176.094 -0.001 0.000 1.043 657 V CA -0.518 61.795 62.300 0.021 0.000 0.906 657 V CB 0.870 32.704 31.823 0.019 0.000 0.995 657 V HN 0.610 nan 8.190 nan 0.000 0.467 658 I N 6.066 126.642 120.570 0.009 0.000 2.452 658 I HA 0.314 4.344 4.170 -0.234 0.000 0.287 658 I C 0.850 176.841 176.117 -0.210 0.000 1.079 658 I CA 0.570 61.825 61.300 -0.076 0.000 1.387 658 I CB 0.488 38.506 38.000 0.030 0.000 1.404 658 I HN 0.826 nan 8.210 nan 0.000 0.522 659 T N 1.456 115.743 114.554 -0.445 0.000 2.676 659 T HA 0.328 4.537 4.350 -0.234 0.000 0.269 659 T C 0.718 174.831 174.700 -0.978 0.000 0.952 659 T CA -0.524 61.267 62.100 -0.515 0.000 1.040 659 T CB 1.499 70.237 68.868 -0.216 0.000 1.352 659 T HN 0.527 nan 8.240 nan 0.000 0.554 660 D N -0.450 119.656 120.400 -0.489 0.000 2.363 660 D HA 0.017 4.517 4.640 -0.234 0.000 0.220 660 D C 0.997 177.124 176.300 -0.289 0.000 0.994 660 D CA 0.431 54.243 54.000 -0.313 0.000 0.890 660 D CB -0.062 40.732 40.800 -0.010 0.000 0.906 660 D HN 0.695 nan 8.370 nan 0.000 0.530 661 K N -0.302 119.908 120.400 -0.318 0.000 2.402 661 K HA 0.244 4.424 4.320 -0.234 0.000 0.203 661 K C -0.348 176.175 176.600 -0.128 0.000 1.077 661 K CA -0.085 56.055 56.287 -0.244 0.000 1.051 661 K CB 2.393 34.607 32.500 -0.478 0.000 0.907 661 K HN -0.070 nan 8.250 nan 0.000 0.554 662 V N 2.971 122.777 119.914 -0.179 0.000 2.462 662 V HA 0.450 4.430 4.120 -0.234 0.000 0.288 662 V C -0.952 175.070 176.094 -0.119 0.000 1.020 662 V CA -0.636 61.614 62.300 -0.083 0.000 0.857 662 V CB 1.368 33.170 31.823 -0.035 0.000 1.013 662 V HN 0.123 nan 8.190 nan 0.000 0.431 663 I N 6.431 126.999 120.570 -0.004 0.000 2.644 663 I HA 0.437 4.466 4.170 -0.234 0.000 0.291 663 I C -2.649 173.655 176.117 0.312 0.000 1.180 663 I CA -1.964 59.390 61.300 0.090 0.000 1.040 663 I CB 3.577 41.629 38.000 0.086 0.000 1.255 663 I HN 0.349 nan 8.210 nan 0.000 0.422 664 P HA 0.143 nan 4.420 nan 0.000 0.272 664 P C -0.563 176.892 177.300 0.259 0.000 1.223 664 P CA -0.181 63.080 63.100 0.268 0.000 0.784 664 P CB 0.834 32.626 31.700 0.154 0.000 0.923 665 A N 2.140 124.987 122.820 0.044 0.000 2.322 665 A HA 0.351 4.530 4.320 -0.234 0.000 0.269 665 A C 0.307 177.732 177.584 -0.265 0.000 1.094 665 A CA -0.349 51.364 52.037 -0.539 0.000 0.807 665 A CB -0.108 18.368 19.000 -0.874 0.000 1.047 665 A HN 0.621 nan 8.150 nan 0.000 0.487 666 c N 0.754 119.183 118.600 -0.284 0.000 2.520 666 c HA 0.563 4.993 4.570 -0.234 0.000 0.376 666 c C 0.277 174.272 174.090 -0.158 0.000 1.268 666 c CA -0.323 55.908 56.329 -0.163 0.000 2.414 666 c CB 0.064 42.484 42.510 -0.150 0.000 2.521 666 c HN 0.731 nan 8.230 nan 0.000 0.618 667 L N 3.961 125.115 121.223 -0.114 0.000 2.334 667 L HA 0.611 4.811 4.340 -0.234 0.000 0.272 667 L C -1.735 175.078 176.870 -0.094 0.000 1.020 667 L CA -1.654 53.134 54.840 -0.087 0.000 0.812 667 L CB 0.971 42.989 42.059 -0.068 0.000 1.264 667 L HN 0.509 nan 8.230 nan 0.000 0.439 668 P HA 0.224 nan 4.420 nan 0.000 0.276 668 P C -1.014 176.250 177.300 -0.060 0.000 1.252 668 P CA -0.519 62.528 63.100 -0.088 0.000 0.802 668 P CB 0.799 32.511 31.700 0.020 0.000 1.035 669 S N 0.603 116.250 115.700 -0.088 0.000 2.564 669 S HA 0.252 4.581 4.470 -0.234 0.000 0.278 669 S C -2.343 172.278 174.600 0.035 0.000 1.333 669 S CA -1.208 56.971 58.200 -0.035 0.000 1.048 669 S CB -0.970 62.204 63.200 -0.044 0.000 0.900 669 S HN 0.299 nan 8.310 nan 0.000 0.505 670 P HA 0.042 nan 4.420 nan 0.000 0.259 670 P C 0.124 177.446 177.300 0.036 0.000 1.163 670 P CA 0.816 63.928 63.100 0.019 0.000 0.760 670 P CB -0.025 31.674 31.700 -0.002 0.000 0.762 671 N N -0.371 118.344 118.700 0.024 0.000 2.863 671 N HA -0.264 4.336 4.740 -0.234 0.000 0.245 671 N C -0.139 175.395 175.510 0.041 0.000 1.001 671 N CA 0.767 53.822 53.050 0.008 0.000 0.901 671 N CB -2.396 36.079 38.487 -0.019 0.000 1.124 671 N HN 0.510 nan 8.380 nan 0.000 0.582 672 Y N 1.730 122.012 120.300 -0.030 0.000 2.811 672 Y HA 0.045 4.454 4.550 -0.235 0.000 0.334 672 Y C 0.556 176.444 175.900 -0.021 0.000 1.247 672 Y CA 0.367 58.451 58.100 -0.027 0.000 1.526 672 Y CB 0.358 38.800 38.460 -0.030 0.000 1.284 672 Y HN 0.013 nan 8.280 nan 0.000 0.586 673 M N 8.372 127.512 119.600 -0.766 0.000 2.044 673 M HA 0.227 4.566 4.480 -0.234 0.000 0.333 673 M C -0.887 174.942 176.300 -0.786 0.000 1.004 673 M CA -0.936 54.037 55.300 -0.545 0.000 0.954 673 M CB 0.396 32.808 32.600 -0.314 0.000 1.468 673 M HN 0.464 nan 8.290 nan 0.000 0.414 674 V N 1.700 121.341 119.914 -0.455 0.000 2.720 674 V HA 0.299 4.279 4.120 -0.234 0.000 0.307 674 V C 1.051 177.040 176.094 -0.175 0.000 1.071 674 V CA -0.872 61.311 62.300 -0.195 0.000 1.199 674 V CB -0.845 30.987 31.823 0.016 0.000 0.900 674 V HN 