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 3g0e_1_A DATA FIRST_RESID 542 DATA SEQUENCE GPTYKYLQKP MYEVQWKVVE EINGNNYVYI DPTQLPYDHK WEFPRNRLSF DATA SEQUENCE GKTLGAGAFG KVVEATAYGL IKSDAAMTVA VKMLKPSAHL TEREALMSEL DATA SEQUENCE KVLSYLGNHM NIVNLLGACT IGGPTLVITE YCCYGDLLNF LRRKRDSFIC DATA SEQUENCE SKTXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XSPAIMEDDE LALDLEDLLS FSYQVAKGMA FLASKNCIHR DATA SEQUENCE DLAARNILLT HGRITKICDF GLARDIKNDS NYVVKGNARL PVKWMAPESI DATA SEQUENCE FNCVYTFESD VWSYGIFLWE LFSLGSSPYP GMPVDSKFYK MIKEGFRMLS DATA SEQUENCE PEHAPAEMYD IMKTCWDADP LKRPTFKQIV QLIEKQISES 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 542 G HA2 0.000 nan 3.960 nan 0.000 0.244 542 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 542 G C 0.000 174.871 174.900 -0.049 0.000 0.946 542 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 543 P HA 0.441 nan 4.420 nan 0.000 0.268 543 P C -0.029 177.125 177.300 -0.243 0.000 1.204 543 P CA 0.037 63.036 63.100 -0.167 0.000 0.768 543 P CB 0.895 32.480 31.700 -0.193 0.000 0.842 544 T N -1.444 112.943 114.554 -0.278 0.000 2.916 544 T HA 0.422 4.772 4.350 -0.001 0.000 0.292 544 T C -0.067 174.380 174.700 -0.421 0.000 1.064 544 T CA -0.466 61.469 62.100 -0.275 0.000 1.011 544 T CB 0.978 69.782 68.868 -0.106 0.000 1.152 544 T HN 0.217 nan 8.240 nan 0.000 0.510 545 Y N -0.342 119.904 120.300 -0.090 0.000 2.467 545 Y HA 0.428 4.978 4.550 -0.001 0.000 0.250 545 Y C 0.392 176.162 175.900 -0.217 0.000 1.155 545 Y CA -0.664 57.349 58.100 -0.144 0.000 1.249 545 Y CB 0.393 38.791 38.460 -0.102 0.000 1.146 545 Y HN 0.351 nan 8.280 nan 0.000 0.524 546 K N -0.920 119.441 120.400 -0.065 0.000 2.207 546 K HA 0.298 4.617 4.320 -0.001 0.000 0.255 546 K C -0.518 176.028 176.600 -0.090 0.000 0.941 546 K CA -0.646 55.578 56.287 -0.107 0.000 0.825 546 K CB 0.834 33.324 32.500 -0.016 0.000 1.119 546 K HN -0.126 nan 8.250 nan 0.000 0.430 547 Y N 0.689 120.990 120.300 0.003 0.000 2.395 547 Y HA 0.064 4.614 4.550 -0.001 0.000 0.293 547 Y C 0.618 176.505 175.900 -0.023 0.000 1.123 547 Y CA -0.136 57.955 58.100 -0.016 0.000 1.227 547 Y CB -0.032 38.420 38.460 -0.012 0.000 1.012 547 Y HN 0.408 nan 8.280 nan 0.000 0.552 548 L N 3.225 124.530 121.223 0.136 0.000 2.615 548 L HA -0.005 4.334 4.340 -0.001 0.000 0.271 548 L C 0.552 177.446 176.870 0.040 0.000 1.183 548 L CA -0.020 54.861 54.840 0.069 0.000 0.933 548 L CB -0.121 41.966 42.059 0.048 0.000 1.199 548 L HN 0.299 nan 8.230 nan 0.000 0.487 549 Q N 5.055 124.865 119.800 0.018 0.000 2.354 549 Q HA 0.221 4.560 4.340 -0.001 0.000 0.244 549 Q C -0.415 175.584 176.000 -0.002 0.000 0.969 549 Q CA -0.773 55.025 55.803 -0.008 0.000 0.885 549 Q CB 0.572 29.287 28.738 -0.038 0.000 1.241 549 Q HN 0.658 nan 8.270 nan 0.000 0.461 550 K N 0.964 121.364 120.400 -0.000 0.000 2.494 550 K HA 0.157 4.476 4.320 -0.001 0.000 0.273 550 K C -2.277 174.344 176.600 0.035 0.000 0.970 550 K CA -1.092 55.214 56.287 0.031 0.000 0.963 550 K CB -0.738 31.789 32.500 0.046 0.000 0.913 550 K HN 0.349 nan 8.250 nan 0.000 0.502 551 P HA -0.033 nan 4.420 nan 0.000 0.265 551 P C -0.612 176.718 177.300 0.050 0.000 1.193 551 P CA 0.286 63.457 63.100 0.119 0.000 0.765 551 P CB 0.507 32.363 31.700 0.260 0.000 0.823 552 M N 1.431 120.827 119.600 -0.342 0.000 2.664 552 M HA 0.464 4.944 4.480 -0.001 0.000 0.279 552 M C -1.026 174.489 176.300 -1.309 0.000 1.275 552 M CA -1.308 53.495 55.300 -0.829 0.000 0.829 552 M CB 1.653 34.048 32.600 -0.342 0.000 1.727 552 M HN 0.105 nan 8.290 nan 0.000 0.459 553 Y N 1.275 120.722 120.300 -1.421 0.000 2.610 553 Y HA 0.187 4.736 4.550 -0.001 0.000 0.332 553 Y C -0.644 175.004 175.900 -0.421 0.000 1.201 553 Y CA 0.803 58.428 58.100 -0.792 0.000 1.465 553 Y CB 0.666 38.898 38.460 -0.379 0.000 1.283 553 Y HN 0.677 nan 8.280 nan 0.000 0.563 554 E N 3.732 123.373 120.200 -0.932 0.000 2.312 554 E HA 0.355 4.704 4.350 -0.001 0.000 0.267 554 E C -1.201 174.870 176.600 -0.882 0.000 0.894 554 E CA -1.264 54.719 56.400 -0.694 0.000 0.773 554 E CB 2.193 31.647 29.700 -0.410 0.000 1.241 554 E HN 0.401 nan 8.360 nan 0.000 0.432 555 V N 3.133 122.725 119.914 -0.536 0.000 2.617 555 V HA -0.115 4.004 4.120 -0.001 0.000 0.304 555 V C 1.036 176.925 176.094 -0.341 0.000 1.040 555 V CA 0.502 62.558 62.300 -0.406 0.000 1.149 555 V CB 0.656 32.335 31.823 -0.239 0.000 0.914 555 V HN 0.716 nan 8.190 nan 0.000 0.487 556 Q N 2.384 122.002 119.800 -0.303 0.000 2.200 556 Q HA 0.047 4.386 4.340 -0.001 0.000 0.197 556 Q C 0.309 176.306 176.000 -0.005 0.000 0.953 556 Q CA 0.805 56.492 55.803 -0.194 0.000 0.851 556 Q CB 0.151 28.768 28.738 -0.202 0.000 0.938 556 Q HN 0.741 nan 8.270 nan 0.000 0.488 557 W N 1.932 123.095 121.300 -0.228 0.000 2.303 557 W HA 0.360 5.020 4.660 -0.001 0.000 0.334 557 W C 0.435 176.860 176.519 -0.156 0.000 1.197 557 W CA -0.709 56.519 57.345 -0.194 0.000 1.262 557 W CB 0.470 29.853 29.460 -0.128 0.000 1.153 557 W HN -0.241 nan 8.180 nan 0.000 0.596 558 K N 1.329 121.783 120.400 0.091 0.000 2.318 558 K HA 0.622 4.941 4.320 -0.001 0.000 0.249 558 K C -1.115 175.579 176.600 0.156 0.000 0.942 558 K CA -1.152 55.148 56.287 0.021 0.000 0.808 558 K CB 2.281 34.660 32.500 -0.200 0.000 1.189 558 K HN 0.144 nan 8.250 nan 0.000 0.428 559 V N 2.071 122.091 119.914 0.177 0.000 2.459 559 V HA 0.292 4.412 4.120 -0.001 0.000 0.295 559 V C -0.094 176.149 176.094 0.248 0.000 1.029 559 V CA -1.069 61.345 62.300 0.191 0.000 0.874 559 V CB 1.877 33.714 31.823 0.024 0.000 0.985 559 V HN 0.410 nan 8.190 nan 0.000 0.438 560 V N 4.007 124.070 119.914 0.249 0.000 2.461 560 V HA 0.204 4.324 4.120 -0.001 0.000 0.275 560 V C 1.179 177.312 176.094 0.065 0.000 1.047 560 V CA 0.084 62.470 62.300 0.142 0.000 0.955 560 V CB 1.328 33.240 31.823 0.150 0.000 0.988 560 V HN 1.066 nan 8.190 nan 0.000 0.471 561 E N 3.759 123.950 120.200 -0.014 0.000 2.060 561 E HA -0.011 4.338 4.350 -0.001 0.000 0.189 561 E C 0.454 177.026 176.600 -0.046 0.000 0.974 561 E CA 0.939 57.326 56.400 -0.022 0.000 0.808 561 E CB 0.503 30.187 29.700 -0.028 0.000 0.768 561 E HN 0.919 nan 8.360 nan 0.000 0.453 562 E N -0.686 119.448 120.200 -0.110 0.000 2.388 562 E HA 0.345 4.695 4.350 -0.001 0.000 0.280 562 E C -1.250 175.199 176.600 -0.251 0.000 1.019 562 E CA -0.642 55.679 56.400 -0.132 0.000 0.806 562 E CB 0.883 30.529 29.700 -0.089 0.000 1.246 562 E HN 0.014 nan 8.360 nan 0.000 0.443 563 I N 2.303 122.714 120.570 -0.265 0.000 2.328 563 I HA 0.290 4.459 4.170 -0.001 0.000 0.287 563 I C -0.311 175.709 176.117 -0.162 0.000 1.012 563 I CA -0.601 60.493 61.300 -0.343 0.000 1.195 563 I CB 1.190 38.934 38.000 -0.427 0.000 1.350 563 I HN 0.528 nan 8.210 nan 0.000 0.464 564 N N 6.224 124.855 118.700 -0.115 0.000 2.976 564 N HA 0.491 5.231 4.740 -0.001 0.000 0.255 564 N C -0.230 175.264 175.510 -0.027 0.000 1.312 564 N CA 0.080 53.095 53.050 -0.058 0.000 0.897 564 N CB 0.953 39.413 38.487 -0.045 0.000 1.184 564 N HN 0.966 nan 8.380 nan 0.000 0.497 565 G N 1.782 110.573 108.800 -0.015 0.000 2.534 565 G HA2 0.020 3.980 3.960 -0.001 0.000 0.142 565 G HA3 0.020 3.980 3.960 -0.001 0.000 0.142 565 G C -0.444 174.478 174.900 0.036 0.000 1.178 565 G CA 0.066 45.176 45.100 0.017 0.000 1.037 565 G HN 0.526 nan 8.290 nan 0.000 0.474 566 N N -0.728 118.017 118.700 0.075 0.000 2.054 566 N HA -0.251 4.488 4.740 -0.001 0.000 0.194 566 N C 0.394 175.995 175.510 0.152 0.000 0.727 566 N CA 1.102 54.209 53.050 0.094 0.000 1.387 566 N CB -1.093 37.428 38.487 0.057 0.000 1.533 566 N HN 0.736 nan 8.380 nan 0.000 0.402 567 N N -0.036 118.729 118.700 0.108 0.000 2.493 567 N HA 0.253 4.993 4.740 -0.001 0.000 0.275 567 N C -1.446 174.154 175.510 0.150 0.000 1.186 567 N CA -0.290 52.849 53.050 0.149 0.000 0.978 567 N CB 0.414 38.944 38.487 0.071 0.000 1.184 567 N HN 0.219 nan 8.380 nan 0.000 0.487 568 Y N 0.755 120.965 120.300 -0.151 0.000 2.360 568 Y HA 0.362 4.912 4.550 -0.001 0.000 0.337 568 Y C -0.035 175.597 175.900 -0.446 0.000 1.039 568 Y CA -0.654 57.237 58.100 -0.348 0.000 1.109 568 Y CB 1.525 39.654 38.460 -0.552 0.000 1.201 568 Y HN 0.106 nan 8.280 nan 0.000 0.458 569 V N 4.714 124.430 119.914 -0.331 0.000 2.417 569 V HA 0.372 4.492 4.120 -0.001 0.000 0.291 569 V C -0.920 174.976 176.094 -0.331 0.000 1.024 569 V CA -1.255 60.891 62.300 -0.256 0.000 0.861 569 V CB 0.787 32.544 31.823 -0.110 0.000 0.985 569 V HN 0.570 nan 8.190 nan 0.000 0.436 570 Y N 3.399 123.727 120.300 0.047 0.000 2.419 570 Y HA 0.530 5.080 4.550 -0.001 0.000 0.328 570 Y C 0.553 176.454 175.900 0.001 0.000 1.162 570 Y CA -1.164 56.956 58.100 0.033 0.000 1.174 570 Y CB 1.041 39.519 38.460 0.031 0.000 1.228 570 Y HN 0.341 nan 8.280 nan 0.000 0.473 571 I N 2.003 122.657 120.570 0.140 0.000 2.648 571 I HA -0.070 4.100 4.170 -0.001 0.000 0.284 571 I C 0.186 176.328 176.117 0.041 0.000 1.153 571 I CA -0.061 61.264 61.300 0.043 0.000 1.426 571 I CB 0.345 38.325 38.000 -0.035 0.000 1.381 571 I HN 0.650 nan 8.210 nan 0.000 0.571 572 D N 9.363 129.771 120.400 0.014 0.000 2.336 572 D HA 0.140 4.780 4.640 -0.001 0.000 0.249 572 D C -1.496 174.791 176.300 -0.022 0.000 1.213 572 D CA -2.001 51.998 54.000 -0.001 0.000 0.870 572 D CB 1.209 42.007 40.800 -0.002 0.000 1.076 572 D HN 0.241 nan 8.370 nan 0.000 0.483 573 P HA -0.143 nan 4.420 nan 0.000 0.222 573 P C 1.156 178.439 177.300 -0.029 0.000 1.147 573 P CA 0.991 64.067 63.100 -0.040 0.000 0.790 573 P CB -0.170 31.503 31.700 -0.046 0.000 0.780 574 T N -3.174 111.364 114.554 -0.027 0.000 2.929 574 T HA -0.125 4.224 4.350 -0.001 0.000 0.271 574 T C 1.713 176.412 174.700 -0.000 0.000 1.085 574 T CA 0.952 63.041 62.100 -0.017 0.000 1.125 574 T CB -0.680 68.175 68.868 -0.021 0.000 0.874 574 T HN 0.031 nan 8.240 nan 0.000 0.494 575 Q N 0.463 120.260 119.800 -0.004 0.000 2.425 575 Q HA 0.372 4.712 4.340 -0.001 0.000 0.204 575 Q C 0.751 176.759 176.000 0.013 0.000 0.933 575 Q CA 0.058 55.864 55.803 0.006 0.000 0.939 575 Q CB -0.179 28.558 28.738 -0.002 0.000 1.044 575 Q HN 0.584 nan 8.270 nan 0.000 0.513 576 L N 2.875 124.104 121.223 0.009 0.000 2.436 576 L HA 0.197 4.537 4.340 -0.001 0.000 0.265 576 L C -1.849 175.070 176.870 0.081 0.000 1.168 576 L CA -1.643 53.216 54.840 0.032 0.000 0.815 576 L CB 0.028 42.096 42.059 0.015 0.000 1.109 576 L HN -0.042 nan 8.230 nan 0.000 0.462 577 P HA 0.104 nan 4.420 nan 0.000 0.279 577 P C -1.698 175.731 177.300 0.214 0.000 1.252 577 P CA -0.237 62.950 63.100 0.145 0.000 0.811 577 P CB 0.784 32.560 31.700 0.126 0.000 1.035 578 Y N 0.590 120.929 120.300 0.065 0.000 2.376 578 Y HA 0.351 4.901 4.550 -0.001 0.000 0.340 578 Y C -0.630 175.302 175.900 0.054 0.000 0.965 578 Y CA -0.848 57.279 58.100 0.045 0.000 1.078 578 Y CB 1.535 39.964 38.460 -0.051 0.000 1.193 578 Y HN 0.225 nan 8.280 nan 0.000 0.452 579 D N 4.468 124.605 120.400 -0.439 0.000 2.274 579 D HA 0.120 4.760 4.640 -0.001 0.000 0.239 579 D C 0.472 176.334 176.300 -0.731 0.000 1.104 579 D CA 0.031 53.806 54.000 -0.375 0.000 0.840 579 D CB 0.698 41.412 40.800 -0.142 0.000 1.100 579 D HN 0.832 nan 8.370 nan 0.000 0.477 580 H N 3.080 121.876 119.070 -0.457 0.000 2.563 580 H HA -0.062 4.493 4.556 -0.001 0.000 0.272 580 H C 1.605 176.836 175.328 -0.163 0.000 1.005 580 H CA 0.538 56.413 56.048 -0.290 0.000 1.171 580 H CB 0.577 30.292 29.762 -0.078 0.000 1.351 580 H HN 0.540 nan 8.280 nan 0.000 0.602 581 K N 0.423 120.712 120.400 -0.185 0.000 2.280 581 K HA -0.164 4.155 4.320 -0.001 0.000 0.202 581 K C 1.345 177.807 176.600 -0.230 0.000 1.047 581 K CA 1.188 57.327 56.287 -0.247 0.000 0.942 581 K CB -0.327 31.919 32.500 -0.423 0.000 0.739 581 K HN 0.252 nan 8.250 nan 0.000 0.457 582 W N 1.849 123.115 121.300 -0.057 0.000 2.678 582 W HA 0.079 4.738 4.660 -0.001 0.000 0.256 582 W C 0.438 177.046 