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 3c0z_1_C DATA FIRST_RESID 519 DATA SEQUENCE TTGLIYDSVM LKHQCSCGDN SRHPEHAGRI QSIWSRLQER GLRSQCECLR DATA SEQUENCE GRKASLEELQ SVHSERHVLL YGTNPXXXXX XXXXXXXXXX XXXXXXXLPC DATA SEQUENCE GGVGVDTDTI WNELHSSNAA RWAAGSVTDL AFKVASRELK NGFAVVRPPG DATA SEQUENCE HHADHSTAMG FCFFNSVAIA CRQLQQQSKA SKILIVDWDV HHGNGTQQTF DATA SEQUENCE YQDPSVLYIS LHRHDDGNFF PGSGAVDEVG AGSGEGFNVN VAWAGGLDPP DATA SEQUENCE MGDPEYLAAF RIVVMPIARE FSPDLVLVSA GFDAAEGHPA PLGGYHVSAK DATA SEQUENCE CFGYMTQQLM NLAGGAVVLA LEGGHDLTAI CDASEACVAA LLGNRVDPLS DATA SEQUENCE EEGWKQKPNL NAIRSLEAVI RVHSKYWGCM Q 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 519 T HA 0.000 nan 4.350 nan 0.000 0.228 519 T C 0.000 174.745 174.700 0.075 0.000 1.109 519 T CA 0.000 62.137 62.100 0.061 0.000 1.349 519 T CB 0.000 68.904 68.868 0.061 0.000 0.612 520 T N 1.524 116.130 114.554 0.086 0.000 2.856 520 T HA 0.605 4.957 4.350 0.004 0.000 0.292 520 T C 0.842 175.617 174.700 0.125 0.000 0.980 520 T CA -0.273 61.894 62.100 0.111 0.000 1.091 520 T CB 0.905 69.847 68.868 0.123 0.000 0.936 520 T HN 0.975 nan 8.240 nan 0.000 0.503 521 G N 2.141 111.027 108.800 0.143 0.000 2.395 521 G HA2 0.607 4.569 3.960 0.004 0.000 0.283 521 G HA3 0.607 4.569 3.960 0.004 0.000 0.283 521 G C -0.902 174.126 174.900 0.212 0.000 1.178 521 G CA -0.615 44.581 45.100 0.159 0.000 0.837 521 G HN 0.650 nan 8.290 nan 0.000 0.518 522 L N 2.396 123.763 121.223 0.240 0.000 2.365 522 L HA 0.512 4.855 4.340 0.004 0.000 0.273 522 L C -0.362 176.668 176.870 0.266 0.000 1.000 522 L CA -0.908 54.117 54.840 0.309 0.000 0.819 522 L CB 2.103 44.429 42.059 0.446 0.000 1.284 522 L HN 0.250 nan 8.230 nan 0.000 0.418 523 I N 2.675 123.331 120.570 0.144 0.000 2.441 523 I HA 0.495 4.667 4.170 0.004 0.000 0.295 523 I C -1.110 174.958 176.117 -0.081 0.000 0.994 523 I CA -0.746 60.584 61.300 0.051 0.000 1.144 523 I CB 1.724 39.738 38.000 0.023 0.000 1.314 523 I HN 0.582 nan 8.210 nan 0.000 0.445 524 Y N 4.126 124.191 120.300 -0.393 0.000 2.521 524 Y HA 0.467 5.019 4.550 0.004 0.000 0.326 524 Y C -2.114 173.514 175.900 -0.452 0.000 1.176 524 Y CA -0.840 56.850 58.100 -0.684 0.000 1.079 524 Y CB 1.954 39.330 38.460 -1.806 0.000 1.341 524 Y HN 0.694 nan 8.280 nan 0.000 0.456 525 D N 1.555 121.359 120.400 -0.994 0.000 2.927 525 D HA 0.317 4.959 4.640 0.004 0.000 0.219 525 D C -0.063 175.663 176.300 -0.956 0.000 1.248 525 D CA 0.095 53.673 54.000 -0.704 0.000 0.861 525 D CB 1.932 42.564 40.800 -0.279 0.000 1.677 525 D HN 0.472 nan 8.370 nan 0.000 0.511 526 S N 0.852 116.178 115.700 -0.625 0.000 2.469 526 S HA -0.131 4.342 4.470 0.004 0.000 0.238 526 S C 1.965 176.284 174.600 -0.468 0.000 0.998 526 S CA 0.629 58.559 58.200 -0.451 0.000 0.957 526 S CB -0.321 62.774 63.200 -0.175 0.000 0.764 526 S HN 0.401 nan 8.310 nan 0.000 0.514 527 V N 1.941 121.483 119.914 -0.619 0.000 2.428 527 V HA -0.274 3.848 