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 1j1c_1_B DATA FIRST_RESID 523 DATA SEQUENCE FGSMKVSRDK DGSKVTTVVA TPGQGPDRPQ EVSYTDTKVI GNGSFGVVYQ DATA SEQUENCE AKLCDSGELV AIKKVLQDKR FKNRELQIMR KLDHCNIVRL RYFFYSSGEK DATA SEQUENCE KDEVYLNLVL DYVPETVYRV ARHYSRAKQT LPVIYVKLYM YQLFRSLAYI DATA SEQUENCE HSFGICHRDI KPQNLLLDPD TAVLKLCDFG SAKQLVRGEP NVSYICSRYY DATA SEQUENCE RAPELIFGAT DYTSSIDVWS AGCVLAELLL GQPIFPGDSG VDQLVEIIKV DATA SEQUENCE LGTPTREQIR EMNPNYTEFK FPQIKAHPWT KVFRPRTPPE AIALCSRLLE DATA SEQUENCE YTPTARLTPL EACAHSFFDE LRDPNVKLPN GRDTPALFNF TTQELSSNPP DATA SEQUENCE LATILIPPHA RIQA 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 523 F HA 0.000 nan 4.527 nan 0.000 0.279 523 F C 0.000 175.839 175.800 0.065 0.000 0.967 523 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 523 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 524 G N 0.887 109.837 108.800 0.249 0.000 3.176 524 G HA2 0.896 4.846 3.960 -0.016 0.000 0.272 524 G HA3 0.896 4.846 3.960 -0.016 0.000 0.272 524 G C -1.256 173.723 174.900 0.133 0.000 1.349 524 G CA -0.618 44.562 45.100 0.134 0.000 0.953 524 G HN 1.256 nan 8.290 nan 0.000 0.559 525 S N -1.740 114.009 115.700 0.081 0.000 2.625 525 S HA 0.773 5.233 4.470 -0.016 0.000 0.271 525 S C -0.624 173.975 174.600 -0.001 0.000 1.161 525 S CA -0.802 57.430 58.200 0.054 0.000 0.820 525 S CB 1.694 64.902 63.200 0.012 0.000 1.137 525 S HN 0.678 nan 8.310 nan 0.000 0.470 526 M N 0.625 120.212 119.600 -0.021 0.000 2.821 526 M HA 0.638 5.109 4.480 -0.016 0.000 0.294 526 M C -1.032 175.209 176.300 -0.099 0.000 1.195 526 M CA -0.841 54.402 55.300 -0.095 0.000 0.784 526 M CB 1.778 34.322 32.600 -0.094 0.000 1.755 526 M HN 0.502 nan 8.290 nan 0.000 0.477 527 K N 1.512 121.827 120.400 -0.141 0.000 2.668 527 K HA 0.524 4.834 4.320 -0.016 0.000 0.246 527 K C -1.779 174.734 176.600 -0.146 0.000 0.976 527 K CA -0.394 55.819 56.287 -0.123 0.000 0.902 527 K CB 2.331 34.758 32.500 -0.121 0.000 1.172 527 K HN 0.450 nan 8.250 nan 0.000 0.452 528 V N 1.914 121.759 119.914 -0.115 0.000 2.539 528 V HA 0.474 4.584 4.120 -0.016 0.000 0.292 528 V C 0.462 176.500 176.094 -0.093 0.000 1.045 528 V CA -0.317 61.912 62.300 -0.117 0.000 0.945 528 V CB 1.358 33.127 31.823 -0.090 0.000 0.993 528 V HN 0.996 nan 8.190 nan 0.000 0.464 529 S N 4.135 119.777 115.700 -0.096 0.000 2.843 529 S HA 0.706 5.166 4.470 -0.016 0.000 0.301 529 S C -0.919 173.641 174.600 -0.066 0.000 1.206 529 S CA -1.175 56.981 58.200 -0.074 0.000 0.875 529 S CB 1.985 65.139 63.200 -0.075 0.000 1.248 529 S HN 0.553 nan 8.310 nan 0.000 0.555 530 R N 0.408 120.876 120.500 -0.054 0.000 2.472 530 R HA 0.355 4.686 4.340 -0.016 0.000 0.294 530 R C -0.610 175.666 176.300 -0.041 0.000 1.243 530 R CA -0.427 55.647 56.100 -0.044 0.000 1.023 530 R CB 0.934 31.214 30.300 -0.033 0.000 1.157 530 R HN 0.654 nan 8.270 nan 0.000 0.530 531 D N 2.532 122.906 120.400 -0.044 0.000 2.177 531 D HA -0.212 4.418 4.640 -0.016 0.000 0.189 531 D C -0.033 176.250 176.300 -0.029 0.000 1.002 531 D CA 2.037 56.014 54.000 -0.038 0.000 0.845 531 D CB 0.326 41.104 40.800 -0.037 0.000 0.960 531 D HN 0.516 nan 8.370 nan 0.000 0.447 532 K N -2.748 117.638 120.400 -0.024 0.000 2.639 532 K HA 0.259 4.569 4.320 -0.016 0.000 0.279 532 K C -1.203 175.388 176.600 -0.015 0.000 0.976 532 K CA -0.455 55.820 56.287 -0.019 0.000 0.861 532 K CB 1.296 33.786 32.500 -0.016 0.000 1.436 532 K HN -0.117 nan 8.250 nan 0.000 0.400 533 D N 0.331 120.723 120.400 -0.013 0.000 3.090 533 D HA -0.197 4.433 4.640 -0.016 0.000 0.215 533 D C 0.802 177.095 176.300 -0.011 0.000 1.140 533 D CA 1.764 55.758 54.000 -0.010 0.000 0.937 533 D CB -1.337 39.459 40.800 -0.008 0.000 1.108 533 D HN 1.364 nan 8.370 nan 0.000 0.420 534 G N 0.155 108.947 108.800 -0.014 0.000 2.176 534 G HA2 -0.333 3.617 3.960 -0.016 0.000 0.253 534 G HA3 -0.333 3.617 3.960 -0.016 0.000 0.253 534 G C 0.318 175.208 174.900 -0.016 0.000 0.979 534 G CA 0.696 45.788 45.100 -0.014 0.000 0.641 534 G HN 0.759 nan 8.290 nan 0.000 0.530 535 S N 0.635 116.325 115.700 -0.017 0.000 2.555 535 S HA 0.307 4.768 4.470 -0.016 0.000 0.293 535 S C 0.769 175.351 174.600 -0.029 0.000 1.248 535 S CA 0.505 58.694 58.200 -0.018 0.000 1.096 535 S CB 0.297 63.487 63.200 -0.017 0.000 0.881 535 S HN 0.564 nan 8.310 nan 0.000 0.498 536 K N 4.630 125.012 120.400 -0.029 0.000 2.339 536 K HA 0.317 4.627 4.320 -0.016 0.000 0.286 536 K C -1.095 175.465 176.600 -0.067 0.000 1.050 536 K CA -0.391 55.868 56.287 -0.046 0.000 0.956 536 K CB 0.480 32.957 32.500 -0.038 0.000 0.990 536 K HN 0.416 nan 8.250 nan 0.000 0.475 537 V N 3.929 123.783 119.914 -0.102 0.000 2.487 537 V HA 0.238 4.348 4.120 -0.016 0.000 0.298 537 V C -0.514 175.433 176.094 -0.245 0.000 1.028 537 V CA -0.778 61.429 62.300 -0.156 0.000 0.860 537 V CB 2.021 33.768 31.823 -0.127 0.000 0.991 537 V HN 0.850 nan 8.190 nan 0.000 0.427 538 T N 3.312 117.603 114.554 -0.438 0.000 2.758 538 T HA 0.461 4.802 4.350 -0.016 0.000 0.285 538 T C -0.038 174.269 174.700 -0.655 0.000 0.981 538 T CA -0.261 61.493 62.100 -0.576 0.000 0.965 538 T CB 1.145 69.528 68.868 -0.808 0.000 0.927 538 T HN 0.667 nan 8.240 nan 0.000 0.448 539 T N 3.433 117.737 114.554 -0.417 0.000 2.792 539 T HA 0.668 5.008 4.350 -0.016 0.000 0.280 539 T C -0.010 174.486 174.700 -0.341 0.000 0.990 539 T CA -0.636 61.254 62.100 -0.349 0.000 0.960 539 T CB 1.070 69.799 68.868 -0.233 0.000 0.939 539 T HN 0.585 nan 8.240 nan 0.000 0.439 540 V N 0.693 120.375 119.914 -0.386 0.000 3.141 540 V HA 0.877 4.988 4.120 -0.016 0.000 0.312 540 V C -0.915 174.962 176.094 -0.361 0.000 1.157 540 V CA -0.979 61.057 62.300 -0.440 0.000 1.041 540 V CB 2.062 33.367 31.823 -0.864 0.000 1.071 540 V HN 0.522 nan 8.190 nan 0.000 0.441 541 V N 2.194 121.932 119.914 -0.294 0.000 2.313 541 V HA 0.831 4.942 4.120 -0.016 0.000 0.278 541 V C 0.547 176.527 176.094 -0.191 0.000 1.017 541 V CA 0.329 62.501 62.300 -0.215 0.000 0.823 541 V CB 0.685 32.426 31.823 -0.137 0.000 1.010 541 V HN 1.385 nan 8.190 nan 0.000 0.443 542 A N 3.706 126.380 122.820 -0.242 0.000 2.311 542 A HA 0.846 5.156 4.320 -0.016 0.000 0.334 542 A C 0.133 177.591 177.584 -0.210 0.000 1.139 542 A CA -0.529 51.402 52.037 -0.176 0.000 0.830 542 A CB 1.238 20.123 19.000 -0.192 0.000 1.234 542 A HN 0.612 nan 8.150 nan 0.000 0.483 543 T N 3.516 117.868 114.554 -0.336 0.000 2.767 543 T HA 0.482 4.822 4.350 -0.016 0.000 0.288 543 T C -2.583 172.031 174.700 -0.144 0.000 0.963 543 T CA -0.769 61.112 62.100 -0.365 0.000 1.019 543 T CB 0.882 69.298 68.868 -0.752 0.000 0.923 543 T HN 0.398 nan 8.240 nan 0.000 0.468 544 P HA 0.063 nan 4.420 nan 0.000 0.264 544 P C 1.125 178.576 177.300 0.252 0.000 1.183 544 P CA 0.125 63.353 63.100 0.213 0.000 0.763 544 P CB 0.411 32.202 31.700 0.151 0.000 0.807 545 G N 2.090 111.039 108.800 0.247 0.000 2.402 545 G HA2 -0.252 3.699 3.960 -0.016 0.000 0.216 545 G HA3 -0.252 3.699 3.960 -0.016 0.000 0.216 545 G C 1.309 176.304 174.900 0.159 0.000 1.162 545 G CA 1.006 46.254 45.100 0.246 0.000 0.777 545 G HN 0.496 nan 8.290 nan 0.000 0.539 546 Q N -0.448 119.414 119.800 0.103 0.000 2.511 546 Q HA 0.331 4.661 4.340 -0.016 0.000 0.236 546 Q C 1.692 177.738 176.000 0.077 0.000 0.893 546 Q CA 0.632 56.478 55.803 0.071 0.000 0.947 546 Q CB -0.046 28.716 28.738 0.039 0.000 1.110 546 Q HN 0.351 nan 8.270 nan 0.000 0.591 547 G N 1.490 110.338 108.800 0.080 0.000 2.647 547 G HA2 0.249 4.200 3.960 -0.016 0.000 0.271 547 G HA3 0.249 4.200 3.960 -0.016 0.000 0.271 547 G C -2.067 172.880 174.900 0.079 0.000 1.300 547 G CA -0.618 44.525 45.100 0.072 0.000 0.997 547 G HN 0.278 nan 8.290 nan 0.000 0.533 548 P HA 0.118 nan 4.420 nan 0.000 0.272 548 P C -0.525 176.815 177.300 0.067 0.000 1.230 548 P CA -0.419 62.719 63.100 0.063 0.000 0.788 548 P CB 0.702 32.431 31.700 0.049 0.000 0.949 549 D N 1.773 122.214 120.400 0.068 0.000 2.542 549 D HA -0.019 4.611 4.640 -0.016 0.000 0.242 549 D C -0.259 176.061 176.300 0.033 0.000 1.207 549 D CA 0.356 54.392 54.000 0.059 0.000 1.172 549 D CB -0.700 40.143 40.800 0.071 0.000 1.126 549 D HN 0.167 nan 8.370 nan 0.000 0.500 550 R N 3.737 124.253 120.500 0.025 0.000 2.312 550 R HA 0.308 4.638 4.340 -0.016 0.000 0.310 550 R C -2.329 173.963 176.300 -0.012 0.000 1.064 550 R CA -1.794 54.312 56.100 0.010 0.000 0.983 550 R CB 1.493 31.804 30.300 0.017 0.000 1.139 550 R HN 0.221 nan 8.270 nan 0.000 0.536 551 P HA -0.089 nan 4.420 nan 0.000 0.266 551 P C -1.043 176.210 177.300 -0.077 0.000 1.195 551 P CA 0.212 63.272 63.100 -0.066 0.000 0.768 551 P CB 0.638 32.299 31.700 -0.064 0.000 0.838 552 Q N 0.248 119.974 119.800 -0.124 0.000 2.423 552 Q HA 0.520 4.850 4.340 -0.016 0.000 0.278 552 Q C -0.838 175.040 176.000 -0.204 0.000 1.097 552 Q CA -1.044 54.676 55.803 -0.138 0.000 0.809 552 Q CB 2.081 30.745 28.738 -0.123 0.000 1.391 552 Q HN 0.311 nan 8.270 nan 0.000 0.428 553 E N 1.070 121.169 120.200 -0.169 0.000 2.289 553 E HA 0.370 4.710 4.350 -0.016 0.000 0.278 553 E C -1.240 175.232 176.600 -0.213 0.000 1.032 553 E CA -0.466 55.822 56.400 -0.186 0.000 0.854 553 E CB 1.309 30.927 29.700 -0.136 0.000 1.046 553 E HN 0.377 nan 8.360 nan 0.000 0.409 554 V N 3.067 122.827 119.914 -0.257 0.000 2.531 554 V HA 0.327 4.437 4.120 -0.016 0.000 0.301 554 V C -0.532 175.468 176.094 -0.157 0.000 1.034 554 V CA -0.735 61.442 62.300 -0.206 0.000 0.865 554 V CB 2.028 33.666 31.823 -0.308 0.000 0.995 554 V HN 0.575 nan 8.190 nan 0.000 0.424 555 S N 4.137 119.784 115.700 -0.089 0.000 2.502 555 S HA 0.868 5.328 4.470 -0.016 0.000 0.304 555 S C -1.158 173.429 174.600 -0.023 0.000 1.097 555 S CA -0.594 57.509 58.200 -0.163 0.000 1.045 555 S CB 1.362 64.478 63.200 -0.140 0.000 1.019 555 S HN 0.764 nan 8.310 nan 0.000 0.481 556 Y N -0.738 119.528 120.300 -0.056 0.000 2.615 556 Y HA 0.868 5.409 4.550 -0.016 0.000 0.341 556 Y C -0.173 175.706 175.900 -0.036 0.000 1.089 556 Y CA -1.121 56.962 58.100 -0.029 0.000 1.049 556 Y CB 0.924 39.383 38.460 -0.002 0.000 1.296 556 Y HN 0.625 nan 8.280 nan 0.000 0.470 557 T N -2.770 111.910 114.554 0.209 0.000 2.716 557 T HA 0.380 4.720 4.350 -0.016 0.000 0.286 557 T C -1.006 173.762 174.700 0.113 0.000 1.052 557 T CA -0.543 61.623 62.100 0.111 0.000 1.024 557 T CB 1.286 70.174 68.868 0.034 0.000 1.349 557 T HN 0.779 nan 8.240 nan 0.000 0.525 558 D N 0.455 120.892 120.400 0.061 0.000 2.697 558 D HA -0.119 4.512 4.640 -0.016 0.000 0.235 558 D C -0.524 175.805 176.300 0.049 0.000 1.167 558 D CA 0.921 54.946 54.000 0.040 0.000 0.656 558 D CB -1.694 39.116 40.800 0.017 0.000 1.025 558 D HN 0.689 nan 8.370 nan 0.000 0.419 559 T N 1.525 116.121 114.554 0.070 0.000 2.752 559 T HA 0.254 4.595 4.350 -0.016 0.000 0.295 559 T C 0.745 175.508 174.700 0.104 0.000 0.923 559 T CA -0.159 61.981 62.100 0.066 0.000 1.112 559 T CB 0.842 69.720 68.868 0.016 0.000 0.884 559 T HN 0.201 nan 8.240 nan 0.000 0.525 560 K N 1.977 122.461 120.400 0.140 0.000 2.427 560 K HA 0.544 4.854 4.320 -0.016 0.000 0.252 560 K C -0.998 175.712 176.600 0.184 0.000 0.931 560 K CA -0.989 55.388 56.287 0.149 0.000 0.793 560 K CB 1.409 33.952 32.500 0.071 0.000 1.211 560 K HN 0.169 nan 8.250 nan 0.000 0.426 561 V N 3.940 123.940 119.914 0.144 0.000 2.599 561 V HA 0.002 4.112 4.120 -0.016 0.000 0.300 561 V C 1.126 177.213 176.094 -0.011 0.000 1.034 561 V CA 0.160 62.446 62.300 -0.022 0.000 1.115 561 V CB -0.031 31.733 31.823 -0.099 0.000 0.934 561 V HN 0.903 nan 8.190 nan 0.000 0.485 562 I N 1.281 121.832 120.570 -0.032 0.000 4.160 562 I HA 0.770 4.931 4.170 -0.016 0.000 0.325 562 I C 0.459 176.562 176.117 -0.024 0.000 1.455 562 I CA -0.017 61.292 61.300 0.015 0.000 1.142 562 I CB 0.666 38.726 38.000 0.100 0.000 1.262 562 I HN 0.654 nan 8.210 nan 0.000 0.483 563 G N 0.680 109.429 108.800 -0.085 0.000 2.451 563 G HA2 0.489 4.440 3.960 -0.016 0.000 0.292 563 G HA3 0.489 4.440 3.960 -0.016 0.000 0.292 563 G C -2.304 172.513 174.900 -0.138 0.000 1.427 563 G CA -0.805 44.236 45.100 -0.099 0.000 0.792 563 G HN 0.220 nan 8.290 nan 0.000 0.498 564 N N -1.600 117.025 118.700 -0.125 0.000 2.846 564 N HA 0.588 5.319 4.740 -0.016 0.000 0.248 564 N C -0.312 175.120 175.510 -0.131 0.000 1.097 564 N CA -0.005 52.970 53.050 -0.125 0.000 1.013 564 N CB 1.977 40.399 38.487 -0.108 0.000 1.686 564 N HN 1.053 nan 8.380 nan 0.000 0.520 565 G N -0.650 108.071 108.800 -0.132 0.000 2.733 565 G HA2 0.346 4.297 3.960 -0.016 0.000 0.288 565 G HA3 0.346 4.297 3.960 -0.016 0.000 0.288 565 G C 0.417 175.198 174.900 -0.198 0.000 1.373 565 G CA -0.495 44.479 45.100 -0.211 0.000 0.895 565 G HN 0.522 nan 8.290 nan 0.000 0.479 566 S N -0.784 114.710 115.700 -0.345 0.000 2.469 566 S HA -0.043 4.418 4.470 -0.016 0.000 0.238 566 S C 1.576 176.213 174.600 0.060 0.000 