176.519 0.148 0.000 1.280 582 W CA -0.575 56.794 57.345 0.041 0.000 1.345 582 W CB 0.157 29.663 29.460 0.076 0.000 1.118 582 W HN 0.095 nan 8.180 nan 0.000 0.629 583 E N 0.959 121.372 120.200 0.354 0.000 2.415 583 E HA 0.040 4.390 4.350 -0.001 0.000 0.263 583 E C -1.181 175.631 176.600 0.354 0.000 0.995 583 E CA 0.142 56.758 56.400 0.359 0.000 0.915 583 E CB 0.023 29.915 29.700 0.319 0.000 0.951 583 E HN -0.058 nan 8.360 nan 0.000 0.449 584 F N 5.951 125.996 119.950 0.158 0.000 2.547 584 F HA 0.474 5.001 4.527 -0.001 0.000 0.316 584 F C -2.366 173.489 175.800 0.091 0.000 1.121 584 F CA -2.871 55.197 58.000 0.114 0.000 0.911 584 F CB 1.775 40.846 39.000 0.118 0.000 1.179 584 F HN 0.375 nan 8.300 nan 0.000 0.443 585 P HA 0.105 nan 4.420 nan 0.000 0.262 585 P C 0.040 177.128 177.300 -0.353 0.000 1.199 585 P CA 0.104 62.989 63.100 -0.360 0.000 0.763 585 P CB 0.410 31.880 31.700 -0.383 0.000 0.790 586 R N 4.191 124.630 120.500 -0.102 0.000 2.189 586 R HA -0.126 4.213 4.340 -0.001 0.000 0.223 586 R C 1.165 177.414 176.300 -0.085 0.000 1.092 586 R CA 1.251 57.344 56.100 -0.012 0.000 0.989 586 R CB -0.766 29.563 30.300 0.049 0.000 0.876 586 R HN 0.373 nan 8.270 nan 0.000 0.457 587 N N 1.399 120.023 118.700 -0.125 0.000 2.512 587 N HA -0.152 4.587 4.740 -0.001 0.000 0.183 587 N C 0.933 176.363 175.510 -0.134 0.000 1.073 587 N CA 0.672 53.647 53.050 -0.126 0.000 0.911 587 N CB -0.146 38.277 38.487 -0.106 0.000 0.964 587 N HN 0.371 nan 8.380 nan 0.000 0.447 588 R N 0.031 120.431 120.500 -0.166 0.000 2.334 588 R HA 0.330 4.669 4.340 -0.001 0.000 0.220 588 R C 0.050 176.422 176.300 0.119 0.000 0.917 588 R CA -0.072 55.992 56.100 -0.060 0.000 1.073 588 R CB 0.278 30.440 30.300 -0.231 0.000 1.056 588 R HN 0.177 nan 8.270 nan 0.000 0.506 589 L N 0.388 121.621 121.223 0.018 0.000 2.322 589 L HA 0.333 4.672 4.340 -0.001 0.000 0.279 589 L C -0.184 176.508 176.870 -0.297 0.000 1.036 589 L CA -0.444 54.360 54.840 -0.060 0.000 0.807 589 L CB 2.066 44.069 42.059 -0.094 0.000 1.226 589 L HN -0.115 nan 8.230 nan 0.000 0.433 590 S N 2.373 117.936 115.700 -0.228 0.000 2.596 590 S HA 0.548 5.018 4.470 -0.001 0.000 0.318 590 S C -0.556 173.955 174.600 -0.149 0.000 1.097 590 S CA -0.534 57.514 58.200 -0.253 0.000 1.080 590 S CB 0.677 63.814 63.200 -0.105 0.000 0.991 590 S HN 0.247 nan 8.310 nan 0.000 0.471 591 F N 1.853 121.805 119.950 0.003 0.000 2.412 591 F HA 0.548 5.075 4.527 -0.001 0.000 0.348 591 F C 1.370 177.160 175.800 -0.016 0.000 1.102 591 F CA -0.409 57.586 58.000 -0.009 0.000 1.196 591 F CB 0.910 39.905 39.000 -0.009 0.000 1.144 591 F HN 0.711 nan 8.300 nan 0.000 0.541 592 G N 2.101 111.008 108.800 0.179 0.000 3.247 592 G HA2 0.324 4.283 3.960 -0.001 0.000 0.163 592 G HA3 0.324 4.283 3.960 -0.001 0.000 0.163 592 G C -0.942 173.995 174.900 0.062 0.000 1.206 592 G CA -0.864 44.286 45.100 0.083 0.000 0.918 592 G HN 0.594 nan 8.290 nan 0.000 0.625 593 K N 0.080 120.505 120.400 0.041 0.000 2.258 593 K HA 0.367 4.687 4.320 -0.001 0.000 0.264 593 K C -0.645 175.971 176.600 0.026 0.000 1.007 593 K CA -0.061 56.247 56.287 0.035 0.000 0.941 593 K CB 0.646 33.173 32.500 0.045 0.000 0.966 593 K HN 0.172 nan 8.250 nan 0.000 0.480 594 T N 3.353 117.911 114.554 0.007 0.000 2.870 594 T HA 0.117 4.467 4.350 -0.001 0.000 0.300 594 T C 1.184 175.891 174.700 0.012 0.000 0.989 594 T CA -0.415 61.676 62.100 -0.016 0.000 1.139 594 T CB 0.443 69.290 68.868 -0.035 0.000 0.920 594 T HN 0.538 nan 8.240 nan 0.000 0.537 595 L N 1.988 123.214 121.223 0.004 0.000 2.253 595 L HA 0.374 4.714 4.340 -0.001 0.000 0.205 595 L C 1.354 178.236 176.870 0.020 0.000 1.078 595 L CA 0.106 54.967 54.840 0.036 0.000 0.805 595 L CB 0.013 42.098 42.059 0.044 0.000 0.963 595 L HN 0.752 nan 8.230 nan 0.000 0.459 596 G N -0.456 108.305 108.800 -0.065 0.000 2.733 596 G HA2 0.638 4.598 3.960 -0.001 0.000 0.297 596 G HA3 0.638 4.598 3.960 -0.001 0.000 0.297 596 G C -1.974 172.843 174.900 -0.138 0.000 1.452 596 G CA 0.044 45.098 45.100 -0.076 0.000 0.940 596 G HN 0.056 nan 8.290 nan 0.000 0.547 597 A N 0.248 123.009 122.820 -0.098 0.000 2.371 597 A HA 0.998 5.317 4.320 -0.001 0.000 0.311 597 A C 0.422 177.935 177.584 -0.119 0.000 1.068 597 A CA 0.087 52.051 52.037 -0.122 0.000 0.744 597 A CB 1.814 20.755 19.000 -0.099 0.000 1.239 597 A HN 1.803 nan 8.150 nan 0.000 0.435 598 G N -0.562 108.148 108.800 -0.151 0.000 3.107 598 G HA2 0.568 4.528 3.960 -0.001 0.000 0.232 598 G HA3 0.568 4.528 3.960 -0.001 0.000 0.232 598 G C 0.886 175.631 174.900 -0.258 0.000 1.339 598 G CA 0.234 45.226 45.100 -0.180 0.000 1.033 598 G HN 1.398 nan 8.290 nan 0.000 0.567 599 A N -1.342 121.199 122.820 -0.465 0.000 2.066 599 A HA 0.262 4.582 4.320 -0.001 0.000 0.218 599 A C 1.547 178.794 177.584 -0.562 0.000 1.157 599 A CA 1.219 52.880 52.037 -0.627 0.000 0.670 599 A CB -0.340 18.078 19.000 -0.970 0.000 0.804 599 A HN 0.403 nan 8.150 nan 0.000 0.453 600 F N -1.757 118.157 119.950 -0.061 0.000 2.724 600 F HA 0.475 5.001 4.527 -0.001 0.000 0.306 600 F C 1.284 176.999 175.800 -0.142 0.000 1.100 600 F CA 0.083 58.041 58.000 -0.070 0.000 1.255 600 F CB 0.249 39.239 39.000 -0.017 0.000 1.072 600 F HN 0.332 nan 8.300 nan 0.000 0.589 601 G N 0.344 109.112 108.800 -0.054 0.000 2.335 601 G HA2 0.464 4.424 3.960 -0.001 0.000 0.291 601 G HA3 0.464 4.424 3.960 -0.001 0.000 0.291 601 G C -1.682 173.109 174.900 -0.181 0.000 1.261 601 G CA -0.728 44.289 45.100 -0.139 0.000 0.871 601 G HN 0.115 nan 8.290 nan 0.000 0.491 602 K N -1.938 118.332 120.400 -0.217 0.000 2.578 602 K HA 0.749 5.069 4.320 -0.001 0.000 0.287 602 K C -1.792 174.662 176.600 -0.243 0.000 1.010 602 K CA -0.986 55.170 56.287 -0.217 0.000 0.889 602 K CB 1.927 34.321 32.500 -0.177 0.000 1.514 602 K HN 0.622 nan 8.250 nan 0.000 0.424 603 V N 1.420 121.194 119.914 -0.233 0.000 2.495 603 V HA 0.527 4.647 4.120 -0.001 0.000 0.298 603 V C -0.431 175.580 176.094 -0.138 0.000 1.031 603 V CA -0.710 61.467 62.300 -0.206 0.000 0.871 603 V CB 1.378 33.053 31.823 -0.247 0.000 0.988 603 V HN 0.645 nan 8.190 nan 0.000 0.432 604 V N 1.284 121.131 119.914 -0.112 0.000 2.864 604 V HA 0.678 4.798 4.120 -0.001 0.000 0.314 604 V C -0.227 175.880 176.094 0.022 0.000 1.073 604 V CA -0.843 61.423 62.300 -0.057 0.000 0.956 604 V CB 1.862 33.612 31.823 -0.120 0.000 1.023 604 V HN 0.928 nan 8.190 nan 0.000 0.435 605 E N 1.846 122.077 120.200 0.053 0.000 2.373 605 E HA 0.613 4.963 4.350 -0.001 0.000 0.267 605 E C -0.209 176.407 176.600 0.026 0.000 1.032 605 E CA 0.180 56.588 56.400 0.013 0.000 0.889 605 E CB 1.202 30.878 29.700 -0.038 0.000 0.984 605 E HN 1.279 nan 8.360 nan 0.000 0.425 606 A N 2.676 125.490 122.820 -0.010 0.000 2.609 606 A HA 0.526 4.846 4.320 -0.001 0.000 0.291 606 A C -0.758 176.810 177.584 -0.026 0.000 1.096 606 A CA -0.581 51.490 52.037 0.057 0.000 0.684 606 A CB 1.675 20.799 19.000 0.207 0.000 1.282 606 A HN 0.643 nan 8.150 nan 0.000 0.412 607 T N -0.806 113.743 114.554 -0.008 0.000 2.824 607 T HA 0.777 5.126 4.350 -0.001 0.000 0.280 607 T C -0.170 174.558 174.700 0.047 0.000 0.995 607 T CA 0.069 62.167 62.100 -0.003 0.000 1.009 607 T CB 1.505 70.374 68.868 0.003 0.000 0.955 607 T HN 1.948 nan 8.240 nan 0.000 0.452 608 A N 2.719 125.576 122.820 0.061 0.000 2.343 608 A HA 0.642 4.961 4.320 -0.001 0.000 0.316 608 A C -1.374 176.333 177.584 0.204 0.000 1.104 608 A CA -0.920 51.202 52.037 0.140 0.000 0.768 608 A CB 0.982 19.946 19.000 -0.060 0.000 1.213 608 A HN 0.944 nan 8.150 nan 0.000 0.456 609 Y N 1.803 122.242 120.300 0.232 0.000 2.353 609 Y HA 0.468 5.018 4.550 -0.001 0.000 0.340 609 Y C 1.090 177.148 175.900 0.263 0.000 0.972 609 Y CA 0.537 58.739 58.100 0.169 0.000 1.157 609 Y CB 1.145 39.659 38.460 0.090 0.000 1.157 609 Y HN 1.568 nan 8.280 nan 0.000 0.495 610 G N 4.908 113.428 108.800 -0.466 0.000 2.147 610 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.244 610 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.244 610 G C 0.496 175.425 174.900 0.049 0.000 1.005 610 G CA 0.487 45.409 45.100 -0.296 0.000 0.713 610 G HN 0.790 nan 8.290 nan 0.000 0.515 611 L N -0.642 120.563 121.223 -0.030 0.000 2.109 611 L HA 0.297 4.637 4.340 -0.001 0.000 0.207 611 L C 2.220 179.023 176.870 -0.112 0.000 1.086 611 L CA 2.110 56.813 54.840 -0.228 0.000 0.760 611 L CB -0.143 41.567 42.059 -0.582 0.000 0.910 611 L HN 0.332 nan 8.230 nan 0.000 0.437 612 I N -1.728 118.786 120.570 -0.093 0.000 3.650 612 I HA 0.123 4.293 4.170 -0.001 0.000 0.261 612 I C 0.554 176.635 176.117 -0.059 0.000 1.154 612 I CA 0.285 61.549 61.300 -0.059 0.000 1.418 612 I CB -0.409 37.562 38.000 -0.047 0.000 1.539 612 I HN 0.044 nan 8.210 nan 0.000 0.449 613 K N 1.734 122.088 120.400 -0.077 0.000 2.211 613 K HA 0.209 4.529 4.320 -0.001 0.000 0.275 613 K C 1.287 177.812 176.600 -0.125 0.000 1.024 613 K CA -0.030 56.209 56.287 -0.081 0.000 0.887 613 K CB 1.772 34.229 32.500 -0.071 0.000 1.084 613 K HN 0.123 nan 8.250 nan 0.000 0.463 614 S N 1.583 117.224 115.700 -0.100 0.000 2.400 614 S HA -0.144 4.326 4.470 -0.001 0.000 0.232 614 S C 0.635 175.103 174.600 -0.219 0.000 1.025 614 S CA 1.128 59.259 58.200 -0.115 0.000 0.993 614 S CB -0.014 63.156 63.200 -0.050 0.000 0.808 614 S HN 0.555 nan 8.310 nan 0.000 0.478 615 D N 1.582 121.873 120.400 -0.181 0.000 2.559 615 D HA 0.618 5.258 4.640 -0.001 0.000 0.234 615 D C -0.118 176.082 176.300 -0.168 0.000 1.226 615 D CA 0.132 54.048 54.000 -0.140 0.000 0.830 615 D CB 0.851 41.661 40.800 0.017 0.000 1.028 615 D HN 0.510 nan 8.370 nan 0.000 0.492 616 A N 0.234 122.853 122.820 -0.336 0.000 2.401 616 A HA 0.802 5.122 4.320 -0.001 0.000 0.310 616 A C -0.493 176.977 177.584 -0.191 0.000 1.075 616 A CA -0.688 51.255 52.037 -0.158 0.000 0.746 616 A CB 1.686 20.632 19.000 -0.089 0.000 1.277 616 A HN 0.093 nan 8.150 nan 0.000 0.425 617 A N 1.795 124.631 122.820 0.026 0.000 2.304 617 A HA 0.811 5.130 4.320 -0.001 0.000 0.301 617 A C -0.033 177.559 177.584 0.014 0.000 1.132 617 A CA -0.127 51.959 52.037 0.081 0.000 0.819 617 A CB 0.218 19.318 19.000 0.166 0.000 1.094 617 A HN 1.737 nan 8.150 nan 0.000 0.492 618 M N 0.034 119.635 119.600 0.001 0.000 2.520 618 M HA 0.573 5.052 4.480 -0.001 0.000 0.283 618 M C -0.980 175.299 176.300 -0.035 0.000 1.237 618 M CA -0.417 54.871 55.300 -0.019 0.000 0.885 618 M CB 1.804 34.385 32.600 -0.032 0.000 1.727 618 M HN 0.357 nan 8.290 nan 0.000 0.468 619 T N 2.699 117.218 114.554 -0.059 0.000 2.817 619 T HA 0.594 4.944 4.350 -0.001 0.000 0.293 619 T C 0.002 174.643 174.700 -0.099 0.000 0.964 619 T CA -0.488 61.522 62.100 -0.151 0.000 1.085 619 T CB 0.912 69.597 68.868 -0.304 0.000 0.921 619 T HN 0.671 nan 8.240 nan 0.000 0.502 620 V N -0.270 119.585 119.914 -0.098 0.000 3.167 620 V HA 1.022 5.141 4.120 -0.001 0.000 0.310 620 V C -0.720 175.407 176.094 0.055 0.000 1.207 620 V CA -1.658 60.648 62.300 0.011 0.000 1.059 620 V CB 1.635 33.449 31.823 -0.016 0.000 1.079 620 V HN 0.964 nan 8.190 nan 0.000 0.446 621 A N 0.818 123.701 122.820 0.105 0.000 2.318 621 A HA 0.857 5.177 4.320 -0.001 0.000 0.324 621 A C -0.696 176.901 177.584 0.023 0.000 1.170 621 A CA -0.656 51.437 52.037 0.093 0.000 0.810 621 A CB 1.357 20.416 19.000 0.099 0.000 1.198 621 A HN 1.347 nan 8.150 nan 0.000 0.484 622 V N 3.440 123.359 119.914 0.009 0.000 2.409 622 V HA 0.309 4.429 4.120 -0.001 0.000 0.291 622 V C -0.109 175.921 176.094 -0.107 0.000 1.020 622 V CA -0.655 61.636 62.300 -0.016 0.000 0.848 622 V CB 1.471 33.338 31.823 0.074 0.000 0.990 622 V HN 0.896 nan 8.190 nan 0.000 0.430 623 K N 6.665 126.988 120.400 -0.128 0.000 2.201 623 K HA 0.807 5.127 4.320 -0.001 0.000 0.278 623 K C -0.463 176.018 176.600 -0.198 0.000 1.027 623 K CA -0.343 55.829 56.287 -0.193 0.000 0.909 623 K CB 1.485 33.859 32.500 -0.210 0.000 