4.120 0.004 0.000 0.255 527 V C 2.408 178.198 176.094 -0.508 0.000 1.080 527 V CA 2.404 64.293 62.300 -0.686 0.000 1.083 527 V CB -0.927 30.125 31.823 -1.285 0.000 0.665 527 V HN 0.581 nan 8.190 nan 0.000 0.461 528 M N -1.195 118.110 119.600 -0.490 0.000 2.541 528 M HA 0.096 4.579 4.480 0.004 0.000 0.252 528 M C 1.823 178.006 176.300 -0.195 0.000 1.125 528 M CA 0.901 56.027 55.300 -0.290 0.000 1.091 528 M CB -0.074 32.370 32.600 -0.261 0.000 1.420 528 M HN 0.301 nan 8.290 nan 0.000 0.486 529 L N -0.113 120.969 121.223 -0.234 0.000 2.201 529 L HA -0.168 4.175 4.340 0.004 0.000 0.212 529 L C 1.913 178.692 176.870 -0.152 0.000 1.105 529 L CA 1.086 55.840 54.840 -0.143 0.000 0.775 529 L CB -0.698 41.292 42.059 -0.115 0.000 0.913 529 L HN 0.271 nan 8.230 nan 0.000 0.440 530 K N -0.843 119.422 120.400 -0.225 0.000 2.486 530 K HA -0.071 4.251 4.320 0.004 0.000 0.194 530 K C 0.384 176.881 176.600 -0.172 0.000 1.033 530 K CA 0.043 56.131 56.287 -0.330 0.000 1.004 530 K CB -0.182 31.941 32.500 -0.629 0.000 0.798 530 K HN 0.198 nan 8.250 nan 0.000 0.495 531 H N 2.787 121.750 119.070 -0.179 0.000 3.015 531 H HA 0.045 4.604 4.556 0.004 0.000 0.268 531 H C -0.808 174.451 175.328 -0.114 0.000 1.113 531 H CA 0.175 56.137 56.048 -0.143 0.000 1.479 531 H CB -0.064 29.629 29.762 -0.115 0.000 1.493 531 H HN 0.090 nan 8.280 nan 0.000 0.486 532 Q N 3.182 122.788 119.800 -0.324 0.000 2.545 532 Q HA 0.239 4.582 4.340 0.004 0.000 0.273 532 Q C -1.179 174.661 176.000 -0.267 0.000 0.975 532 Q CA -0.978 54.629 55.803 -0.327 0.000 0.876 532 Q CB 0.280 28.911 28.738 -0.178 0.000 1.472 532 Q HN 0.575 nan 8.270 nan 0.000 0.389 533 C N 1.866 120.978 119.300 -0.314 0.000 2.679 533 C HA 0.150 4.613 4.460 0.004 0.000 0.417 533 C C 2.125 177.042 174.990 -0.122 0.000 1.302 533 C CA 0.774 59.626 59.018 -0.277 0.000 1.973 533 C CB 0.209 27.619 27.740 -0.551 0.000 2.715 533 C HN 0.994 nan 8.230 nan 0.000 0.628 534 S N 2.609 118.266 115.700 -0.073 0.000 2.442 534 S HA -0.181 4.292 4.470 0.004 0.000 0.236 534 S C 1.784 176.382 174.600 -0.003 0.000 1.007 534 S CA 1.443 59.626 58.200 -0.029 0.000 0.965 534 S CB -1.107 62.085 63.200 -0.014 0.000 0.773 534 S HN 1.080 nan 8.310 nan 0.000 0.504 535 C N 1.119 120.432 119.300 0.023 0.000 2.432 535 C HA 0.457 4.919 4.460 0.004 0.000 0.282 535 C C 2.184 177.195 174.990 0.035 0.000 1.388 535 C CA -0.355 58.692 59.018 0.048 0.000 1.777 535 C CB -1.929 25.875 27.740 0.106 0.000 1.882 535 C HN 1.031 nan 8.230 nan 0.000 0.520 536 G N 1.153 109.967 108.800 0.024 0.000 2.198 536 G HA2 -0.227 3.735 3.960 0.004 0.000 0.260 536 G HA3 -0.227 3.735 3.960 0.004 0.000 0.260 536 G C -0.410 174.500 174.900 0.016 0.000 1.025 536 G CA 0.768 45.871 45.100 0.005 0.000 0.769 536 G HN 0.780 nan 8.290 nan 0.000 0.507 537 D N -0.227 120.214 120.400 0.068 0.000 2.454 537 D HA 0.436 5.078 4.640 0.004 0.000 0.225 537 D C 1.220 177.531 176.300 0.018 0.000 1.081 537 