0.998 566 S CA 1.051 59.135 58.200 -0.193 0.000 0.957 566 S CB -0.372 62.678 63.200 -0.249 0.000 0.764 566 S HN 0.470 nan 8.310 nan 0.000 0.514 567 F N 1.665 121.625 119.950 0.016 0.000 2.374 567 F HA 0.415 4.932 4.527 -0.017 0.000 0.291 567 F C 1.776 177.614 175.800 0.063 0.000 1.084 567 F CA -0.155 57.865 58.000 0.034 0.000 1.413 567 F CB 0.099 39.113 39.000 0.024 0.000 1.099 567 F HN 0.475 nan 8.300 nan 0.000 0.534 568 G N -0.216 108.702 108.800 0.197 0.000 2.510 568 G HA2 0.453 4.403 3.960 -0.016 0.000 0.277 568 G HA3 0.453 4.403 3.960 -0.016 0.000 0.277 568 G C -1.982 172.927 174.900 0.015 0.000 1.223 568 G CA -0.493 44.696 45.100 0.148 0.000 0.887 568 G HN -0.216 nan 8.290 nan 0.000 0.485 569 V N 0.022 119.908 119.914 -0.046 0.000 2.789 569 V HA 0.643 4.753 4.120 -0.016 0.000 0.311 569 V C -0.432 175.469 176.094 -0.323 0.000 1.073 569 V CA -0.711 61.437 62.300 -0.254 0.000 0.921 569 V CB 1.787 33.329 31.823 -0.468 0.000 1.009 569 V HN 0.651 nan 8.190 nan 0.000 0.426 570 V N 4.644 124.369 119.914 -0.316 0.000 2.347 570 V HA 0.490 4.601 4.120 -0.016 0.000 0.280 570 V C -0.844 175.106 176.094 -0.240 0.000 1.021 570 V CA -0.596 61.599 62.300 -0.176 0.000 0.847 570 V CB 0.812 32.594 31.823 -0.068 0.000 0.990 570 V HN 0.741 nan 8.190 nan 0.000 0.444 571 Y N 2.120 122.426 120.300 0.009 0.000 2.534 571 Y HA 0.564 5.105 4.550 -0.016 0.000 0.329 571 Y C 0.382 176.281 175.900 -0.001 0.000 1.154 571 Y CA -0.699 57.401 58.100 0.001 0.000 1.192 571 Y CB 1.227 39.678 38.460 -0.016 0.000 1.275 571 Y HN 0.483 nan 8.280 nan 0.000 0.491 572 Q N 1.356 121.254 119.800 0.163 0.000 2.312 572 Q HA 0.796 5.126 4.340 -0.016 0.000 0.263 572 Q C -1.594 174.398 176.000 -0.013 0.000 0.995 572 Q CA -0.806 55.011 55.803 0.024 0.000 0.853 572 Q CB 1.682 30.371 28.738 -0.082 0.000 1.300 572 Q HN 0.856 nan 8.270 nan 0.000 0.448 573 A N 3.646 126.422 122.820 -0.073 0.000 2.556 573 A HA 0.587 4.897 4.320 -0.016 0.000 0.294 573 A C -1.653 175.905 177.584 -0.043 0.000 1.091 573 A CA -0.756 51.242 52.037 -0.065 0.000 0.704 573 A CB 1.925 20.787 19.000 -0.231 0.000 1.300 573 A HN 0.654 nan 8.150 nan 0.000 0.406 574 K N 1.892 122.308 120.400 0.026 0.000 2.274 574 K HA 0.559 4.869 4.320 -0.016 0.000 0.262 574 K C -1.126 175.535 176.600 0.101 0.000 0.961 574 K CA -0.507 55.799 56.287 0.032 0.000 0.833 574 K CB 0.800 33.308 32.500 0.014 0.000 1.102 574 K HN 0.713 nan 8.250 nan 0.000 0.436 575 L N 4.670 125.949 121.223 0.093 0.000 2.418 575 L HA 0.012 4.343 4.340 -0.016 0.000 0.274 575 L C 1.588 178.505 176.870 0.078 0.000 1.135 575 L CA -0.677 54.235 54.840 0.121 0.000 0.870 575 L CB 0.636 42.764 42.059 0.116 0.000 1.154 575 L HN 0.923 nan 8.230 nan 0.000 0.462 576 C N 1.877 121.218 119.300 0.068 0.000 2.391 576 C HA -0.198 4.252 4.460 -0.016 0.000 0.276 576 C C 2.155 177.156 174.990 0.019 0.000 1.217 576 C CA 0.910 59.945 59.018 0.027 0.000 1.766 576 C CB -0.579 27.159 27.740 -0.004 0.000 2.046 576 C HN 0.866 nan 8.230 nan 0.000 0.475 577 D N 0.026 120.440 120.400 0.023 0.000 2.320 577 D HA -0.040 4.590 4.640 -0.016 0.000 0.228 577 D C 2.329 178.644 176.300 0.025 0.000 0.978 577 D CA 1.662 55.673 54.000 0.018 0.000 0.905 577 D CB -0.599 40.209 40.800 0.014 0.000 1.051 577 D HN 0.570 nan 8.370 nan 0.000 0.471 578 S N -0.090 115.632 115.700 0.036 0.000 2.423 578 S HA 0.024 4.484 4.470 -0.016 0.000 0.231 578 S C 1.915 176.535 174.600 0.032 0.000 1.014 578 S CA 1.462 59.684 58.200 0.037 0.000 0.965 578 S CB -0.153 63.076 63.200 0.049 0.000 0.785 578 S HN 0.379 nan 8.310 nan 0.000 0.495 579 G N 0.734 109.554 108.800 0.034 0.000 2.184 579 G HA2 -0.309 3.641 3.960 -0.016 0.000 0.264 579 G HA3 -0.309 3.641 3.960 -0.016 0.000 0.264 579 G C -0.109 174.806 174.900 0.025 0.000 0.975 579 G CA 0.368 45.483 45.100 0.025 0.000 0.642 579 G HN 0.650 nan 8.290 nan 0.000 0.536 580 E N -0.097 120.126 120.200 0.037 0.000 2.413 580 E HA 0.404 4.744 4.350 -0.016 0.000 0.263 580 E C 0.714 177.331 176.600 0.028 0.000 1.015 580 E CA -0.163 56.261 56.400 0.040 0.000 0.916 580 E CB 0.323 30.056 29.700 0.055 0.000 0.947 580 E HN 0.378 nan 8.360 nan 0.000 0.440 581 L N 3.710 124.941 121.223 0.013 0.000 2.357 581 L HA 0.472 4.803 4.340 -0.016 0.000 0.273 581 L C -0.159 176.735 176.870 0.040 0.000 1.080 581 L CA -0.584 54.223 54.840 -0.055 0.000 0.803 581 L CB 1.270 43.196 42.059 -0.221 0.000 1.174 581 L HN 0.379 nan 8.230 nan 0.000 0.443 582 V N -0.390 119.538 119.914 0.023 0.000 3.202 582 V HA 0.955 5.066 4.120 -0.016 0.000 0.306 582 V C -0.921 175.244 176.094 0.119 0.000 1.283 582 V CA -0.816 61.548 62.300 0.107 0.000 1.065 582 V CB 1.769 33.631 31.823 0.065 0.000 1.079 582 V HN 0.796 nan 8.190 nan 0.000 0.448 583 A N 1.407 124.317 122.820 0.151 0.000 2.355 583 A HA 0.947 5.257 4.320 -0.016 0.000 0.324 583 A C -0.819 176.819 177.584 0.090 0.000 1.117 583 A CA -0.748 51.380 52.037 0.152 0.000 0.785 583 A CB 1.248 20.357 19.000 0.181 0.000 1.254 583 A HN 1.002 nan 8.150 nan 0.000 0.453 584 I N 1.913 122.546 120.570 0.104 0.000 2.448 584 I HA 0.267 4.427 4.170 -0.016 0.000 0.281 584 I C -0.001 176.196 176.117 0.134 0.000 1.027 584 I CA -0.309 61.049 61.300 0.097 0.000 1.111 584 I CB 1.658 39.696 38.000 0.063 0.000 1.236 584 I HN 0.681 nan 8.210 nan 0.000 0.452 585 K N 7.156 127.598 120.400 0.071 0.000 2.284 585 K HA 0.243 4.554 4.320 -0.016 0.000 0.287 585 K C -0.327 176.310 176.600 0.062 0.000 1.081 585 K CA -0.439 55.884 56.287 0.060 0.000 0.910 585 K CB 0.677 33.205 32.500 0.047 0.000 1.088 585 K HN 0.428 nan 8.250 nan 0.000 0.478 586 K N 4.017 124.484 120.400 0.112 0.000 2.234 586 K HA 0.268 4.579 4.320 -0.016 0.000 0.277 586 K C -1.390 175.333 176.600 0.205 0.000 1.038 586 K CA -0.679 55.698 56.287 0.150 0.000 0.888 586 K CB 1.223 33.858 32.500 0.225 0.000 1.091 586 K HN 0.317 nan 8.250 nan 0.000 0.467 587 V N 5.219 125.267 119.914 0.223 0.000 2.789 587 V HA 0.280 4.391 4.120 -0.016 0.000 0.311 587 V C -0.620 175.584 176.094 0.183 0.000 1.073 587 V CA -1.143 61.288 62.300 0.218 0.000 0.921 587 V CB 1.845 33.739 31.823 0.119 0.000 1.009 587 V HN 0.736 nan 8.190 nan 0.000 0.426 588 L N 3.683 124.936 121.223 0.050 0.000 2.462 588 L HA 0.330 4.661 4.340 -0.016 0.000 0.272 588 L C 0.088 176.867 176.870 -0.153 0.000 1.166 588 L CA 0.553 55.213 54.840 -0.299 0.000 0.880 588 L CB 0.847 42.739 42.059 -0.278 0.000 1.142 588 L HN 0.757 nan 8.230 nan 0.000 0.473 589 Q N 3.479 123.192 119.800 -0.145 0.000 2.271 589 Q HA 0.236 4.566 4.340 -0.016 0.000 0.258 589 Q C -1.145 174.813 176.000 -0.071 0.000 0.936 589 Q CA -0.343 55.444 55.803 -0.027 0.000 0.909 589 Q CB 1.258 30.076 28.738 0.133 0.000 1.253 589 Q HN 0.544 nan 8.270 nan 0.000 0.440 590 D N 2.880 123.245 120.400 -0.058 0.000 2.325 590 D HA 0.105 4.736 4.640 -0.016 0.000 0.251 590 D C -0.071 176.138 176.300 -0.151 0.000 1.196 590 D CA -0.101 53.835 54.000 -0.107 0.000 0.866 590 D CB 0.981 41.738 40.800 -0.072 0.000 1.101 590 D HN 0.434 nan 8.370 nan 0.000 0.476 591 K N 2.394 122.683 120.400 -0.184 0.000 2.442 591 K HA -0.116 4.195 4.320 -0.016 0.000 0.198 591 K C 1.599 178.034 176.600 -0.276 0.000 1.044 591 K CA 0.459 56.618 56.287 -0.213 0.000 0.948 591 K CB 0.116 32.493 32.500 -0.205 0.000 0.762 591 K HN 0.150 nan 8.250 nan 0.000 0.472 592 R N 0.320 120.572 120.500 -0.413 0.000 2.064 592 R HA 0.012 4.343 4.340 -0.016 0.000 0.228 592 R C -0.000 175.893 176.300 -0.678 0.000 1.144 592 R CA 1.537 57.206 56.100 -0.718 0.000 0.932 592 R CB -0.093 29.445 30.300 -1.271 0.000 0.833 592 R HN 0.105 nan 8.270 nan 0.000 0.429 593 F N -0.759 119.157 119.950 -0.057 0.000 2.712 593 F HA 0.526 5.043 4.527 -0.016 0.000 0.367 593 F C 0.275 176.046 175.800 -0.047 0.000 1.132 593 F CA -1.398 56.572 58.000 -0.050 0.000 1.066 593 F CB 0.680 39.653 39.000 -0.045 0.000 1.416 593 F HN -0.378 nan 8.300 nan 0.000 0.515 594 K N 0.330 120.845 120.400 0.190 0.000 2.126 594 K HA 0.211 4.521 4.320 -0.016 0.000 0.257 594 K C -0.916 175.729 176.600 0.074 0.000 1.007 594 K CA -0.737 55.605 56.287 0.092 0.000 0.928 594 K CB 0.769 33.300 32.500 0.051 0.000 1.013 594 K HN 0.517 nan 8.250 nan 0.000 0.473 595 N N 1.412 120.135 118.700 0.039 0.000 2.420 595 N HA -0.021 4.709 4.740 -0.016 0.000 0.262 595 N C 0.889 176.375 175.510 -0.041 0.000 1.144 595 N CA 0.020 53.069 53.050 -0.002 0.000 0.952 595 N CB 0.712 39.189 38.487 -0.017 0.000 1.081 595 N HN 0.442 nan 8.380 nan 0.000 0.480 596 R N 2.807 123.280 120.500 -0.047 0.000 2.092 596 R HA -0.140 4.191 4.340 -0.016 0.000 0.231 596 R C 1.537 177.803 176.300 -0.056 0.000 1.119 596 R CA 1.389 57.454 56.100 -0.057 0.000 0.970 596 R CB 0.026 30.288 30.300 -0.062 0.000 0.864 596 R HN 0.780 nan 8.270 nan 0.000 0.440 597 E N 0.285 120.458 120.200 -0.044 0.000 2.051 597 E HA -0.226 4.114 4.350 -0.016 0.000 0.192 597 E C 1.963 178.517 176.600 -0.076 0.000 0.991 597 E CA 1.248 57.638 56.400 -0.016 0.000 0.799 597 E CB -0.102 29.606 29.700 0.013 0.000 0.748 597 E HN 0.277 nan 8.360 nan 0.000 0.449 598 L N 1.104 122.253 121.223 -0.124 0.000 2.017 598 L HA -0.209 4.122 4.340 -0.016 0.000 0.208 598 L C 2.208 178.940 176.870 -0.229 0.000 1.073 598 L CA 1.745 56.449 54.840 -0.227 0.000 0.745 598 L CB -0.532 41.334 42.059 -0.322 0.000 0.894 598 L HN 0.120 nan 8.230 nan 0.000 0.432 599 Q N -0.081 119.616 119.800 -0.171 0.000 2.135 599 Q HA -0.166 4.165 4.340 -0.016 0.000 0.204 599 Q C 2.362 178.267 176.000 -0.158 0.000 0.981 599 Q CA 2.223 57.939 55.803 -0.145 0.000 0.856 599 Q CB -0.530 28.150 28.738 -0.097 0.000 0.902 599 Q HN 0.629 nan 8.270 nan 0.000 0.425 600 I N -0.216 120.259 120.570 -0.158 0.000 2.233 600 I HA -0.204 3.956 4.170 -0.016 0.000 0.243 600 I C 2.241 178.182 176.117 -0.293 0.000 1.093 600 I CA 0.728 61.908 61.300 -0.201 0.000 1.380 600 I CB -0.206 37.712 38.000 -0.138 0.000 1.067 600 I HN 0.178 nan 8.210 nan 0.000 0.413 601 M N 0.016 119.441 119.600 -0.291 0.000 2.202 601 M HA -0.211 4.259 4.480 -0.016 0.000 0.262 601 M C 2.344 178.511 176.300 -0.222 0.000 1.063 601 M CA 1.701 56.809 55.300 -0.319 0.000 1.097 601 M CB -0.829 31.640 32.600 -0.219 0.000 1.382 601 M HN 0.218 nan 8.290 nan 0.000 0.413 602 R N 0.983 121.370 120.500 -0.189 0.000 2.152 602 R HA -0.130 4.200 4.340 -0.016 0.000 0.232 602 R C 1.949 178.180 176.300 -0.115 0.000 1.117 602 R CA 1.209 57.236 56.100 -0.122 0.000 0.981 602 R CB -0.237 29.993 30.300 -0.116 0.000 0.870 602 R HN 0.520 nan 8.270 nan 0.000 0.451 603 K N 0.174 120.462 120.400 -0.185 0.000 2.374 603 K HA 0.132 4.443 4.320 -0.016 0.000 0.196 603 K C 0.104 176.563 176.600 -0.235 0.000 1.023 603 K CA 0.120 56.274 56.287 -0.221 0.000 1.103 603 K CB 0.349 32.654 32.500 -0.325 0.000 0.848 603 K HN 0.041 nan 8.250 nan 0.000 0.528 604 L N 1.975 123.096 121.223 -0.170 0.000 2.312 604 L HA 0.324 4.654 4.340 -0.016 0.000 0.281 604 L C -0.905 176.014 176.870 0.082 0.000 1.070 604 L CA -0.667 54.179 54.840 0.010 0.000 0.805 604 L CB 1.028 43.034 42.059 -0.088 0.000 1.174 604 L HN 0.078 nan 8.230 nan 0.000 0.434 605 D N 2.140 122.662 120.400 0.203 0.000 2.323 605 D HA 0.280 4.910 4.640 -0.016 0.000 0.242 605 D C -1.245 174.971 176.300 -0.140 0.000 1.347 605 D CA -0.167 53.858 54.000 0.041 0.000 0.988 605 D CB 0.637 41.477 40.800 0.067 0.000 1.314 605 D HN 0.451 nan 8.370 nan 0.000 0.564 606 H N 2.137 121.020 119.070 -0.312 0.000 3.046 606 H HA 0.179 4.725 4.556 -0.016 0.000 0.363 606 H C 1.127 176.312 175.328 -0.240 0.000 1.203 606 H CA -0.509 55.269 56.048 -0.450 0.000 1.169 606 H CB 1.686 30.973 29.762 -0.792 0.000 1.851 606 H HN 0.478 nan 8.280 nan 0.000 0.546 607 C N 2.048 121.101 119.300 -0.413 0.000 2.437 607 C HA 0.119 4.570 4.460 -0.016 0.000 0.283 607 C C 0.972 175.954 174.990 -0.013 0.000 1.424 607 C CA 0.117 59.017 59.018 -0.197 0.000 1.782 607 C CB -0.733 26.840 27.740 -0.278 0.000 1.833 607 C HN 0.512 nan 8.230 nan 0.000 0.532 608 N N 0.946 119.793 118.700 0.245 0.000 2.328 608 N HA 0.428 5.159 4.740 -0.016 0.000 0.247 608 N C -0.502 175.063 175.510 0.092 0.000 1.165 608 N CA 0.206 53.341 53.050 0.142 0.000 0.873 608 N CB 0.583 39.142 38.487 0.121 0.000 1.125 608 N HN 0.601 nan 8.380 nan 0.000 0.513 609 I N 0.496 121.131 120.570 0.109 0.000 2.534 609 I HA 0.171 4.332 4.170 -0.016 0.000 0.288 609 I C -0.062 176.107 176.117 0.086 0.000 1.077 609 I CA -0.964 60.413 61.300 0.127 0.000 1.051 609 I CB 3.041 41.127 38.000 0.143 0.000 1.234 609 I HN -0.291 nan 8.210 nan 0.000 0.425 610 V N 7.036 127.014 119.914 0.107 0.000 2.617 610 V HA 0.061 4.172 4.120 -0.016 0.000 0.304 610 V C 0.563 176.678 176.094 0.034 0.000 1.040 610 V CA 0.285 62.618 62.300 0.056 0.000 1.149 610 V CB 0.816 32.675 31.823 0.062 0.000 0.914 610 V HN 0.760 nan 8.190 nan 0.000 0.487 611 R N 5.056 125.555 120.500 -0.001 0.000 2.390 