0.884 nan 8.190 nan 0.000 0.494 675 A N 2.900 125.656 122.820 -0.106 0.000 2.425 675 A HA 0.306 4.485 4.320 -0.234 0.000 0.242 675 A C 0.358 177.912 177.584 -0.051 0.000 1.077 675 A CA -0.074 51.919 52.037 -0.074 0.000 0.781 675 A CB -0.006 18.979 19.000 -0.024 0.000 1.020 675 A HN 1.078 nan 8.150 nan 0.000 0.494 676 D N 0.149 120.520 120.400 -0.048 0.000 2.455 676 D HA 0.292 4.792 4.640 -0.234 0.000 0.241 676 D C 0.737 177.016 176.300 -0.036 0.000 1.138 676 D CA 0.685 54.658 54.000 -0.044 0.000 0.877 676 D CB 0.297 41.076 40.800 -0.036 0.000 1.187 676 D HN 0.499 nan 8.370 nan 0.000 0.451 677 R N 0.757 121.227 120.500 -0.049 0.000 3.785 677 R HA -0.143 4.057 4.340 -0.234 0.000 0.476 677 R C -0.029 176.249 176.300 -0.037 0.000 0.905 677 R CA 0.938 57.011 56.100 -0.045 0.000 1.412 677 R CB -3.349 26.939 30.300 -0.021 0.000 2.077 677 R HN 0.548 nan 8.270 nan 0.000 0.504 678 T N 3.417 117.954 114.554 -0.028 0.000 2.905 678 T HA 0.065 4.274 4.350 -0.234 0.000 0.299 678 T C 0.543 175.224 174.700 -0.033 0.000 1.024 678 T CA 0.140 62.238 62.100 -0.003 0.000 1.151 678 T CB 0.706 69.584 68.868 0.017 0.000 0.987 678 T HN -0.045 nan 8.240 nan 0.000 0.535 679 E N 2.290 122.483 120.200 -0.012 0.000 2.223 679 E HA 0.298 4.508 4.350 -0.234 0.000 0.282 679 E C -0.299 176.253 176.600 -0.080 0.000 1.046 679 E CA -0.226 56.125 56.400 -0.082 0.000 0.857 679 E CB 0.525 30.199 29.700 -0.043 0.000 1.055 679 E HN 0.612 nan 8.360 nan 0.000 0.409 680 c N 2.651 121.119 118.600 -0.221 0.000 2.822 680 c HA 0.638 5.067 4.570 -0.234 0.000 0.341 680 c C -0.411 173.390 174.090 -0.481 0.000 1.301 680 c CA -0.747 55.493 56.329 -0.149 0.000 1.706 680 c CB 0.669 43.113 42.510 -0.109 0.000 2.178 680 c HN 0.610 nan 8.230 nan 0.000 0.481 681 F N 1.022 120.960 119.950 -0.021 0.000 2.529 681 F HA 0.606 4.990 4.527 -0.239 0.000 0.320 681 F C -0.060 175.571 175.800 -0.280 0.000 1.118 681 F CA -0.516 57.390 58.000 -0.156 0.000 0.915 681 F CB 1.135 39.968 39.000 -0.279 0.000 1.161 681 F HN 0.400 nan 8.300 nan 0.000 0.445 682 I N 3.452 123.955 120.570 -0.112 0.000 2.392 682 I HA 0.620 4.650 4.170 -0.234 0.000 0.295 682 I C -0.640 175.364 176.117 -0.187 0.000 0.985 682 I CA -0.071 61.155 61.300 -0.123 0.000 1.221 682 I CB 1.252 39.242 38.000 -0.015 0.000 1.366 682 I HN 0.754 nan 8.210 nan 0.000 0.467 683 T N 2.780 117.175 114.554 -0.265 0.000 2.907 683 T HA 0.955 5.165 4.350 -0.234 0.000 0.292 683 T C -0.318 174.221 174.700 -0.268 0.000 1.043 683 T CA -0.545 61.321 62.100 -0.391 0.000 1.003 683 T CB 1.964 70.359 68.868 -0.788 0.000 1.084 683 T HN 1.058 nan 8.240 nan 0.000 0.483 684 G N -0.278 108.313 108.800 -0.348 0.000 2.313 684 G HA2 0.328 4.148 3.960 -0.234 0.000 0.296 684 G HA3 0.328 4.148 3.960 -0.234 0.000 0.296 684 G C -0.615 174.069 174.900 -0.360 0.000 1.356 684 G CA -0.697 44.216 45.100 -0.312 0.000 0.833 684 G HN 0.645 nan 8.290 nan 0.000 0.552 685 W N 0.152 121.452 121.300 -0.001 0.000 2.574 685 W HA 0.396 4.875 4.660 -0.301 0.000 0.282 685 W C 1.485 178.053 176.519 0.081 0.000 1.197 685 W CA 1.762 59.079 57.345 -0.046 0.000 1.376 685 W CB -0.040 29.261 29.460 -0.264 0.000 1.091 685 W HN 1.676 nan 8.180 nan 0.000 0.569 686 G N 1.321 110.389 108.800 0.446 0.000 2.756 686 G HA2 -0.271 3.549 3.960 -0.234 0.000 0.678 686 G HA3 -0.271 3.549 3.960 -0.234 0.000 0.678 686 G C 0.221 175.339 174.900 0.364 0.000 1.349 686 G CA 0.032 45.358 45.100 0.377 0.000 0.847 686 G HN 0.340 nan 8.290 nan 0.000 0.548 687 E N -1.603 118.759 120.200 0.270 0.000 2.601 687 E HA 0.233 4.442 4.350 -0.234 0.000 0.219 687 E C 0.802 177.482 176.600 0.133 0.000 0.964 687 E CA 0.324 56.855 56.400 0.218 0.000 1.050 687 E CB 0.319 30.148 29.700 0.215 0.000 1.068 687 E HN 0.582 nan 8.360 nan 0.000 0.496 688 T N 1.356 115.974 114.554 0.107 0.000 2.903 688 T HA 0.093 4.302 4.350 -0.234 0.000 0.314 688 T C -0.060 174.682 174.700 0.070 0.000 1.078 688 T CA -0.101 62.040 62.100 0.069 0.000 1.114 688 T CB 1.005 69.905 68.868 0.054 0.000 0.987 688 T HN -0.008 nan 8.240 nan 0.000 0.548 689 Q N 0.275 120.107 119.800 0.053 0.000 2.282 689 Q HA 0.520 4.720 4.340 -0.234 0.000 0.260 689 Q C 0.860 176.886 176.000 0.043 0.000 0.964 689 Q CA 0.594 56.425 55.803 0.047 0.000 0.880 689 Q CB 1.204 29.965 28.738 0.039 0.000 1.286 689 Q HN 0.984 nan 8.270 nan 0.000 0.445 690 G N 2.306 111.130 108.800 0.041 0.000 2.283 690 G HA2 -0.283 3.536 3.960 -0.234 0.000 0.280 690 G HA3 -0.283 3.536 3.960 -0.234 0.000 0.280 690 G C 0.107 175.041 174.900 0.057 0.000 1.029 690 G CA 0.824 45.949 45.100 0.042 0.000 0.840 690 G HN 0.754 nan 8.290 nan 0.000 0.505 691 T N -2.478 112.114 114.554 0.064 0.000 2.936 691 T HA 0.634 4.843 4.350 -0.234 0.000 0.282 691 T C 