1.062 623 K HN 0.814 nan 8.250 nan 0.000 0.465 624 M N 1.174 120.631 119.600 -0.239 0.000 2.520 624 M HA 0.444 4.924 4.480 -0.001 0.000 0.283 624 M C -1.495 174.668 176.300 -0.230 0.000 1.237 624 M CA -1.032 54.138 55.300 -0.218 0.000 0.885 624 M CB 1.276 33.733 32.600 -0.238 0.000 1.727 624 M HN 0.354 nan 8.290 nan 0.000 0.468 625 L N 0.875 121.989 121.223 -0.183 0.000 2.657 625 L HA 0.561 4.900 4.340 -0.001 0.000 0.240 625 L C 0.179 176.985 176.870 -0.107 0.000 1.151 625 L CA -1.048 53.705 54.840 -0.145 0.000 0.831 625 L CB 0.663 42.660 42.059 -0.104 0.000 1.539 625 L HN 0.689 nan 8.230 nan 0.000 0.511 626 K N 1.162 121.524 120.400 -0.064 0.000 2.355 626 K HA 0.054 4.373 4.320 -0.001 0.000 0.270 626 K C -1.600 174.963 176.600 -0.062 0.000 1.003 626 K CA -0.864 55.388 56.287 -0.058 0.000 0.957 626 K CB 0.267 32.749 32.500 -0.029 0.000 0.939 626 K HN 0.252 nan 8.250 nan 0.000 0.482 627 P HA -0.169 nan 4.420 nan 0.000 0.219 627 P C 0.197 177.462 177.300 -0.058 0.000 1.146 627 P CA 1.239 64.307 63.100 -0.053 0.000 0.808 627 P CB 0.207 31.883 31.700 -0.040 0.000 0.779 628 S N -1.937 113.720 115.700 -0.071 0.000 2.583 628 S HA 0.479 4.949 4.470 -0.001 0.000 0.239 628 S C 0.881 175.386 174.600 -0.159 0.000 0.966 628 S CA -0.511 57.626 58.200 -0.106 0.000 0.973 628 S CB -0.752 62.384 63.200 -0.108 0.000 0.794 628 S HN 0.195 nan 8.310 nan 0.000 0.463 629 A N 2.677 125.435 122.820 -0.103 0.000 2.587 629 A HA 0.161 4.481 4.320 -0.001 0.000 0.233 629 A C 0.479 177.998 177.584 -0.109 0.000 1.049 629 A CA 0.183 52.173 52.037 -0.079 0.000 0.754 629 A CB -0.242 18.740 19.000 -0.030 0.000 0.977 629 A HN 0.661 nan 8.150 nan 0.000 0.509 630 H N 1.369 120.429 119.070 -0.017 0.000 2.771 630 H HA 0.010 4.566 4.556 -0.001 0.000 0.364 630 H C 1.198 176.510 175.328 -0.026 0.000 1.133 630 H CA 0.210 56.245 56.048 -0.020 0.000 1.423 630 H CB 0.816 30.565 29.762 -0.021 0.000 1.425 630 H HN 0.673 nan 8.280 nan 0.000 0.606 631 L N 2.826 124.113 121.223 0.105 0.000 2.127 631 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 631 L C 2.444 179.328 176.870 0.024 0.000 1.089 631 L CA 2.093 56.958 54.840 0.041 0.000 0.757 631 L CB -0.900 41.178 42.059 0.031 0.000 0.899 631 L HN 0.818 nan 8.230 nan 0.000 0.434 632 T N -3.830 110.743 114.554 0.032 0.000 2.788 632 T HA -0.221 4.128 4.350 -0.001 0.000 0.268 632 T C 1.775 176.462 174.700 -0.023 0.000 1.044 632 T CA 1.418 63.511 62.100 -0.011 0.000 1.139 632 T CB -0.436 68.410 68.868 -0.037 0.000 0.867 632 T HN 0.538 nan 8.240 nan 0.000 0.454 633 E N 0.919 121.121 120.200 0.002 0.000 2.112 633 E HA -0.042 4.308 4.350 -0.001 0.000 0.190 633 E C 2.555 179.158 176.600 0.005 0.000 0.979 633 E CA 0.261 56.654 56.400 -0.013 0.000 0.814 633 E CB 0.016 29.717 29.700 0.001 0.000 0.762 633 E HN 0.466 nan 8.360 nan 0.000 0.460 634 R N 0.428 120.928 120.500 -0.000 0.000 2.127 634 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 634 R C 2.163 178.444 176.300 -0.031 0.000 1.134 634 R CA 1.409 57.498 56.100 -0.018 0.000 0.975 634 R CB -0.132 30.154 30.300 -0.023 0.000 0.865 634 R HN 0.080 nan 8.270 nan 0.000 0.447 635 E N 0.697 120.877 120.200 -0.033 0.000 2.204 635 E HA -0.088 4.262 4.350 -0.001 0.000 0.194 635 E C 1.698 178.262 176.600 -0.060 0.000 0.989 635 E CA 1.164 57.534 56.400 -0.050 0.000 0.824 635 E CB -0.023 29.650 29.700 -0.045 0.000 0.756 635 E HN 0.341 nan 8.360 nan 0.000 0.477 636 A N 0.097 122.887 122.820 -0.051 0.000 1.930 636 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 636 A C 2.048 179.618 177.584 -0.023 0.000 1.175 636 A CA 1.174 53.165 52.037 -0.077 0.000 0.627 636 A CB -0.558 18.369 19.000 -0.123 0.000 0.815 636 A HN 0.352 nan 8.150 nan 0.000 0.443 637 L N -0.851 120.394 121.223 0.038 0.000 2.093 637 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 637 L C 2.406 179.226 176.870 -0.082 0.000 1.085 637 L CA 1.608 56.456 54.840 0.013 0.000 0.755 637 L CB -0.537 41.504 42.059 -0.030 0.000 0.904 637 L HN 0.283 nan 8.230 nan 0.000 0.435 638 M N -1.560 117.975 119.600 -0.108 0.000 2.117 638 M HA -0.141 4.339 4.480 -0.001 0.000 0.262 638 M C 2.371 178.589 176.300 -0.136 0.000 1.065 638 M CA 1.373 56.571 55.300 -0.170 0.000 1.114 638 M CB -1.379 31.123 32.600 -0.162 0.000 1.361 638 M HN 0.193 nan 8.290 nan 0.000 0.408 639 S N 0.162 115.803 115.700 -0.098 0.000 2.383 639 S HA -0.166 4.304 4.470 -0.001 0.000 0.227 639 S C 1.829 176.380 174.600 -0.082 0.000 1.026 639 S CA 1.337 59.490 58.200 -0.080 0.000 0.981 639 S CB -0.253 62.897 63.200 -0.084 0.000 0.818 639 S HN 0.533 nan 8.310 nan 0.000 0.472 640 E N 0.803 120.943 120.200 -0.101 0.000 2.077 640 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 640 E C 2.084 178.608 176.600 -0.127 0.000 0.989 640 E CA 1.015 57.340 56.400 -0.125 0.000 0.800 640 E CB -0.185 29.447 29.700 -0.113 0.000 0.746 640 E HN 0.317 nan 8.360 nan 0.000 0.452 641 L N 1.451 122.593 121.223 -0.135 0.000 2.042 641 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 641 L C 2.003 178.831 176.870 -0.069 0.000 1.076 641 L CA 1.917 56.665 54.840 -0.153 0.000 0.749 641 L CB -0.310 41.622 42.059 -0.211 0.000 0.893 641 L HN 0.008 nan 8.230 nan 0.000 0.432 642 K N -1.405 118.985 120.400 -0.018 0.000 2.057 642 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 642 K C 1.934 178.599 176.600 0.108 0.000 1.050 642 K CA 1.426 57.759 56.287 0.076 0.000 0.935 642 K CB -0.272 32.261 32.500 0.056 0.000 0.715 642 K HN 0.232 nan 8.250 nan 0.000 0.439 643 V N 1.850 121.806 119.914 0.069 0.000 2.343 643 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 643 V C 2.196 178.410 176.094 0.199 0.000 1.051 643 V CA 1.566 63.959 62.300 0.155 0.000 1.036 643 V CB -0.417 31.470 31.823 0.106 0.000 0.654 643 V HN 0.267 nan 8.190 nan 0.000 0.451 644 L N -0.182 121.075 121.223 0.055 0.000 2.046 644 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 644 L C 2.634 179.530 176.870 0.043 0.000 1.077 644 L CA 1.708 56.559 54.840 0.019 0.000 0.747 644 L CB -0.598 41.377 42.059 -0.141 0.000 0.896 644 L HN 0.310 nan 8.230 nan 0.000 0.432 645 S N -1.085 114.635 115.700 0.033 0.000 2.368 645 S HA -0.241 4.228 4.470 -0.001 0.000 0.225 645 S C 1.844 176.579 174.600 0.226 0.000 1.030 645 S CA 1.397 59.680 58.200 0.139 0.000 0.999 645 S CB -0.449 62.880 63.200 0.214 0.000 0.844 645 S HN 0.472 nan 8.310 nan 0.000 0.459 646 Y N 2.436 122.809 120.300 0.122 0.000 2.181 646 Y HA -0.070 4.480 4.550 -0.001 0.000 0.288 646 Y C 1.818 177.790 175.900 0.120 0.000 1.146 646 Y CA 1.209 59.378 58.100 0.116 0.000 1.164 646 Y CB -0.555 37.961 38.460 0.093 0.000 0.982 646 Y HN 0.123 nan 8.280 nan 0.000 0.515 647 L N 0.162 121.336 121.223 -0.082 0.000 2.046 647 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 647 L C 1.616 178.510 176.870 0.041 0.000 1.077 647 L CA 1.040 55.787 54.840 -0.154 0.000 0.747 647 L CB -1.371 40.794 42.059 0.176 0.000 0.896 647 L HN 0.592 nan 8.230 nan 0.000 0.432 648 G N -0.109 108.796 108.800 0.176 0.000 2.760 648 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.246 648 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.246 648 G C -0.555 174.545 174.900 0.333 0.000 1.359 648 G CA -0.358 44.899 45.100 0.262 0.000 0.861 648 G HN 0.275 nan 8.290 nan 0.000 0.541 649 N N 0.540 119.368 118.700 0.214 0.000 2.479 649 N HA 0.458 5.198 4.740 -0.001 0.000 0.285 649 N C -0.665 174.743 175.510 -0.170 0.000 1.075 649 N CA -0.141 52.949 53.050 0.065 0.000 0.967 649 N CB 0.707 39.229 38.487 0.058 0.000 1.137 649 N HN 0.750 nan 8.380 nan 0.000 0.472 650 H N 3.470 122.301 119.070 -0.398 0.000 2.974 650 H HA 0.104 4.660 4.556 -0.001 0.000 0.366 650 H C 0.504 175.649 175.328 -0.304 0.000 1.155 650 H CA -0.439 55.243 56.048 -0.609 0.000 1.186 650 H CB 1.638 30.596 29.762 -1.339 0.000 1.799 650 H HN 0.490 nan 8.280 nan 0.000 0.541 651 M N 3.378 122.637 119.600 -0.569 0.000 2.279 651 M HA -0.076 4.404 4.480 -0.001 0.000 0.264 651 M C -0.098 176.184 176.300 -0.030 0.000 1.062 651 M CA 1.890 57.042 55.300 -0.246 0.000 1.099 651 M CB -0.537 31.888 32.600 -0.292 0.000 1.394 651 M HN 0.589 nan 8.290 nan 0.000 0.426 652 N N 0.031 118.859 118.700 0.213 0.000 2.279 652 N HA 0.296 5.035 4.740 -0.001 0.000 0.226 652 N C -0.379 175.178 175.510 0.078 0.000 1.126 652 N CA -0.125 53.002 53.050 0.128 0.000 0.846 652 N CB 0.102 38.654 38.487 0.108 0.000 1.050 652 N HN 0.510 nan 8.380 nan 0.000 0.502 653 I N -4.074 116.555 120.570 0.098 0.000 2.957 653 I HA 0.533 4.702 4.170 -0.001 0.000 0.310 653 I C -0.357 175.817 176.117 0.095 0.000 1.063 653 I CA -1.315 60.060 61.300 0.125 0.000 1.033 653 I CB 1.352 39.484 38.000 0.219 0.000 1.230 653 I HN -0.368 nan 8.210 nan 0.000 0.447 654 V N 4.160 124.142 119.914 0.114 0.000 2.415 654 V HA 0.149 4.269 4.120 -0.001 0.000 0.267 654 V C 0.278 176.395 176.094 0.038 0.000 1.042 654 V CA -0.118 62.215 62.300 0.056 0.000 1.000 654 V CB -0.387 31.463 31.823 0.046 0.000 1.015 654 V HN 0.656 nan 8.190 nan 0.000 0.478 655 N N 3.263 121.973 118.700 0.018 0.000 2.508 655 N HA 0.338 5.077 4.740 -0.001 0.000 0.285 655 N C -0.355 175.121 175.510 -0.056 0.000 1.144 655 N CA -0.677 52.375 53.050 0.003 0.000 0.978 655 N CB 2.055 40.556 38.487 0.022 0.000 1.180 655 N HN 0.500 nan 8.380 nan 0.000 0.484 656 L N 1.942 123.086 121.223 -0.132 0.000 2.455 656 L HA 0.097 4.437 4.340 -0.001 0.000 0.272 656 L C 0.596 177.336 176.870 -0.217 0.000 1.174 656 L CA 0.628 55.290 54.840 -0.296 0.000 0.869 656 L CB 0.149 41.849 42.059 -0.599 0.000 1.130 656 L HN 0.556 nan 8.230 nan 0.000 0.474 657 L N 4.401 125.546 121.223 -0.129 0.000 2.717 657 L HA 0.550 4.890 4.340 -0.001 0.000 0.239 657 L C 0.848 177.844 176.870 0.210 0.000 1.086 657 L CA 0.314 55.201 54.840 0.079 0.000 0.897 657 L CB 0.212 42.268 42.059 -0.005 0.000 1.214 657 L HN 0.847 nan 8.230 nan 0.000 0.508 658 G N -0.169 108.679 108.800 0.079 0.000 2.313 658 G HA2 0.605 4.565 3.960 -0.001 0.000 0.296 658 G HA3 0.605 4.565 3.960 -0.001 0.000 0.296 658 G C -2.215 172.761 174.900 0.127 0.000 1.356 658 G CA 0.095 45.340 45.100 0.241 0.000 0.833 658 G HN 0.085 nan 8.290 nan 0.000 0.552 659 A N -1.624 121.345 122.820 0.248 0.000 2.604 659 A HA 0.683 5.003 4.320 -0.001 0.000 0.295 659 A C -1.036 176.694 177.584 0.243 0.000 1.067 659 A CA -0.235 51.912 52.037 0.183 0.000 0.683 659 A CB 1.180 20.267 19.000 0.146 0.000 1.281 659 A HN 1.778 nan 8.150 nan 0.000 0.407 660 C N 2.006 121.407 119.300 0.168 0.000 2.335 660 C HA 0.602 5.062 4.460 -0.001 0.000 0.318 660 C C 1.445 176.488 174.990 0.089 0.000 1.150 660 C CA 0.245 59.360 59.018 0.161 0.000 1.466 660 C CB -0.254 27.585 27.740 0.165 0.000 2.024 660 C HN 0.987 nan 8.230 nan 0.000 0.429 661 T N -1.344 113.264 114.554 0.090 0.000 3.003 661 T HA 0.292 4.642 4.350 -0.001 0.000 0.261 661 T C 0.353 175.087 174.700 0.057 0.000 1.003 661 T CA 0.157 62.273 62.100 0.026 0.000 0.917 661 T CB 0.012 68.843 68.868 -0.060 0.000 1.084 661 T HN 0.686 nan 8.240 nan 0.000 0.522 662 I N -2.548 118.077 120.570 0.091 0.000 2.797 662 I HA 0.812 4.981 4.170 -0.001 0.000 0.307 662 I C 1.073 177.224 176.117 0.058 0.000 1.033 662 I CA -0.801 60.546 61.300 0.079 0.000 1.071 662 I CB 1.500 39.560 38.000 0.101 0.000 1.255 662 I HN 0.200 nan 8.210 nan 0.000 0.445 663 G N 2.032 110.857 108.800 0.041 0.000 2.143 663 G HA2 0.195 4.154 3.960 -0.001 0.000 0.248 663 G HA3 0.195 4.154 3.960 -0.001 0.000 0.248 663 G C 0.379 175.295 174.900 0.028 0.000 0.991 663 G CA 0.162 45.280 45.100 0.030 0.000 0.689 663 G HN 2.125 nan 8.290 nan 0.000 0.522 664 G N -1.603 107.213 108.800 0.027 0.000 2.350 664 G HA2 0.523 4.483 3.960 -0.001 0.000 0.282 664 G HA3 0.523 4.483 3.960 -0.001 0.000 0.282 664 G C -2.926 171.986 174.900 0.020 0.000 1.314 664 G CA 0.021 45.136 45.100 0.024 0.000 0.915 664 G