611 R HA 0.364 4.695 4.340 -0.016 0.000 0.291 611 R C -0.662 175.615 176.300 -0.038 0.000 1.070 611 R CA -0.737 55.348 56.100 -0.026 0.000 1.014 611 R CB 0.865 31.142 30.300 -0.038 0.000 1.007 611 R HN 0.690 nan 8.270 nan 0.000 0.466 612 L N 5.918 127.114 121.223 -0.045 0.000 2.282 612 L HA 0.255 4.585 4.340 -0.016 0.000 0.287 612 L C 0.971 177.788 176.870 -0.088 0.000 1.075 612 L CA 0.237 55.052 54.840 -0.042 0.000 0.839 612 L CB 0.690 42.736 42.059 -0.021 0.000 1.219 612 L HN 0.727 nan 8.230 nan 0.000 0.434 613 R N 4.099 124.464 120.500 -0.225 0.000 2.061 613 R HA 0.034 4.364 4.340 -0.016 0.000 0.230 613 R C -0.503 175.486 176.300 -0.519 0.000 1.140 613 R CA 1.918 57.700 56.100 -0.531 0.000 0.940 613 R CB -0.137 29.589 30.300 -0.957 0.000 0.839 613 R HN 0.731 nan 8.270 nan 0.000 0.429 614 Y N -2.608 117.784 120.300 0.154 0.000 2.750 614 Y HA 0.453 4.993 4.550 -0.016 0.000 0.335 614 Y C -0.887 175.175 175.900 0.271 0.000 1.252 614 Y CA -2.022 56.188 58.100 0.184 0.000 1.064 614 Y CB 0.842 39.349 38.460 0.080 0.000 1.321 614 Y HN -0.058 nan 8.280 nan 0.000 0.451 615 F N 0.535 120.665 119.950 0.298 0.000 2.613 615 F HA 0.948 5.466 4.527 -0.016 0.000 0.314 615 F C -1.515 174.385 175.800 0.166 0.000 1.075 615 F CA -2.062 55.992 58.000 0.089 0.000 0.945 615 F CB 2.068 41.029 39.000 -0.065 0.000 1.310 615 F HN 0.574 nan 8.300 nan 0.000 0.467 616 F N -0.786 119.166 119.950 0.003 0.000 2.693 616 F HA 0.727 5.244 4.527 -0.016 0.000 0.309 616 F C -2.406 173.329 175.800 -0.109 0.000 1.129 616 F CA -1.904 56.058 58.000 -0.064 0.000 0.948 616 F CB 1.021 40.015 39.000 -0.011 0.000 1.315 616 F HN 0.544 nan 8.300 nan 0.000 0.447 617 Y N 1.200 121.729 120.300 0.382 0.000 2.387 617 Y HA 0.669 5.209 4.550 -0.016 0.000 0.330 617 Y C 0.178 176.314 175.900 0.392 0.000 1.133 617 Y CA -0.509 57.772 58.100 0.301 0.000 1.152 617 Y CB 2.185 40.816 38.460 0.284 0.000 1.215 617 Y HN 0.791 nan 8.280 nan 0.000 0.466 618 S N -0.160 115.821 115.700 0.468 0.000 2.547 618 S HA 0.560 5.020 4.470 -0.016 0.000 0.281 618 S C -1.106 173.712 174.600 0.364 0.000 1.118 618 S CA -1.131 57.305 58.200 0.394 0.000 0.947 618 S CB 1.229 64.656 63.200 0.379 0.000 1.053 618 S HN 0.547 nan 8.310 nan 0.000 0.482 619 S N 1.965 117.832 115.700 0.279 0.000 2.455 619 S HA 0.505 4.966 4.470 -0.016 0.000 0.278 619 S C 0.721 175.478 174.600 0.262 0.000 1.216 619 S CA -0.536 57.819 58.200 0.258 0.000 1.055 619 S CB 0.137 63.445 63.200 0.179 0.000 0.939 619 S HN 1.190 nan 8.310 nan 0.000 0.494 620 G N 2.359 111.399 108.800 0.401 0.000 2.367 620 G HA2 0.147 4.097 3.960 -0.016 0.000 0.282 620 G HA3 0.147 4.097 3.960 -0.016 0.000 0.282 620 G C 0.706 175.736 174.900 0.217 0.000 1.140 620 G CA -0.546 44.785 45.100 0.385 0.000 1.088 620 G HN 0.719 nan 8.290 nan 0.000 0.431 621 E N 2.103 122.379 120.200 0.126 0.000 2.526 621 E HA -0.095 4.246 4.350 -0.016 0.000 0.205 621 E C 1.718 178.374 176.600 0.093 0.000 1.104 621 E CA 0.645 57.100 56.400 0.092 0.000 0.899 621 E CB 0.186 29.921 29.700 0.058 0.000 0.838 621 E HN 0.677 nan 8.360 nan 0.000 0.564 622 K N -0.329 120.148 120.400 0.129 0.000 2.314 622 K HA 0.089 4.400 4.320 -0.016 0.000 0.198 622 K C 1.115 177.774 176.600 0.099 0.000 1.045 622 K CA 0.434 56.790 56.287 0.116 0.000 0.988 622 K CB 0.751 33.341 32.500 0.150 0.000 0.783 622 K HN -0.107 nan 8.250 nan 0.000 0.484 623 K N -0.437 120.026 120.400 0.106 0.000 3.576 623 K HA -0.058 4.252 4.320 -0.016 0.000 0.461 623 K C -1.466 175.180 176.600 0.076 0.000 0.855 623 K CA 0.193 56.525 56.287 0.076 0.000 0.746 623 K CB 0.149 32.685 32.500 0.060 0.000 1.444 623 K HN -0.011 nan 8.250 nan 0.000 0.568 624 D N 1.616 122.045 120.400 0.049 0.000 2.413 624 D HA -0.014 4.616 4.640 -0.016 0.000 0.237 624 D C -0.380 175.937 176.300 0.027 0.000 1.171 624 D CA -0.006 54.018 54.000 0.040 0.000 0.839 624 D CB -0.370 40.441 40.800 0.018 0.000 0.950 624 D HN 0.409 nan 8.370 nan 0.000 0.499 625 E N 0.044 120.269 120.200 0.041 0.000 2.259 625 E HA 0.355 4.695 4.350 -0.016 0.000 0.281 625 E C -0.560 176.048 176.600 0.013 0.000 1.027 625 E CA -0.911 55.476 56.400 -0.021 0.000 0.838 625 E CB 1.796 31.472 29.700 -0.040 0.000 1.066 625 E HN -0.113 nan 8.360 nan 0.000 0.401 626 V N 3.507 123.387 119.914 -0.057 0.000 2.483 626 V HA 0.283 4.393 4.120 -0.016 0.000 0.295 626 V C -0.923 175.156 176.094 -0.025 0.000 1.035 626 V CA -0.864 61.481 62.300 0.076 0.000 0.896 626 V CB 0.373 32.257 31.823 0.102 0.000 0.986 626 V HN 0.600 nan 8.190 nan 0.000 0.447 627 Y N 3.484 123.903 120.300 0.199 0.000 2.352 627 Y HA 0.630 5.170 4.550 -0.016 0.000 0.339 627 Y C -0.138 175.833 175.900 0.118 0.000 0.992 627 Y CA -0.733 57.456 58.100 0.148 0.000 1.100 627 Y CB 1.930 40.458 38.460 0.114 0.000 1.192 627 Y HN 0.597 nan 8.280 nan 0.000 0.458 628 L N 5.002 126.312 121.223 0.144 0.000 2.292 628 L HA 0.466 4.796 4.340 -0.016 0.000 0.284 628 L C -0.881 175.877 176.870 -0.187 0.000 1.065 628 L CA -0.214 54.527 54.840 -0.165 0.000 0.806 628 L CB 0.469 42.453 42.059 -0.123 0.000 1.175 628 L HN 0.575 nan 8.230 nan 0.000 0.431 629 N N 6.683 125.113 118.700 -0.449 0.000 2.443 629 N HA 0.366 5.096 4.740 -0.016 0.000 0.269 629 N C -1.354 173.935 175.510 -0.368 0.000 0.985 629 N CA -0.438 52.295 53.050 -0.529 0.000 0.921 629 N CB 1.825 39.543 38.487 -1.282 0.000 1.195 629 N HN 0.558 nan 8.380 nan 0.000 0.492 630 L N 2.324 123.465 121.223 -0.136 0.000 2.265 630 L HA 0.417 4.747 4.340 -0.016 0.000 0.289 630 L C -0.031 176.858 176.870 0.031 0.000 1.033 630 L CA -0.926 53.906 54.840 -0.014 0.000 0.814 630 L CB 1.431 43.486 42.059 -0.007 0.000 1.203 630 L HN 0.101 nan 8.230 nan 0.000 0.423 631 V N 5.698 125.675 119.914 0.104 0.000 2.348 631 V HA 0.362 4.473 4.120 -0.016 0.000 0.270 631 V C 0.281 176.376 176.094 0.001 0.000 1.037 631 V CA -0.240 62.124 62.300 0.106 0.000 0.872 631 V CB 1.006 33.001 31.823 0.286 0.000 1.002 631 V HN 0.522 nan 8.190 nan 0.000 0.464 632 L N 2.890 124.124 121.223 0.018 0.000 2.313 632 L HA 0.668 4.998 4.340 -0.016 0.000 0.268 632 L C -0.079 176.802 176.870 0.018 0.000 1.010 632 L CA -1.109 53.733 54.840 0.002 0.000 0.814 632 L CB 1.181 43.257 42.059 0.028 0.000 1.304 632 L HN 0.336 nan 8.230 nan 0.000 0.441 633 D N 0.139 120.541 120.400 0.004 0.000 2.443 633 D HA 0.040 4.670 4.640 -0.016 0.000 0.239 633 D C -0.844 175.498 176.300 0.070 0.000 1.136 633 D CA 0.340 54.357 54.000 0.029 0.000 0.879 633 D CB 0.633 41.434 40.800 0.002 0.000 1.195 633 D HN 0.310 nan 8.370 nan 0.000 0.443 634 Y N 1.744 122.040 120.300 -0.007 0.000 2.313 634 Y HA 0.396 4.937 4.550 -0.016 0.000 0.332 634 Y C -0.832 175.066 175.900 -0.003 0.000 1.071 634 Y CA -0.433 57.666 58.100 -0.001 0.000 1.169 634 Y CB 0.757 39.220 38.460 0.005 0.000 1.192 634 Y HN 0.051 nan 8.280 nan 0.000 0.487 635 V N 8.926 128.353 119.914 -0.812 0.000 2.531 635 V HA 0.267 4.377 4.120 -0.016 0.000 0.301 635 V C -1.691 173.876 176.094 -0.879 0.000 1.034 635 V CA -1.519 60.422 62.300 -0.598 0.000 0.865 635 V CB 1.662 33.302 31.823 -0.306 0.000 0.995 635 V HN 0.785 nan 8.190 nan 0.000 0.424 636 P HA -0.047 nan 4.420 nan 0.000 0.218 636 P C 0.256 177.475 177.300 -0.135 0.000 1.148 636 P CA 1.314 64.267 63.100 -0.246 0.000 0.822 636 P CB 0.836 32.533 31.700 -0.005 0.000 0.784 637 E N -0.844 119.269 120.200 -0.146 0.000 2.404 637 E HA 0.452 4.792 4.350 -0.016 0.000 0.264 637 E C -0.182 176.340 176.600 -0.129 0.000 0.946 637 E CA -0.347 55.996 56.400 -0.096 0.000 0.806 637 E CB 2.081 31.744 29.700 -0.062 0.000 1.334 637 E HN 0.011 nan 8.360 nan 0.000 0.429 638 T N -3.365 111.129 114.554 -0.100 0.000 2.909 638 T HA 0.300 4.641 4.350 -0.016 0.000 0.299 638 T C 0.984 175.618 174.700 -0.110 0.000 1.073 638 T CA -0.691 61.345 62.100 -0.107 0.000 0.999 638 T CB 1.107 69.947 68.868 -0.047 0.000 1.098 638 T HN 0.047 nan 8.240 nan 0.000 0.477 639 V N 1.384 121.208 119.914 -0.150 0.000 2.392 639 V HA -0.148 3.962 4.120 -0.016 0.000 0.249 639 V C 2.045 178.107 176.094 -0.053 0.000 1.059 639 V CA 2.152 64.365 62.300 -0.145 0.000 1.051 639 V CB -1.289 30.441 31.823 -0.154 0.000 0.658 639 V HN 0.925 nan 8.190 nan 0.000 0.455 640 Y N 1.174 121.395 120.300 -0.131 0.000 2.097 640 Y HA -0.287 4.253 4.550 -0.016 0.000 0.282 640 Y C 2.750 178.582 175.900 -0.113 0.000 1.152 640 Y CA 2.049 60.089 58.100 -0.101 0.000 1.136 640 Y CB -0.147 38.249 38.460 -0.107 0.000 0.975 640 Y HN 0.090 nan 8.280 nan 0.000 0.498 641 R N -0.712 119.723 120.500 -0.109 0.000 2.066 641 R HA -0.128 4.202 4.340 -0.016 0.000 0.232 641 R C 2.217 178.254 176.300 -0.440 0.000 1.131 641 R CA 1.582 57.495 56.100 -0.312 0.000 0.955 641 R CB -0.666 29.534 30.300 -0.167 0.000 0.851 641 R HN 0.263 nan 8.270 nan 0.000 0.432 642 V N 1.074 120.886 119.914 -0.170 0.000 2.295 642 V HA -0.266 3.844 4.120 -0.016 0.000 0.246 642 V C 2.429 178.588 176.094 0.107 0.000 1.049 642 V CA 2.060 64.387 62.300 0.044 0.000 1.024 642 V CB -0.721 31.148 31.823 0.077 0.000 0.648 642 V HN 0.433 nan 8.190 nan 0.000 0.447 643 A N -0.284 122.524 122.820 -0.019 0.000 1.933 643 A HA -0.259 4.051 4.320 -0.016 0.000 0.218 643 A C 2.420 179.994 177.584 -0.017 0.000 1.175 643 A CA 2.026 54.063 52.037 0.001 0.000 0.628 643 A CB -0.584 18.387 19.000 -0.047 0.000 0.814 643 A HN 0.481 nan 8.150 nan 0.000 0.444 644 R N -1.248 119.128 120.500 -0.206 0.000 2.092 644 R HA -0.150 4.180 4.340 -0.016 0.000 0.231 644 R C 1.947 178.209 176.300 -0.064 0.000 1.119 644 R CA 1.650 57.614 56.100 -0.226 0.000 0.970 644 R CB -0.409 29.614 30.300 -0.461 0.000 0.864 644 R HN 0.793 nan 8.270 nan 0.000 0.440 645 H N -1.609 117.451 119.070 -0.018 0.000 2.321 645 H HA -0.172 4.375 4.556 -0.016 0.000 0.300 645 H C 1.646 176.934 175.328 -0.066 0.000 1.087 645 H CA 1.921 57.940 56.048 -0.049 0.000 1.319 645 H CB -0.030 29.689 29.762 -0.072 0.000 1.379 645 H HN 0.239 nan 8.280 nan 0.000 0.501 646 Y N -0.270 120.086 120.300 0.093 0.000 2.242 646 Y HA -0.189 4.351 4.550 -0.016 0.000 0.291 646 Y C 2.937 178.854 175.900 0.027 0.000 1.137 646 Y CA 1.040 59.170 58.100 0.049 0.000 1.181 646 Y CB -0.155 38.330 38.460 0.041 0.000 0.989 646 Y HN 0.105 nan 8.280 nan 0.000 0.527 647 S N -0.352 115.445 115.700 0.162 0.000 2.368 647 S HA -0.163 4.297 4.470 -0.016 0.000 0.224 647 S C 2.153 176.784 174.600 0.052 0.000 1.029 647 S CA 1.105 59.355 58.200 0.084 0.000 0.988 647 S CB -0.081 63.140 63.200 0.036 0.000 0.838 647 S HN 0.376 nan 8.310 nan 0.000 0.462 648 R N 0.752 121.276 120.500 0.040 0.000 2.070 648 R HA -0.002 4.328 4.340 -0.016 0.000 0.233 648 R C 2.234 178.544 176.300 0.017 0.000 1.137 648 R CA 1.365 57.480 56.100 0.025 0.000 0.945 648 R CB -0.509 29.808 30.300 0.028 0.000 0.845 648 R HN 0.373 nan 8.270 nan 0.000 0.430 649 A N 1.091 123.914 122.820 0.005 0.000 2.263 649 A HA -0.050 4.260 4.320 -0.016 0.000 0.205 649 A C 0.298 177.890 177.584 0.014 0.000 1.226 649 A CA 0.393 52.422 52.037 -0.014 0.000 0.810 649 A CB -0.349 18.609 19.000 -0.070 0.000 0.784 649 A HN 0.331 nan 8.150 nan 0.000 0.486 650 K N -1.093 119.328 120.400 0.035 0.000 3.016 650 K HA -0.218 4.093 4.320 -0.016 0.000 0.262 650 K C -0.238 176.402 176.600 0.067 0.000 1.043 650 K CA 1.325 57.640 56.287 0.046 0.000 0.761 650 K CB -1.231 31.287 32.500 0.030 0.000 1.230 650 K HN 0.860 nan 8.250 nan 0.000 0.485 651 Q N -0.913 118.949 119.800 0.104 0.000 2.385 651 Q HA 0.488 4.819 4.340 -0.016 0.000 0.262 651 Q C -0.176 175.961 176.000 0.229 0.000 1.050 651 Q CA -0.822 55.076 55.803 0.159 0.000 0.903 651 Q CB 1.930 30.775 28.738 0.178 0.000 1.325 651 Q HN -0.006 nan 8.270 nan 0.000 0.485 652 T N 0.697 115.387 114.554 0.226 0.000 2.893 652 T HA 0.377 4.717 4.350 -0.016 0.000 0.291 652 T C -1.227 173.458 174.700 -0.024 0.000 1.028 652 T CA -0.640 61.527 62.100 0.111 0.000 0.995 652 T CB 1.002 69.903 68.868 0.056 0.000 1.051 652 T HN 0.360 nan 8.240 nan 0.000 0.470 653 L N 6.301 127.312 121.223 -0.354 0.000 2.499 653 L HA 0.348 4.679 4.340 -0.016 0.000 0.273 653 L C -2.148 174.615 176.870 -0.179 0.000 1.195 653 L CA -1.055 53.400 54.840 -0.643 0.000 0.882 653 L CB 0.047 41.783 42.059 -0.538 0.000 1.133 653 L HN 0.413 nan 8.230 nan 0.000 0.483 654 P HA -0.044 nan 4.420 nan 0.000 0.264 654 P C 0.951 178.236 177.300 -0.025 0.000 1.183 654 P CA -0.106 63.012 63.100 0.030 0.000 0.763 654 P CB 0.469 32.233 31.700 0.107 0.000 0.807 655 V N 3.651 123.540 119.914 -0.043 0.000 2.546 655 V HA -0.252 3.858 4.120 -0.016 0.000 0.254 655 V C 2.103 178.118 176.094 -0.130 0.000 1.076 655 V CA 1.634 63.911 62.300 -0.039 0.000 1.087 655 V CB -1.059 30.759 31.823 -0.007 0.000 0.674 655 V HN 0.572 nan 8.190 nan 0.000 0.470 656 I N -0.507 119.924 120.570 -0.231 0.000 2.286 656 I HA -0.237 3.923 4.170 -0.016 0.000 0.248 656 I C 2.152 178.004 176.117 -0.442 