0.360 175.131 174.700 0.117 0.000 1.003 691 T CA -0.695 61.465 62.100 0.099 0.000 1.005 691 T CB 1.831 70.758 68.868 0.098 0.000 1.097 691 T HN 1.129 nan 8.240 nan 0.000 0.532 692 F N 1.664 121.636 119.950 0.037 0.000 2.635 692 F HA 0.347 4.740 4.527 -0.224 0.000 0.379 692 F C 1.481 177.309 175.800 0.048 0.000 1.094 692 F CA 0.815 58.839 58.000 0.039 0.000 1.300 692 F CB -0.670 38.352 39.000 0.037 0.000 1.035 692 F HN 1.140 nan 8.300 nan 0.000 0.581 693 G N 3.931 112.189 108.800 -0.904 0.000 2.203 693 G HA2 -0.142 3.678 3.960 -0.234 0.000 0.263 693 G HA3 -0.142 3.678 3.960 -0.234 0.000 0.263 693 G C 0.371 175.103 174.900 -0.280 0.000 1.012 693 G CA 0.196 44.850 45.100 -0.743 0.000 0.749 693 G HN 1.632 nan 8.290 nan 0.000 0.512 694 A N -0.605 122.129 122.820 -0.143 0.000 2.584 694 A HA 0.553 4.733 4.320 -0.234 0.000 0.239 694 A C 2.174 179.748 177.584 -0.017 0.000 1.043 694 A CA 1.937 53.954 52.037 -0.034 0.000 0.756 694 A CB -0.279 18.719 19.000 -0.003 0.000 0.963 694 A HN 2.437 nan 8.150 nan 0.000 0.511 695 G N 0.871 109.694 108.800 0.038 0.000 2.220 695 G HA2 -0.189 3.631 3.960 -0.234 0.000 0.269 695 G HA3 -0.189 3.631 3.960 -0.234 0.000 0.269 695 G C 0.032 174.986 174.900 0.090 0.000 0.977 695 G CA 0.600 45.725 45.100 0.041 0.000 0.634 695 G HN 0.859 nan 8.290 nan 0.000 0.539 696 L N 0.032 121.276 121.223 0.034 0.000 2.334 696 L HA 0.690 4.890 4.340 -0.234 0.000 0.273 696 L C 0.594 177.299 176.870 -0.276 0.000 1.013 696 L CA -1.384 53.375 54.840 -0.135 0.000 0.816 696 L CB 1.196 43.133 42.059 -0.204 0.000 1.278 696 L HN 0.138 nan 8.230 nan 0.000 0.431 697 L N 3.001 123.823 121.223 -0.668 0.000 2.513 697 L HA 0.118 4.317 4.340 -0.234 0.000 0.272 697 L C 0.043 176.667 176.870 -0.409 0.000 1.187 697 L CA 0.865 55.149 54.840 -0.926 0.000 0.895 697 L CB -0.254 41.369 42.059 -0.727 0.000 1.147 697 L HN 0.573 nan 8.230 nan 0.000 0.483 698 K N 4.425 124.607 120.400 -0.363 0.000 2.350 698 K HA 0.614 4.794 4.320 -0.234 0.000 0.241 698 K C -1.145 175.404 176.600 -0.085 0.000 0.994 698 K CA -0.819 55.398 56.287 -0.116 0.000 0.839 698 K CB 2.162 34.621 32.500 -0.069 0.000 1.244 698 K HN 0.717 nan 8.250 nan 0.000 0.443 699 E N -0.004 120.235 120.200 0.065 0.000 2.393 699 E HA 0.758 4.968 4.350 -0.234 0.000 0.273 699 E C -1.678 175.031 176.600 0.181 0.000 0.918 699 E CA -1.331 55.109 56.400 0.066 0.000 0.773 699 E CB 2.155 31.982 29.700 0.211 0.000 1.275 699 E HN 0.527 nan 8.360 nan 0.000 0.451 700 A N 1.843 124.763 122.820 0.167 0.000 2.455 700 A HA 0.369 4.549 4.320 -0.234 0.000 0.300 700 A C -1.120 176.492 177.584 0.047 0.000 1.040 700 A CA -0.724 51.400 52.037 0.145 0.000 0.697 700 A CB 1.991 21.051 19.000 0.100 0.000 1.265 700 A HN 0.633 nan 8.150 nan 0.000 0.407 701 Q N 1.383 121.158 119.800 -0.042 0.000 2.267 701 Q HA 0.677 4.877 4.340 -0.234 0.000 0.255 701 Q C -1.523 174.308 176.000 -0.281 0.000 0.923 701 Q CA -0.193 55.338 55.803 -0.454 0.000 0.925 701 Q CB 0.635 29.152 28.738 -0.369 0.000 1.195 701 Q HN 0.688 nan 8.270 nan 0.000 0.417 702 L N 6.138 127.134 121.223 -0.378 0.000 2.431 702 L HA 0.625 4.825 4.340 -0.234 0.000 0.266 702 L C -2.401 174.268 176.870 -0.334 0.000 0.978 702 L CA -2.277 52.362 54.840 -0.335 0.000 0.822 702 L CB 2.321 44.226 42.059 -0.256 0.000 1.310 702 L HN 0.623 nan 8.230 nan 0.000 0.409 703 P HA 0.195 nan 4.420 nan 0.000 0.286 703 P C -0.573 176.604 177.300 -0.205 0.000 1.261 703 P CA -0.390 62.563 63.100 -0.245 0.000 0.821 703 P CB 2.119 33.676 31.700 -0.239 0.000 1.013 704 V N 4.120 123.949 119.914 -0.141 0.000 2.686 704 V HA 0.098 4.078 4.120 -0.234 0.000 0.295 704 V C 0.730 176.762 176.094 -0.103 0.000 1.055 704 V CA 0.002 62.234 62.300 -0.113 0.000 1.050 704 V CB 0.428 32.203 31.823 -0.079 0.000 0.984 704 V HN 0.379 nan 8.190 nan 0.000 0.482 705 I N 4.105 124.619 120.570 -0.094 0.000 2.359 705 I HA 0.296 4.326 4.170 -0.234 0.000 0.284 705 I C 0.460 176.539 176.117 -0.063 0.000 1.018 705 I CA -0.438 60.801 61.300 -0.101 0.000 1.173 705 I CB 1.052 38.960 38.000 -0.153 0.000 1.326 705 I HN 0.755 nan 8.210 nan 0.000 0.462 706 E N 5.326 125.495 120.200 -0.052 0.000 2.653 706 E HA -0.112 4.097 4.350 -0.234 0.000 0.264 706 E C 1.012 177.602 176.600 -0.017 0.000 0.949 706 E CA 0.350 56.729 56.400 -0.035 0.000 0.953 706 E CB 0.653 30.336 29.700 -0.029 0.000 0.925 706 E HN 0.543 nan 8.360 nan 0.000 0.475 707 N N 3.289 121.984 118.700 -0.008 0.000 2.094 707 N HA -0.227 4.373 4.740 -0.234 0.000 0.191 707 N C 1.241 176.768 175.510 0.029 0.000 1.023 707 N CA 1.410 54.468 53.050 0.012 0.000 0.857 707 N CB -0.003 38.491 38.487 0.011 0.000 1.013 707 N HN 0.421 nan 8.380 nan 0.000 0.426 708 K N 0.558 120.972 120.400 0.024 0.000 2.147 708 K HA -0.076 4.104 4.320 -0.234 0.000 0.205 708 K C 1.973 178.614 176.600 0.069 0.000 1.049 708 K CA 0.771 57.082 56.287 0.041 0.000 0.936 708 K CB 0.049 32.565 32.500 0.028 0.000 0.722 708 K HN 0.039 nan 8.250 nan 0.000 0.446 709 V N 0.391 120.341 119.914 0.059 0.000 2.488 709 V HA -0.234 3.746 4.120 -0.234 0.000 0.246 709 V C 2.317 178.503 176.094 0.154 0.000 1.046 709 V CA 1.261 63.620 62.300 0.099 0.000 1.053 709 V CB -0.044 31.802 31.823 0.038 0.000 0.679 709 V HN 0.504 nan 8.190 nan 0.000 0.458 710 c N 0.511 119.148 118.600 0.063 0.000 2.440 710 c HA -0.105 4.325 4.570 -0.234 0.000 0.278 710 c C 2.427 176.619 174.090 0.170 0.000 1.295 710 c CA 1.396 57.761 56.329 0.060 0.000 1.738 710 c CB -1.606 40.909 42.510 0.008 0.000 1.987 710 c HN 0.649 nan 8.230 nan 0.000 0.492 711 N N -0.406 118.371 118.700 0.129 0.000 2.550 711 N HA 0.018 4.618 4.740 -0.234 0.000 0.186 711 N C 0.438 176.029 175.510 0.136 0.000 1.110 711 N CA -0.087 53.033 53.050 0.115 0.000 0.912 711 N CB 0.028 38.562 38.487 0.078 0.000 0.968 711 N HN 0.554 nan 8.380 nan 0.000 0.448 712 R N -0.022 120.592 120.500 0.191 0.000 2.811 712 R HA -0.115 4.085 4.340 -0.234 0.000 0.265 712 R C 0.869 177.212 176.300 0.070 0.000 1.026 712 R CA -0.111 56.076 56.100 0.145 0.000 1.142 712 R CB 0.259 30.658 30.300 0.164 0.000 1.027 712 R HN 0.212 nan 8.270 nan 0.000 0.465 713 Y N 1.714 121.983 120.300 -0.051 0.000 2.151 713 Y HA -0.318 4.093 4.550 -0.232 0.000 0.284 713 Y C 2.042 177.846 175.900 -0.160 0.000 1.166 713 Y CA 2.351 60.404 58.100 -0.078 0.000 1.163 713 Y CB -0.082 38.333 38.460 -0.075 0.000 0.974 713 Y HN 0.716 nan 8.280 nan 0.000 0.511 714 E N -1.296 118.678 120.200 -0.376 0.000 2.409 714 E HA -0.097 4.113 4.350 -0.234 0.000 0.198 714 E C 0.503 176.574 176.600 -0.883 0.000 1.024 714 E CA 0.682 56.656 56.400 -0.710 0.000 0.861 714 E CB -0.147 29.054 29.700 -0.832 0.000 0.788 714 E HN 0.535 nan 8.360 nan 0.000 0.521 715 F N -1.172 118.720 119.950 -0.097 0.000 2.056 715 F HA 0.162 4.549 4.527 -0.233 0.000 0.210 715 F C 1.354 177.109 175.800 -0.075 0.000 1.238 715 F CA -0.912 57.047 58.000 -0.068 0.000 1.288 715 F CB 0.011 38.998 39.000 -0.022 0.000 1.811 715 F HN -0.180 nan 8.300 nan 0.000 0.251 716 L N 1.276 122.620 121.223 0.202 0.000 2.599 716 L HA 0.074 4.273 4.340 -0.234 0.000 0.230 716 L C -0.010 176.887 176.870 0.044 0.000 1.141 716 L CA 0.608 55.501 54.840 0.088 0.000 0.877 716 L CB -1.976 40.132 42.059 0.081 0.000 1.009 716 L HN 0.575 nan 8.230 nan 0.000 0.447 717 N N 1.427 120.145 118.700 0.029 0.000 2.686 717 N HA -0.232 4.368 4.740 -0.234 0.000 0.261 717 N C 1.183 176.729 175.510 0.061 0.000 1.001 717 N CA 1.047 54.112 53.050 0.024 0.000 0.764 717 N CB -0.857 37.589 38.487 -0.068 0.000 0.898 717 N HN 0.605 nan 8.380 nan 0.000 0.544 718 G N -0.294 108.548 108.800 0.070 0.000 2.189 718 G HA2 -0.398 3.422 3.960 -0.234 0.000 0.267 718 G HA3 -0.398 3.422 3.960 -0.234 0.000 0.267 718 G C 1.244 176.172 174.900 0.047 0.000 0.975 718 G CA 0.636 45.772 45.100 0.059 0.000 0.644 718 G HN 0.517 nan 8.290 nan 0.000 0.537 719 R N 0.124 120.650 120.500 0.043 0.000 2.115 719 R HA 0.061 4.261 4.340 -0.234 0.000 0.230 719 R C 1.847 178.168 176.300 0.035 0.000 1.111 719 R CA 1.289 57.410 56.100 0.034 0.000 0.976 719 R CB -1.055 29.261 30.300 0.027 0.000 0.870 719 R HN 1.092 nan 8.270 nan 0.000 0.445 720 V N 1.463 121.402 119.914 0.041 0.000 2.455 720 V HA 0.177 4.157 4.120 -0.234 0.000 0.273 720 V C 0.162 176.280 176.094 0.040 0.000 1.045 720 V CA -0.760 61.566 62.300 0.042 0.000 0.976 720 V CB 1.243 33.094 31.823 0.047 0.000 0.993 720 V HN -0.004 nan 8.190 nan 0.000 0.475 721 Q N 3.881 123.706 119.800 0.042 0.000 2.222 721 Q HA 0.343 4.543 4.340 -0.234 0.000 0.211 721 Q C 1.661 177.684 176.000 0.038 0.000 1.013 721 Q CA 0.298 56.124 55.803 0.039 0.000 0.993 721 Q CB 1.096 29.861 28.738 0.044 0.000 1.151 721 Q HN 1.038 nan 8.270 nan 0.000 0.544 722 S N -1.075 114.639 115.700 0.023 0.000 2.423 722 S HA -0.120 4.210 4.470 -0.234 0.000 0.231 722 S C 1.439 176.051 174.600 0.020 0.000 1.014 722 S CA 1.440 59.645 58.200 0.008 0.000 0.965 722 S CB -0.592 62.598 63.200 -0.017 0.000 0.785 722 S HN 0.708 nan 8.310 nan 0.000 0.495 723 T N -0.758 113.826 114.554 0.050 0.000 3.215 723 T HA 0.300 4.509 4.350 -0.234 0.000 0.254 723 T C 0.120 174.947 174.700 0.211 0.000 1.149 723 T CA -0.146 62.034 62.100 0.134 0.000 1.042 723 T CB -0.385 68.617 68.868 0.223 0.000 0.966 723 T HN 0.587 nan 8.240 nan 0.000 0.534 724 E N 0.616 120.892 120.200 0.127 0.000 2.410 724 E HA 0.771 4.981 4.350 -0.234 0.000 0.269 724 E C -0.930 175.731 176.600 0.102 0.000 0.937 724 E CA -1.188 55.287 56.400 0.125 0.000 0.793 724 E CB 2.347 32.102 