HN 0.586 nan 8.290 nan 0.000 0.499 665 P HA 0.303 nan 4.420 nan 0.000 0.265 665 P C 0.274 177.574 177.300 0.001 0.000 1.187 665 P CA 0.290 63.388 63.100 -0.004 0.000 0.766 665 P CB 0.311 32.003 31.700 -0.013 0.000 0.820 666 T N 3.900 118.440 114.554 -0.023 0.000 2.853 666 T HA 0.250 4.599 4.350 -0.001 0.000 0.298 666 T C 0.230 174.909 174.700 -0.035 0.000 0.978 666 T CA 0.135 62.216 62.100 -0.031 0.000 1.152 666 T CB -0.265 68.568 68.868 -0.058 0.000 0.914 666 T HN 0.169 nan 8.240 nan 0.000 0.539 667 L N 3.207 124.427 121.223 -0.005 0.000 2.365 667 L HA 0.662 5.001 4.340 -0.001 0.000 0.273 667 L C -0.587 176.275 176.870 -0.013 0.000 1.000 667 L CA -1.234 53.606 54.840 0.000 0.000 0.819 667 L CB 2.037 44.149 42.059 0.089 0.000 1.284 667 L HN 0.317 nan 8.230 nan 0.000 0.418 668 V N 4.057 123.938 119.914 -0.055 0.000 2.409 668 V HA 0.451 4.571 4.120 -0.001 0.000 0.291 668 V C -0.017 176.039 176.094 -0.064 0.000 1.020 668 V CA -0.330 61.925 62.300 -0.076 0.000 0.848 668 V CB 1.988 33.733 31.823 -0.129 0.000 0.990 668 V HN 0.499 nan 8.190 nan 0.000 0.430 669 I N 5.357 125.897 120.570 -0.050 0.000 2.321 669 I HA 0.572 4.741 4.170 -0.001 0.000 0.291 669 I C 0.527 176.597 176.117 -0.078 0.000 0.998 669 I CA 0.006 61.279 61.300 -0.044 0.000 1.227 669 I CB 1.700 39.673 38.000 -0.046 0.000 1.368 669 I HN 0.775 nan 8.210 nan 0.000 0.466 670 T N 1.076 115.595 114.554 -0.059 0.000 2.831 670 T HA 0.449 4.798 4.350 -0.001 0.000 0.287 670 T C -0.336 174.359 174.700 -0.008 0.000 1.070 670 T CA -1.024 61.041 62.100 -0.058 0.000 1.010 670 T CB 1.401 70.223 68.868 -0.077 0.000 1.264 670 T HN 0.461 nan 8.240 nan 0.000 0.532 671 E N 0.312 120.513 120.200 0.002 0.000 2.384 671 E HA 0.175 4.525 4.350 -0.001 0.000 0.266 671 E C -1.306 175.340 176.600 0.077 0.000 1.012 671 E CA -0.234 56.189 56.400 0.039 0.000 0.901 671 E CB 0.388 30.101 29.700 0.022 0.000 0.967 671 E HN 0.553 nan 8.360 nan 0.000 0.435 672 Y N 2.781 123.064 120.300 -0.028 0.000 2.313 672 Y HA 0.232 4.782 4.550 -0.001 0.000 0.332 672 Y C -0.854 175.010 175.900 -0.059 0.000 1.071 672 Y CA -0.941 57.139 58.100 -0.034 0.000 1.169 672 Y CB 0.704 39.149 38.460 -0.025 0.000 1.192 672 Y HN 0.443 nan 8.280 nan 0.000 0.487 673 C N 7.054 126.012 119.300 -0.570 0.000 2.258 673 C HA 0.177 4.636 4.460 -0.001 0.000 0.321 673 C C 1.632 176.148 174.990 -0.791 0.000 1.168 673 C CA -1.135 57.576 59.018 -0.511 0.000 1.531 673 C CB -1.306 26.268 27.740 -0.277 0.000 2.095 673 C HN 1.150 nan 8.230 nan 0.000 0.449 674 C N 0.273 119.065 119.300 -0.847 0.000 2.419 674 C HA -0.087 4.373 4.460 -0.001 0.000 0.283 674 C C 1.662 176.314 174.990 -0.563 0.000 1.373 674 C CA 0.681 59.225 59.018 -0.791 0.000 1.781 674 C CB -1.820 25.463 27.740 -0.761 0.000 1.886 674 C HN 0.861 nan 8.230 nan 0.000 0.520 675 Y N 2.011 122.166 120.300 -0.242 0.000 2.457 675 Y HA 0.417 4.966 4.550 -0.001 0.000 0.263 675 Y C 1.929 177.788 175.900 -0.068 0.000 1.164 675 Y CA 0.250 58.291 58.100 -0.098 0.000 1.274 675 Y CB -0.318 38.081 38.460 -0.102 0.000 1.097 675 Y HN 0.631 nan 8.280 nan 0.000 0.523 676 G N 1.448 110.219 108.800 -0.050 0.000 2.593 676 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.237 676 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.237 676 G C -0.758 174.130 174.900 -0.021 0.000 1.312 676 G CA -0.268 44.821 45.100 -0.017 0.000 0.896 676 G HN 0.355 nan 8.290 nan 0.000 0.574 677 D N 0.173 120.565 120.400 -0.015 0.000 2.313 677 D HA 0.334 4.973 4.640 -0.001 0.000 0.247 677 D C 1.566 177.853 176.300 -0.022 0.000 1.094 677 D CA -0.321 53.636 54.000 -0.073 0.000 0.925 677 D CB 1.800 42.499 40.800 -0.168 0.000 1.188 677 D HN 0.543 nan 8.370 nan 0.000 0.430 678 L N 1.968 123.154 121.223 -0.062 0.000 2.141 678 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 678 L C 2.077 179.004 176.870 0.095 0.000 1.094 678 L CA 1.044 55.865 54.840 -0.031 0.000 0.763 678 L CB -0.874 41.123 42.059 -0.102 0.000 0.908 678 L HN 0.570 nan 8.230 nan 0.000 0.437 679 L N 0.093 121.360 121.223 0.073 0.000 2.017 679 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 679 L C 2.337 179.264 176.870 0.094 0.000 1.073 679 L CA 2.155 57.054 54.840 0.098 0.000 0.745 679 L CB -1.129 40.976 42.059 0.077 0.000 0.894 679 L HN 0.563 nan 8.230 nan 0.000 0.432 680 N N -1.077 117.670 118.700 0.079 0.000 2.166 680 N HA -0.273 4.466 4.740 -0.001 0.000 0.186 680 N C 2.148 177.719 175.510 0.103 0.000 1.019 680 N CA 1.503 54.600 53.050 0.078 0.000 0.856 680 N CB -0.268 38.260 38.487 0.069 0.000 0.993 680 N HN 0.437 nan 8.380 nan 0.000 0.426 681 F N 1.895 121.841 119.950 -0.007 0.000 2.102 681 F HA -0.096 4.430 4.527 -0.001 0.000 0.298 681 F C 2.219 178.024 175.800 0.007 0.000 1.105 681 F CA 1.156 59.151 58.000 -0.009 0.000 1.239 681 F CB -0.324 38.654 39.000 -0.037 0.000 0.991 681 F HN -0.016 nan 8.300 nan 0.000 0.474 682 L N -0.091 121.247 121.223 0.192 0.000 2.042 682 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 682 L C 2.630 179.481 176.870 -0.031 0.000 1.076 682 L CA 1.557 56.445 54.840 0.079 0.000 0.749 682 L CB -0.664 41.454 42.059 0.098 0.000 0.893 682 L HN 0.070 nan 8.230 nan 0.000 0.432 683 R N -0.654 119.842 120.500 -0.007 0.000 2.075 683 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 683 R C 2.477 178.745 176.300 -0.053 0.000 1.126 683 R CA 0.813 56.902 56.100 -0.018 0.000 0.963 683 R CB -0.174 30.135 30.300 0.015 0.000 0.858 683 R HN 0.261 nan 8.270 nan 0.000 0.435 684 R N 0.811 121.258 120.500 -0.089 0.000 2.092 684 R HA -0.033 4.306 4.340 -0.001 0.000 0.231 684 R C 1.619 177.818 176.300 -0.168 0.000 1.119 684 R CA 1.027 57.056 56.100 -0.117 0.000 0.970 684 R CB -0.101 30.120 30.300 -0.133 0.000 0.864 684 R HN 0.110 nan 8.270 nan 0.000 0.440 685 K N 0.616 120.857 120.400 -0.266 0.000 2.444 685 K HA 0.044 4.363 4.320 -0.001 0.000 0.193 685 K C 1.774 178.308 176.600 -0.109 0.000 1.024 685 K CA -0.027 56.105 56.287 -0.260 0.000 1.077 685 K CB 0.171 32.388 32.500 -0.471 0.000 0.833 685 K HN 0.146 nan 8.250 nan 0.000 0.517 686 R N 1.723 122.177 120.500 -0.077 0.000 2.096 686 R HA -0.178 4.162 4.340 -0.001 0.000 0.240 686 R C 0.864 177.176 176.300 0.020 0.000 1.139 686 R CA 2.030 58.112 56.100 -0.029 0.000 0.952 686 R CB -0.000 30.280 30.300 -0.032 0.000 0.854 686 R HN 0.003 nan 8.270 nan 0.000 0.436 687 D N -0.031 120.370 120.400 0.003 0.000 2.218 687 D HA -0.123 4.516 4.640 -0.001 0.000 0.204 687 D C 1.851 178.166 176.300 0.024 0.000 0.976 687 D CA 1.653 55.664 54.000 0.018 0.000 0.853 687 D CB -0.150 40.650 40.800 0.001 0.000 0.939 687 D HN 0.393 nan 8.370 nan 0.000 0.481 688 S N -0.685 115.019 115.700 0.008 0.000 2.515 688 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 688 S C 1.801 176.399 174.600 -0.003 0.000 0.987 688 S CA -0.102 58.091 58.200 -0.011 0.000 0.936 688 S CB -0.635 62.542 63.200 -0.038 0.000 0.766 688 S HN 0.215 nan 8.310 nan 0.000 0.528 689 F N 2.803 122.691 119.950 -0.104 0.000 2.293 689 F HA 0.231 4.758 4.527 -0.001 0.000 0.300 689 F C 1.535 177.250 175.800 -0.142 0.000 1.086 689 F CA 1.070 58.982 58.000 -0.148 0.000 1.375 689 F CB 0.083 38.957 39.000 -0.210 0.000 1.045 689 F HN 0.381 nan 8.300 nan 0.000 0.516 690 I N -2.851 117.739 120.570 0.034 0.000 3.947 690 I HA 0.314 4.483 4.170 -0.001 0.000 0.327 690 I C -0.545 175.560 176.117 -0.021 0.000 1.519 690 I CA -0.379 60.923 61.300 0.004 0.000 1.122 690 I CB 0.183 38.245 38.000 0.102 0.000 1.146 690 I HN 0.019 nan 8.210 nan 0.000 0.442 691 C N 0.049 119.325 119.300 -0.041 0.000 2.642 691 C HA 0.559 5.018 4.460 -0.001 0.000 0.344 691 C C 0.979 175.937 174.990 -0.054 0.000 1.110 691 C CA -0.038 58.958 59.018 -0.037 0.000 1.298 691 C CB 1.826 29.555 27.740 -0.017 0.000 1.827 691 C HN 0.408 nan 8.230 nan 0.000 0.467 692 S N 2.888 118.556 115.700 -0.053 0.000 2.554 692 S HA 0.088 4.557 4.470 -0.001 0.000 0.226 692 S C 1.435 176.012 174.600 -0.038 0.000 0.980 692 S CA 0.009 58.176 58.200 -0.055 0.000 0.939 692 S CB 0.100 63.262 63.200 -0.062 0.000 0.832 692 S HN 0.843 nan 8.310 nan 0.000 0.486 693 K N 1.299 121.682 120.400 -0.030 0.000 2.262 693 K HA 0.137 4.456 4.320 -0.001 0.000 0.200 693 K C 0.600 177.189 176.600 -0.018 0.000 1.058 693 K CA 0.680 56.954 56.287 -0.022 0.000 0.974 693 K CB 0.072 32.562 32.500 -0.017 0.000 0.910 693 K HN 0.174 nan 8.250 nan 0.000 0.484 754 P HA 0.336 nan 4.420 nan 0.000 0.267 754 P C -0.456 176.813 177.300 -0.051 0.000 1.200 754 P CA -0.295 62.775 63.100 -0.050 0.000 0.772 754 P CB 0.297 31.962 31.700 -0.058 0.000 0.855 755 A N 3.361 126.138 122.820 -0.071 0.000 2.565 755 A HA 0.095 4.415 4.320 -0.001 0.000 0.237 755 A C 0.358 177.906 177.584 -0.060 0.000 1.053 755 A CA 0.090 52.089 52.037 -0.064 0.000 0.755 755 A CB -0.720 18.228 19.000 -0.086 0.000 0.980 755 A HN 0.490 nan 8.150 nan 0.000 0.506 756 I N 2.744 123.301 120.570 -0.021 0.000 2.371 756 I HA 0.218 4.388 4.170 -0.001 0.000 0.290 756 I C 0.095 176.230 176.117 0.030 0.000 1.028 756 I CA 0.454 61.758 61.300 0.008 0.000 1.345 756 I CB 0.829 38.846 38.000 0.029 0.000 1.407 756 I HN 0.603 nan 8.210 nan 0.000 0.501 757 M N 6.134 125.768 119.600 0.057 0.000 2.053 757 M HA 0.291 4.771 4.480 -0.001 0.000 0.297 757 M C 0.028 176.481 176.300 0.254 0.000 0.921 757 M CA -0.425 54.959 55.300 0.139 0.000 0.918 757 M CB 1.670 34.358 32.600 0.147 0.000 1.499 757 M HN 0.575 nan 8.290 nan 0.000 0.422 758 E N 1.810 122.148 120.200 0.231 0.000 3.289 758 E HA -0.281 4.069 4.350 -0.001 0.000 0.386 758 E C 0.532 177.266 176.600 0.223 0.000 1.526 758 E CA 2.260 58.802 56.400 0.238 0.000 1.519 758 E CB -0.763 29.114 29.700 0.295 0.000 1.657 758 E HN 1.003 nan 8.360 nan 0.000 0.479 759 D N 1.545 122.119 120.400 0.291 0.000 2.349 759 D HA -0.042 4.597 4.640 -0.001 0.000 0.215 759 D C 0.202 176.618 176.300 0.193 0.000 1.016 759 D CA 0.251 54.385 54.000 0.223 0.000 0.870 759 D CB -0.136 40.806 40.800 0.237 0.000 0.917 759 D HN 0.142 nan 8.370 nan 0.000 0.524 760 D N 1.496 122.012 120.400 0.194 0.000 2.365 760 D HA 0.060 4.700 4.640 -0.001 0.000 0.237 760 D C -0.118 176.197 176.300 0.025 0.000 1.190 760 D CA -0.057 53.974 54.000 0.053 0.000 0.867 760 D CB 0.849 41.525 40.800 -0.208 0.000 1.050 760 D HN 0.142 nan 8.370 nan 0.000 0.491 761 E N 2.934 123.151 120.200 0.029 0.000 2.558 761 E HA 0.171 4.521 4.350 -0.001 0.000 0.205 761 E C 0.123 176.719 176.600 -0.006 0.000 1.006 761 E CA -0.274 56.131 56.400 0.009 0.000 0.961 761 E CB 0.806 30.519 29.700 0.022 0.000 1.044 761 E HN 0.424 nan 8.360 nan 0.000 0.465 762 L N 1.140 122.362 121.223 -0.002 0.000 2.418 762 L HA 0.401 4.741 4.340 -0.001 0.000 0.265 762 L C 0.734 177.590 176.870 -0.023 0.000 1.143 762 L CA -0.739 54.100 54.840 -0.002 0.000 0.809 762 L CB 0.591 42.664 42.059 0.023 0.000 1.124 762 L HN 0.032 nan 8.230 nan 0.000 0.456 763 A N 1.895 124.698 122.820 -0.029 0.000 2.310 763 A HA 0.431 4.751 4.320 -0.001 0.000 0.260 763 A C -0.560 177.013 177.584 -0.018 0.000 1.112 763 A CA -0.256 51.755 52.037 -0.043 0.000 0.804 763 A CB 0.414 19.377 19.000 -0.063 0.000 1.081 763 A HN 0.533 nan 8.150 nan 0.000 0.499 764 L N 0.833 122.054 121.223 -0.003 0.000 2.295 764 L HA 0.637 4.976 4.340 -0.001 0.000 0.285 764 L C -0.695 176.196 176.870 0.036 0.000 1.035 764 L CA -0.106 54.784 54.840 0.084 0.000 0.806 764 L CB 1.406 43.558 42.059 0.155 0.000 1.214 764 L HN 0.898 nan 8.230 nan 0.000 0.426 765 D N 2.327 122.727 120.400 -0.001 0.000 2.636 765 D HA 0.211 4.851 4.640 -0.001 0.000 0.275 765 D C 0.476 176.808 176.300 0.053 0.000 1.130 765 D CA -0.713 53.161 54.000 -0.209 0.000 1.031 765 D CB 0.520 41.175 40.800 -0.243 0.000 1.451 765 D HN 0.349 nan 8.370 nan 0.000 0.505 766 L N 0.057 121.272 121.223 -0.014 0.000 2.083 766 L HA -0.041 4.298 4.340 -0.001 0.000 0.209 766 L C 1.651 178.557 