0.000 1.115 656 I CA 1.727 62.810 61.300 -0.361 0.000 1.392 656 I CB -0.409 37.317 38.000 -0.455 0.000 1.065 656 I HN 0.344 nan 8.210 nan 0.000 0.418 657 Y N -0.946 119.166 120.300 -0.313 0.000 2.263 657 Y HA -0.149 4.392 4.550 -0.016 0.000 0.292 657 Y C 2.516 178.031 175.900 -0.642 0.000 1.130 657 Y CA 1.318 59.041 58.100 -0.629 0.000 1.179 657 Y CB -0.456 37.634 38.460 -0.617 0.000 0.998 657 Y HN -0.038 nan 8.280 nan 0.000 0.532 658 V N 0.391 120.228 119.914 -0.128 0.000 2.332 658 V HA -0.339 3.771 4.120 -0.016 0.000 0.248 658 V C 2.121 178.316 176.094 0.169 0.000 1.055 658 V CA 1.932 64.264 62.300 0.054 0.000 1.038 658 V CB -0.519 31.381 31.823 0.128 0.000 0.651 658 V HN 0.361 nan 8.190 nan 0.000 0.450 659 K N -0.406 120.018 120.400 0.041 0.000 2.002 659 K HA -0.123 4.188 4.320 -0.016 0.000 0.209 659 K C 2.156 178.896 176.600 0.233 0.000 1.048 659 K CA 1.452 57.788 56.287 0.081 0.000 0.930 659 K CB -0.335 31.988 32.500 -0.294 0.000 0.714 659 K HN 0.320 nan 8.250 nan 0.000 0.438 660 L N -0.019 121.195 121.223 -0.015 0.000 2.012 660 L HA -0.237 4.094 4.340 -0.016 0.000 0.210 660 L C 2.442 179.431 176.870 0.198 0.000 1.073 660 L CA 1.259 56.102 54.840 0.005 0.000 0.748 660 L CB -0.462 41.531 42.059 -0.110 0.000 0.891 660 L HN 0.207 nan 8.230 nan 0.000 0.431 661 Y N -1.328 119.051 120.300 0.133 0.000 2.163 661 Y HA -0.209 4.332 4.550 -0.016 0.000 0.288 661 Y C 2.603 178.536 175.900 0.055 0.000 1.136 661 Y CA 0.711 58.857 58.100 0.077 0.000 1.147 661 Y CB -0.755 37.739 38.460 0.056 0.000 0.987 661 Y HN 0.112 nan 8.280 nan 0.000 0.509 662 M N -1.347 118.444 119.600 0.318 0.000 2.117 662 M HA -0.232 4.238 4.480 -0.016 0.000 0.262 662 M C 2.191 178.574 176.300 0.139 0.000 1.065 662 M CA 1.332 56.764 55.300 0.219 0.000 1.114 662 M CB -1.659 31.248 32.600 0.511 0.000 1.361 662 M HN 0.384 nan 8.290 nan 0.000 0.408 663 Y N 1.436 121.710 120.300 -0.044 0.000 2.128 663 Y HA -0.286 4.255 4.550 -0.016 0.000 0.284 663 Y C 2.441 178.235 175.900 -0.177 0.000 1.154 663 Y CA 2.074 59.876 58.100 -0.497 0.000 1.149 663 Y CB -0.317 37.755 38.460 -0.648 0.000 0.976 663 Y HN 0.313 nan 8.280 nan 0.000 0.505 664 Q N -0.538 119.296 119.800 0.057 0.000 2.124 664 Q HA -0.190 4.140 4.340 -0.016 0.000 0.202 664 Q C 2.167 178.098 176.000 -0.116 0.000 0.977 664 Q CA 1.562 57.358 55.803 -0.012 0.000 0.850 664 Q CB -0.315 28.468 28.738 0.076 0.000 0.901 664 Q HN 0.530 nan 8.270 nan 0.000 0.429 665 L N -0.313 120.816 121.223 -0.157 0.000 2.046 665 L HA -0.114 4.217 4.340 -0.016 0.000 0.208 665 L C 1.740 178.433 176.870 -0.294 0.000 1.077 665 L CA 1.703 56.382 54.840 -0.268 0.000 0.747 665 L CB -0.577 41.255 42.059 -0.379 0.000 0.896 665 L HN 0.140 nan 8.230 nan 0.000 0.432 666 F N -0.363 119.485 119.950 -0.170 0.000 2.216 666 F HA -0.146 4.371 4.527 -0.016 0.000 0.300 666 F C 2.620 178.286 175.800 -0.224 0.000 1.085 666 F CA 0.910 58.798 58.000 -0.186 0.000 1.326 666 F CB -0.199 38.691 39.000 -0.184 0.000 1.027 666 F HN 0.038 nan 8.300 nan 0.000 0.497 667 R N 0.115 120.535 120.500 -0.133 0.000 2.066 667 R HA -0.144 4.186 4.340 -0.016 0.000 0.232 667 R C 2.551 178.740 176.300 -0.184 0.000 1.131 667 R CA 1.657 57.682 56.100 -0.124 0.000 0.955 667 R CB -0.618 29.567 30.300 -0.191 0.000 0.851 667 R HN 0.327 nan 8.270 nan 0.000 0.432 668 S N 0.920 116.467 115.700 -0.255 0.000 2.382 668 S HA -0.111 4.350 4.470 -0.016 0.000 0.228 668 S C 2.097 176.606 174.600 -0.151 0.000 1.027 668 S CA 0.926 58.927 58.200 -0.333 0.000 0.991 668 S CB -0.463 62.628 63.200 -0.183 0.000 0.823 668 S HN 0.227 nan 8.310 nan 0.000 0.469 669 L N 1.278 122.403 121.223 -0.165 0.000 2.056 669 L HA 0.003 4.334 4.340 -0.016 0.000 0.207 669 L C 3.253 179.926 176.870 -0.329 0.000 1.078 669 L CA 1.144 55.799 54.840 -0.308 0.000 0.749 669 L CB -0.949 40.935 42.059 -0.292 0.000 0.901 669 L HN 0.487 nan 8.230 nan 0.000 0.433 670 A N -0.660 122.103 122.820 -0.096 0.000 1.940 670 A HA -0.291 4.020 4.320 -0.016 0.000 0.219 670 A C 2.168 179.799 177.584 0.078 0.000 1.176 670 A CA 1.601 53.650 52.037 0.020 0.000 0.631 670 A CB -0.818 18.239 19.000 0.097 0.000 0.814 670 A HN 0.502 nan 8.150 nan 0.000 0.446 671 Y N 1.126 121.385 120.300 -0.069 0.000 2.133 671 Y HA -0.167 4.373 4.550 -0.016 0.000 0.287 671 Y C 2.171 178.151 175.900 0.132 0.000 1.134 671 Y CA 2.011 60.107 58.100 -0.006 0.000 1.133 671 Y CB -0.233 38.145 38.460 -0.136 0.000 0.987 671 Y HN 0.391 nan 8.280 nan 0.000 0.502 672 I N -2.218 118.426 120.570 0.125 0.000 2.315 672 I HA -0.262 3.898 4.170 -0.016 0.000 0.248 672 I C 1.958 178.236 176.117 0.268 0.000 1.117 672 I CA 1.871 63.288 61.300 0.194 0.000 1.404 672 I CB -1.015 37.175 38.000 0.317 0.000 1.071 672 I HN 0.267 nan 8.210 nan 0.000 0.419 673 H N 1.506 120.627 119.070 0.085 0.000 2.421 673 H HA -0.111 4.435 4.556 -0.016 0.000 0.298 673 H C 2.613 177.930 175.328 -0.019 0.000 1.087 673 H CA 1.214 57.298 56.048 0.060 0.000 1.330 673 H CB 0.087 29.891 29.762 0.071 0.000 1.388 673 H HN 0.573 nan 8.280 nan 0.000 0.526 674 S N 0.478 116.174 115.700 -0.006 0.000 2.500 674 S HA -0.135 4.326 4.470 -0.016 0.000 0.239 674 S C 1.252 175.627 174.600 -0.376 0.000 0.989 674 S CA 0.886 58.952 58.200 -0.224 0.000 0.951 674 S CB -0.379 62.600 63.200 -0.368 0.000 0.759 674 S HN 0.244 nan 8.310 nan 0.000 0.523 675 F N 1.371 121.275 119.950 -0.076 0.000 2.695 675 F HA 0.457 4.975 4.527 -0.016 0.000 0.303 675 F C 1.942 177.719 175.800 -0.038 0.000 1.091 675 F CA -0.253 57.697 58.000 -0.084 0.000 1.300 675 F CB 0.163 39.075 39.000 -0.147 0.000 1.071 675 F HN 0.354 nan 8.300 nan 0.000 0.578 676 G N 1.021 109.891 108.800 0.117 0.000 2.179 676 G HA2 -0.317 3.633 3.960 -0.016 0.000 0.260 676 G HA3 -0.317 3.633 3.960 -0.016 0.000 0.260 676 G C 0.326 175.273 174.900 0.077 0.000 0.977 676 G CA -0.053 45.086 45.100 0.065 0.000 0.641 676 G HN 0.291 nan 8.290 nan 0.000 0.533 677 I N 0.860 121.521 120.570 0.152 0.000 2.416 677 I HA 0.391 4.552 4.170 -0.016 0.000 0.288 677 I C 0.842 177.098 176.117 0.232 0.000 1.051 677 I CA -0.613 60.785 61.300 0.162 0.000 1.375 677 I CB 1.254 39.356 38.000 0.169 0.000 1.407 677 I HN 0.218 nan 8.210 nan 0.000 0.516 678 C N 6.415 125.819 119.300 0.173 0.000 2.329 678 C HA 0.290 4.740 4.460 -0.016 0.000 0.329 678 C C 1.604 176.740 174.990 0.243 0.000 1.275 678 C CA -0.367 58.777 59.018 0.210 0.000 1.726 678 C CB 0.227 28.044 27.740 0.128 0.000 2.291 678 C HN 0.962 nan 8.230 nan 0.000 0.514 679 H N 3.299 122.482 119.070 0.189 0.000 2.357 679 H HA 0.042 4.588 4.556 -0.016 0.000 0.301 679 H C 1.628 176.972 175.328 0.027 0.000 1.082 679 H CA 2.330 58.415 56.048 0.062 0.000 1.342 679 H CB 0.076 29.808 29.762 -0.049 0.000 1.389 679 H HN 0.830 nan 8.280 nan 0.000 0.511 680 R N -1.038 119.588 120.500 0.210 0.000 3.994 680 R HA -0.197 4.133 4.340 -0.016 0.000 0.403 680 R C -0.559 175.814 176.300 0.122 0.000 1.126 680 R CA 1.081 57.251 56.100 0.117 0.000 1.143 680 R CB -1.938 28.397 30.300 0.058 0.000 1.695 680 R HN 0.469 nan 8.270 nan 0.000 0.555 681 D N 0.124 120.711 120.400 0.312 0.000 3.007 681 D HA 0.176 4.807 4.640 -0.016 0.000 0.363 681 D C -0.479 175.906 176.300 0.142 0.000 1.474 681 D CA -0.310 53.815 54.000 0.209 0.000 0.767 681 D CB 0.330 41.183 40.800 0.089 0.000 1.227 681 D HN 0.023 nan 8.370 nan 0.000 0.471 682 I N 2.498 123.071 120.570 0.005 0.000 2.517 682 I HA 0.190 4.350 4.170 -0.016 0.000 0.285 682 I C 0.667 176.612 176.117 -0.286 0.000 1.106 682 I CA 0.420 61.568 61.300 -0.254 0.000 1.402 682 I CB -0.066 37.816 38.000 -0.197 0.000 1.399 682 I HN 0.235 nan 8.210 nan 0.000 0.535 683 K N 6.240 126.387 120.400 -0.421 0.000 2.597 683 K HA 0.469 4.779 4.320 -0.016 0.000 0.282 683 K C -2.900 173.418 176.600 -0.471 0.000 0.975 683 K CA -1.306 54.551 56.287 -0.717 0.000 0.867 683 K CB 1.292 33.392 32.500 -0.666 0.000 1.465 683 K HN -0.093 nan 8.250 nan 0.000 0.417 684 P HA -0.200 nan 4.420 nan 0.000 0.217 684 P C 0.833 178.072 177.300 -0.102 0.000 1.148 684 P CA 1.411 64.418 63.100 -0.155 0.000 0.828 684 P CB 0.166 31.887 31.700 0.034 0.000 0.783 685 Q N -1.626 118.075 119.800 -0.164 0.000 2.369 685 Q HA -0.018 4.313 4.340 -0.016 0.000 0.206 685 Q C 0.950 176.842 176.000 -0.179 0.000 0.963 685 Q CA 0.688 56.373 55.803 -0.196 0.000 0.894 685 Q CB -0.314 28.213 28.738 -0.351 0.000 0.965 685 Q HN 0.228 nan 8.270 nan 0.000 0.475 686 N N -0.306 118.275 118.700 -0.198 0.000 2.251 686 N HA 0.142 4.873 4.740 -0.016 0.000 0.217 686 N C -0.941 174.444 175.510 -0.207 0.000 1.124 686 N CA 0.254 53.194 53.050 -0.184 0.000 0.843 686 N CB 0.710 39.090 38.487 -0.177 0.000 1.024 686 N HN 0.142 nan 8.380 nan 0.000 0.501 687 L N 1.521 122.625 121.223 -0.199 0.000 2.337 687 L HA 0.443 4.773 4.340 -0.016 0.000 0.269 687 L C -0.245 176.510 176.870 -0.192 0.000 1.018 687 L CA -0.482 54.235 54.840 -0.205 0.000 0.876 687 L CB 1.204 43.129 42.059 -0.224 0.000 1.236 687 L HN -0.219 nan 8.230 nan 0.000 0.436 688 L N 4.080 125.200 121.223 -0.172 0.000 2.417 688 L HA 0.494 4.824 4.340 -0.016 0.000 0.268 688 L C -0.278 176.466 176.870 -0.210 0.000 1.158 688 L CA -0.223 54.511 54.840 -0.177 0.000 0.819 688 L CB 0.894 42.859 42.059 -0.156 0.000 1.112 688 L HN 0.458 nan 8.230 nan 0.000 0.458 689 L N 1.978 123.069 121.223 -0.219 0.000 2.422 689 L HA 0.430 4.761 4.340 -0.016 0.000 0.264 689 L C -0.855 175.925 176.870 -0.151 0.000 0.984 689 L CA -0.550 54.148 54.840 -0.237 0.000 0.819 689 L CB 2.558 44.399 42.059 -0.362 0.000 1.330 689 L HN 0.548 nan 8.230 nan 0.000 0.410 690 D N 3.213 123.557 120.400 -0.093 0.000 2.441 690 D HA 0.267 4.897 4.640 -0.016 0.000 0.231 690 D C -2.021 174.283 176.300 0.007 0.000 1.073 690 D CA -1.731 52.244 54.000 -0.041 0.000 0.850 690 D CB 2.440 43.228 40.800 -0.020 0.000 1.062 690 D HN 0.154 nan 8.370 nan 0.000 0.524 691 P HA -0.136 nan 4.420 nan 0.000 0.215 691 P C 0.786 178.124 177.300 0.064 0.000 1.157 691 P CA 0.994 64.112 63.100 0.031 0.000 0.874 691 P CB 0.477 32.186 31.700 0.015 0.000 0.790 692 D N -1.206 119.227 120.400 0.056 0.000 2.117 692 D HA -0.110 4.520 4.640 -0.016 0.000 0.197 692 D C 1.875 178.224 176.300 0.082 0.000 0.987 692 D CA 2.095 56.134 54.000 0.066 0.000 0.829 692 D CB -0.994 39.835 40.800 0.048 0.000 0.961 692 D HN 0.305 nan 8.370 nan 0.000 0.460 693 T N -2.612 111.985 114.554 0.073 0.000 3.065 693 T HA 0.427 4.768 4.350 -0.016 0.000 0.252 693 T C 1.326 176.092 174.700 0.110 0.000 1.099 693 T CA 0.736 62.879 62.100 0.070 0.000 1.063 693 T CB 0.315 69.207 68.868 0.040 0.000 0.948 693 T HN 0.201 nan 8.240 nan 0.000 0.506 694 A N 0.075 122.995 122.820 0.167 0.000 2.887 694 A HA -0.091 4.219 4.320 -0.016 0.000 0.257 694 A C 0.400 178.136 177.584 0.254 0.000 1.372 694 A CA 0.614 52.835 52.037 0.306 0.000 0.879 694 A CB -2.631 16.561 19.000 0.320 0.000 1.082 694 A HN 0.587 nan 8.150 nan 0.000 0.703 695 V N 0.164 120.147 119.914 0.115 0.000 2.583 695 V HA 0.552 4.662 4.120 -0.016 0.000 0.287 695 V C 0.528 176.622 176.094 -0.000 0.000 1.051 695 V CA 0.490 62.822 62.300 0.054 0.000 1.010 695 V CB 1.581 33.408 31.823 0.007 0.000 0.988 695 V HN 0.704 nan 8.190 nan 0.000 0.478 696 L N 5.540 126.759 121.223 -0.007 0.000 2.346 696 L HA 0.656 4.986 4.340 -0.016 0.000 0.276 696 L C -0.496 176.333 176.870 -0.067 0.000 1.006 696 L CA -0.445 54.340 54.840 -0.092 0.000 0.817 696 L CB 1.489 43.491 42.059 -0.095 0.000 1.272 696 L HN 0.566 nan 8.230 nan 0.000 0.421 697 K N 4.943 125.290 120.400 -0.089 0.000 2.507 697 K HA 0.380 4.690 4.320 -0.016 0.000 0.252 697 K C -1.294 175.271 176.600 -0.059 0.000 0.943 697 K CA -0.793 55.466 56.287 -0.048 0.000 0.808 697 K CB 2.218 34.697 32.500 -0.035 0.000 1.142 697 K HN 0.440 nan 8.250 nan 0.000 0.426 698 L N 4.167 125.371 121.223 -0.031 0.000 2.453 698 L HA 0.243 4.574 4.340 -0.016 0.000 0.272 698 L C -0.269 176.625 176.870 0.041 0.000 1.182 698 L CA 0.296 55.096 54.840 -0.067 0.000 0.858 698 L CB 0.224 42.249 42.059 -0.057 0.000 1.120 698 L HN 0.915 nan 8.230 nan 0.000 0.474 699 C N 2.167 121.432 119.300 -0.059 0.000 3.291 699 C HA 0.720 5.170 4.460 -0.016 0.000 0.338 699 C C -0.290 174.645 174.990 -0.091 0.000 1.473 699 C CA -0.589 58.448 59.018 0.032 0.000 1.431 699 C CB 1.281 29.029 27.740 0.012 0.000 1.905 699 C HN 0.984 nan 8.230 nan 0.000 0.444 700 D N -0.272 120.127 120.400 -0.002 0.000 3.729 700 D HA -0.160 4.471 4.640 -0.016 0.000 0.242 700 D C -0.656 175.453 176.300 -0.318 0.000 1.091 700 D CA 0.472 54.437 54.000 -0.059 0.000 1.096 700 D CB -1.159 39.607 40.800 -0.056 0.000 0.901 700 D HN 0.604 nan 8.370 nan 0.000 0.416 701 F N 0.366 120.277 119.950 -0.064 0.000 2.730 701 F HA 0.376 4.893 4.527 -0.016 0.000 0.295 701 F C 2.212 177.932 175.800 -0.132 0.000 1.143 701 F CA 0.161 58.060 58.000 -0.168 0.000 1.367 701 F CB 