29.700 0.091 0.000 1.314 724 E HN 0.267 nan 8.360 nan 0.000 0.447 725 L N -1.401 119.897 121.223 0.126 0.000 2.415 725 L HA 0.793 4.992 4.340 -0.234 0.000 0.256 725 L C -1.542 175.419 176.870 0.151 0.000 1.010 725 L CA -0.795 54.105 54.840 0.102 0.000 0.826 725 L CB 1.889 43.993 42.059 0.076 0.000 1.405 725 L HN 0.706 nan 8.230 nan 0.000 0.410 726 c N 1.982 120.639 118.600 0.095 0.000 2.411 726 c HA 0.978 5.408 4.570 -0.234 0.000 0.330 726 c C 0.381 174.508 174.090 0.061 0.000 1.224 726 c CA -0.176 56.220 56.329 0.111 0.000 1.770 726 c CB 0.848 43.374 42.510 0.027 0.000 2.297 726 c HN 0.971 nan 8.230 nan 0.000 0.507 727 A N 1.840 124.726 122.820 0.110 0.000 2.520 727 A HA 0.988 5.168 4.320 -0.234 0.000 0.298 727 A C -0.401 177.180 177.584 -0.005 0.000 1.051 727 A CA 0.342 52.354 52.037 -0.041 0.000 0.690 727 A CB 1.300 20.150 19.000 -0.250 0.000 1.281 727 A HN 2.381 nan 8.150 nan 0.000 0.402 728 G N 1.154 109.864 108.800 -0.151 0.000 2.528 728 G HA2 0.307 4.127 3.960 -0.234 0.000 0.681 728 G HA3 0.307 4.127 3.960 -0.234 0.000 0.681 728 G C -0.863 173.888 174.900 -0.249 0.000 1.340 728 G CA -1.006 43.989 45.100 -0.176 0.000 0.855 728 G HN 1.132 nan 8.290 nan 0.000 0.649 729 H N 0.861 119.895 119.070 -0.058 0.000 2.948 729 H HA 0.125 4.540 4.556 -0.235 0.000 0.351 729 H C 1.533 176.793 175.328 -0.114 0.000 1.079 729 H CA 0.749 56.753 56.048 -0.073 0.000 1.407 729 H CB 1.063 30.801 29.762 -0.040 0.000 1.373 729 H HN 0.377 nan 8.280 nan 0.000 0.605 730 L N 0.839 122.040 121.223 -0.036 0.000 2.509 730 L HA 0.187 4.386 4.340 -0.234 0.000 0.222 730 L C 0.862 177.772 176.870 0.067 0.000 1.123 730 L CA 0.364 55.100 54.840 -0.174 0.000 0.856 730 L CB 0.201 42.081 42.059 -0.298 0.000 0.985 730 L HN 0.515 nan 8.230 nan 0.000 0.456 731 A N -1.407 121.470 122.820 0.096 0.000 2.547 731 A HA 0.584 4.764 4.320 -0.234 0.000 0.297 731 A C 0.570 178.178 177.584 0.040 0.000 1.056 731 A CA 0.214 52.303 52.037 0.087 0.000 0.688 731 A CB 1.317 20.366 19.000 0.082 0.000 1.282 731 A HN 0.189 nan 8.150 nan 0.000 0.400 732 G N 0.586 109.396 108.800 0.016 0.000 2.153 732 G HA2 0.115 3.935 3.960 -0.234 0.000 0.252 732 G HA3 0.115 3.935 3.960 -0.234 0.000 0.252 732 G C 0.942 175.822 174.900 -0.033 0.000 0.994 732 G CA 0.760 45.837 45.100 -0.038 0.000 0.698 732 G HN 2.032 nan 8.290 nan 0.000 0.521 733 G N -0.997 107.831 108.800 0.046 0.000 2.616 733 G HA2 0.577 4.397 3.960 -0.234 0.000 0.268 733 G HA3 0.577 4.397 3.960 -0.234 0.000 0.268 733 G C 0.330 175.265 174.900 0.057 0.000 1.213 733 G CA 0.507 45.664 45.100 0.095 0.000 0.926 733 G HN 0.556 nan 8.290 nan 0.000 0.523 734 T N 0.088 114.684 114.554 0.069 0.000 2.904 734 T HA 0.192 4.402 4.350 -0.234 0.000 0.290 734 T C 0.114 174.827 174.700 0.022 0.000 1.018 734 T CA -0.117 62.008 62.100 0.041 0.000 1.075 734 T CB 1.473 70.371 68.868 0.049 0.000 0.986 734 T HN 0.473 nan 8.240 nan 0.000 0.523 735 D N 2.090 122.493 120.400 0.005 0.000 3.139 735 D HA 0.244 4.743 4.640 -0.234 0.000 0.268 735 D C -0.258 176.019 176.300 -0.039 0.000 1.322 735 D CA -0.217 53.776 54.000 -0.013 0.000 0.940 735 D CB -0.334 40.459 40.800 -0.012 0.000 1.050 735 D HN 0.610 nan 8.370 nan 0.000 0.503 736 S N -1.323 114.347 115.700 -0.051 0.000 2.615 736 S HA 0.387 4.717 4.470 -0.234 0.000 0.269 736 S C -0.679 173.828 174.600 -0.155 0.000 1.161 736 S CA -0.837 57.297 58.200 -0.111 0.000 0.817 736 S CB 0.988 64.137 63.200 -0.085 0.000 1.131 736 S HN 0.146 nan 8.310 nan 0.000 0.467 737 c N 2.131 120.528 118.600 -0.340 0.000 2.415 737 c HA 0.563 4.993 4.570 -0.234 0.000 0.369 737 c C 0.696 174.685 174.090 -0.169 0.000 1.279 737 c CA -0.429 55.587 56.329 -0.523 0.000 1.886 737 c CB -0.603 40.969 42.510 -1.563 0.000 2.468 737 c HN 0.801 nan 8.230 nan 0.000 0.553 738 Q N 1.574 121.488 119.800 0.190 0.000 2.199 738 Q HA 0.565 4.764 4.340 -0.234 0.000 0.232 738 Q C 0.991 177.292 176.000 0.503 0.000 0.969 738 Q CA 0.286 56.264 55.803 0.292 0.000 0.925 738 Q CB 1.139 30.011 28.738 0.224 0.000 1.198 738 Q HN 1.065 nan 8.270 nan 0.000 0.494 739 G N 1.336 110.330 108.800 0.324 0.000 2.582 739 G HA2 -0.248 3.572 3.960 -0.234 0.000 0.288 739 G HA3 -0.248 3.572 3.960 -0.234 0.000 0.288 739 G C -0.856 174.282 174.900 0.397 0.000 1.247 739 G CA 0.020 45.273 45.100 0.256 0.000 0.972 739 G HN 0.677 nan 8.290 nan 0.000 0.557 740 D N -0.280 120.217 120.400 0.163 0.000 2.527 740 D HA 0.533 5.033 4.640 -0.234 0.000 0.233 740 D C 0.163 176.082 176.300 -0.634 0.000 1.063 740 D CA 0.175 54.168 54.000 -0.011 0.000 0.880 740 D CB 1.739 42.639 40.800 0.167 0.000 1.457 740 D HN 0.542 nan 8.370 nan 0.000 0.475 741 S N -0.206 114.703 115.700 -1.319 0.000 2.563 741 S HA 0.279 4.609 4.470 -0.234 0.000 