176.870 0.061 0.000 1.083 766 L CA 2.039 56.987 54.840 0.180 0.000 0.752 766 L CB -0.850 41.290 42.059 0.134 0.000 0.899 766 L HN 0.473 nan 8.230 nan 0.000 0.433 767 E N 0.016 120.202 120.200 -0.022 0.000 2.110 767 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 767 E C 1.942 178.456 176.600 -0.143 0.000 0.988 767 E CA 1.422 57.791 56.400 -0.052 0.000 0.804 767 E CB -0.380 29.287 29.700 -0.055 0.000 0.745 767 E HN 0.561 nan 8.360 nan 0.000 0.458 768 D N 0.118 120.384 120.400 -0.224 0.000 2.097 768 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 768 D C 2.050 177.843 176.300 -0.846 0.000 0.989 768 D CA 0.921 54.572 54.000 -0.581 0.000 0.827 768 D CB -0.161 40.368 40.800 -0.451 0.000 0.966 768 D HN 0.204 nan 8.370 nan 0.000 0.456 769 L N 0.525 121.495 121.223 -0.422 0.000 2.083 769 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 769 L C 2.686 179.425 176.870 -0.218 0.000 1.083 769 L CA 0.625 55.215 54.840 -0.416 0.000 0.752 769 L CB -0.464 41.292 42.059 -0.505 0.000 0.899 769 L HN 0.021 nan 8.230 nan 0.000 0.433 770 L N -0.887 120.328 121.223 -0.013 0.000 2.083 770 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 770 L C 2.877 179.823 176.870 0.128 0.000 1.083 770 L CA 1.222 56.145 54.840 0.139 0.000 0.752 770 L CB -0.510 41.619 42.059 0.116 0.000 0.899 770 L HN 0.247 nan 8.230 nan 0.000 0.433 771 S N -0.108 115.595 115.700 0.006 0.000 2.355 771 S HA -0.137 4.332 4.470 -0.001 0.000 0.222 771 S C 2.006 176.771 174.600 0.274 0.000 1.031 771 S CA 1.168 59.433 58.200 0.108 0.000 0.993 771 S CB -0.321 62.860 63.200 -0.032 0.000 0.859 771 S HN 0.355 nan 8.310 nan 0.000 0.453 772 F N 1.347 121.379 119.950 0.137 0.000 2.171 772 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 772 F C 2.899 178.864 175.800 0.275 0.000 1.090 772 F CA 0.682 58.777 58.000 0.159 0.000 1.293 772 F CB -0.460 38.606 39.000 0.110 0.000 1.013 772 F HN 0.226 nan 8.300 nan 0.000 0.486 773 S N -0.361 115.599 115.700 0.434 0.000 2.359 773 S HA -0.272 4.198 4.470 -0.001 0.000 0.224 773 S C 1.725 176.663 174.600 0.563 0.000 1.035 773 S CA 1.417 59.913 58.200 0.493 0.000 1.018 773 S CB -0.724 62.723 63.200 0.413 0.000 0.876 773 S HN 0.482 nan 8.310 nan 0.000 0.448 774 Y N 1.901 122.379 120.300 0.298 0.000 2.163 774 Y HA -0.191 4.359 4.550 -0.001 0.000 0.288 774 Y C 2.650 178.674 175.900 0.207 0.000 1.136 774 Y CA 1.294 59.531 58.100 0.227 0.000 1.147 774 Y CB -0.165 38.393 38.460 0.164 0.000 0.987 774 Y HN 0.268 nan 8.280 nan 0.000 0.509 775 Q N -0.492 119.401 119.800 0.154 0.000 2.084 775 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 775 Q C 2.259 178.278 176.000 0.032 0.000 0.978 775 Q CA 2.002 57.811 55.803 0.009 0.000 0.844 775 Q CB -0.238 28.569 28.738 0.114 0.000 0.898 775 Q HN 0.387 nan 8.270 nan 0.000 0.426 776 V N 0.855 120.862 119.914 0.156 0.000 2.427 776 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 776 V C 2.238 178.329 176.094 -0.005 0.000 1.051 776 V CA 1.609 63.957 62.300 0.080 0.000 1.048 776 V CB -0.875 31.044 31.823 0.160 0.000 0.666 776 V HN 0.368 nan 8.190 nan 0.000 0.456 777 A N -0.142 122.740 122.820 0.103 0.000 1.933 777 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 777 A C 2.309 179.802 177.584 -0.152 0.000 1.175 777 A CA 1.837 53.809 52.037 -0.108 0.000 0.628 777 A CB -0.376 18.678 19.000 0.089 0.000 0.814 777 A HN 0.532 nan 8.150 nan 0.000 0.444 778 K N -0.850 119.480 120.400 -0.117 0.000 2.057 778 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 778 K C 2.168 178.602 176.600 -0.277 0.000 1.050 778 K CA 1.020 57.220 56.287 -0.144 0.000 0.935 778 K CB -0.431 31.973 32.500 -0.161 0.000 0.715 778 K HN 0.461 nan 8.250 nan 0.000 0.439 779 G N 1.315 109.944 108.800 -0.284 0.000 2.418 779 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 779 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 779 G C 1.469 176.160 174.900 -0.347 0.000 1.158 779 G CA 0.627 45.509 45.100 -0.363 0.000 0.771 779 G HN 0.066 nan 8.290 nan 0.000 0.545 780 M N 1.050 120.350 119.600 -0.501 0.000 2.254 780 M HA 0.152 4.631 4.480 -0.001 0.000 0.265 780 M C 2.989 178.932 176.300 -0.595 0.000 1.066 780 M CA 1.018 55.840 55.300 -0.797 0.000 1.123 780 M CB -1.134 30.403 32.600 -1.772 0.000 1.388 780 M HN 0.313 nan 8.290 nan 0.000 0.425 781 A N -0.174 122.422 122.820 -0.374 0.000 1.933 781 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 781 A C 2.103 179.650 177.584 -0.061 0.000 1.175 781 A CA 1.305 53.295 52.037 -0.077 0.000 0.628 781 A CB -1.015 17.989 19.000 0.006 0.000 0.814 781 A HN 0.422 nan 8.150 nan 0.000 0.444 782 F N 0.697 120.477 119.950 -0.284 0.000 2.075 782 F HA -0.141 4.385 4.527 -0.001 0.000 0.297 782 F C 1.942 177.647 175.800 -0.159 0.000 1.113 782 F CA 1.724 59.572 58.000 -0.254 0.000 1.218 782 F CB -0.356 38.333 39.000 -0.519 0.000 0.984 782 F HN 0.140 nan 8.300 nan 0.000 0.472 783 L N 0.042 121.158 121.223 -0.179 0.000 2.012 783 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 783 L C 2.800 179.605 176.870 -0.109 0.000 1.073 783 L CA 1.373 56.093 54.840 -0.200 0.000 0.748 783 L CB -1.389 40.551 42.059 -0.199 0.000 0.891 783 L HN 0.282 nan 8.230 nan 0.000 0.431 784 A N 0.133 122.927 122.820 -0.044 0.000 1.972 784 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 784 A C 2.496 180.010 177.584 -0.117 0.000 1.169 784 A CA 1.895 53.945 52.037 0.021 0.000 0.635 784 A CB -0.622 18.431 19.000 0.089 0.000 0.810 784 A HN 0.550 nan 8.150 nan 0.000 0.446 785 S N -0.749 114.861 115.700 -0.150 0.000 2.447 785 S HA -0.050 4.419 4.470 -0.001 0.000 0.233 785 S C 1.302 175.804 174.600 -0.164 0.000 1.006 785 S CA 1.107 59.213 58.200 -0.157 0.000 0.957 785 S CB -0.101 63.012 63.200 -0.144 0.000 0.773 785 S HN 0.402 nan 8.310 nan 0.000 0.507 786 K N 1.525 121.805 120.400 -0.200 0.000 2.410 786 K HA 0.249 4.568 4.320 -0.001 0.000 0.200 786 K C -0.096 176.603 176.600 0.165 0.000 1.023 786 K CA -0.124 56.102 56.287 -0.101 0.000 1.149 786 K CB -0.406 31.909 32.500 -0.310 0.000 0.859 786 K HN 0.356 nan 8.250 nan 0.000 0.514 787 N N 0.323 119.114 118.700 0.152 0.000 2.754 787 N HA -0.187 4.552 4.740 -0.001 0.000 0.248 787 N C -0.468 175.356 175.510 0.522 0.000 1.093 787 N CA 0.634 53.916 53.050 0.387 0.000 0.699 787 N CB -2.054 36.622 38.487 0.316 0.000 1.016 787 N HN 0.316 nan 8.380 nan 0.000 0.552 788 C N 0.718 120.267 119.300 0.414 0.000 2.355 788 C HA 0.739 5.198 4.460 -0.001 0.000 0.332 788 C C 0.446 175.566 174.990 0.216 0.000 1.255 788 C CA -0.777 58.406 59.018 0.274 0.000 1.792 788 C CB 0.261 28.102 27.740 0.169 0.000 2.300 788 C HN 0.297 nan 8.230 nan 0.000 0.515 789 I N 6.048 126.662 120.570 0.073 0.000 2.404 789 I HA 0.278 4.448 4.170 -0.001 0.000 0.293 789 I C 1.095 177.111 176.117 -0.167 0.000 0.992 789 I CA -0.452 60.840 61.300 -0.015 0.000 1.149 789 I CB 1.471 39.434 38.000 -0.061 0.000 1.315 789 I HN 0.817 nan 8.210 nan 0.000 0.446 790 H N 6.571 125.445 119.070 -0.326 0.000 2.355 790 H HA 0.134 4.689 4.556 -0.001 0.000 0.303 790 H C 0.973 176.169 175.328 -0.221 0.000 1.061 790 H CA 1.568 57.275 56.048 -0.568 0.000 1.368 790 H CB 0.556 30.012 29.762 -0.511 0.000 1.412 790 H HN 0.644 nan 8.280 nan 0.000 0.523 791 R N -0.862 119.686 120.500 0.080 0.000 3.426 791 R HA -0.155 4.185 4.340 -0.001 0.000 0.478 791 R C -0.491 175.899 176.300 0.149 0.000 0.673 791 R CA 1.251 57.300 56.100 -0.086 0.000 1.455 791 R CB -1.492 28.448 30.300 -0.600 0.000 2.122 791 R HN 0.340 nan 8.270 nan 0.000 0.418 792 D N 0.430 121.095 120.400 0.442 0.000 3.078 792 D HA 0.159 4.799 4.640 -0.001 0.000 0.363 792 D C -1.074 175.351 176.300 0.208 0.000 1.391 792 D CA -0.393 53.809 54.000 0.338 0.000 0.754 792 D CB 0.328 41.319 40.800 0.318 0.000 1.238 792 D HN 0.044 nan 8.370 nan 0.000 0.500 793 L N 1.599 122.842 121.223 0.034 0.000 2.410 793 L HA 0.635 4.974 4.340 -0.001 0.000 0.273 793 L C -0.418 176.439 176.870 -0.021 0.000 1.152 793 L CA 0.453 55.165 54.840 -0.213 0.000 0.855 793 L CB 0.506 42.492 42.059 -0.122 0.000 1.129 793 L HN 0.255 nan 8.230 nan 0.000 0.463 794 A N 3.753 126.497 122.820 -0.126 0.000 2.569 794 A HA 0.628 4.948 4.320 -0.001 0.000 0.292 794 A C 0.362 177.936 177.584 -0.018 0.000 1.032 794 A CA -0.166 51.842 52.037 -0.048 0.000 0.669 794 A CB -0.007 18.608 19.000 -0.641 0.000 1.290 794 A HN 1.097 nan 8.150 nan 0.000 0.422 795 A N 0.764 123.744 122.820 0.267 0.000 1.978 795 A HA -0.143 4.177 4.320 -0.001 0.000 0.220 795 A C 1.901 179.493 177.584 0.014 0.000 1.170 795 A CA 2.069 54.249 52.037 0.239 0.000 0.636 795 A CB -0.620 18.612 19.000 0.387 0.000 0.810 795 A HN 1.209 nan 8.150 nan 0.000 0.448 796 R N -0.480 119.983 120.500 -0.061 0.000 2.237 796 R HA -0.015 4.324 4.340 -0.001 0.000 0.219 796 R C 0.550 176.661 176.300 -0.315 0.000 1.080 796 R CA 1.715 57.707 56.100 -0.180 0.000 0.995 796 R CB -0.599 29.590 30.300 -0.185 0.000 0.875 796 R HN 0.604 nan 8.270 nan 0.000 0.462 797 N N 0.029 118.605 118.700 -0.207 0.000 2.204 797 N HA 0.282 5.022 4.740 -0.001 0.000 0.219 797 N C -0.838 174.632 175.510 -0.066 0.000 1.151 797 N CA -0.312 52.660 53.050 -0.131 0.000 0.867 797 N CB 0.777 39.294 38.487 0.050 0.000 1.043 797 N HN 0.080 nan 8.380 nan 0.000 0.516 798 I N 1.579 122.068 120.570 -0.134 0.000 2.404 798 I HA 0.333 4.503 4.170 -0.001 0.000 0.293 798 I C -0.476 175.566 176.117 -0.126 0.000 0.992 798 I CA -0.661 60.557 61.300 -0.137 0.000 1.149 798 I CB 1.633 39.490 38.000 -0.238 0.000 1.315 798 I HN -0.176 nan 8.210 nan 0.000 0.446 799 L N 5.852 127.016 121.223 -0.098 0.000 2.332 799 L HA 0.624 4.964 4.340 -0.001 0.000 0.269 799 L C -0.886 175.880 176.870 -0.173 0.000 1.016 799 L CA -1.016 53.757 54.840 -0.110 0.000 0.809 799 L CB 1.856 43.880 42.059 -0.058 0.000 1.280 799 L HN 0.377 nan 8.230 nan 0.000 0.447 800 L N 0.216 121.324 121.223 -0.192 0.000 2.386 800 L HA 0.675 5.015 4.340 -0.001 0.000 0.271 800 L C -0.312 176.478 176.870 -0.133 0.000 0.993 800 L CA 0.305 55.014 54.840 -0.219 0.000 0.819 800 L CB 2.091 43.899 42.059 -0.418 0.000 1.294 800 L HN 0.641 nan 8.230 nan 0.000 0.414 801 T N 1.306 115.797 114.554 -0.104 0.000 2.742 801 T HA 0.467 4.817 4.350 -0.001 0.000 0.282 801 T C -0.687 173.968 174.700 -0.074 0.000 1.025 801 T CA -0.586 61.363 62.100 -0.251 0.000 1.020 801 T CB 0.519 69.273 68.868 -0.191 0.000 1.317 801 T HN 0.563 nan 8.240 nan 0.000 0.538 802 H N 0.173 119.213 119.070 -0.051 0.000 3.152 802 H HA 0.154 4.709 4.556 -0.001 0.000 0.319 802 H C 1.503 176.917 175.328 0.143 0.000 0.994 802 H CA 1.975 58.083 56.048 0.100 0.000 1.370 802 H CB -0.081 29.698 29.762 0.029 0.000 1.322 802 H HN 1.073 nan 8.280 nan 0.000 0.590 803 G N 2.952 111.937 108.800 0.307 0.000 2.141 803 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.242 803 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.242 803 G C 0.512 175.517 174.900 0.176 0.000 0.982 803 G CA 0.120 45.338 45.100 0.197 0.000 0.662 803 G HN 0.798 nan 8.290 nan 0.000 0.527 804 R N -1.285 119.333 120.500 0.197 0.000 3.251 804 R HA -0.180 4.160 4.340 -0.001 0.000 0.249 804 R C 0.270 176.671 176.300 0.169 0.000 0.949 804 R CA 1.131 57.318 56.100 0.145 0.000 0.645 804 R CB -1.483 28.939 30.300 0.203 0.000 1.065 804 R HN 0.429 nan 8.270 nan 0.000 0.452 805 I N 1.220 121.846 120.570 0.093 0.000 2.331 805 I HA 0.094 4.264 4.170 -0.001 0.000 0.292 805 I C 1.451 177.547 176.117 -0.035 0.000 0.998 805 I CA -0.162 61.173 61.300 0.058 0.000 1.267 805 I CB 1.174 39.201 38.000 0.045 0.000 1.386 805 I HN 0.128 nan 8.210 nan 0.000 0.476 806 T N 4.134 118.659 114.554 -0.047 0.000 2.856 806 T HA 0.509 4.859 4.350 -0.001 0.000 0.292 806 T C -0.121 174.537 174.700 -0.070 0.000 0.980 806 T CA -0.832 61.187 62.100 -0.134 0.000 1.091 806 T CB 1.257 70.030 68.868 -0.158 0.000 0.936 806 T HN 0.481 nan 