0.645 39.597 39.000 -0.080 0.000 0.970 701 F HN 0.355 nan 8.300 nan 0.000 0.514 702 G N -0.839 107.963 108.800 0.003 0.000 2.598 702 G HA2 -0.129 3.822 3.960 -0.016 0.000 0.215 702 G HA3 -0.129 3.822 3.960 -0.016 0.000 0.215 702 G C 1.483 176.408 174.900 0.040 0.000 1.131 702 G CA 0.747 45.891 45.100 0.073 0.000 0.785 702 G HN 0.344 nan 8.290 nan 0.000 0.539 703 S N -0.399 115.265 115.700 -0.060 0.000 2.578 703 S HA 0.530 4.990 4.470 -0.016 0.000 0.228 703 S C 1.179 175.737 174.600 -0.070 0.000 1.022 703 S CA 0.000 58.173 58.200 -0.046 0.000 0.967 703 S CB 0.655 63.824 63.200 -0.051 0.000 0.914 703 S HN 0.573 nan 8.310 nan 0.000 0.515 704 A N 2.258 125.017 122.820 -0.101 0.000 2.483 704 A HA 0.521 4.832 4.320 -0.016 0.000 0.238 704 A C 0.228 177.828 177.584 0.026 0.000 1.070 704 A CA 0.395 52.426 52.037 -0.010 0.000 0.770 704 A CB 0.205 19.286 19.000 0.136 0.000 1.008 704 A HN 0.327 nan 8.150 nan 0.000 0.497 705 K N 0.875 121.303 120.400 0.047 0.000 2.572 705 K HA 0.267 4.578 4.320 -0.016 0.000 0.263 705 K C -0.974 175.643 176.600 0.027 0.000 0.932 705 K CA -0.483 55.815 56.287 0.019 0.000 0.838 705 K CB 1.386 33.884 32.500 -0.003 0.000 1.366 705 K HN 0.856 nan 8.250 nan 0.000 0.425 706 Q N 4.896 124.699 119.800 0.005 0.000 2.296 706 Q HA 0.218 4.548 4.340 -0.016 0.000 0.263 706 Q C -1.062 174.925 176.000 -0.022 0.000 1.026 706 Q CA -0.305 55.502 55.803 0.006 0.000 0.912 706 Q CB 0.535 29.273 28.738 -0.001 0.000 1.198 706 Q HN 0.467 nan 8.270 nan 0.000 0.407 707 L N 5.086 126.293 121.223 -0.027 0.000 2.278 707 L HA 0.344 4.674 4.340 -0.016 0.000 0.287 707 L C -0.715 176.116 176.870 -0.065 0.000 1.072 707 L CA -0.859 53.939 54.840 -0.069 0.000 0.819 707 L CB 1.019 43.028 42.059 -0.082 0.000 1.176 707 L HN 0.482 nan 8.230 nan 0.000 0.435 708 V N 4.336 124.205 119.914 -0.075 0.000 2.347 708 V HA 0.294 4.404 4.120 -0.016 0.000 0.280 708 V C 0.593 176.645 176.094 -0.070 0.000 1.021 708 V CA -0.749 61.516 62.300 -0.059 0.000 0.847 708 V CB 1.365 33.158 31.823 -0.049 0.000 0.990 708 V HN 0.736 nan 8.190 nan 0.000 0.444 709 R N 3.121 123.587 120.500 -0.057 0.000 2.619 709 R HA 0.232 4.562 4.340 -0.016 0.000 0.268 709 R C 1.384 177.653 176.300 -0.052 0.000 0.990 709 R CA 1.510 57.576 56.100 -0.055 0.000 1.092 709 R CB 0.041 30.319 30.300 -0.037 0.000 0.935 709 R HN 1.165 nan 8.270 nan 0.000 0.415 710 G N 2.475 111.242 108.800 -0.055 0.000 2.225 710 G HA2 -0.297 3.654 3.960 -0.016 0.000 0.254 710 G HA3 -0.297 3.654 3.960 -0.016 0.000 0.254 710 G C -0.155 174.711 174.900 -0.056 0.000 0.988 710 G CA 0.389 45.461 45.100 -0.046 0.000 0.625 710 G HN 0.632 nan 8.290 nan 0.000 0.527 711 E N 1.989 122.144 120.200 -0.075 0.000 2.197 711 E HA 0.462 4.802 4.350 -0.016 0.000 0.281 711 E C -2.209 174.321 176.600 -0.117 0.000 0.995 711 E CA -1.802 54.548 56.400 -0.083 0.000 0.808 711 E CB 1.847 31.496 29.700 -0.084 0.000 1.093 711 E HN 0.237 nan 8.360 nan 0.000 0.394 712 P HA 0.186 nan 4.420 nan 0.000 0.278 712 P C -0.978 176.232 177.300 -0.149 0.000 1.238 712 P CA -0.448 62.583 63.100 -0.115 0.000 0.794 712 P CB 0.972 32.638 31.700 -0.058 0.000 0.955 713 N N 0.115 118.689 118.700 -0.210 0.000 2.242 713 N HA 0.255 4.985 4.740 -0.016 0.000 0.292 713 N C -0.594 174.888 175.510 -0.045 0.000 1.125 713 N CA -0.593 52.341 53.050 -0.194 0.000 0.783 713 N CB 2.553 40.802 38.487 -0.397 0.000 1.558 713 N HN 0.229 nan 8.380 nan 0.000 0.472 714 V N -0.079 119.797 119.914 -0.063 0.000 2.872 714 V HA 0.169 4.280 4.120 -0.016 0.000 0.307 714 V C 1.210 177.270 176.094 -0.056 0.000 1.072 714 V CA 0.072 62.263 62.300 -0.182 0.000 1.148 714 V CB 0.808 32.222 31.823 -0.681 0.000 0.954 714 V HN 0.836 nan 8.190 nan 0.000 0.490 715 S N 1.979 117.644 115.700 -0.058 0.000 2.554 715 S HA 0.154 4.615 4.470 -0.016 0.000 0.226 715 S C 0.715 175.288 174.600 -0.047 0.000 0.980 715 S CA 0.225 58.408 58.200 -0.027 0.000 0.939 715 S CB -0.594 62.637 63.200 0.052 0.000 0.832 715 S HN 1.149 nan 8.310 nan 0.000 0.486 716 Y N 1.140 121.460 120.300 0.033 0.000 2.532 716 Y HA 0.626 5.166 4.550 -0.017 0.000 0.283 716 Y C 0.070 175.979 175.900 0.014 0.000 1.181 716 Y CA -2.138 55.972 58.100 0.018 0.000 1.256 716 Y CB -1.184 37.298 38.460 0.036 0.000 1.112 716 Y HN 0.253 nan 8.280 nan 0.000 0.521 717 I N -1.959 118.572 120.570 -0.066 0.000 3.078 717 I HA 0.589 4.750 4.170 -0.016 0.000 0.318 717 I C 0.513 176.625 176.117 -0.009 0.000 1.016 717 I CA -1.734 59.554 61.300 -0.019 0.000 1.130 717 I CB 0.560 38.519 38.000 -0.070 0.000 1.397 717 I HN 0.181 nan 8.210 nan 0.000 0.570 718 C N 1.492 120.805 119.300 0.021 0.000 0.168 718 C HA -0.092 4.359 4.460 -0.016 0.000 0.017 718 C C 0.393 175.426 174.990 0.072 0.000 0.171 718 C CA -0.033 59.014 59.018 0.047 0.000 0.499 718 C CB -1.965 25.792 27.740 0.027 0.000 3.212 718 C HN 1.072 nan 8.230 nan 0.000 1.118 719 S N 4.845 120.610 115.700 0.109 0.000 2.565 719 S HA 0.494 4.954 4.470 -0.016 0.000 0.274 719 S C 0.222 174.917 174.600 0.159 0.000 1.309 719 S CA -0.211 58.057 58.200 0.113 0.000 1.043 719 S CB 0.881 64.144 63.200 0.105 0.000 0.939 719 S HN 0.912 nan 8.310 nan 0.000 0.504 720 R N 1.481 122.013 120.500 0.052 0.000 2.583 720 R HA -0.006 4.325 4.340 -0.016 0.000 0.274 720 R C -0.561 175.791 176.300 0.087 0.000 0.998 720 R CA 0.302 56.444 56.100 0.069 0.000 1.081 720 R CB -0.320 29.992 30.300 0.020 0.000 0.940 720 R HN 0.739 nan 8.270 nan 0.000 0.413 721 Y N -0.136 120.117 120.300 -0.079 0.000 2.951 721 Y HA -0.271 4.269 4.550 -0.017 0.000 0.448 721 Y C 0.410 176.084 175.900 -0.376 0.000 1.442 721 Y CA 1.140 59.063 58.100 -0.295 0.000 2.051 721 Y CB -1.984 36.097 38.460 -0.632 0.000 0.957 721 Y HN 0.758 nan 8.280 nan 0.000 0.456 722 Y N 0.391 120.899 120.300 0.348 0.000 2.507 722 Y HA 0.390 4.931 4.550 -0.016 0.000 0.254 722 Y C 1.028 177.139 175.900 0.351 0.000 1.171 722 Y CA -0.576 57.718 58.100 0.324 0.000 1.238 722 Y CB 0.228 38.803 38.460 0.191 0.000 1.148 722 Y HN -0.150 nan 8.280 nan 0.000 0.525 723 R N 1.428 122.111 120.500 0.306 0.000 2.347 723 R HA 0.458 4.789 4.340 -0.016 0.000 0.304 723 R C 0.378 176.597 176.300 -0.135 0.000 1.072 723 R CA -0.211 55.950 56.100 0.101 0.000 0.980 723 R CB 0.550 30.849 30.300 -0.002 0.000 0.986 723 R HN 0.208 nan 8.270 nan 0.000 0.448 724 A N 5.694 128.294 122.820 -0.367 0.000 2.445 724 A HA 0.158 4.468 4.320 -0.016 0.000 0.242 724 A C -1.377 175.717 177.584 -0.817 0.000 1.075 724 A CA -1.214 50.202 52.037 -1.034 0.000 0.777 724 A CB 0.031 18.734 19.000 -0.495 0.000 1.013 724 A HN 0.592 nan 8.150 nan 0.000 0.493 725 P HA -0.218 nan 4.420 nan 0.000 0.218 725 P C 1.071 178.173 177.300 -0.331 0.000 1.148 725 P CA 1.659 64.382 63.100 -0.629 0.000 0.822 725 P CB 0.014 31.435 31.700 -0.466 0.000 0.784 726 E N 0.383 120.469 120.200 -0.191 0.000 2.204 726 E HA -0.113 4.227 4.350 -0.016 0.000 0.194 726 E C 2.090 178.630 176.600 -0.101 0.000 0.989 726 E CA 0.822 57.213 56.400 -0.015 0.000 0.824 726 E CB -1.116 28.588 29.700 0.005 0.000 0.756 726 E HN 0.295 nan 8.360 nan 0.000 0.477 727 L N 0.495 121.578 121.223 -0.234 0.000 2.095 727 L HA -0.027 4.303 4.340 -0.016 0.000 0.204 727 L C 2.762 179.500 176.870 -0.220 0.000 1.080 727 L CA 0.760 55.452 54.840 -0.247 0.000 0.759 727 L CB -0.334 41.542 42.059 -0.305 0.000 0.914 727 L HN 0.052 nan 8.230 nan 0.000 0.439 728 I N -0.722 119.668 120.570 -0.300 0.000 2.286 728 I HA -0.311 3.850 4.170 -0.016 0.000 0.248 728 I C 1.955 177.848 176.117 -0.374 0.000 1.115 728 I CA 1.625 62.722 61.300 -0.338 0.000 1.392 728 I CB -0.250 37.462 38.000 -0.481 0.000 1.065 728 I HN 0.134 nan 8.210 nan 0.000 0.418 729 F N 0.809 120.565 119.950 -0.322 0.000 2.802 729 F HA 0.126 4.643 4.527 -0.018 0.000 0.300 729 F C 1.744 176.902 175.800 -1.071 0.000 1.168 729 F CA 0.356 58.017 58.000 -0.565 0.000 1.433 729 F CB -0.023 38.770 39.000 -0.345 0.000 1.115 729 F HN 0.236 nan 8.300 nan 0.000 0.582 730 G N 0.951 109.490 108.800 -0.435 0.000 2.160 730 G HA2 -0.200 3.750 3.960 -0.016 0.000 0.244 730 G HA3 -0.200 3.750 3.960 -0.016 0.000 0.244 730 G C 0.214 175.082 174.900 -0.054 0.000 1.022 730 G CA -0.126 44.809 45.100 -0.275 0.000 0.741 730 G HN 0.604 nan 8.290 nan 0.000 0.508 731 A N -0.218 122.599 122.820 -0.005 0.000 2.407 731 A HA 0.726 5.036 4.320 -0.016 0.000 0.248 731 A C 1.444 179.162 177.584 0.224 0.000 1.082 731 A CA 1.284 53.388 52.037 0.112 0.000 0.785 731 A CB 0.430 19.505 19.000 0.125 0.000 1.020 731 A HN 1.603 nan 8.150 nan 0.000 0.489 732 T N -1.978 112.667 114.554 0.152 0.000 3.040 732 T HA 0.141 4.482 4.350 -0.016 0.000 0.266 732 T C 0.098 174.719 174.700 -0.131 0.000 1.005 732 T CA 0.513 62.657 62.100 0.073 0.000 0.906 732 T CB -0.009 68.884 68.868 0.041 0.000 1.082 732 T HN 0.667 nan 8.240 nan 0.000 0.531 733 D N 1.001 121.364 120.400 -0.061 0.000 2.559 733 D HA 0.098 4.728 4.640 -0.016 0.000 0.234 733 D C 0.258 176.499 176.300 -0.098 0.000 1.226 733 D CA -0.795 53.132 54.000 -0.122 0.000 0.830 733 D CB -0.913 39.865 40.800 -0.038 0.000 1.028 733 D HN 0.615 nan 8.370 nan 0.000 0.492 734 Y N 0.438 120.727 120.300 -0.017 0.000 2.296 734 Y HA 0.479 5.019 4.550 -0.017 0.000 0.343 734 Y C 1.032 176.920 175.900 -0.019 0.000 1.292 734 Y CA -0.787 57.304 58.100 -0.016 0.000 1.490 734 Y CB 0.120 38.567 38.460 -0.022 0.000 1.359 734 Y HN -0.046 nan 8.280 nan 0.000 0.599 735 T N -2.931 111.738 114.554 0.192 0.000 2.804 735 T HA 0.318 4.658 4.350 -0.016 0.000 0.272 735 T C 0.707 175.478 174.700 0.118 0.000 0.986 735 T CA -0.445 61.706 62.100 0.084 0.000 0.999 735 T CB 0.967 69.858 68.868 0.037 0.000 1.307 735 T HN 0.613 nan 8.240 nan 0.000 0.586 736 S N 0.684 116.363 115.700 -0.034 0.000 2.507 736 S HA -0.036 4.424 4.470 -0.016 0.000 0.235 736 S C 2.097 176.688 174.600 -0.016 0.000 0.988 736 S CA 0.953 59.041 58.200 -0.188 0.000 0.944 736 S CB -0.732 62.026 63.200 -0.737 0.000 0.762 736 S HN 0.865 nan 8.310 nan 0.000 0.526 737 S N 2.063 117.809 115.700 0.077 0.000 2.547 737 S HA -0.055 4.406 4.470 -0.016 0.000 0.235 737 S C 1.691 176.423 174.600 0.219 0.000 0.980 737 S CA 0.648 58.950 58.200 0.170 0.000 0.941 737 S CB -0.973 62.316 63.200 0.149 0.000 0.763 737 S HN 0.776 nan 8.310 nan 0.000 0.532 738 I N -1.084 119.594 120.570 0.180 0.000 2.546 738 I HA 0.000 4.160 4.170 -0.016 0.000 0.255 738 I C 1.418 177.681 176.117 0.244 0.000 1.163 738 I CA 1.221 62.619 61.300 0.163 0.000 1.457 738 I CB -0.404 37.599 38.000 0.004 0.000 1.092 738 I HN -0.036 nan 8.210 nan 0.000 0.434 739 D N 1.479 122.038 120.400 0.264 0.000 2.183 739 D HA -0.061 4.569 4.640 -0.016 0.000 0.203 739 D C 2.493 178.964 176.300 0.284 0.000 0.969 739 D CA 1.072 55.238 54.000 0.276 0.000 0.842 739 D CB 0.010 41.037 40.800 0.379 0.000 0.957 739 D HN 0.306 nan 8.370 nan 0.000 0.484 740 V N 0.765 120.886 119.914 0.344 0.000 2.453 740 V HA -0.161 3.949 4.120 -0.016 0.000 0.247 740 V C 2.156 178.446 176.094 0.328 0.000 1.048 740 V CA 1.045 63.558 62.300 0.355 0.000 1.049 740 V CB -0.406 31.609 31.823 0.321 0.000 0.672 740 V HN 0.396 nan 8.190 nan 0.000 0.457 741 W N 1.194 122.597 121.300 0.171 0.000 2.355 741 W HA -0.201 4.450 4.660 -0.015 0.000 0.309 741 W C 2.446 179.077 176.519 0.186 0.000 1.206 741 W CA 2.030 59.472 57.345 0.162 0.000 1.284 741 W CB -0.476 29.058 29.460 0.124 0.000 1.145 741 W HN 0.327 nan 8.180 nan 0.000 0.502 742 S N 1.129 117.078 115.700 0.414 0.000 2.370 742 S HA -0.179 4.281 4.470 -0.016 0.000 0.226 742 S C 2.131 176.819 174.600 0.147 0.000 1.033 742 S CA 1.880 60.275 58.200 0.325 0.000 1.011 742 S CB -0.855 62.498 63.200 0.256 0.000 0.852 742 S HN 0.369 nan 8.310 nan 0.000 0.457 743 A N 1.404 124.268 122.820 0.072 0.000 1.969 743 A HA 0.112 4.422 4.320 -0.016 0.000 0.218 743 A C 2.319 179.896 177.584 -0.012 0.000 1.169 743 A CA 1.605 53.602 52.037 -0.065 0.000 0.635 743 A CB -1.305 17.566 19.000 -0.215 0.000 0.810 743 A HN 0.520 nan 8.150 nan 0.000 0.445 744 G N -0.904 107.910 108.800 0.024 0.000 2.422 744 G HA2 -0.247 3.704 3.960 -0.016 0.000 0.218 744 G HA3 -0.247 3.704 3.960 -0.016 0.000 0.218 744 G C 1.532 176.367 174.900 -0.109 0.000 1.146 744 G CA 1.305 46.365 45.100 -0.066 0.000 0.769 744 G HN 0.519 nan 8.290 nan 0.000 0.547 745 C N -0.128 119.121 119.300 -0.086 0.000 2.440 745 C HA 0.042 4.492 4.460 -0.016 0.000 0.278 745 C C 3.040 178.104 174.990 0.122 0.000 1.295 745 C CA 0.547 59.565 59.018 0.001 0.000 1.738 745 C CB -0.798 27.048 27.740 0.177 0.000 1.987 745 C HN 0.290 nan 8.230 nan 0.000 0.492 746 V N 0.899 120.897 119.914 0.140 0.000 2.307 746 V HA -0.175 3.936 4.120 -0.016 0.000 0.245 746 V C 2.369 178.488 176.094 0.041 0.000 1.045 746 V CA 1.901 64.261 62.300 0.099 0.000 1.024 746 V CB -0.763 31.044 31.823 -0.026 0.000 0.651 746 V HN 0.508 nan 8.190 nan 0.000 0.449 747 L N 