0.294 741 S C 1.373 175.672 174.600 -0.502 0.000 1.279 741 S CA 1.246 58.727 58.200 -1.197 0.000 1.069 741 S CB -0.049 62.718 63.200 -0.723 0.000 0.828 741 S HN 0.734 nan 8.310 nan 0.000 0.497 742 G N 3.236 111.821 108.800 -0.359 0.000 2.184 742 G HA2 -0.201 3.618 3.960 -0.234 0.000 0.264 742 G HA3 -0.201 3.618 3.960 -0.234 0.000 0.264 742 G C 0.615 175.463 174.900 -0.087 0.000 0.975 742 G CA 0.290 45.292 45.100 -0.164 0.000 0.642 742 G HN 1.309 nan 8.290 nan 0.000 0.536 743 G N 0.567 109.306 108.800 -0.101 0.000 2.634 743 G HA2 0.560 4.380 3.960 -0.234 0.000 0.255 743 G HA3 0.560 4.380 3.960 -0.234 0.000 0.255 743 G C -1.725 173.190 174.900 0.025 0.000 1.205 743 G CA -0.210 44.885 45.100 -0.009 0.000 0.884 743 G HN 0.333 nan 8.290 nan 0.000 0.549 744 P HA 0.244 nan 4.420 nan 0.000 0.278 744 P C -0.916 176.372 177.300 -0.019 0.000 1.238 744 P CA -0.415 62.708 63.100 0.039 0.000 0.794 744 P CB 1.756 33.534 31.700 0.129 0.000 0.955 745 L N 4.553 125.751 121.223 -0.042 0.000 2.401 745 L HA 0.335 4.535 4.340 -0.234 0.000 0.263 745 L C -0.664 176.168 176.870 -0.063 0.000 1.004 745 L CA -0.832 53.924 54.840 -0.140 0.000 0.881 745 L CB 1.007 42.863 42.059 -0.339 0.000 1.219 745 L HN 0.189 nan 8.230 nan 0.000 0.441 746 V N 1.080 121.002 119.914 0.014 0.000 2.630 746 V HA 0.806 4.786 4.120 -0.234 0.000 0.305 746 V C -0.371 175.901 176.094 0.297 0.000 1.046 746 V CA -0.579 61.800 62.300 0.131 0.000 0.934 746 V CB 1.438 33.387 31.823 0.210 0.000 1.003 746 V HN 0.781 nan 8.190 nan 0.000 0.451 747 c N 4.108 122.887 118.600 0.298 0.000 2.431 747 c HA 0.544 4.974 4.570 -0.234 0.000 0.321 747 c C -0.284 173.956 174.090 0.249 0.000 1.202 747 c CA -0.744 55.770 56.329 0.309 0.000 1.398 747 c CB 0.739 43.332 42.510 0.138 0.000 2.047 747 c HN 0.949 nan 8.230 nan 0.000 0.465 748 F N 3.015 123.018 119.950 0.088 0.000 2.538 748 F HA 0.320 4.705 4.527 -0.236 0.000 0.371 748 F C 0.614 176.325 175.800 -0.147 0.000 1.087 748 F CA 0.921 58.728 58.000 -0.321 0.000 1.250 748 F CB 0.338 39.087 39.000 -0.417 0.000 1.110 748 F HN 0.695 nan 8.300 nan 0.000 0.570 749 E N 5.679 125.347 120.200 -0.887 0.000 2.274 749 E HA 0.264 4.474 4.350 -0.234 0.000 0.269 749 E C -0.071 176.099 176.600 -0.718 0.000 0.891 749 E CA -0.635 55.429 56.400 -0.560 0.000 0.784 749 E CB 1.119 30.614 29.700 -0.342 0.000 1.225 749 E HN 0.695 nan 8.360 nan 0.000 0.412 750 K N 1.762 121.886 120.400 -0.459 0.000 10.650 750 K HA -0.253 3.927 4.320 -0.234 0.000 0.497 750 K C 0.428 176.815 176.600 -0.355 0.000 0.451 750 K CA 2.549 58.656 56.287 -0.299 0.000 1.788 750 K CB -1.148 31.207 32.500 -0.243 0.000 0.796 750 K HN 0.785 nan 8.250 nan 0.000 1.210 751 D N 0.465 120.599 120.400 -0.443 0.000 2.562 751 D HA 0.154 4.653 4.640 -0.234 0.000 0.246 751 D C -0.390 175.736 176.300 -0.290 0.000 1.347 751 D CA -0.056 53.816 54.000 -0.213 0.000 0.800 751 D CB 0.253 41.038 40.800 -0.026 0.000 1.111 751 D HN 0.538 nan 8.370 nan 0.000 0.508 752 K N -0.649 119.333 120.400 -0.697 0.000 2.556 752 K HA 0.351 4.531 4.320 -0.234 0.000 0.274 752 K C -1.556 174.756 176.600 -0.480 0.000 0.966 752 K CA -0.813 55.268 56.287 -0.343 0.000 0.865 752 K CB 0.953 33.363 32.500 -0.150 0.000 1.444 752 K HN -0.207 nan 8.250 nan 0.000 0.433 753 Y N 1.045 121.337 120.300 -0.014 0.000 2.304 753 Y HA 0.398 4.811 4.550 -0.228 0.000 0.328 753 Y C 0.297 176.058 175.900 -0.232 0.000 1.123 753 Y CA -0.403 57.692 58.100 -0.008 0.000 1.218 753 Y CB 1.100 39.678 38.460 0.197 0.000 1.207 753 Y HN 0.293 nan 8.280 nan 0.000 0.495 754 I N 4.390 124.930 120.570 -0.050 0.000 2.441 754 I HA 0.169 4.199 4.170 -0.234 0.000 0.295 754 I C -0.857 175.202 176.117 -0.098 0.000 0.994 754 I CA -1.163 60.057 61.300 -0.133 0.000 1.144 754 I CB 1.775 39.687 38.000 -0.147 0.000 1.314 754 I HN 0.362 nan 8.210 nan 0.000 0.445 755 L N 6.855 127.984 121.223 -0.157 0.000 2.515 755 L HA 0.099 4.299 4.340 -0.234 0.000 0.281 755 L C 0.971 177.825 176.870 -0.026 0.000 1.131 755 L CA 0.718 55.491 54.840 -0.111 0.000 0.905 755 L CB 0.056 42.040 42.059 -0.125 0.000 1.246 755 L HN 0.578 nan 8.230 nan 0.000 0.463 756 Q N 3.755 123.556 119.800 0.001 0.000 2.373 756 Q HA 0.377 4.576 4.340 -0.234 0.000 0.210 756 Q C 0.582 176.614 176.000 0.052 0.000 0.913 756 Q CA 0.694 56.523 55.803 0.043 0.000 0.911 756 Q CB 0.954 29.724 28.738 0.053 0.000 1.040 756 Q HN 0.776 nan 8.270 nan 0.000 0.521 757 G N -0.255 108.558 108.800 0.021 0.000 2.660 757 G HA2 0.533 4.353 3.960 -0.234 0.000 0.294 757 G HA3 0.533 4.353 3.960 -0.234 0.000 0.294 757 G C -1.421 173.540 174.900 0.102 0.000 1.369 757 G CA -0.356 44.790 45.100 0.076 0.000 0.912 757 G HN -0.073 nan 8.290 nan 0.000 0.479 758 V N 0.545 120.549 119.914 0.151 