8.240 nan 0.000 0.503 807 K N 2.950 123.303 120.400 -0.078 0.000 2.545 807 K HA 0.416 4.736 4.320 -0.001 0.000 0.252 807 K C -0.521 176.078 176.600 -0.002 0.000 0.948 807 K CA -0.650 55.623 56.287 -0.022 0.000 0.827 807 K CB 1.945 34.439 32.500 -0.011 0.000 1.128 807 K HN 0.616 nan 8.250 nan 0.000 0.429 808 I N 2.329 122.912 120.570 0.023 0.000 2.618 808 I HA -0.039 4.131 4.170 -0.001 0.000 0.284 808 I C 0.308 176.588 176.117 0.271 0.000 1.146 808 I CA -0.063 61.281 61.300 0.074 0.000 1.425 808 I CB 0.437 38.446 38.000 0.015 0.000 1.383 808 I HN 0.586 nan 8.210 nan 0.000 0.562 809 C N 5.851 125.354 119.300 0.339 0.000 2.614 809 C HA 0.394 4.853 4.460 -0.001 0.000 0.320 809 C C -0.309 174.989 174.990 0.513 0.000 1.200 809 C CA -0.623 58.605 59.018 0.350 0.000 1.700 809 C CB 1.459 29.360 27.740 0.268 0.000 2.275 809 C HN 0.795 nan 8.230 nan 0.000 0.492 810 D N 2.261 122.757 120.400 0.159 0.000 2.456 810 D HA 0.210 4.850 4.640 -0.001 0.000 0.219 810 D C -0.082 176.250 176.300 0.053 0.000 1.126 810 D CA -0.242 53.730 54.000 -0.046 0.000 0.890 810 D CB 0.072 40.441 40.800 -0.718 0.000 1.025 810 D HN 0.512 nan 8.370 nan 0.000 0.511 811 F N 2.382 122.356 119.950 0.041 0.000 2.727 811 F HA 0.295 4.821 4.527 -0.001 0.000 0.302 811 F C 1.988 177.798 175.800 0.018 0.000 1.097 811 F CA 0.187 58.201 58.000 0.024 0.000 1.330 811 F CB 0.530 39.562 39.000 0.054 0.000 1.084 811 F HN 0.495 nan 8.300 nan 0.000 0.578 812 G N 0.822 109.704 108.800 0.135 0.000 2.469 812 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.219 812 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.219 812 G C 1.605 176.563 174.900 0.096 0.000 1.150 812 G CA 1.202 46.383 45.100 0.135 0.000 0.763 812 G HN 0.385 nan 8.290 nan 0.000 0.561 813 L N 1.005 122.240 121.223 0.021 0.000 2.265 813 L HA 0.258 4.598 4.340 -0.001 0.000 0.215 813 L C 2.639 179.370 176.870 -0.231 0.000 1.117 813 L CA 1.724 56.471 54.840 -0.155 0.000 0.782 813 L CB -0.188 41.611 42.059 -0.435 0.000 0.914 813 L HN 0.211 nan 8.230 nan 0.000 0.441 814 A N -0.470 122.134 122.820 -0.360 0.000 2.345 814 A HA 0.276 4.595 4.320 -0.001 0.000 0.225 814 A C 0.774 178.228 177.584 -0.216 0.000 1.243 814 A CA -0.032 51.709 52.037 -0.492 0.000 0.875 814 A CB -0.377 17.923 19.000 -1.166 0.000 0.929 814 A HN 0.539 nan 8.150 nan 0.000 0.502 815 R N -1.222 119.246 120.500 -0.054 0.000 2.739 815 R HA 0.541 4.880 4.340 -0.001 0.000 0.271 815 R C -2.122 174.142 176.300 -0.060 0.000 1.010 815 R CA -0.778 55.338 56.100 0.027 0.000 0.897 815 R CB 0.853 31.259 30.300 0.178 0.000 1.236 815 R HN -0.055 nan 8.270 nan 0.000 0.466 816 D N 2.481 122.830 120.400 -0.085 0.000 2.392 816 D HA 0.198 4.837 4.640 -0.001 0.000 0.228 816 D C 1.207 177.425 176.300 -0.137 0.000 1.074 816 D CA -0.906 53.012 54.000 -0.137 0.000 0.838 816 D CB 1.347 42.059 40.800 -0.148 0.000 1.067 816 D HN 0.683 nan 8.370 nan 0.000 0.511 817 I N 1.967 122.404 120.570 -0.222 0.000 2.916 817 I HA -0.132 4.038 4.170 -0.001 0.000 0.267 817 I C 1.873 177.924 176.117 -0.110 0.000 1.263 817 I CA 0.497 61.593 61.300 -0.340 0.000 1.471 817 I CB -0.222 37.318 38.000 -0.766 0.000 1.089 817 I HN 0.232 nan 8.210 nan 0.000 0.468 818 K N 1.715 122.073 120.400 -0.070 0.000 2.360 818 K HA -0.124 4.196 4.320 -0.001 0.000 0.201 818 K C 0.900 177.507 176.600 0.011 0.000 1.046 818 K CA 1.915 58.195 56.287 -0.013 0.000 0.945 818 K CB -0.661 31.823 32.500 -0.027 0.000 0.750 818 K HN 0.515 nan 8.250 nan 0.000 0.464 819 N N 0.520 119.221 118.700 0.002 0.000 2.230 819 N HA 0.001 4.741 4.740 -0.001 0.000 0.202 819 N C -0.907 174.639 175.510 0.060 0.000 1.119 819 N CA -0.182 52.882 53.050 0.023 0.000 0.851 819 N CB 0.466 38.957 38.487 0.007 0.000 0.990 819 N HN 0.159 nan 8.380 nan 0.000 0.497 820 D N 0.215 120.675 120.400 0.100 0.000 2.471 820 D HA 0.076 4.716 4.640 -0.001 0.000 0.245 820 D C 0.646 177.079 176.300 0.222 0.000 1.116 820 D CA -0.392 53.713 54.000 0.176 0.000 0.853 820 D CB 1.230 42.187 40.800 0.262 0.000 1.123 820 D HN 0.079 nan 8.370 nan 0.000 0.540 821 S N 2.670 118.461 115.700 0.151 0.000 2.547 821 S HA -0.110 4.360 4.470 -0.001 0.000 0.235 821 S C 1.043 175.720 174.600 0.129 0.000 0.980 821 S CA 0.455 58.730 58.200 0.124 0.000 0.941 821 S CB -0.391 62.859 63.200 0.083 0.000 0.763 821 S HN 0.473 nan 8.310 nan 0.000 0.532 822 N N -0.098 118.687 118.700 0.142 0.000 2.461 822 N HA 0.141 4.881 4.740 -0.001 0.000 0.188 822 N C -0.898 174.523 175.510 -0.147 0.000 1.134 822 N CA 0.309 53.395 53.050 0.061 0.000 0.878 822 N CB 0.032 38.508 38.487 -0.019 0.000 0.972 822 N HN 0.472 nan 8.380 nan 0.000 0.456 823 Y N 0.040 120.398 120.300 0.098 0.000 2.335 823 Y HA 0.482 5.032 4.550 -0.001 0.000 0.338 823 Y C -0.196 175.758 175.900 0.091 0.000 0.977 823 Y CA -0.963 57.196 58.100 0.099 0.000 1.114 823 Y CB 1.179 39.682 38.460 0.072 0.000 1.182 823 Y HN -0.321 nan 8.280 nan 0.000 0.463 824 V N 3.961 124.001 119.914 0.210 0.000 2.604 824 V HA 0.335 4.455 4.120 -0.001 0.000 0.305 824 V C -0.416 175.772 176.094 0.157 0.000 1.043 824 V CA -1.250 61.141 62.300 0.152 0.000 0.888 824 V CB 1.984 33.877 31.823 0.116 0.000 0.995 824 V HN 0.495 nan 8.190 nan 0.000 0.429 825 V N 4.179 124.167 119.914 0.123 0.000 2.493 825 V HA 0.229 4.349 4.120 -0.001 0.000 0.292 825 V C 0.186 176.346 176.094 0.110 0.000 1.016 825 V CA 0.228 62.590 62.300 0.103 0.000 1.097 825 V CB 0.703 32.571 31.823 0.076 0.000 0.947 825 V HN 0.846 nan 8.190 nan 0.000 0.479 826 K N 4.833 125.286 120.400 0.089 0.000 2.705 826 K HA 0.602 4.921 4.320 -0.001 0.000 0.238 826 K C 0.164 176.763 176.600 -0.002 0.000 0.996 826 K CA 0.498 56.815 56.287 0.050 0.000 1.007 826 K CB 0.953 33.476 32.500 0.038 0.000 1.206 826 K HN 0.924 nan 8.250 nan 0.000 0.488 827 G N 3.707 112.502 108.800 -0.008 0.000 2.536 827 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.280 827 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.280 827 G C 0.414 175.314 174.900 -0.001 0.000 1.152 827 G CA 0.335 45.422 45.100 -0.022 0.000 0.970 827 G HN 0.666 nan 8.290 nan 0.000 0.549 828 N N 2.067 120.763 118.700 -0.006 0.000 2.322 828 N HA 0.516 5.256 4.740 -0.001 0.000 0.194 828 N C 0.395 175.920 175.510 0.025 0.000 1.126 828 N CA 1.635 54.690 53.050 0.007 0.000 0.845 828 N CB -0.053 38.433 38.487 -0.002 0.000 0.976 828 N HN 1.232 nan 8.380 nan 0.000 0.475 829 A N -0.308 122.534 122.820 0.036 0.000 2.479 829 A HA 0.656 4.976 4.320 -0.001 0.000 0.296 829 A C -0.842 176.796 177.584 0.089 0.000 1.121 829 A CA -0.837 51.238 52.037 0.064 0.000 0.743 829 A CB 1.285 20.330 19.000 0.074 0.000 1.323 829 A HN 0.250 nan 8.150 nan 0.000 0.415 830 R N 1.111 121.681 120.500 0.117 0.000 2.310 830 R HA 0.677 5.017 4.340 -0.001 0.000 0.324 830 R C -1.725 174.727 176.300 0.253 0.000 0.955 830 R CA -0.250 55.947 56.100 0.162 0.000 0.830 830 R CB 0.402 30.782 30.300 0.134 0.000 1.154 830 R HN 0.686 nan 8.270 nan 0.000 0.458 831 L N 5.593 126.981 121.223 0.275 0.000 2.388 831 L HA 0.546 4.885 4.340 -0.001 0.000 0.264 831 L C -2.029 174.984 176.870 0.239 0.000 0.998 831 L CA -2.342 52.678 54.840 0.300 0.000 0.817 831 L CB 2.865 45.055 42.059 0.218 0.000 1.338 831 L HN 0.555 nan 8.230 nan 0.000 0.414 832 P HA 0.003 nan 4.420 nan 0.000 0.226 832 P C 1.011 178.482 177.300 0.284 0.000 1.783 832 P CA -0.133 62.946 63.100 -0.036 0.000 0.980 832 P CB 0.001 31.587 31.700 -0.189 0.000 1.967 833 V N -0.133 119.939 119.914 0.263 0.000 2.490 833 V HA -0.228 3.891 4.120 -0.001 0.000 0.250 833 V C 1.965 178.277 176.094 0.365 0.000 1.061 833 V CA 1.346 63.837 62.300 0.318 0.000 1.064 833 V CB -1.348 30.702 31.823 0.378 0.000 0.670 833 V HN 0.137 nan 8.190 nan 0.000 0.461 834 K N -0.960 119.629 120.400 0.315 0.000 2.362 834 K HA -0.054 4.266 4.320 -0.001 0.000 0.200 834 K C 1.705 178.438 176.600 0.222 0.000 1.046 834 K CA 1.473 57.880 56.287 0.201 0.000 0.952 834 K CB -0.154 32.286 32.500 -0.100 0.000 0.753 834 K HN 0.675 nan 8.250 nan 0.000 0.466 835 W N 0.397 121.875 121.300 0.296 0.000 3.220 835 W HA 0.237 4.896 4.660 -0.001 0.000 0.328 835 W C 0.301 177.079 176.519 0.432 0.000 1.205 835 W CA -0.304 57.269 57.345 0.380 0.000 1.773 835 W CB 0.252 29.878 29.460 0.277 0.000 1.086 835 W HN -0.010 nan 8.180 nan 0.000 0.622 836 M N 0.161 120.022 119.600 0.435 0.000 2.409 836 M HA 0.461 4.941 4.480 -0.001 0.000 0.329 836 M C 0.438 176.482 176.300 -0.428 0.000 1.180 836 M CA -0.397 54.993 55.300 0.149 0.000 1.053 836 M CB 1.482 34.154 32.600 0.120 0.000 1.586 836 M HN -0.294 nan 8.290 nan 0.000 0.461 837 A N 3.023 125.447 122.820 -0.660 0.000 2.388 837 A HA 0.402 4.721 4.320 -0.001 0.000 0.257 837 A C -1.734 175.394 177.584 -0.760 0.000 1.095 837 A CA -1.355 49.918 52.037 -1.274 0.000 0.791 837 A CB -0.317 18.335 19.000 -0.580 0.000 1.029 837 A HN 0.641 nan 8.150 nan 0.000 0.489 838 P HA -0.220 nan 4.420 nan 0.000 0.215 838 P C 1.095 178.253 177.300 -0.236 0.000 1.153 838 P CA 1.646 64.501 63.100 -0.408 0.000 0.853 838 P CB 0.076 31.557 31.700 -0.364 0.000 0.788 839 E N 0.165 120.232 120.200 -0.222 0.000 2.204 839 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 839 E C 1.998 178.551 176.600 -0.079 0.000 0.989 839 E CA 1.178 57.524 56.400 -0.090 0.000 0.824 839 E CB -0.897 28.763 29.700 -0.066 0.000 0.756 839 E HN 0.174 nan 8.360 nan 0.000 0.477 840 S N 0.406 116.000 115.700 -0.176 0.000 2.395 840 S HA 0.029 4.498 4.470 -0.001 0.000 0.225 840 S C 2.088 176.540 174.600 -0.247 0.000 1.027 840 S CA 0.424 58.484 58.200 -0.232 0.000 0.965 840 S CB -0.229 62.807 63.200 -0.273 0.000 0.812 840 S HN 0.325 nan 8.310 nan 0.000 0.482 841 I N 0.249 120.702 120.570 -0.195 0.000 2.252 841 I HA -0.079 4.090 4.170 -0.001 0.000 0.245 841 I C 2.100 178.136 176.117 -0.134 0.000 1.102 841 I CA 1.194 62.390 61.300 -0.173 0.000 1.385 841 I CB -0.367 37.542 38.000 -0.151 0.000 1.064 841 I HN 0.327 nan 8.210 nan 0.000 0.414 842 F N 1.993 121.809 119.950 -0.223 0.000 2.163 842 F HA -0.112 4.415 4.527 -0.001 0.000 0.297 842 F C 2.146 177.855 175.800 -0.151 0.000 1.094 842 F CA 1.529 59.419 58.000 -0.183 0.000 1.290 842 F CB -0.149 38.760 39.000 -0.151 0.000 1.017 842 F HN 0.053 nan 8.300 nan 0.000 0.483 843 N N -0.923 117.730 118.700 -0.078 0.000 2.325 843 N HA 0.007 4.747 4.740 -0.001 0.000 0.182 843 N C 0.328 175.736 175.510 -0.170 0.000 1.088 843 N CA 0.979 53.945 53.050 -0.141 0.000 0.879 843 N CB -0.268 38.201 38.487 -0.030 0.000 0.983 843 N HN 0.254 nan 8.380 nan 0.000 0.471 844 C N 0.808 119.986 119.300 -0.203 0.000 4.454 844 C HA -0.116 4.344 4.460 -0.001 0.000 0.298 844 C C 0.058 174.914 174.990 -0.223 0.000 1.384 844 C CA -0.295 58.589 59.018 -0.224 0.000 2.002 844 C CB -2.859 24.785 27.740 -0.160 0.000 1.249 844 C HN 0.056 nan 8.230 nan 0.000 0.783 845 V N -0.235 119.519 119.914 -0.268 0.000 2.656 845 V HA 0.542 4.662 4.120 -0.001 0.000 0.307 845 V C -0.300 175.596 176.094 -0.330 0.000 1.051 845 V CA -0.622 61.555 62.300 -0.205 0.000 0.893 845 V CB 1.840 33.593 31.823 -0.116 0.000 0.999 845 V HN 0.289 nan 8.190 nan 0.000 0.426 846 Y N 2.600 122.826 120.300 -0.123 0.000 2.320 846 Y HA 0.615 5.164 4.550 -0.001 0.000 0.334 846 Y C 0.916 176.604 175.900 -0.354 0.000 1.055 846 Y CA -0.321 57.689 58.100 -0.150 0.000 1.143 846 Y CB 1.862 40.268 38.460 -0.090 0.000 1.193 846 Y HN 0.782 nan 8.280 nan 0.000 0.477 847 T N -1.959 112.472 114.554 -0.205 0.000 2.888 847 T HA 0.398 4.747 4.350 -0.001 0.000 0.288 847 T C 0.505 175.149 174.700 -0.093 0.000 1.063 847 T CA -0.733 61.086 62.100 -0.468 0.000 1.010 847 T CB 0.648 69.329 68.868 -0.312 0.000 1.214 847 T HN 0.426 nan 8.240 nan 0.000 0.533 848 F N 0.585 120.679 119.950 0.240 0.000 2.216 848 F HA 0.038 4.564 4.527 -0.001 0.000 0.300 848 F C 2.452 178.359 175.800 0.178 0.000 1.085 848 F CA 1.042 59.191 