1.279 122.500 121.223 -0.004 0.000 1.989 747 L HA -0.116 4.215 4.340 -0.016 0.000 0.211 747 L C 2.471 179.306 176.870 -0.059 0.000 1.071 747 L CA 2.585 57.404 54.840 -0.034 0.000 0.749 747 L CB -1.152 40.865 42.059 -0.071 0.000 0.890 747 L HN 0.210 nan 8.230 nan 0.000 0.431 748 A N -0.809 121.991 122.820 -0.033 0.000 1.908 748 A HA -0.303 4.007 4.320 -0.016 0.000 0.218 748 A C 2.348 179.996 177.584 0.107 0.000 1.181 748 A CA 1.985 54.079 52.037 0.096 0.000 0.627 748 A CB -0.837 18.213 19.000 0.084 0.000 0.818 748 A HN 0.688 nan 8.150 nan 0.000 0.445 749 E N -0.226 120.003 120.200 0.048 0.000 2.072 749 E HA -0.125 4.215 4.350 -0.016 0.000 0.191 749 E C 1.890 178.524 176.600 0.057 0.000 0.985 749 E CA 0.929 57.365 56.400 0.059 0.000 0.801 749 E CB -0.202 29.568 29.700 0.116 0.000 0.750 749 E HN 0.636 nan 8.360 nan 0.000 0.452 750 L N 0.520 121.768 121.223 0.043 0.000 2.141 750 L HA -0.160 4.171 4.340 -0.016 0.000 0.209 750 L C 2.419 179.291 176.870 0.003 0.000 1.094 750 L CA 0.663 55.517 54.840 0.025 0.000 0.763 750 L CB -0.233 41.849 42.059 0.038 0.000 0.908 750 L HN 0.269 nan 8.230 nan 0.000 0.437 751 L N -0.913 120.302 121.223 -0.013 0.000 2.131 751 L HA -0.147 4.183 4.340 -0.016 0.000 0.206 751 L C 2.343 179.264 176.870 0.085 0.000 1.087 751 L CA 0.885 55.698 54.840 -0.044 0.000 0.767 751 L CB -0.210 41.679 42.059 -0.284 0.000 0.917 751 L HN 0.232 nan 8.230 nan 0.000 0.441 752 L N -0.858 120.462 121.223 0.161 0.000 2.209 752 L HA 0.069 4.399 4.340 -0.016 0.000 0.207 752 L C 1.656 178.568 176.870 0.070 0.000 1.094 752 L CA 0.939 55.866 54.840 0.146 0.000 0.790 752 L CB -0.362 41.754 42.059 0.096 0.000 0.932 752 L HN 0.497 nan 8.230 nan 0.000 0.447 753 G N -0.107 108.726 108.800 0.055 0.000 2.176 753 G HA2 -0.236 3.715 3.960 -0.016 0.000 0.232 753 G HA3 -0.236 3.715 3.960 -0.016 0.000 0.232 753 G C 0.124 175.044 174.900 0.034 0.000 0.986 753 G CA 0.309 45.437 45.100 0.046 0.000 0.643 753 G HN 0.489 nan 8.290 nan 0.000 0.522 754 Q N -1.082 118.731 119.800 0.022 0.000 2.522 754 Q HA 0.649 4.980 4.340 -0.016 0.000 0.285 754 Q C -3.360 172.627 176.000 -0.021 0.000 0.982 754 Q CA -2.224 53.584 55.803 0.009 0.000 0.805 754 Q CB 1.799 30.529 28.738 -0.013 0.000 1.457 754 Q HN 0.078 nan 8.270 nan 0.000 0.394 755 P HA 0.014 nan 4.420 nan 0.000 0.264 755 P C -0.045 177.107 177.300 -0.248 0.000 1.183 755 P CA 0.191 63.225 63.100 -0.110 0.000 0.763 755 P CB 0.548 32.156 31.700 -0.153 0.000 0.807 756 I N 2.007 122.363 120.570 -0.357 0.000 2.500 756 I HA 0.011 4.172 4.170 -0.016 0.000 0.252 756 I C 0.309 176.022 176.117 -0.675 0.000 1.142 756 I CA 0.882 61.825 61.300 -0.595 0.000 1.451 756 I CB 0.162 37.641 38.000 -0.868 0.000 1.093 756 I HN 0.172 nan 8.210 nan 0.000 0.430 757 F N 2.785 122.613 119.950 -0.203 0.000 2.530 757 F HA 0.415 4.933 4.527 -0.015 0.000 0.318 757 F C -2.211 173.376 175.800 -0.355 0.000 1.356 757 F CA -2.256 55.629 58.000 -0.193 0.000 1.135 757 F CB 0.053 39.026 39.000 -0.046 0.000 1.315 757 F HN -0.032 nan 8.300 nan 0.000 0.549 758 P HA 0.504 nan 4.420 nan 0.000 0.274 758 P C 0.006 177.140 177.300 -0.277 0.000 1.256 758 P CA -0.039 62.606 63.100 -0.758 0.000 0.795 758 P CB 1.732 33.025 31.700 -0.678 0.000 1.038 759 G N -0.056 108.657 108.800 -0.144 0.000 2.378 759 G HA2 0.102 4.052 3.960 -0.016 0.000 0.302 759 G HA3 0.102 4.052 3.960 -0.016 0.000 0.302 759 G C -0.471 174.509 174.900 0.134 0.000 1.669 759 G CA -0.449 44.665 45.100 0.023 0.000 0.920 759 G HN 0.290 nan 8.290 nan 0.000 0.697 760 D N -0.276 120.185 120.400 0.102 0.000 2.333 760 D HA 0.159 4.789 4.640 -0.016 0.000 0.208 760 D C 1.686 178.036 176.300 0.082 0.000 0.984 760 D CA 1.527 55.590 54.000 0.106 0.000 0.873 760 D CB 0.648 41.494 40.800 0.077 0.000 0.935 760 D HN 0.678 nan 8.370 nan 0.000 0.521 761 S N -2.029 113.713 115.700 0.071 0.000 2.632 761 S HA 0.572 5.032 4.470 -0.016 0.000 0.289 761 S C 1.332 175.964 174.600 0.054 0.000 1.115 761 S CA -0.305 57.931 58.200 0.059 0.000 0.889 761 S CB 1.838 65.070 63.200 0.054 0.000 1.116 761 S HN -0.028 nan 8.310 nan 0.000 0.486 762 G N 0.611 109.435 108.800 0.041 0.000 2.442 762 G HA2 -0.175 3.775 3.960 -0.016 0.000 0.219 762 G HA3 -0.175 3.775 3.960 -0.016 0.000 0.219 762 G C 1.425 176.341 174.900 0.026 0.000 1.141 762 G CA 1.320 46.423 45.100 0.005 0.000 0.763 762 G HN 1.444 nan 8.290 nan 0.000 0.554 763 V N -0.808 119.166 119.914 0.100 0.000 2.407 763 V HA -0.120 3.990 4.120 -0.016 0.000 0.248 763 V C 2.124 178.335 176.094 0.195 0.000 1.055 763 V CA 2.465 64.901 62.300 0.226 0.000 1.049 763 V CB -0.561 31.369 31.823 0.178 0.000 0.662 763 V HN 0.149 nan 8.190 nan 0.000 0.455 764 D N 0.148 120.611 120.400 0.105 0.000 2.117 764 D HA -0.135 4.496 4.640 -0.016 0.000 0.198 764 D C 2.390 178.712 176.300 0.037 0.000 0.982 764 D CA 1.746 55.791 54.000 0.075 0.000 0.828 764 D CB -0.255 40.577 40.800 0.053 0.000 0.967 764 D HN 0.630 nan 8.370 nan 0.000 0.464 765 Q N -0.022 119.786 119.800 0.014 0.000 2.050 765 Q HA -0.039 4.291 4.340 -0.016 0.000 0.202 765 Q C 2.463 178.398 176.000 -0.108 0.000 0.980 765 Q CA 0.687 56.476 55.803 -0.023 0.000 0.840 765 Q CB -0.070 28.657 28.738 -0.017 0.000 0.898 765 Q HN 0.283 nan 8.270 nan 0.000 0.424 766 L N -0.118 121.013 121.223 -0.154 0.000 2.131 766 L HA -0.188 4.143 4.340 -0.016 0.000 0.210 766 L C 2.284 178.971 176.870 -0.304 0.000 1.092 766 L CA 0.638 55.290 54.840 -0.312 0.000 0.759 766 L CB -0.364 41.435 42.059 -0.432 0.000 0.903 766 L HN 0.128 nan 8.230 nan 0.000 0.435 767 V N -0.482 119.360 119.914 -0.120 0.000 2.295 767 V HA -0.241 3.869 4.120 -0.016 0.000 0.246 767 V C 2.521 178.589 176.094 -0.044 0.000 1.049 767 V CA 1.605 63.885 62.300 -0.033 0.000 1.024 767 V CB -0.409 31.480 31.823 0.111 0.000 0.648 767 V HN 0.422 nan 8.190 nan 0.000 0.447 768 E N -0.104 120.087 120.200 -0.015 0.000 2.110 768 E HA -0.162 4.178 4.350 -0.016 0.000 0.193 768 E C 2.124 178.766 176.600 0.071 0.000 0.988 768 E CA 1.319 57.755 56.400 0.060 0.000 0.804 768 E CB -0.285 29.497 29.700 0.137 0.000 0.745 768 E HN 0.583 nan 8.360 nan 0.000 0.458 769 I N 0.571 121.028 120.570 -0.188 0.000 2.202 769 I HA -0.233 3.928 4.170 -0.016 0.000 0.242 769 I C 2.409 178.416 176.117 -0.184 0.000 1.091 769 I CA 0.836 61.834 61.300 -0.502 0.000 1.368 769 I CB -0.219 37.411 38.000 -0.615 0.000 1.058 769 I HN 0.025 nan 8.210 nan 0.000 0.410 770 I N 0.621 121.121 120.570 -0.115 0.000 2.286 770 I HA -0.291 3.869 4.170 -0.016 0.000 0.248 770 I C 2.497 178.595 176.117 -0.033 0.000 1.115 770 I CA 1.351 62.632 61.300 -0.032 0.000 1.392 770 I CB -0.355 37.572 38.000 -0.121 0.000 1.065 770 I HN 0.158 nan 8.210 nan 0.000 0.418 771 K N 0.221 120.595 120.400 -0.044 0.000 2.074 771 K HA -0.172 4.139 4.320 -0.016 0.000 0.209 771 K C 1.996 178.569 176.600 -0.045 0.000 1.048 771 K CA 1.470 57.725 56.287 -0.054 0.000 0.926 771 K CB -0.079 32.394 32.500 -0.046 0.000 0.713 771 K HN 0.223 nan 8.250 nan 0.000 0.444 772 V N 0.939 120.816 119.914 -0.061 0.000 2.426 772 V HA -0.098 4.013 4.120 -0.016 0.000 0.242 772 V C 1.988 177.883 176.094 -0.332 0.000 1.036 772 V CA 1.098 63.255 62.300 -0.238 0.000 1.044 772 V CB -0.158 31.427 31.823 -0.397 0.000 0.688 772 V HN 0.239 nan 8.190 nan 0.000 0.462 773 L N 0.009 121.114 121.223 -0.196 0.000 2.446 773 L HA 0.421 4.752 4.340 -0.016 0.000 0.219 773 L C 1.139 178.041 176.870 0.052 0.000 1.116 773 L CA 0.874 55.640 54.840 -0.123 0.000 0.844 773 L CB -0.630 41.237 42.059 -0.320 0.000 0.970 773 L HN 0.572 nan 8.230 nan 0.000 0.457 774 G N 0.227 109.064 108.800 0.062 0.000 2.707 774 G HA2 -0.203 3.748 3.960 -0.016 0.000 0.686 774 G HA3 -0.203 3.748 3.960 -0.016 0.000 0.686 774 G C -0.243 174.750 174.900 0.155 0.000 1.315 774 G CA -0.744 44.411 45.100 0.091 0.000 0.832 774 G HN -0.041 nan 8.290 nan 0.000 0.573 775 T N 3.858 118.447 114.554 0.058 0.000 2.888 775 T HA 0.461 4.801 4.350 -0.016 0.000 0.301 775 T C -1.480 173.165 174.700 -0.092 0.000 1.001 775 T CA 0.389 62.477 62.100 -0.020 0.000 1.147 775 T CB 0.965 69.820 68.868 -0.022 0.000 0.931 775 T HN 0.633 nan 8.240 nan 0.000 0.541 776 P HA 0.139 nan 4.420 nan 0.000 0.276 776 P C 0.313 177.413 177.300 -0.334 0.000 1.235 776 P CA -0.471 62.273 63.100 -0.594 0.000 0.772 776 P CB 0.247 31.274 31.700 -1.122 0.000 0.871 777 T N 0.077 114.497 114.554 -0.223 0.000 2.855 777 T HA 0.052 4.392 4.350 -0.016 0.000 0.314 777 T C 1.404 175.955 174.700 -0.247 0.000 1.077 777 T CA -0.386 61.611 62.100 -0.171 0.000 1.095 777 T CB 0.726 69.539 68.868 -0.091 0.000 0.987 777 T HN 0.449 nan 8.240 nan 0.000 0.546 778 R N 0.461 120.819 120.500 -0.238 0.000 2.127 778 R HA -0.158 4.173 4.340 -0.016 0.000 0.238 778 R C 2.296 178.459 176.300 -0.228 0.000 1.134 778 R CA 1.925 57.841 56.100 -0.307 0.000 0.975 778 R CB -0.248 29.926 30.300 -0.210 0.000 0.865 778 R HN 0.937 nan 8.270 nan 0.000 0.447 779 E N 0.088 120.201 120.200 -0.145 0.000 2.072 779 E HA -0.208 4.132 4.350 -0.016 0.000 0.190 779 E C 1.881 178.422 176.600 -0.098 0.000 0.982 779 E CA 0.982 57.326 56.400 -0.093 0.000 0.803 779 E CB 0.086 29.756 29.700 -0.051 0.000 0.755 779 E HN 0.470 nan 8.360 nan 0.000 0.453 780 Q N 0.292 120.021 119.800 -0.118 0.000 2.124 780 Q HA -0.131 4.199 4.340 -0.016 0.000 0.202 780 Q C 2.261 178.162 176.000 -0.165 0.000 0.977 780 Q CA 1.351 57.094 55.803 -0.100 0.000 0.850 780 Q CB -0.004 28.663 28.738 -0.119 0.000 0.901 780 Q HN 0.390 nan 8.270 nan 0.000 0.429 781 I N 0.114 120.515 120.570 -0.281 0.000 2.226 781 I HA -0.298 3.862 4.170 -0.016 0.000 0.245 781 I C 2.557 178.530 176.117 -0.241 0.000 1.100 781 I CA 1.057 62.133 61.300 -0.373 0.000 1.374 781 I CB -0.282 37.384 38.000 -0.557 0.000 1.057 781 I HN 0.178 nan 8.210 nan 0.000 0.413 782 R N 1.016 121.421 120.500 -0.158 0.000 2.120 782 R HA -0.166 4.164 4.340 -0.016 0.000 0.234 782 R C 2.039 178.313 176.300 -0.043 0.000 1.123 782 R CA 1.257 57.315 56.100 -0.071 0.000 0.975 782 R CB 0.007 30.281 30.300 -0.045 0.000 0.866 782 R HN 0.381 nan 8.270 nan 0.000 0.446 783 E N 0.214 120.388 120.200 -0.043 0.000 2.106 783 E HA -0.189 4.152 4.350 -0.016 0.000 0.192 783 E C 2.016 178.621 176.600 0.010 0.000 0.984 783 E CA 1.381 57.779 56.400 -0.004 0.000 0.806 783 E CB -0.118 29.591 29.700 0.016 0.000 0.750 783 E HN 0.467 nan 8.360 nan 0.000 0.458 784 M N 0.100 119.695 119.600 -0.007 0.000 2.115 784 M HA -0.039 4.431 4.480 -0.016 0.000 0.261 784 M C 1.264 177.578 176.300 0.023 0.000 1.079 784 M CA 0.954 56.271 55.300 0.028 0.000 1.143 784 M CB 0.115 32.761 32.600 0.078 0.000 1.332 784 M HN -0.101 nan 8.290 nan 0.000 0.421 785 N N 0.490 119.169 118.700 -0.034 0.000 2.572 785 N HA 0.201 4.932 4.740 -0.016 0.000 0.287 785 N C -2.750 172.763 175.510 0.005 0.000 1.136 785 N CA -1.112 51.939 53.050 0.001 0.000 0.900 785 N CB 2.164 40.657 38.487 0.010 0.000 1.484 785 N HN -0.146 nan 8.380 nan 0.000 0.526 786 P HA 0.326 nan 4.420 nan 0.000 0.212 786 P C -0.756 176.590 177.300 0.076 0.000 1.816 786 P CA -0.018 63.112 63.100 0.050 0.000 0.944 786 P CB -0.034 31.686 31.700 0.033 0.000 1.896 787 N N -1.049 117.724 118.700 0.122 0.000 2.143 787 N HA -0.006 4.724 4.740 -0.016 0.000 0.294 787 N C -0.063 175.521 175.510 0.123 0.000 0.929 787 N CA 0.049 53.174 53.050 0.125 0.000 0.723 787 N CB -0.123 38.469 38.487 0.174 0.000 1.981 787 N HN 0.076 nan 8.380 nan 0.000 0.854 788 Y N 3.014 123.312 120.300 -0.003 0.000 2.597 788 Y HA -0.005 4.538 4.550 -0.012 0.000 0.336 788 Y C 2.170 178.020 175.900 -0.083 0.000 1.216 788 Y CA 0.501 58.603 58.100 0.004 0.000 1.463 788 Y CB 0.494 39.009 38.460 0.091 0.000 1.303 788 Y HN 0.073 nan 8.280 nan 0.000 0.576 789 T N 0.181 114.651 114.554 -0.139 0.000 2.571 789 T HA -0.143 4.197 4.350 -0.016 0.000 0.255 789 T C 0.557 175.103 174.700 -0.255 0.000 1.100 789 T CA 0.324 62.258 62.100 -0.276 0.000 1.199 789 T CB -0.465 68.271 68.868 -0.221 0.000 0.870 789 T HN 0.620 nan 8.240 nan 0.000 0.399 790 E N 1.077 121.276 120.200 -0.002 0.000 3.025 790 E HA -0.103 4.237 4.350 -0.016 0.000 0.248 790 E C -0.719 176.122 176.600 0.402 0.000 0.938 790 E CA 0.353 56.831 56.400 0.129 0.000 0.958 790 E CB -0.144 29.665 29.700 0.181 0.000 0.898 790 E HN 0.601 nan 8.360 nan 0.000 0.537 791 F N 3.004 122.993 119.950 0.065 0.000 2.746 791 F HA 0.101 4.621 4.527 -0.011 0.000 0.320 791 F C 1.127 176.981 175.800 0.090 0.000 1.097 791 F CA -0.610 57.431 58.000 0.069 0.000 1.195 791 F CB 0.697 39.704 39.000 0.013 0.000 1.056 791 F HN 0.277 nan 8.300 nan 0.000 0.562 792 K N 2.073 122.609 120.400 0.226 0.000 2.171 792 K HA 0.197 4.508 4.320 -0.016 0.000 0.274 792 K C -1.582 175.021 176.600 0.006 0.000 1.110 792 K CA 0.285 56.623 56.287 0.085 0.000 0.952 792 K CB -0.279 32.215 32.500 -0.010 0.000 1.309 792 K HN 0.144 nan 8.250 nan 