0.000 2.513 758 V HA 0.486 4.466 4.120 -0.234 0.000 0.299 758 V C 0.348 176.545 176.094 0.171 0.000 1.035 758 V CA -0.637 61.728 62.300 0.109 0.000 0.889 758 V CB 1.857 33.703 31.823 0.037 0.000 0.988 758 V HN 0.809 nan 8.190 nan 0.000 0.440 759 T N 3.136 117.766 114.554 0.127 0.000 2.851 759 T HA 0.295 4.505 4.350 -0.234 0.000 0.298 759 T C 0.160 174.715 174.700 -0.242 0.000 0.977 759 T CA 0.064 62.163 62.100 -0.002 0.000 1.126 759 T CB 0.870 69.702 68.868 -0.060 0.000 0.916 759 T HN 0.646 nan 8.240 nan 0.000 0.529 760 S N 2.405 117.929 115.700 -0.293 0.000 2.571 760 S HA 0.216 4.546 4.470 -0.234 0.000 0.238 760 S C 0.437 174.939 174.600 -0.163 0.000 1.153 760 S CA -0.796 57.260 58.200 -0.241 0.000 1.141 760 S CB 0.094 63.216 63.200 -0.130 0.000 1.133 760 S HN 0.729 nan 8.310 nan 0.000 0.464 761 W N 2.913 124.105 121.300 -0.179 0.000 2.364 761 W HA 0.011 4.495 4.660 -0.293 0.000 0.281 761 W C 2.097 178.509 176.519 -0.179 0.000 1.219 761 W CA 1.051 58.283 57.345 -0.188 0.000 1.220 761 W CB -1.190 28.178 29.460 -0.154 0.000 1.127 761 W HN 0.818 nan 8.180 nan 0.000 0.556 762 G N 0.814 109.628 108.800 0.023 0.000 2.442 762 G HA2 -0.242 3.578 3.960 -0.234 0.000 0.219 762 G HA3 -0.242 3.578 3.960 -0.234 0.000 0.219 762 G C 1.606 176.501 174.900 -0.008 0.000 1.141 762 G CA 0.911 46.001 45.100 -0.016 0.000 0.763 762 G HN 0.217 nan 8.290 nan 0.000 0.554 763 L N 0.142 121.348 121.223 -0.027 0.000 2.191 763 L HA 0.204 4.404 4.340 -0.234 0.000 0.212 763 L C 1.354 178.203 176.870 -0.034 0.000 1.103 763 L CA 0.761 55.580 54.840 -0.034 0.000 0.769 763 L CB -0.652 41.369 42.059 -0.063 0.000 0.908 763 L HN 0.423 nan 8.230 nan 0.000 0.438 764 G N -1.202 107.576 108.800 -0.037 0.000 2.380 764 G HA2 0.035 3.855 3.960 -0.234 0.000 0.250 764 G HA3 0.035 3.855 3.960 -0.234 0.000 0.250 764 G C -1.001 173.868 174.900 -0.051 0.000 1.578 764 G CA -1.068 44.011 45.100 -0.035 0.000 0.974 764 G HN -0.028 nan 8.290 nan 0.000 0.680 765 c N 1.364 119.937 118.600 -0.044 0.000 2.362 765 c HA 0.911 5.341 4.570 -0.234 0.000 0.363 765 c C 1.482 175.556 174.090 -0.027 0.000 1.220 765 c CA 0.289 56.586 56.329 -0.053 0.000 2.379 765 c CB 1.025 43.448 42.510 -0.145 0.000 2.351 765 c HN 1.479 nan 8.230 nan 0.000 0.582 766 A N 2.098 124.919 122.820 0.002 0.000 2.366 766 A HA 0.642 4.821 4.320 -0.234 0.000 0.249 766 A C 0.200 177.789 177.584 0.009 0.000 1.084 766 A CA 0.193 52.243 52.037 0.023 0.000 0.794 766 A CB 0.320 19.352 19.000 0.053 0.000 1.034 766 A HN 0.844 nan 8.150 nan 0.000 0.491 767 R N 0.403 120.919 120.500 0.025 0.000 2.930 767 R HA 0.429 4.629 4.340 -0.234 0.000 0.257 767 R C -2.315 174.010 176.300 0.041 0.000 1.107 767 R CA -2.275 53.839 56.100 0.022 0.000 0.999 767 R CB 0.106 30.421 30.300 0.025 0.000 1.209 767 R HN 0.352 nan 8.270 nan 0.000 0.486 768 P HA -0.071 nan 4.420 nan 0.000 0.223 768 P C 0.115 177.456 177.300 0.068 0.000 1.144 768 P CA 1.324 64.450 63.100 0.043 0.000 0.783 768 P CB 0.062 31.777 31.700 0.027 0.000 0.771 769 N N -2.571 116.182 118.700 0.089 0.000 2.241 769 N HA 0.174 4.774 4.740 -0.234 0.000 0.238 769 N C -0.148 175.511 175.510 0.250 0.000 1.244 769 N CA -0.536 52.610 53.050 0.159 0.000 0.880 769 N CB 0.471 39.039 38.487 0.136 0.000 1.179 769 N HN -0.075 nan 8.380 nan 0.000 0.513 770 K N 1.160 121.647 120.400 0.145 0.000 2.498 770 K HA 0.441 4.621 4.320 -0.234 0.000 0.254 770 K C -3.022 173.590 176.600 0.019 0.000 0.933 770 K CA -1.789 54.577 56.287 0.131 0.000 0.806 770 K CB 3.022 35.605 32.500 0.139 0.000 1.301 770 K HN -0.085 nan 8.250 nan 0.000 0.432 771 P HA 0.161 nan 4.420 nan 0.000 0.281 771 P C -0.343 176.972 177.300 0.025 0.000 1.264 771 P CA -0.351 62.729 63.100 -0.033 0.000 0.824 771 P CB 1.083 32.717 31.700 -0.109 0.000 1.092 772 G N -0.117 108.735 108.800 0.086 0.000 2.562 772 G HA2 0.475 4.295 3.960 -0.234 0.000 0.275 772 G HA3 0.475 4.295 3.960 -0.234 0.000 0.275 772 G C -0.854 174.065 174.900 0.031 0.000 1.196 772 G CA -0.482 44.641 45.100 0.040 0.000 0.908 772 G HN 0.348 nan 8.290 nan 0.000 0.524 773 V N 0.693 120.508 119.914 -0.165 0.000 2.495 773 V HA 0.469 4.449 4.120 -0.234 0.000 0.298 773 V C -1.083 174.805 176.094 -0.344 0.000 1.031 773 V CA -0.637 61.607 62.300 -0.093 0.000 0.871 773 V CB 0.949 32.751 31.823 -0.036 0.000 0.988 773 V HN 0.618 nan 8.190 nan 0.000 0.432 774 Y N 1.985 122.301 120.300 0.028 0.000 2.598 774 Y HA 0.627 5.033 4.550 -0.240 0.000 0.340 774 Y C 0.216 176.134 175.900 0.029 0.000 1.038 774 Y CA -1.152 56.961 58.100 0.021 0.000 1.100 774 Y CB 1.694 40.164 38.460 0.017 0.000 1.281 774 Y HN 0.348 nan 8.280 nan 0.000 0.488 775 V N 2.410 122.416 119.914 0.153 0.000 2.614 775 V HA 0.184 4.164 4.120 -0.234 0.000 0.291 