58.000 0.248 0.000 1.326 848 F CB -0.341 38.811 39.000 0.253 0.000 1.027 848 F HN 0.564 nan 8.300 nan 0.000 0.497 849 E N -0.110 120.282 120.200 0.320 0.000 2.208 849 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 849 E C 2.242 178.989 176.600 0.245 0.000 0.988 849 E CA 1.240 57.776 56.400 0.226 0.000 0.828 849 E CB -0.307 29.513 29.700 0.201 0.000 0.763 849 E HN 0.323 nan 8.360 nan 0.000 0.478 850 S N 0.271 116.102 115.700 0.220 0.000 2.436 850 S HA -0.085 4.385 4.470 -0.001 0.000 0.228 850 S C 1.403 176.229 174.600 0.376 0.000 1.014 850 S CA 0.731 59.085 58.200 0.256 0.000 0.950 850 S CB -0.038 63.240 63.200 0.129 0.000 0.784 850 S HN 0.011 nan 8.310 nan 0.000 0.504 851 D N 1.760 122.378 120.400 0.363 0.000 2.144 851 D HA -0.016 4.624 4.640 -0.001 0.000 0.199 851 D C 2.000 178.611 176.300 0.518 0.000 0.984 851 D CA 0.814 55.086 54.000 0.454 0.000 0.834 851 D CB -0.411 40.686 40.800 0.495 0.000 0.955 851 D HN 0.308 nan 8.370 nan 0.000 0.465 852 V N 0.645 120.719 119.914 0.268 0.000 2.343 852 V HA -0.191 3.929 4.120 -0.001 0.000 0.247 852 V C 2.156 178.450 176.094 0.334 0.000 1.051 852 V CA 1.173 63.483 62.300 0.017 0.000 1.036 852 V CB -0.467 31.210 31.823 -0.243 0.000 0.654 852 V HN 0.414 nan 8.190 nan 0.000 0.451 853 W N 1.206 122.660 121.300 0.256 0.000 2.335 853 W HA -0.229 4.430 4.660 -0.000 0.000 0.311 853 W C 2.514 179.324 176.519 0.486 0.000 1.213 853 W CA 2.231 59.804 57.345 0.380 0.000 1.274 853 W CB -0.569 29.086 29.460 0.325 0.000 1.148 853 W HN 0.333 nan 8.180 nan 0.000 0.498 854 S N -0.176 115.996 115.700 0.785 0.000 2.383 854 S HA -0.276 4.193 4.470 -0.001 0.000 0.229 854 S C 1.483 176.487 174.600 0.673 0.000 1.030 854 S CA 1.695 60.340 58.200 0.742 0.000 1.002 854 S CB -1.071 62.504 63.200 0.626 0.000 0.829 854 S HN 0.445 nan 8.310 nan 0.000 0.467 855 Y N 2.438 123.043 120.300 0.509 0.000 2.224 855 Y HA -0.044 4.505 4.550 -0.001 0.000 0.289 855 Y C 2.302 178.459 175.900 0.428 0.000 1.146 855 Y CA 1.118 59.529 58.100 0.518 0.000 1.182 855 Y CB -0.884 37.933 38.460 0.595 0.000 0.983 855 Y HN 0.208 nan 8.280 nan 0.000 0.524 856 G N 0.849 109.802 108.800 0.255 0.000 2.418 856 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 856 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 856 G C 1.553 176.607 174.900 0.257 0.000 1.158 856 G CA 1.189 46.232 45.100 -0.095 0.000 0.771 856 G HN 0.391 nan 8.290 nan 0.000 0.545 857 I N 0.424 121.323 120.570 0.548 0.000 2.226 857 I HA -0.084 4.085 4.170 -0.001 0.000 0.245 857 I C 2.444 178.796 176.117 0.391 0.000 1.100 857 I CA 0.774 62.325 61.300 0.417 0.000 1.374 857 I CB -1.220 36.863 38.000 0.138 0.000 1.057 857 I HN 0.268 nan 8.210 nan 0.000 0.413 858 F N 1.822 121.960 119.950 0.314 0.000 2.126 858 F HA -0.234 4.293 4.527 -0.001 0.000 0.299 858 F C 2.403 178.276 175.800 0.121 0.000 1.096 858 F CA 1.615 59.768 58.000 0.255 0.000 1.255 858 F CB -0.170 38.931 39.000 0.167 0.000 0.997 858 F HN -0.095 nan 8.300 nan 0.000 0.479 859 L N -1.023 120.019 121.223 -0.301 0.000 2.079 859 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 859 L C 2.332 179.197 176.870 -0.008 0.000 1.081 859 L CA 1.799 56.454 54.840 -0.309 0.000 0.752 859 L CB -0.974 40.982 42.059 -0.172 0.000 0.896 859 L HN 0.467 nan 8.230 nan 0.000 0.433 860 W N 1.717 123.004 121.300 -0.023 0.000 2.355 860 W HA -0.252 4.407 4.660 -0.001 0.000 0.309 860 W C 2.635 179.138 176.519 -0.028 0.000 1.206 860 W CA 2.053 59.425 57.345 0.044 0.000 1.284 860 W CB 0.017 29.548 29.460 0.119 0.000 1.145 860 W HN 0.271 nan 8.180 nan 0.000 0.502 861 E N -0.177 120.189 120.200 0.277 0.000 2.204 861 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 861 E C 2.040 178.549 176.600 -0.153 0.000 0.989 861 E CA 1.298 57.780 56.400 0.137 0.000 0.824 861 E CB -0.895 29.023 29.700 0.363 0.000 0.756 861 E HN 0.372 nan 8.360 nan 0.000 0.477 862 L N 0.614 121.635 121.223 -0.337 0.000 1.976 862 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 862 L C 1.989 178.545 176.870 -0.523 0.000 1.071 862 L CA 1.749 56.286 54.840 -0.505 0.000 0.746 862 L CB -0.570 40.954 42.059 -0.891 0.000 0.890 862 L HN 0.061 nan 8.230 nan 0.000 0.432 863 F N -0.787 118.952 119.950 -0.352 0.000 2.661 863 F HA 0.027 4.554 4.527 -0.001 0.000 0.298 863 F C 2.209 177.745 175.800 -0.439 0.000 1.137 863 F CA 0.757 58.548 58.000 -0.349 0.000 1.454 863 F CB -0.477 38.348 39.000 -0.292 0.000 1.103 863 F HN 0.040 nan 8.300 nan 0.000 0.577 864 S N 0.072 115.498 115.700 -0.457 0.000 2.605 864 S HA 0.179 4.649 4.470 -0.001 0.000 0.217 864 S C 0.858 175.264 174.600 -0.323 0.000 0.958 864 S CA -0.072 57.800 58.200 -0.548 0.000 0.919 864 S CB -0.379 62.182 63.200 -1.065 0.000 0.780 864 S HN 0.320 nan 8.310 nan 0.000 0.507 865 L N 0.316 121.370 121.223 -0.281 0.000 3.717 865 L HA -0.274 4.066 4.340 -0.001 0.000 0.414 865 L C 1.008 177.818 176.870 -0.100 0.000 1.228 865 L CA 0.144 54.863 54.840 -0.202 0.000 0.918 865 L CB -2.427 39.505 42.059 -0.213 0.000 1.865 865 L HN 0.526 nan 8.230 nan 0.000 0.922 866 G N -1.740 107.019 108.800 -0.068 0.000 2.159 866 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.227 866 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.227 866 G C 0.288 175.233 174.900 0.075 0.000 0.986 866 G CA 0.197 45.316 45.100 0.032 0.000 0.651 866 G HN 0.431 nan 8.290 nan 0.000 0.523 867 S N 0.053 115.776 115.700 0.038 0.000 2.568 867 S HA 0.486 4.955 4.470 -0.001 0.000 0.282 867 S C 0.821 175.604 174.600 0.304 0.000 1.338 867 S CA 0.609 58.890 58.200 0.136 0.000 1.045 867 S CB 1.508 64.764 63.200 0.093 0.000 0.873 867 S HN 0.770 nan 8.310 nan 0.000 0.516 868 S N 2.624 118.487 115.700 0.271 0.000 2.565 868 S HA 0.332 4.802 4.470 -0.001 0.000 0.276 868 S C -2.368 172.329 174.600 0.161 0.000 1.326 868 S CA -1.586 56.768 58.200 0.256 0.000 1.045 868 S CB 0.145 63.461 63.200 0.193 0.000 0.918 868 S HN 0.314 nan 8.310 nan 0.000 0.505 869 P HA 0.130 nan 4.420 nan 0.000 0.270 869 P C -0.887 176.137 177.300 -0.459 0.000 1.223 869 P CA 0.105 62.793 63.100 -0.686 0.000 0.785 869 P CB -0.079 31.110 31.700 -0.851 0.000 0.923 870 Y N -1.449 118.475 120.300 -0.627 0.000 2.981 870 Y HA -0.175 4.374 4.550 -0.001 0.000 0.204 870 Y C -1.585 174.209 175.900 -0.176 0.000 1.265 870 Y CA -0.391 57.527 58.100 -0.303 0.000 0.941 870 Y CB -2.394 35.962 38.460 -0.173 0.000 1.254 870 Y HN 0.360 nan 8.280 nan 0.000 0.469 871 P HA 0.160 nan 4.420 nan 0.000 0.264 871 P C 1.213 178.535 177.300 0.036 0.000 1.193 871 P CA 1.633 64.757 63.100 0.040 0.000 0.763 871 P CB 1.281 33.043 31.700 0.103 0.000 0.810 872 G N 1.991 110.800 108.800 0.015 0.000 2.184 872 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.264 872 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.264 872 G C 0.085 174.970 174.900 -0.025 0.000 0.975 872 G CA 0.313 45.414 45.100 0.001 0.000 0.642 872 G HN 0.578 nan 8.290 nan 0.000 0.536 873 M N 2.351 121.928 119.600 -0.039 0.000 2.120 873 M HA 0.580 5.060 4.480 -0.001 0.000 0.354 873 M C -2.053 174.138 176.300 -0.182 0.000 1.287 873 M CA -2.483 52.766 55.300 -0.084 0.000 1.103 873 M CB 0.594 33.171 32.600 -0.038 0.000 1.623 873 M HN -0.023 nan 8.290 nan 0.000 0.471 874 P HA 0.096 nan 4.420 nan 0.000 0.268 874 P C -1.204 175.905 177.300 -0.318 0.000 1.204 874 P CA -0.315 62.673 63.100 -0.185 0.000 0.768 874 P CB 0.375 32.003 31.700 -0.119 0.000 0.842 875 V N 4.284 123.978 119.914 -0.367 0.000 2.320 875 V HA 0.336 4.455 4.120 -0.001 0.000 0.265 875 V C 0.142 176.050 176.094 -0.311 0.000 1.048 875 V CA 0.134 62.115 62.300 -0.531 0.000 0.865 875 V CB 0.032 31.552 31.823 -0.504 0.000 1.043 875 V HN 0.785 nan 8.190 nan 0.000 0.474 876 D N 2.198 122.403 120.400 -0.324 0.000 2.970 876 D HA 0.155 4.795 4.640 -0.001 0.000 0.344 876 D C 1.132 177.347 176.300 -0.142 0.000 1.365 876 D CA 0.035 53.944 54.000 -0.151 0.000 0.910 876 D CB 0.871 41.628 40.800 -0.071 0.000 1.445 876 D HN 0.040 nan 8.370 nan 0.000 0.532 877 S N -0.947 114.788 115.700 0.059 0.000 2.374 877 S HA -0.276 4.193 4.470 -0.001 0.000 0.227 877 S C 1.556 176.184 174.600 0.048 0.000 1.037 877 S CA 2.293 60.581 58.200 0.146 0.000 1.024 877 S CB -0.436 62.820 63.200 0.094 0.000 0.861 877 S HN 0.470 nan 8.310 nan 0.000 0.456 878 K N -0.887 119.493 120.400 -0.033 0.000 2.097 878 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 878 K C 1.915 178.433 176.600 -0.136 0.000 1.050 878 K CA 1.332 57.574 56.287 -0.074 0.000 0.938 878 K CB -0.356 32.094 32.500 -0.082 0.000 0.718 878 K HN 0.467 nan 8.250 nan 0.000 0.442 879 F N 0.842 120.576 119.950 -0.360 0.000 2.102 879 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 879 F C 1.500 177.060 175.800 -0.399 0.000 1.105 879 F CA 1.528 59.242 58.000 -0.476 0.000 1.239 879 F CB -0.446 38.172 39.000 -0.636 0.000 0.991 879 F HN 0.048 nan 8.300 nan 0.000 0.474 880 Y N 0.276 120.482 120.300 -0.157 0.000 2.181 880 Y HA -0.252 4.297 4.550 -0.001 0.000 0.288 880 Y C 2.656 178.401 175.900 -0.258 0.000 1.146 880 Y CA 1.654 59.614 58.100 -0.234 0.000 1.164 880 Y CB -0.633 37.795 38.460 -0.053 0.000 0.982 880 Y HN 0.036 nan 8.280 nan 0.000 0.515 881 K N 0.545 120.917 120.400 -0.046 0.000 2.026 881 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 881 K C 1.982 178.494 176.600 -0.147 0.000 1.048 881 K CA 1.703 57.941 56.287 -0.082 0.000 0.929 881 K CB -0.218 32.249 32.500 -0.056 0.000 0.713 881 K HN 0.280 nan 8.250 nan 0.000 0.439 882 M N 0.564 120.028 119.600 -0.227 0.000 2.117 882 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 882 M C 2.022 178.228 176.300 -0.156 0.000 1.065 882 M CA 1.158 56.323 55.300 -0.225 0.000 1.114 882 M CB -0.237 32.116 32.600 -0.411 0.000 1.361 882 M HN 0.165 nan 8.290 nan 0.000 0.408 883 I N 0.531 120.913 120.570 -0.313 0.000 2.252 883 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 883 I C 2.117 178.175 176.117 -0.098 0.000 1.102 883 I CA 1.618 62.790 61.300 -0.213 0.000 1.385 883 I CB -1.177 36.556 38.000 -0.445 0.000 1.064 883 I HN 0.330 nan 8.210 nan 0.000 0.414 884 K N 0.634 120.949 120.400 -0.142 0.000 2.283 884 K HA -0.133 4.187 4.320 -0.001 0.000 0.202 884 K C 1.477 178.034 176.600 -0.072 0.000 1.048 884 K CA 0.923 57.137 56.287 -0.122 0.000 0.948 884 K CB -0.022 32.378 32.500 -0.168 0.000 0.742 884 K HN 0.440 nan 8.250 nan 0.000 0.458 885 E N -0.734 119.436 120.200 -0.050 0.000 2.474 885 E HA 0.045 4.394 4.350 -0.001 0.000 0.195 885 E C 0.603 177.218 176.600 0.025 0.000 1.039 885 E CA 0.195 56.584 56.400 -0.019 0.000 0.881 885 E CB 0.788 30.473 29.700 -0.025 0.000 0.970 885 E HN 0.461 nan 8.360 nan 0.000 0.486 886 G N 1.514 110.345 108.800 0.052 0.000 2.192 886 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.193 886 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.193 886 G C -0.117 174.839 174.900 0.094 0.000 0.999 886 G CA -0.535 44.610 45.100 0.075 0.000 0.659 886 G HN 0.281 nan 8.290 nan 0.000 0.503 887 F N 3.223 123.151 119.950 -0.037 0.000 2.538 887 F HA 0.654 5.181 4.527 -0.001 0.000 0.371 887 F C 0.622 176.406 175.800 -0.027 0.000 1.087 887 F CA -0.050 57.927 58.000 -0.037 0.000 1.250 887 F CB 0.525 39.477 39.000 -0.080 0.000 1.110 887 F HN 0.062 nan 8.300 nan 0.000 0.570 888 R N 6.161 126.260 120.500 -0.669 0.000 2.740 888 R HA 0.359 4.699 4.340 -0.001 0.000 0.273 888 R C -0.754 175.150 176.300 -0.660 0.000 0.998 888 R CA -1.095 54.710 56.100 -0.493 0.000 0.900 888 R CB 1.901 32.087 30.300 -0.190 0.000 1.223 888 R HN 0.747 nan 8.270 nan 0.000 0.466 889 M N 1.982 121.224 119.600 -0.597 0.000 2.245 889 M HA 0.215 4.695 4.480 -0.001 0.000 0.330 889 M C 0.469 176.761 176.300 -0.013 0.000 1.098 889 M CA 0.330 55.364 55.300 -0.444 0.000 1.172 889 M CB 0.361 32.443 32.600 -0.864 0.000 1.467 889 M HN 0.264 nan 8.290 nan 0.000 0.454 890 L N 