0.000 0.414 793 F N 4.401 124.392 119.950 0.067 0.000 2.607 793 F HA 0.257 4.777 4.527 -0.011 0.000 0.322 793 F C -1.987 173.828 175.800 0.025 0.000 1.176 793 F CA -2.093 55.937 58.000 0.050 0.000 0.977 793 F CB 1.791 40.828 39.000 0.061 0.000 1.242 793 F HN 0.511 nan 8.300 nan 0.000 0.465 794 P HA -0.136 nan 4.420 nan 0.000 0.260 794 P C -1.066 176.310 177.300 0.126 0.000 1.147 794 P CA 0.389 63.584 63.100 0.159 0.000 0.758 794 P CB 0.418 32.208 31.700 0.150 0.000 0.744 795 Q N 3.122 122.965 119.800 0.073 0.000 2.664 795 Q HA 0.237 4.568 4.340 -0.016 0.000 0.223 795 Q C 0.087 176.103 176.000 0.027 0.000 1.298 795 Q CA -0.123 55.706 55.803 0.043 0.000 0.965 795 Q CB -0.138 28.617 28.738 0.029 0.000 1.510 795 Q HN 0.411 nan 8.270 nan 0.000 0.567 796 I N 2.823 123.407 120.570 0.024 0.000 2.499 796 I HA 0.056 4.216 4.170 -0.016 0.000 0.296 796 I C 0.701 176.821 176.117 0.005 0.000 0.992 796 I CA -0.321 60.982 61.300 0.005 0.000 1.297 796 I CB 0.846 38.842 38.000 -0.007 0.000 1.410 796 I HN 0.265 nan 8.210 nan 0.000 0.507 797 K N 5.647 126.045 120.400 -0.004 0.000 2.126 797 K HA 0.569 4.880 4.320 -0.016 0.000 0.257 797 K C -0.459 176.148 176.600 0.011 0.000 1.007 797 K CA -0.547 55.745 56.287 0.008 0.000 0.928 797 K CB 0.453 32.956 32.500 0.005 0.000 1.013 797 K HN 0.535 nan 8.250 nan 0.000 0.473 798 A N 2.262 125.100 122.820 0.031 0.000 2.548 798 A HA -0.035 4.276 4.320 -0.016 0.000 0.247 798 A C -0.263 177.345 177.584 0.040 0.000 1.067 798 A CA 0.047 52.103 52.037 0.031 0.000 0.757 798 A CB -0.620 18.412 19.000 0.054 0.000 0.996 798 A HN 0.735 nan 8.150 nan 0.000 0.504 799 H N 4.835 123.812 119.070 -0.156 0.000 2.800 799 H HA 0.344 4.891 4.556 -0.016 0.000 0.291 799 H C -2.233 172.968 175.328 -0.212 0.000 1.076 799 H CA -2.193 53.740 56.048 -0.191 0.000 1.452 799 H CB 0.590 30.194 29.762 -0.264 0.000 1.461 799 H HN 0.383 nan 8.280 nan 0.000 0.488 800 P HA -0.145 nan 4.420 nan 0.000 0.255 800 P C 0.491 177.649 177.300 -0.236 0.000 1.173 800 P CA 0.429 63.496 63.100 -0.055 0.000 0.780 800 P CB 0.021 31.738 31.700 0.028 0.000 0.758 801 W N 2.807 124.000 121.300 -0.178 0.000 2.331 801 W HA -0.175 4.476 4.660 -0.015 0.000 0.291 801 W C 2.292 178.733 176.519 -0.131 0.000 1.214 801 W CA 1.584 58.818 57.345 -0.186 0.000 1.228 801 W CB -1.023 28.416 29.460 -0.037 0.000 1.135 801 W HN 0.273 nan 8.180 nan 0.000 0.537 802 T N -0.454 114.200 114.554 0.166 0.000 2.915 802 T HA -0.211 4.129 4.350 -0.016 0.000 0.269 802 T C 1.627 176.350 174.700 0.038 0.000 1.071 802 T CA 1.396 63.575 62.100 0.132 0.000 1.132 802 T CB -0.191 68.732 68.868 0.092 0.000 0.878 802 T HN 0.150 nan 8.240 nan 0.000 0.479 803 K N 0.854 121.201 120.400 -0.088 0.000 2.418 803 K HA 0.076 4.386 4.320 -0.016 0.000 0.195 803 K C 1.801 178.262 176.600 -0.232 0.000 1.035 803 K CA 0.272 56.493 56.287 -0.111 0.000 1.003 803 K CB 0.089 32.566 32.500 -0.038 0.000 0.793 803 K HN 0.131 nan 8.250 nan 0.000 0.494 804 V N 0.947 120.613 119.914 -0.413 0.000 2.407 804 V HA -0.035 4.075 4.120 -0.016 0.000 0.245 804 V C 0.832 176.599 176.094 -0.545 0.000 1.041 804 V CA 1.126 63.070 62.300 -0.593 0.000 1.040 804 V CB -0.293 30.998 31.823 -0.886 0.000 0.671 804 V HN 0.090 nan 8.190 nan 0.000 0.455 805 F N 0.083 120.014 119.950 -0.032 0.000 2.408 805 F HA 0.508 5.025 4.527 -0.016 0.000 0.325 805 F C 0.956 176.745 175.800 -0.018 0.000 1.082 805 F CA -1.222 56.764 58.000 -0.024 0.000 1.032 805 F CB 0.443 39.429 39.000 -0.024 0.000 1.259 805 F HN 0.004 nan 8.300 nan 0.000 0.503 806 R N 1.895 122.514 120.500 0.200 0.000 2.734 806 R HA 0.245 4.576 4.340 -0.016 0.000 0.266 806 R C -2.710 173.645 176.300 0.091 0.000 1.044 806 R CA -1.347 54.816 56.100 0.105 0.000 1.128 806 R CB -0.560 29.790 30.300 0.084 0.000 1.010 806 R HN 0.247 nan 8.270 nan 0.000 0.461 807 P HA 0.011 nan 4.420 nan 0.000 0.268 807 P C -0.566 176.757 177.300 0.037 0.000 1.205 807 P CA 0.006 63.134 63.100 0.047 0.000 0.771 807 P CB 0.706 32.427 31.700 0.035 0.000 0.858 808 R N -1.811 118.706 120.500 0.029 0.000 3.584 808 R HA -0.066 4.264 4.340 -0.016 0.000 0.488 808 R C -0.108 176.195 176.300 0.005 0.000 0.869 808 R CA 0.658 56.768 56.100 0.016 0.000 1.325 808 R CB -2.505 27.804 30.300 0.015 0.000 2.015 808 R HN 0.508 nan 8.270 nan 0.000 0.489 809 T N 3.081 117.638 114.554 0.005 0.000 2.888 809 T HA 0.188 4.528 4.350 -0.016 0.000 0.301 809 T C -2.273 172.391 174.700 -0.061 0.000 1.001 809 T CA -0.588 61.485 62.100 -0.045 0.000 1.147 809 T CB 0.839 69.666 68.868 -0.068 0.000 0.931 809 T HN -0.052 nan 8.240 nan 0.000 0.541 810 P HA 0.103 nan 4.420 nan 0.000 0.260 810 P C -1.917 175.336 177.300 -0.078 0.000 1.185 810 P CA -1.200 61.882 63.100 -0.030 0.000 0.763 810 P CB 0.166 31.899 31.700 0.055 0.000 0.776 811 P HA -0.204 nan 4.420 nan 0.000 0.217 811 P C 1.053 178.310 177.300 -0.071 0.000 1.148 811 P CA 1.476 64.547 63.100 -0.048 0.000 0.828 811 P CB 0.082 31.773 31.700 -0.015 0.000 0.783 812 E N -0.412 119.777 120.200 -0.019 0.000 2.150 812 E HA -0.103 4.237 4.350 -0.016 0.000 0.193 812 E C 2.130 178.631 176.600 -0.165 0.000 0.985 812 E CA 1.375 57.805 56.400 0.049 0.000 0.814 812 E CB -1.122 28.686 29.700 0.180 0.000 0.752 812 E HN 0.179 nan 8.360 nan 0.000 0.466 813 A N 0.586 123.164 122.820 -0.404 0.000 1.898 813 A HA -0.132 4.178 4.320 -0.016 0.000 0.216 813 A C 2.204 179.301 177.584 -0.810 0.000 1.181 813 A CA 1.129 52.525 52.037 -1.068 0.000 0.620 813 A CB -0.570 17.832 19.000 -0.996 0.000 0.819 813 A HN 0.203 nan 8.150 nan 0.000 0.442 814 I N -0.299 119.944 120.570 -0.546 0.000 2.315 814 I HA -0.220 3.940 4.170 -0.016 0.000 0.248 814 I C 2.899 178.744 176.117 -0.453 0.000 1.117 814 I CA 0.914 61.961 61.300 -0.421 0.000 1.404 814 I CB -0.283 37.643 38.000 -0.123 0.000 1.071 814 I HN 0.339 nan 8.210 nan 0.000 0.419 815 A N 0.828 123.455 122.820 -0.322 0.000 1.898 815 A HA -0.189 4.121 4.320 -0.016 0.000 0.216 815 A C 2.242 179.608 177.584 -0.364 0.000 1.181 815 A CA 1.380 53.274 52.037 -0.238 0.000 0.620 815 A CB -0.731 18.255 19.000 -0.023 0.000 0.819 815 A HN 0.365 nan 8.150 nan 0.000 0.442 816 L N -0.096 120.779 121.223 -0.580 0.000 2.017 816 L HA -0.161 4.169 4.340 -0.016 0.000 0.208 816 L C 2.477 178.994 176.870 -0.588 0.000 1.073 816 L CA 2.084 56.428 54.840 -0.826 0.000 0.745 816 L CB -1.134 40.299 42.059 -1.044 0.000 0.894 816 L HN 0.458 nan 8.230 nan 0.000 0.432 817 C N -0.300 118.610 119.300 -0.651 0.000 2.393 817 C HA -0.203 4.248 4.460 -0.016 0.000 0.276 817 C C 3.245 177.770 174.990 -0.776 0.000 1.215 817 C CA 1.464 60.084 59.018 -0.663 0.000 1.743 817 C CB -1.329 25.956 27.740 -0.759 0.000 2.044 817 C HN 0.827 nan 8.230 nan 0.000 0.464 818 S N 0.452 115.529 115.700 -1.039 0.000 2.440 818 S HA -0.139 4.321 4.470 -0.016 0.000 0.238 818 S C 1.723 176.151 174.600 -0.287 0.000 1.010 818 S CA 1.195 58.910 58.200 -0.807 0.000 0.972 818 S CB -0.381 62.337 63.200 -0.803 0.000 0.774 818 S HN 0.568 nan 8.310 nan 0.000 0.501 819 R N 0.390 120.731 120.500 -0.265 0.000 2.280 819 R HA 0.406 4.737 4.340 -0.016 0.000 0.195 819 R C 1.788 178.039 176.300 -0.082 0.000 0.935 819 R CA 0.246 56.273 56.100 -0.120 0.000 1.033 819 R CB -0.568 29.673 30.300 -0.099 0.000 0.964 819 R HN 0.482 nan 8.270 nan 0.000 0.489 820 L N -0.183 120.960 121.223 -0.133 0.000 2.286 820 L HA 0.181 4.511 4.340 -0.016 0.000 0.203 820 L C 0.882 177.740 176.870 -0.019 0.000 1.068 820 L CA 0.365 55.174 54.840 -0.051 0.000 0.811 820 L CB 0.014 42.036 42.059 -0.061 0.000 0.989 820 L HN -0.060 nan 8.230 nan 0.000 0.467 821 L N 1.960 123.101 121.223 -0.136 0.000 2.466 821 L HA 0.199 4.529 4.340 -0.016 0.000 0.248 821 L C -0.328 176.631 176.870 0.148 0.000 1.240 821 L CA 0.002 54.704 54.840 -0.230 0.000 1.180 821 L CB -0.252 41.647 42.059 -0.267 0.000 1.413 821 L HN 0.164 nan 8.230 nan 0.000 0.406 822 E N 0.149 120.543 120.200 0.323 0.000 2.212 822 E HA 0.159 4.499 4.350 -0.016 0.000 0.268 822 E C -0.123 176.681 176.600 0.341 0.000 0.902 822 E CA -0.696 55.864 56.400 0.267 0.000 0.779 822 E CB 1.963 31.781 29.700 0.198 0.000 1.172 822 E HN 0.182 nan 8.360 nan 0.000 0.409 823 Y N 1.283 121.737 120.300 0.256 0.000 2.114 823 Y HA -0.142 4.399 4.550 -0.015 0.000 0.284 823 Y C 1.432 177.379 175.900 0.078 0.000 1.143 823 Y CA 1.134 59.303 58.100 0.116 0.000 1.135 823 Y CB -0.392 38.108 38.460 0.067 0.000 0.980 823 Y HN 0.281 nan 8.280 nan 0.000 0.499 824 T N 3.438 118.150 114.554 0.264 0.000 2.761 824 T HA 0.020 4.360 4.350 -0.016 0.000 0.287 824 T C -1.643 173.146 174.700 0.148 0.000 0.931 824 T CA -0.941 61.255 62.100 0.160 0.000 1.164 824 T CB 0.776 69.719 68.868 0.125 0.000 0.876 824 T HN 0.094 nan 8.240 nan 0.000 0.534 825 P HA -0.187 nan 4.420 nan 0.000 0.215 825 P C 1.907 179.276 177.300 0.115 0.000 1.163 825 P CA 1.384 64.559 63.100 0.125 0.000 0.894 825 P CB -0.201 31.559 31.700 0.099 0.000 0.791 826 T N -3.374 111.233 114.554 0.089 0.000 3.051 826 T HA 0.022 4.362 4.350 -0.016 0.000 0.269 826 T C 1.748 176.493 174.700 0.077 0.000 1.127 826 T CA 1.031 63.175 62.100 0.074 0.000 1.107 826 T CB -0.957 67.944 68.868 0.055 0.000 0.898 826 T HN 0.050 nan 8.240 nan 0.000 0.517 827 A N 1.321 124.196 122.820 0.092 0.000 2.123 827 A HA 0.246 4.556 4.320 -0.016 0.000 0.214 827 A C 1.418 179.055 177.584 0.090 0.000 1.152 827 A CA -0.256 51.834 52.037 0.088 0.000 0.728 827 A CB -0.272 18.789 19.000 0.101 0.000 0.814 827 A HN 0.533 nan 8.150 nan 0.000 0.464 828 R N -0.178 120.389 120.500 0.112 0.000 2.594 828 R HA 0.418 4.749 4.340 -0.016 0.000 0.272 828 R C -0.513 175.831 176.300 0.073 0.000 1.074 828 R CA -0.411 55.754 56.100 0.108 0.000 1.105 828 R CB 0.384 30.783 30.300 0.165 0.000 1.008 828 R HN 0.316 nan 8.270 nan 0.000 0.472 829 L N 1.407 122.651 121.223 0.034 0.000 2.483 829 L HA 0.044 4.374 4.340 -0.016 0.000 0.275 829 L C 1.181 178.061 176.870 0.018 0.000 1.220 829 L CA 0.107 54.949 54.840 0.004 0.000 0.833 829 L CB 0.191 42.215 42.059 -0.057 0.000 1.102 829 L HN 0.757 nan 8.230 nan 0.000 0.490 830 T N -1.600 112.964 114.554 0.016 0.000 2.874 830 T HA 0.269 4.609 4.350 -0.016 0.000 0.281 830 T C -1.909 172.787 174.700 -0.007 0.000 0.994 830 T CA -1.802 60.332 62.100 0.056 0.000 1.015 830 T CB 1.354 70.259 68.868 0.061 0.000 1.028 830 T HN 0.341 nan 8.240 nan 0.000 0.523 831 P HA -0.065 nan 4.420 nan 0.000 0.216 831 P C 1.605 178.870 177.300 -0.058 0.000 1.153 831 P CA 0.407 63.524 63.100 0.029 0.000 0.858 831 P CB -0.038 31.731 31.700 0.116 0.000 0.789 832 L N -0.138 121.080 121.223 -0.008 0.000 2.093 832 L HA -0.132 4.199 4.340 -0.016 0.000 0.208 832 L C 2.130 178.972 176.870 -0.047 0.000 1.085 832 L CA 1.876 56.703 54.840 -0.021 0.000 0.755 832 L CB -1.143 40.908 42.059 -0.013 0.000 0.904 832 L HN -0.058 nan 8.230 nan 0.000 0.435 833 E N -1.002 119.170 120.200 -0.046 0.000 2.106 833 E HA -0.176 4.164 4.350 -0.016 0.000 0.192 833 E C 2.195 178.778 176.600 -0.029 0.000 0.984 833 E CA 0.950 57.334 56.400 -0.027 0.000 0.806 833 E CB -0.223 29.468 29.700 -0.016 0.000 0.750 833 E HN 0.596 nan 8.360 nan 0.000 0.458 834 A N 0.702 123.410 122.820 -0.186 0.000 1.902 834 A HA -0.207 4.103 4.320 -0.016 0.000 0.217 834 A C 2.390 179.992 177.584 0.030 0.000 1.181 834 A CA 1.175 53.014 52.037 -0.328 0.000 0.623 834 A CB -0.916 17.273 19.000 -1.353 0.000 0.818 834 A HN 0.375 nan 8.150 nan 0.000 0.443 835 C N -1.004 118.254 119.300 -0.070 0.000 2.413 835 C HA 0.020 4.470 4.460 -0.016 0.000 0.277 835 C C 3.067 178.244 174.990 0.313 0.000 1.265 835 C CA 0.944 59.962 59.018 0.001 0.000 1.752 835 C CB -1.261 26.411 27.740 -0.113 0.000 1.998 835 C HN 0.678 nan 8.230 nan 0.000 0.489 836 A N -1.459 121.490 122.820 0.215 0.000 2.238 836 A HA 0.033 4.343 4.320 -0.016 0.000 0.208 836 A C 0.928 178.655 177.584 0.239 0.000 1.177 836 A CA 0.174 52.331 52.037 0.201 0.000 0.804 836 A CB -0.745 18.297 19.000 0.071 0.000 0.823 836 A HN 0.788 nan 8.150 nan 0.000 0.482 837 H N 0.911 120.128 119.070 0.246 0.000 2.852 837 H HA 0.053 4.599 4.556 -0.016 0.000 0.362 837 H C 1.629 177.055 175.328 0.164 0.000 1.122 837 H CA 0.986 57.132 56.048 0.163 0.000 1.419 837 H CB 1.034 30.867 29.762 0.118 0.000 1.401 837 H HN 0.370 nan 8.280 nan 0.000 0.609 838 S N 3.932 119.454 115.700 -0.297 0.000 2.447 838 S HA -0.190 4.270 4.470 -0.016 0.000 0.233 838 S C 1.981 176.629 174.600 0.079 0.000 1.006 838 S CA 0.742 58.884 58.200 -0.097 0.000 0.957 838 S CB -0.487 62.590 63.200 -0.205 0.000 0.773 838 S HN 0.635 nan 8.310 nan 0.000 0.507 839 F N 2.201 122.212 119.950 0.102 0.000 2.250 839 F HA 0.104 4.622 4.527 -0.016 0.000 0.301 839 F C 0.944 176.573 175.800 -0.285 0.000 1.077 839 F CA 0.427 58.317 58.000 -0.182 0.000 1.348 839 F CB -0.467 38.263 39.000 -0.450 0.000 1.040 839 F HN 0.203 nan 8.300 nan 