775 V C 0.260 176.470 176.094 0.193 0.000 1.049 775 V CA -0.662 61.711 62.300 0.123 0.000 1.038 775 V CB 0.839 32.664 31.823 0.003 0.000 0.980 775 V HN 0.614 nan 8.190 nan 0.000 0.481 776 R N 3.794 124.440 120.500 0.242 0.000 2.272 776 R HA 0.236 4.435 4.340 -0.234 0.000 0.334 776 R C 0.718 177.201 176.300 0.306 0.000 1.117 776 R CA -0.297 55.934 56.100 0.218 0.000 0.966 776 R CB 0.706 31.102 30.300 0.160 0.000 1.049 776 R HN 0.664 nan 8.270 nan 0.000 0.477 777 V N 3.039 123.093 119.914 0.234 0.000 2.392 777 V HA -0.309 3.671 4.120 -0.234 0.000 0.249 777 V C 2.311 178.557 176.094 0.253 0.000 1.059 777 V CA 2.319 64.775 62.300 0.259 0.000 1.051 777 V CB -0.508 31.401 31.823 0.143 0.000 0.658 777 V HN 0.929 nan 8.190 nan 0.000 0.455 778 S N 0.681 116.481 115.700 0.167 0.000 2.419 778 S HA -0.225 4.105 4.470 -0.234 0.000 0.235 778 S C 1.860 176.485 174.600 0.042 0.000 1.019 778 S CA 1.206 59.475 58.200 0.114 0.000 0.982 778 S CB -0.543 62.739 63.200 0.136 0.000 0.789 778 S HN 0.633 nan 8.310 nan 0.000 0.490 779 R N -0.340 120.144 120.500 -0.027 0.000 2.313 779 R HA 0.210 4.410 4.340 -0.234 0.000 0.199 779 R C -0.013 175.905 176.300 -0.637 0.000 0.958 779 R CA 0.426 56.331 56.100 -0.324 0.000 1.047 779 R CB -0.211 29.809 30.300 -0.466 0.000 0.955 779 R HN 0.550 nan 8.270 nan 0.000 0.481 780 F N -1.436 118.577 119.950 0.105 0.000 2.838 780 F HA 0.028 4.418 4.527 -0.229 0.000 0.329 780 F C 1.761 177.689 175.800 0.214 0.000 1.116 780 F CA -0.367 57.748 58.000 0.192 0.000 1.155 780 F CB 0.326 39.460 39.000 0.224 0.000 1.106 780 F HN -0.260 nan 8.300 nan 0.000 0.538 781 V N -2.084 117.952 119.914 0.203 0.000 2.407 781 V HA -0.220 3.759 4.120 -0.234 0.000 0.248 781 V C 2.366 178.484 176.094 0.040 0.000 1.055 781 V CA 2.408 64.767 62.300 0.098 0.000 1.049 781 V CB -1.758 30.087 31.823 0.037 0.000 0.662 781 V HN 0.461 nan 8.190 nan 0.000 0.455 782 T N -3.195 111.392 114.554 0.055 0.000 2.746 782 T HA -0.291 3.919 4.350 -0.234 0.000 0.267 782 T C 1.567 176.291 174.700 0.040 0.000 1.039 782 T CA 1.629 63.741 62.100 0.021 0.000 1.142 782 T CB -0.845 68.038 68.868 0.026 0.000 0.866 782 T HN 0.731 nan 8.240 nan 0.000 0.444 783 W N 2.104 123.400 121.300 -0.007 0.000 2.333 783 W HA 0.026 4.543 4.660 -0.238 0.000 0.316 783 W C 1.900 178.384 176.519 -0.059 0.000 1.215 783 W CA 0.821 58.171 57.345 0.008 0.000 1.278 783 W CB -0.709 28.816 29.460 0.109 0.000 1.154 783 W HN 0.235 nan 8.180 nan 0.000 0.486 784 I N 0.640 120.970 120.570 -0.400 0.000 2.118 784 I HA -0.367 3.663 4.170 -0.234 0.000 0.241 784 I C 2.382 178.107 176.117 -0.653 0.000 1.070 784 I CA 2.197 63.057 61.300 -0.732 0.000 1.327 784 I CB -0.783 37.049 38.000 -0.280 0.000 1.034 784 I HN 0.017 nan 8.210 nan 0.000 0.405 785 E N 0.824 120.796 120.200 -0.379 0.000 2.097 785 E HA -0.199 4.011 4.350 -0.234 0.000 0.196 785 E C 2.166 178.539 176.600 -0.378 0.000 1.000 785 E CA 1.662 57.864 56.400 -0.330 0.000 0.804 785 E CB -0.468 29.118 29.700 -0.190 0.000 0.740 785 E HN 0.541 nan 8.360 nan 0.000 0.454 786 G N -0.366 108.223 108.800 -0.351 0.000 2.418 786 G HA2 -0.230 3.590 3.960 -0.234 0.000 0.217 786 G HA3 -0.230 3.590 3.960 -0.234 0.000 0.217 786 G C 1.687 176.323 174.900 -0.440 0.000 1.158 786 G CA 0.952 45.871 45.100 -0.302 0.000 0.771 786 G HN 0.211 nan 8.290 nan 0.000 0.545 787 V N 1.243 120.725 119.914 -0.718 0.000 2.307 787 V HA -0.103 3.877 4.120 -0.234 0.000 0.245 787 V C 2.867 178.343 176.094 -1.030 0.000 1.045 787 V CA 1.360 63.105 62.300 -0.924 0.000 1.024 787 V CB -0.422 30.605 31.823 -1.327 0.000 0.651 787 V HN 0.342 nan 8.190 nan 0.000 0.449 788 L N -0.376 120.166 121.223 -1.135 0.000 2.201 788 L HA -0.125 4.075 4.340 -0.234 0.000 0.212 788 L C 2.612 179.176 176.870 -0.509 0.000 1.105 788 L CA 1.513 55.651 54.840 -1.170 0.000 0.775 788 L CB -0.708 40.717 42.059 -1.056 0.000 0.913 788 L HN 0.281 nan 8.230 nan 0.000 0.440 789 R N 0.810 121.078 120.500 -0.387 0.000 2.189 789 R HA -0.071 4.129 4.340 -0.234 0.000 0.218 789 R C 0.795 177.017 176.300 -0.129 0.000 1.074 789 R CA 1.116 57.093 56.100 -0.207 0.000 0.991 789 R CB 0.171 30.362 30.300 -0.181 0.000 0.883 789 R HN 0.377 nan 8.270 nan 0.000 0.457 790 N N -0.577 118.033 118.700 -0.150 0.000 2.200 790 N HA 0.146 4.746 4.740 -0.234 0.000 0.224 790 N C -1.296 174.223 175.510 0.016 0.000 1.179 790 N CA -0.260 52.757 53.050 -0.055 0.000 0.877 790 N CB 0.973 39.429 38.487 -0.051 0.000 1.072 790 N HN 0.116 nan 8.380 nan 0.000 0.519 791 N N 0.000 118.731 118.700 0.052 0.000 1.763 791 N HA 0.000 4.600 4.740 -0.234 0.000 0.220 791 N CA 0.000 53.184 53.050 0.224 0.000 0.885 791 N CB 0.000 38.677 38.487 0.317 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667