0.074 121.328 121.223 0.052 0.000 2.472 890 L HA 0.330 4.670 4.340 -0.001 0.000 0.256 890 L C 0.650 177.534 176.870 0.024 0.000 1.111 890 L CA -0.588 54.307 54.840 0.092 0.000 0.800 890 L CB 1.167 43.212 42.059 -0.023 0.000 1.286 890 L HN 0.626 nan 8.230 nan 0.000 0.479 891 S N 0.462 115.786 115.700 -0.626 0.000 2.549 891 S HA 0.199 4.669 4.470 -0.001 0.000 0.283 891 S C -2.242 172.142 174.600 -0.360 0.000 1.320 891 S CA -1.106 56.585 58.200 -0.848 0.000 1.058 891 S CB 0.535 62.898 63.200 -1.395 0.000 0.882 891 S HN 0.204 nan 8.310 nan 0.000 0.498 892 P HA 0.092 nan 4.420 nan 0.000 0.269 892 P C 0.579 177.667 177.300 -0.353 0.000 1.215 892 P CA -0.160 62.688 63.100 -0.421 0.000 0.780 892 P CB 0.300 31.668 31.700 -0.553 0.000 0.898 893 E N 1.044 121.012 120.200 -0.388 0.000 2.265 893 E HA -0.242 4.108 4.350 -0.001 0.000 0.196 893 E C 0.381 176.786 176.600 -0.325 0.000 0.996 893 E CA 1.510 57.679 56.400 -0.385 0.000 0.832 893 E CB -0.590 28.821 29.700 -0.481 0.000 0.756 893 E HN 0.648 nan 8.360 nan 0.000 0.491 894 H N 0.173 119.163 119.070 -0.133 0.000 2.586 894 H HA 0.406 4.961 4.556 -0.001 0.000 0.273 894 H C 0.145 175.444 175.328 -0.048 0.000 0.997 894 H CA -0.249 55.776 56.048 -0.038 0.000 1.177 894 H CB 0.820 30.519 29.762 -0.105 0.000 1.471 894 H HN 0.193 nan 8.280 nan 0.000 0.538 895 A N 3.034 125.766 122.820 -0.146 0.000 2.409 895 A HA 0.219 4.538 4.320 -0.001 0.000 0.267 895 A C -2.034 175.326 177.584 -0.373 0.000 1.127 895 A CA -1.359 50.357 52.037 -0.536 0.000 0.795 895 A CB 0.047 18.704 19.000 -0.572 0.000 1.061 895 A HN 0.088 nan 8.150 nan 0.000 0.502 896 P HA 0.142 nan 4.420 nan 0.000 0.269 896 P C 0.912 178.107 177.300 -0.175 0.000 1.215 896 P CA 0.429 63.405 63.100 -0.206 0.000 0.780 896 P CB 0.896 32.501 31.700 -0.158 0.000 0.898 897 A N 2.910 125.678 122.820 -0.086 0.000 1.917 897 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 897 A C 1.991 179.556 177.584 -0.031 0.000 1.182 897 A CA 1.687 53.711 52.037 -0.021 0.000 0.633 897 A CB -1.136 17.858 19.000 -0.011 0.000 0.819 897 A HN 0.662 nan 8.150 nan 0.000 0.448 898 E N -1.092 119.069 120.200 -0.066 0.000 2.150 898 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 898 E C 1.934 178.477 176.600 -0.094 0.000 0.985 898 E CA 1.038 57.396 56.400 -0.069 0.000 0.814 898 E CB -0.199 29.469 29.700 -0.054 0.000 0.752 898 E HN 0.493 nan 8.360 nan 0.000 0.466 899 M N -0.263 119.250 119.600 -0.146 0.000 2.156 899 M HA -0.112 4.368 4.480 -0.001 0.000 0.264 899 M C 2.172 178.369 176.300 -0.173 0.000 1.067 899 M CA 1.149 56.334 55.300 -0.192 0.000 1.131 899 M CB -0.854 31.473 32.600 -0.455 0.000 1.368 899 M HN 0.150 nan 8.290 nan 0.000 0.416 900 Y N 2.043 122.164 120.300 -0.298 0.000 2.224 900 Y HA -0.228 4.322 4.550 -0.001 0.000 0.289 900 Y C 1.799 177.563 175.900 -0.227 0.000 1.146 900 Y CA 1.503 59.453 58.100 -0.250 0.000 1.182 900 Y CB -0.470 37.875 38.460 -0.192 0.000 0.983 900 Y HN 0.268 nan 8.280 nan 0.000 0.524 901 D N 0.172 120.409 120.400 -0.271 0.000 2.117 901 D HA -0.186 4.454 4.640 -0.001 0.000 0.197 901 D C 2.395 178.509 176.300 -0.310 0.000 0.987 901 D CA 1.735 55.538 54.000 -0.328 0.000 0.829 901 D CB -0.337 40.357 40.800 -0.177 0.000 0.961 901 D HN 0.440 nan 8.370 nan 0.000 0.460 902 I N 0.582 121.016 120.570 -0.225 0.000 2.179 902 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 902 I C 2.542 178.452 176.117 -0.345 0.000 1.088 902 I CA 0.822 62.009 61.300 -0.188 0.000 1.357 902 I CB -0.228 37.743 38.000 -0.048 0.000 1.051 902 I HN -0.026 nan 8.210 nan 0.000 0.409 903 M N 0.369 119.678 119.600 -0.486 0.000 2.088 903 M HA -0.291 4.188 4.480 -0.001 0.000 0.256 903 M C 2.316 177.863 176.300 -1.256 0.000 1.071 903 M CA 2.050 56.770 55.300 -0.966 0.000 1.097 903 M CB -0.551 31.493 32.600 -0.926 0.000 1.315 903 M HN 0.124 nan 8.290 nan 0.000 0.406 904 K N -0.327 119.567 120.400 -0.843 0.000 2.097 904 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 904 K C 2.037 178.430 176.600 -0.345 0.000 1.049 904 K CA 1.961 57.927 56.287 -0.535 0.000 0.933 904 K CB -0.488 31.719 32.500 -0.488 0.000 0.717 904 K HN 0.549 nan 8.250 nan 0.000 0.442 905 T N -1.185 113.174 114.554 -0.325 0.000 2.904 905 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 905 T C 2.257 176.852 174.700 -0.174 0.000 1.059 905 T CA 0.986 62.973 62.100 -0.189 0.000 1.137 905 T CB -0.707 68.073 68.868 -0.147 0.000 0.879 905 T HN 0.178 nan 8.240 nan 0.000 0.467 906 C N 0.128 119.240 119.300 -0.314 0.000 2.419 906 C HA 0.072 4.532 4.460 -0.001 0.000 0.283 906 C C 1.620 176.500 174.990 -0.183 0.000 1.373 906 C CA -0.418 58.451 59.018 -0.248 0.000 1.781 906 C CB -1.536 25.999 27.740 -0.342 0.000 1.886 906 C HN 0.688 nan 8.230 nan 0.000 0.520 907 W N 0.823 121.887 121.300 -0.394 0.000 3.223 907 W HA 0.306 4.966 4.660 -0.001 0.000 0.389 907 W C 0.528 176.956 176.519 -0.151 0.000 1.118 907 W CA -0.999 55.893 57.345 -0.755 0.000 1.902 907 W CB -1.121 27.812 29.460 -0.878 0.000 1.094 907 W HN 0.298 nan 8.180 nan 0.000 0.666 908 D N 0.463 120.968 120.400 0.174 0.000 2.455 908 D HA 0.112 4.752 4.640 -0.001 0.000 0.241 908 D C 1.392 177.873 176.300 0.302 0.000 1.138 908 D CA 0.464 54.573 54.000 0.182 0.000 0.877 908 D CB 1.865 42.725 40.800 0.100 0.000 1.187 908 D HN 0.063 nan 8.370 nan 0.000 0.451 909 A N 3.894 126.853 122.820 0.232 0.000 1.972 909 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 909 A C 1.034 178.701 177.584 0.138 0.000 1.169 909 A CA 0.919 53.075 52.037 0.200 0.000 0.635 909 A CB 0.008 19.075 19.000 0.113 0.000 0.810 909 A HN 0.588 nan 8.150 nan 0.000 0.446 910 D N -0.950 119.520 120.400 0.116 0.000 2.347 910 D HA 0.311 4.951 4.640 -0.001 0.000 0.235 910 D C -1.903 174.464 176.300 0.112 0.000 1.149 910 D CA -2.306 51.747 54.000 0.088 0.000 0.850 910 D CB 1.293 42.130 40.800 0.061 0.000 1.061 910 D HN -0.016 nan 8.370 nan 0.000 0.487 911 P HA -0.097 nan 4.420 nan 0.000 0.218 911 P C 1.534 178.900 177.300 0.110 0.000 1.148 911 P CA 0.867 64.047 63.100 0.135 0.000 0.822 911 P CB 0.237 32.009 31.700 0.121 0.000 0.784 912 L N -1.007 120.267 121.223 0.085 0.000 2.275 912 L HA -0.090 4.250 4.340 -0.001 0.000 0.215 912 L C 1.970 178.870 176.870 0.050 0.000 1.119 912 L CA 1.342 56.222 54.840 0.067 0.000 0.790 912 L CB -0.693 41.398 42.059 0.054 0.000 0.919 912 L HN -0.004 nan 8.230 nan 0.000 0.443 913 K N -0.083 120.348 120.400 0.052 0.000 2.393 913 K HA 0.107 4.427 4.320 -0.001 0.000 0.193 913 K C 0.432 177.047 176.600 0.025 0.000 1.026 913 K CA -0.120 56.187 56.287 0.033 0.000 1.064 913 K CB 0.276 32.795 32.500 0.032 0.000 0.833 913 K HN 0.257 nan 8.250 nan 0.000 0.521 914 R N 2.313 122.839 120.500 0.044 0.000 2.643 914 R HA 0.083 4.423 4.340 -0.001 0.000 0.270 914 R C -2.283 174.005 176.300 -0.019 0.000 1.061 914 R CA -1.454 54.658 56.100 0.020 0.000 1.107 914 R CB -0.117 30.223 30.300 0.067 0.000 0.999 914 R HN -0.000 nan 8.270 nan 0.000 0.460 915 P HA -0.013 nan 4.420 nan 0.000 0.272 915 P C -0.327 176.894 177.300 -0.132 0.000 1.223 915 P CA -0.272 62.782 63.100 -0.077 0.000 0.784 915 P CB 0.698 32.351 31.700 -0.079 0.000 0.923 916 T N -1.321 113.169 114.554 -0.107 0.000 2.849 916 T HA 0.208 4.558 4.350 -0.001 0.000 0.284 916 T C 1.085 175.683 174.700 -0.170 0.000 1.004 916 T CA -0.259 61.757 62.100 -0.140 0.000 1.021 916 T CB 0.007 68.841 68.868 -0.058 0.000 1.013 916 T HN 0.092 nan 8.240 nan 0.000 0.527 917 F N 0.439 120.361 119.950 -0.047 0.000 2.216 917 F HA 0.095 4.621 4.527 -0.001 0.000 0.300 917 F C 2.570 178.331 175.800 -0.065 0.000 1.085 917 F CA 1.235 59.175 58.000 -0.099 0.000 1.326 917 F CB -0.514 38.417 39.000 -0.115 0.000 1.027 917 F HN 0.673 nan 8.300 nan 0.000 0.497 918 K N 0.342 120.816 120.400 0.124 0.000 2.063 918 K HA -0.241 4.079 4.320 -0.001 0.000 0.208 918 K C 1.987 178.623 176.600 0.060 0.000 1.048 918 K CA 1.769 58.102 56.287 0.076 0.000 0.928 918 K CB -0.184 32.339 32.500 0.038 0.000 0.713 918 K HN 0.327 nan 8.250 nan 0.000 0.442 919 Q N 0.219 120.036 119.800 0.028 0.000 2.119 919 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 919 Q C 2.183 178.201 176.000 0.030 0.000 0.972 919 Q CA 1.432 57.246 55.803 0.017 0.000 0.847 919 Q CB -0.038 28.695 28.738 -0.010 0.000 0.903 919 Q HN 0.392 nan 8.270 nan 0.000 0.433 920 I N -0.021 120.568 120.570 0.031 0.000 2.226 920 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 920 I C 2.161 178.349 176.117 0.118 0.000 1.100 920 I CA 0.803 62.140 61.300 0.060 0.000 1.374 920 I CB -0.249 37.770 38.000 0.032 0.000 1.057 920 I HN 0.042 nan 8.210 nan 0.000 0.413 921 V N 0.550 120.548 119.914 0.140 0.000 2.332 921 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 921 V C 2.423 178.616 176.094 0.165 0.000 1.055 921 V CA 1.899 64.323 62.300 0.207 0.000 1.038 921 V CB -0.761 31.177 31.823 0.191 0.000 0.651 921 V HN 0.491 nan 8.190 nan 0.000 0.450 922 Q N -0.549 119.313 119.800 0.104 0.000 2.084 922 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 922 Q C 2.319 178.343 176.000 0.040 0.000 0.978 922 Q CA 1.525 57.368 55.803 0.067 0.000 0.844 922 Q CB -0.249 28.517 28.738 0.046 0.000 0.898 922 Q HN 0.547 nan 8.270 nan 0.000 0.426 923 L N 0.183 121.431 121.223 0.041 0.000 2.017 923 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 923 L C 2.299 179.176 176.870 0.012 0.000 1.073 923 L CA 1.063 55.916 54.840 0.022 0.000 0.745 923 L CB -0.348 41.725 42.059 0.024 0.000 0.894 923 L HN 0.265 nan 8.230 nan 0.000 0.432 924 I N -0.468 120.124 120.570 0.036 0.000 2.315 924 I HA -0.237 3.933 4.170 -0.001 0.000 0.248 924 I C 2.315 178.343 176.117 -0.147 0.000 1.117 924 I CA 1.151 62.445 61.300 -0.010 0.000 1.404 924 I CB -0.244 37.807 38.000 0.084 0.000 1.071 924 I HN 0.289 nan 8.210 nan 0.000 0.419 925 E N 0.757 120.876 120.200 -0.135 0.000 2.204 925 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 925 E C 2.051 178.594 176.600 -0.094 0.000 0.989 925 E CA 0.797 57.092 56.400 -0.174 0.000 0.824 925 E CB -0.013 29.660 29.700 -0.045 0.000 0.756 925 E HN 0.373 nan 8.360 nan 0.000 0.477 926 K N 1.184 121.554 120.400 -0.051 0.000 2.097 926 K HA -0.178 4.142 4.320 -0.001 0.000 0.205 926 K C 2.097 178.670 176.600 -0.045 0.000 1.050 926 K CA 1.151 57.417 56.287 -0.035 0.000 0.938 926 K CB 0.152 32.641 32.500 -0.019 0.000 0.718 926 K HN 0.058 nan 8.250 nan 0.000 0.442 927 Q N 0.370 120.138 119.800 -0.053 0.000 2.061 927 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 927 Q C 2.164 178.127 176.000 -0.063 0.000 0.984 927 Q CA 1.868 57.641 55.803 -0.050 0.000 0.846 927 Q CB -0.167 28.545 28.738 -0.043 0.000 0.902 927 Q HN 0.389 nan 8.270 nan 0.000 0.421 928 I N 0.892 121.400 120.570 -0.103 0.000 2.226 928 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 928 I C 2.681 178.759 176.117 -0.065 0.000 1.100 928 I CA 1.357 62.594 61.300 -0.105 0.000 1.374 928 I CB -0.473 37.415 38.000 -0.186 0.000 1.057 928 I HN 0.247 nan 8.210 nan 0.000 0.413 929 S N 0.552 116.217 115.700 -0.058 0.000 2.382 929 S HA -0.195 4.275 4.470 -0.001 0.000 0.228 929 S C 1.757 176.341 174.600 -0.026 0.000 1.027 929 S CA 1.166 59.345 58.200 -0.034 0.000 0.991 929 S CB -0.526 62.658 63.200 -0.026 0.000 0.823 929 S HN 0.507 nan 8.310 nan 0.000 0.469 930 E N 1.311 121.493 120.200 -0.028 0.000 2.274 930 E HA 0.069 4.418 4.350 -0.001 0.000 0.194 930 E C 1.267 177.854 176.600 -0.022 0.000 0.996 930 E CA 0.442 56.829 56.400 -0.022 0.000 0.840 930 E CB -0.024 29.663 29.700 -0.022 0.000 0.772 930 E HN 0.519 nan 8.360 nan 0.000 0.491 931 S N 0.000 115.684 115.700 -0.026 0.000 2.498 931 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 931 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 931 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 931 S HN 0.000 nan 8.310 nan 0.000 0.517