0.000 0.509 840 F N 0.011 119.990 119.950 0.048 0.000 2.693 840 F HA 0.129 4.646 4.527 -0.016 0.000 0.303 840 F C 1.750 177.510 175.800 -0.067 0.000 1.097 840 F CA -0.279 57.671 58.000 -0.083 0.000 1.330 840 F CB -0.873 38.221 39.000 0.156 0.000 1.067 840 F HN -0.135 nan 8.300 nan 0.000 0.565 841 D N 0.782 121.225 120.400 0.071 0.000 2.149 841 D HA -0.240 4.390 4.640 -0.016 0.000 0.198 841 D C 2.193 178.497 176.300 0.006 0.000 0.990 841 D CA 1.302 55.328 54.000 0.043 0.000 0.839 841 D CB -0.164 40.638 40.800 0.004 0.000 0.948 841 D HN 0.432 nan 8.370 nan 0.000 0.460 842 E N 0.269 120.436 120.200 -0.055 0.000 2.160 842 E HA -0.156 4.184 4.350 -0.016 0.000 0.195 842 E C 2.084 178.655 176.600 -0.048 0.000 0.991 842 E CA 0.574 56.930 56.400 -0.073 0.000 0.810 842 E CB -0.092 29.528 29.700 -0.134 0.000 0.742 842 E HN 0.276 nan 8.360 nan 0.000 0.466 843 L N -0.037 121.160 121.223 -0.044 0.000 2.275 843 L HA -0.079 4.252 4.340 -0.016 0.000 0.215 843 L C 2.375 179.338 176.870 0.153 0.000 1.119 843 L CA 0.813 55.625 54.840 -0.045 0.000 0.790 843 L CB -0.231 41.692 42.059 -0.227 0.000 0.919 843 L HN 0.067 nan 8.230 nan 0.000 0.443 844 R N -0.571 120.027 120.500 0.163 0.000 2.317 844 R HA 0.019 4.349 4.340 -0.016 0.000 0.208 844 R C 0.396 176.779 176.300 0.138 0.000 0.914 844 R CA -0.184 56.032 56.100 0.192 0.000 1.060 844 R CB 0.013 30.367 30.300 0.089 0.000 1.015 844 R HN 0.185 nan 8.270 nan 0.000 0.498 845 D N 1.660 122.099 120.400 0.065 0.000 2.390 845 D HA 0.001 4.631 4.640 -0.016 0.000 0.249 845 D C -1.393 174.837 176.300 -0.117 0.000 1.144 845 D CA -1.836 52.152 54.000 -0.020 0.000 0.880 845 D CB 1.505 42.278 40.800 -0.045 0.000 1.182 845 D HN -0.040 nan 8.370 nan 0.000 0.451 846 P HA -0.121 nan 4.420 nan 0.000 0.219 846 P C 0.137 177.234 177.300 -0.337 0.000 1.146 846 P CA 1.132 63.814 63.100 -0.696 0.000 0.808 846 P CB 0.225 31.559 31.700 -0.609 0.000 0.779 847 N N -0.907 117.680 118.700 -0.188 0.000 2.236 847 N HA 0.084 4.814 4.740 -0.016 0.000 0.196 847 N C 0.201 175.657 175.510 -0.089 0.000 1.114 847 N CA -0.330 52.647 53.050 -0.121 0.000 0.859 847 N CB 0.395 38.825 38.487 -0.094 0.000 0.982 847 N HN -0.059 nan 8.380 nan 0.000 0.493 848 V N 1.755 121.619 119.914 -0.083 0.000 2.673 848 V HA 0.019 4.130 4.120 -0.016 0.000 0.303 848 V C -0.325 175.730 176.094 -0.065 0.000 1.046 848 V CA 0.547 62.804 62.300 -0.072 0.000 1.126 848 V CB 0.427 32.215 31.823 -0.059 0.000 0.934 848 V HN 0.116 nan 8.190 nan 0.000 0.487 849 K N 5.449 125.803 120.400 -0.077 0.000 2.509 849 K HA 0.518 4.828 4.320 -0.016 0.000 0.266 849 K C -0.967 175.578 176.600 -0.092 0.000 0.987 849 K CA -0.784 55.464 56.287 -0.066 0.000 0.868 849 K CB 2.055 34.525 32.500 -0.049 0.000 1.421 849 K HN 0.569 nan 8.250 nan 0.000 0.444 850 L N 2.238 123.418 121.223 -0.070 0.000 2.452 850 L HA 0.105 4.435 4.340 -0.016 0.000 0.267 850 L C -1.231 175.599 176.870 -0.066 0.000 1.188 850 L CA -1.514 53.275 54.840 -0.085 0.000 0.821 850 L CB 0.204 42.265 42.059 0.005 0.000 1.102 850 L HN 0.321 nan 8.230 nan 0.000 0.470 851 P HA -0.172 nan 4.420 nan 0.000 0.216 851 P C 0.581 177.899 177.300 0.029 0.000 1.150 851 P CA 1.343 64.429 63.100 -0.023 0.000 0.843 851 P CB -0.142 31.572 31.700 0.023 0.000 0.787 852 N N -1.210 117.529 118.700 0.066 0.000 2.535 852 N HA 0.015 4.745 4.740 -0.016 0.000 0.203 852 N C 1.155 176.683 175.510 0.030 0.000 1.301 852 N CA 0.554 53.639 53.050 0.057 0.000 0.859 852 N CB -0.768 37.765 38.487 0.077 0.000 1.055 852 N HN 0.088 nan 8.380 nan 0.000 0.457 853 G N 1.047 109.854 108.800 0.012 0.000 2.257 853 G HA2 -0.410 3.540 3.960 -0.016 0.000 0.267 853 G HA3 -0.410 3.540 3.960 -0.016 0.000 0.267 853 G C 0.301 175.202 174.900 0.001 0.000 0.984 853 G CA 0.504 45.605 45.100 0.001 0.000 0.626 853 G HN 0.607 nan 8.290 nan 0.000 0.540 854 R N 0.838 121.345 120.500 0.012 0.000 2.707 854 R HA 0.377 4.707 4.340 -0.016 0.000 0.270 854 R C -0.280 176.021 176.300 0.002 0.000 1.083 854 R CA -0.281 55.827 56.100 0.013 0.000 1.182 854 R CB 0.142 30.459 30.300 0.028 0.000 1.084 854 R HN 0.160 nan 8.270 nan 0.000 0.528 855 D N 0.697 121.099 120.400 0.004 0.000 2.339 855 D HA 0.054 4.684 4.640 -0.016 0.000 0.245 855 D C -0.192 176.105 176.300 -0.006 0.000 1.115 855 D CA 0.235 54.234 54.000 -0.001 0.000 0.917 855 D CB 1.209 42.013 40.800 0.006 0.000 1.192 855 D HN 0.559 nan 8.370 nan 0.000 0.428 856 T N -0.367 114.175 114.554 -0.020 0.000 2.813 856 T HA 0.461 4.801 4.350 -0.016 0.000 0.297 856 T C -2.195 172.480 174.700 -0.041 0.000 1.036 856 T CA -1.246 60.830 62.100 -0.040 0.000 1.044 856 T CB 0.712 69.535 68.868 -0.076 0.000 0.993 856 T HN 0.097 nan 8.240 nan 0.000 0.535 857 P HA 0.421 nan 4.420 nan 0.000 0.277 857 P C -0.676 176.550 177.300 -0.122 0.000 1.276 857 P CA -0.764 62.300 63.100 -0.060 0.000 0.788 857 P CB -0.066 31.611 31.700 -0.037 0.000 1.114 858 A N 0.594 123.339 122.820 -0.126 0.000 2.522 858 A HA 0.176 4.486 4.320 -0.016 0.000 0.256 858 A C 0.657 178.059 177.584 -0.303 0.000 1.086 858 A CA 0.356 52.285 52.037 -0.180 0.000 0.763 858 A CB -1.114 17.796 19.000 -0.150 0.000 1.024 858 A HN 0.555 nan 8.150 nan 0.000 0.502 859 L N 1.255 122.147 121.223 -0.551 0.000 2.993 859 L HA 0.239 4.569 4.340 -0.016 0.000 0.264 859 L C 0.271 176.662 176.870 -0.798 0.000 1.154 859 L CA 0.338 54.714 54.840 -0.773 0.000 0.972 859 L CB 0.254 41.542 42.059 -1.285 0.000 1.373 859 L HN 0.794 nan 8.230 nan 0.000 0.564 860 F N -0.847 119.086 119.950 -0.028 0.000 2.729 860 F HA 0.182 4.700 4.527 -0.016 0.000 0.315 860 F C 0.961 176.790 175.800 0.050 0.000 1.102 860 F CA -0.675 57.382 58.000 0.096 0.000 1.204 860 F CB -0.146 38.924 39.000 0.116 0.000 1.052 860 F HN 0.089 nan 8.300 nan 0.000 0.551 861 N N 0.720 119.394 118.700 -0.043 0.000 3.243 861 N HA 0.082 4.812 4.740 -0.016 0.000 0.310 861 N C -0.611 174.848 175.510 -0.084 0.000 1.313 861 N CA -0.345 52.686 53.050 -0.031 0.000 1.204 861 N CB -0.326 38.106 38.487 -0.092 0.000 1.483 861 N HN 0.026 nan 8.380 nan 0.000 0.553 862 F N 1.346 121.327 119.950 0.053 0.000 2.518 862 F HA 0.073 4.590 4.527 -0.016 0.000 0.359 862 F C 1.769 177.595 175.800 0.044 0.000 1.118 862 F CA -0.289 57.744 58.000 0.054 0.000 1.287 862 F CB 0.812 39.861 39.000 0.082 0.000 1.132 862 F HN 0.198 nan 8.300 nan 0.000 0.587 863 T N -1.856 112.844 114.554 0.244 0.000 2.910 863 T HA 0.255 4.595 4.350 -0.016 0.000 0.279 863 T C 1.000 175.800 174.700 0.167 0.000 0.989 863 T CA -0.579 61.622 62.100 0.168 0.000 0.968 863 T CB 1.301 70.258 68.868 0.148 0.000 1.135 863 T HN 0.522 nan 8.240 nan 0.000 0.562 864 T N 0.332 114.953 114.554 0.113 0.000 2.777 864 T HA -0.116 4.224 4.350 -0.016 0.000 0.266 864 T C 1.978 176.716 174.700 0.063 0.000 1.040 864 T CA 1.695 63.841 62.100 0.076 0.000 1.141 864 T CB -0.449 68.451 68.868 0.053 0.000 0.868 864 T HN 0.715 nan 8.240 nan 0.000 0.444 865 Q N 1.569 121.413 119.800 0.073 0.000 2.030 865 Q HA -0.140 4.190 4.340 -0.016 0.000 0.204 865 Q C 2.127 178.146 176.000 0.031 0.000 0.986 865 Q CA 2.031 57.836 55.803 0.003 0.000 0.843 865 Q CB -0.433 28.324 28.738 0.031 0.000 0.904 865 Q HN 0.607 nan 8.270 nan 0.000 0.420 866 E N -0.858 119.456 120.200 0.190 0.000 2.130 866 E HA -0.180 4.160 4.350 -0.016 0.000 0.196 866 E C 1.609 178.317 176.600 0.180 0.000 0.998 866 E CA 1.330 57.893 56.400 0.271 0.000 0.806 866 E CB -0.077 29.880 29.700 0.428 0.000 0.738 866 E HN 0.442 nan 8.360 nan 0.000 0.459 867 L N 0.127 121.423 121.223 0.122 0.000 2.529 867 L HA -0.002 4.329 4.340 -0.016 0.000 0.223 867 L C 2.327 179.198 176.870 0.000 0.000 1.113 867 L CA 0.474 55.331 54.840 0.029 0.000 0.861 867 L CB -0.030 42.027 42.059 -0.004 0.000 1.012 867 L HN 0.116 nan 8.230 nan 0.000 0.461 868 S N -0.162 115.537 115.700 -0.002 0.000 2.413 868 S HA -0.326 4.134 4.470 -0.016 0.000 0.237 868 S C 2.172 176.758 174.600 -0.023 0.000 1.044 868 S CA 1.790 59.975 58.200 -0.024 0.000 1.024 868 S CB -0.905 62.261 63.200 -0.057 0.000 0.829 868 S HN 0.589 nan 8.310 nan 0.000 0.475 869 S N 1.383 117.073 115.700 -0.016 0.000 2.447 869 S HA -0.011 4.450 4.470 -0.016 0.000 0.233 869 S C 0.783 175.377 174.600 -0.010 0.000 1.006 869 S CA 0.948 59.144 58.200 -0.007 0.000 0.957 869 S CB -0.469 62.739 63.200 0.012 0.000 0.773 869 S HN 0.593 nan 8.310 nan 0.000 0.507 870 N N 0.339 119.027 118.700 -0.019 0.000 3.029 870 N HA 0.283 5.014 4.740 -0.016 0.000 0.198 870 N C -2.867 172.619 175.510 -0.041 0.000 1.444 870 N CA -1.120 51.914 53.050 -0.026 0.000 0.784 870 N CB 0.960 39.432 38.487 -0.025 0.000 1.539 870 N HN -0.072 nan 8.380 nan 0.000 0.582 871 P HA -0.086 nan 4.420 nan 0.000 0.216 871 P C -1.426 175.844 177.300 -0.050 0.000 1.154 871 P CA 1.328 64.405 63.100 -0.039 0.000 0.865 871 P CB -0.372 31.314 31.700 -0.023 0.000 0.789 872 P HA -0.105 nan 4.420 nan 0.000 0.221 872 P C 1.430 178.696 177.300 -0.057 0.000 1.145 872 P CA 0.991 64.066 63.100 -0.042 0.000 0.795 872 P CB -0.555 31.127 31.700 -0.030 0.000 0.775 873 L N -1.130 120.050 121.223 -0.072 0.000 2.265 873 L HA -0.141 4.190 4.340 -0.016 0.000 0.215 873 L C 2.285 179.078 176.870 -0.129 0.000 1.117 873 L CA 1.044 55.829 54.840 -0.090 0.000 0.782 873 L CB -0.861 41.137 42.059 -0.102 0.000 0.914 873 L HN 0.001 nan 8.230 nan 0.000 0.441 874 A N 0.152 122.886 122.820 -0.144 0.000 2.024 874 A HA -0.232 4.078 4.320 -0.016 0.000 0.220 874 A C 2.350 179.872 177.584 -0.102 0.000 1.164 874 A CA 2.065 54.005 52.037 -0.162 0.000 0.643 874 A CB -0.826 18.104 19.000 -0.116 0.000 0.806 874 A HN 0.547 nan 8.150 nan 0.000 0.451 875 T N -2.458 112.051 114.554 -0.075 0.000 2.977 875 T HA 0.000 4.341 4.350 -0.016 0.000 0.271 875 T C 1.579 176.245 174.700 -0.057 0.000 1.105 875 T CA 1.547 63.612 62.100 -0.058 0.000 1.116 875 T CB -0.376 68.465 68.868 -0.045 0.000 0.878 875 T HN 0.429 nan 8.240 nan 0.000 0.509 876 I N -0.488 120.048 120.570 -0.057 0.000 3.194 876 I HA 0.211 4.372 4.170 -0.016 0.000 0.271 876 I C 2.293 178.401 176.117 -0.014 0.000 1.150 876 I CA 0.090 61.371 61.300 -0.033 0.000 1.440 876 I CB -0.004 37.987 38.000 -0.015 0.000 1.276 876 I HN 0.118 nan 8.210 nan 0.000 0.457 877 L N 1.237 122.433 121.223 -0.045 0.000 2.079 877 L HA -0.103 4.227 4.340 -0.016 0.000 0.210 877 L C 0.817 177.767 176.870 0.133 0.000 1.081 877 L CA 1.294 56.138 54.840 0.008 0.000 0.752 877 L CB -0.234 41.586 42.059 -0.399 0.000 0.896 877 L HN 0.166 nan 8.230 nan 0.000 0.433 878 I N 1.645 122.212 120.570 -0.006 0.000 2.307 878 I HA 0.201 4.361 4.170 -0.016 0.000 0.287 878 I C -2.061 173.918 176.117 -0.231 0.000 1.054 878 I CA -2.001 59.264 61.300 -0.059 0.000 1.218 878 I CB 0.902 38.901 38.000 -0.002 0.000 1.398 878 I HN -0.145 nan 8.210 nan 0.000 0.475 879 P HA 0.175 nan 4.420 nan 0.000 0.272 879 P C -2.276 174.797 177.300 -0.379 0.000 1.223 879 P CA -1.363 61.484 63.100 -0.422 0.000 0.784 879 P CB 0.439 31.798 31.700 -0.569 0.000 0.923 880 P HA -0.243 nan 4.420 nan 0.000 0.217 880 P C 1.492 178.716 177.300 -0.126 0.000 1.162 880 P CA 2.138 65.166 63.100 -0.120 0.000 0.901 880 P CB -0.801 30.871 31.700 -0.046 0.000 0.793 881 H N -1.144 117.853 119.070 -0.122 0.000 2.489 881 H HA 0.030 4.576 4.556 -0.016 0.000 0.295 881 H C 1.569 176.839 175.328 -0.095 0.000 1.082 881 H CA 1.445 57.434 56.048 -0.097 0.000 1.295 881 H CB -1.076 28.631 29.762 -0.092 0.000 1.380 881 H HN 0.086 nan 8.280 nan 0.000 0.548 882 A N 0.935 123.367 122.820 -0.646 0.000 2.167 882 A HA 0.077 4.388 4.320 -0.016 0.000 0.214 882 A C 2.011 179.496 177.584 -0.164 0.000 1.151 882 A CA 0.453 52.244 52.037 -0.410 0.000 0.735 882 A CB -0.142 18.512 19.000 -0.576 0.000 0.802 882 A HN 0.489 nan 8.150 nan 0.000 0.467 883 R N -0.655 119.758 120.500 -0.145 0.000 2.334 883 R HA 0.316 4.646 4.340 -0.016 0.000 0.216 883 R C -0.408 175.872 176.300 -0.035 0.000 0.905 883 R CA -0.210 55.848 56.100 -0.070 0.000 1.064 883 R CB 0.091 30.349 30.300 -0.070 0.000 1.046 883 R HN 0.405 nan 8.270 nan 0.000 0.508 884 I N 1.944 122.499 120.570 -0.024 0.000 2.598 884 I HA -0.132 4.029 4.170 -0.016 0.000 0.284 884 I C 1.777 177.897 176.117 0.004 0.000 1.140 884 I CA 0.347 61.647 61.300 -0.001 0.000 1.420 884 I CB 0.832 38.842 38.000 0.018 0.000 1.387 884 I HN 0.200 nan 8.210 nan 0.000 0.553 885 Q N 5.279 125.081 119.800 0.003 0.000 1.948 885 Q HA -0.126 4.204 4.340 -0.016 0.000 0.205 885 Q C 1.010 177.016 176.000 0.010 0.000 0.992 885 Q CA 1.608 57.414 55.803 0.006 0.000 0.849 885 Q CB 0.024 28.765 28.738 0.004 0.000 0.918 885 Q HN 0.897 nan 8.270 nan 0.000 0.421 886 A N 0.000 122.826 122.820 0.010 0.000 2.254 886 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 886 A CA 0.000 52.044 52.037 0.011 0.000 0.836 886 A CB 0.000 19.010 19.000 0.016 0.000 0.831 886 A HN 0.000 nan 8.150 nan 0.000 0.486