D CA -0.843 53.172 54.000 0.024 0.000 0.864 537 D CB 0.169 40.964 40.800 -0.008 0.000 1.040 537 D HN 0.003 nan 8.370 nan 0.000 0.517 538 N N 1.374 120.034 118.700 -0.067 0.000 2.461 538 N HA -0.095 4.647 4.740 0.004 0.000 0.188 538 N C 1.558 176.964 175.510 -0.173 0.000 1.134 538 N CA 0.180 53.134 53.050 -0.159 0.000 0.878 538 N CB 0.314 38.576 38.487 -0.376 0.000 0.972 538 N HN 0.404 nan 8.380 nan 0.000 0.456 539 S N 1.758 117.384 115.700 -0.123 0.000 2.348 539 S HA -0.108 4.364 4.470 0.004 0.000 0.219 539 S C 1.853 176.381 174.600 -0.120 0.000 1.033 539 S CA 0.671 58.813 58.200 -0.097 0.000 0.974 539 S CB 0.108 63.264 63.200 -0.074 0.000 0.868 539 S HN 0.477 nan 8.310 nan 0.000 0.459 540 R N -0.225 120.153 120.500 -0.204 0.000 2.276 540 R HA 0.140 4.483 4.340 0.004 0.000 0.196 540 R C -0.055 175.974 176.300 -0.451 0.000 0.961 540 R CA 0.485 56.393 56.100 -0.321 0.000 1.024 540 R CB -0.332 29.739 30.300 -0.381 0.000 0.940 540 R HN 0.433 nan 8.270 nan 0.000 0.480 541 H N 1.156 120.181 119.070 -0.074 0.000 2.691 541 H HA 0.233 4.791 4.556 0.004 0.000 0.281 541 H C -2.033 173.206 175.328 -0.148 0.000 1.121 541 H CA -2.545 53.429 56.048 -0.123 0.000 1.254 541 H CB 1.756 31.439 29.762 -0.132 0.000 1.390 541 H HN 0.025 nan 8.280 nan 0.000 0.491 542 P HA -0.145 nan 4.420 nan 0.000 0.216 542 P C 0.878 178.064 177.300 -0.190 0.000 1.150 542 P CA 0.996 63.962 63.100 -0.223 0.000 0.837 542 P CB 0.605 32.109 31.700 -0.328 0.000 0.786 543 E N 0.972 120.881 120.200 -0.484 0.000 1.852 543 E HA 0.013 4.366 4.350 0.004 0.000 0.276 543 E C -0.349 176.120 176.600 -0.218 0.000 1.163 543 E CA -0.172 55.977 56.400 -0.419 0.000 1.117 543 E CB -0.876 28.361 29.700 -0.771 0.000 1.124 543 E HN 0.438 nan 8.360 nan 0.000 0.458 544 H N -1.079 117.927 119.070 -0.107 0.000 2.676 544 H HA 0.648 5.206 4.556 0.004 0.000 0.352 544 H C 0.903 176.220 175.328 -0.018 0.000 1.193 544 H CA -0.260 55.741 56.048 -0.078 0.000 1.243 544 H CB 1.227 30.961 29.762 -0.048 0.000 1.751 544 H HN 0.021 nan 8.280 nan 0.000 0.567 545 A N 1.250 124.131 122.820 0.101 0.000 1.978 545 A HA -0.078 4.245 4.320 0.004 0.000 0.220 545 A C 2.346 179.985 177.584 0.092 0.000 1.170 545 A CA 1.617 53.687 52.037 0.054 0.000 0.636 545 A CB -1.610 17.407 19.000 0.029 0.000 0.810 545 A HN 0.954 nan 8.150 nan 0.000 0.448 546 G N -0.455 108.499 108.800 0.256 0.000 2.462 546 G HA2 -0.230 3.733 3.960 0.004 0.000 0.220 546 G HA3 -0.230 3.733 3.960 0.004 0.000 0.220 546 G C 1.668 176.620 174.900 0.086 0.000 1.121 546 G CA 0.872 46.117 45.100 0.241 0.000 0.758 546 G HN 0.621 nan 8.290 nan 0.000 0.559 547 R N 0.334 120.743 120.500 -0.152 0.000 2.103 547 R HA -0.130 4.213 4.340 0.004 0.000 0.234 547 R C 2.676 179.032 176.300 0.093 0.000 1.132 547 R CA 1.958 58.028 56.100 -0.051 0.000 0.925 547 R CB -0.651 29.586 30.300 -0.104 0.000 0.842 547 R HN 0.638 nan 8.270 nan 0.000 0.430 548 I N -1.417 119.220 120.570 0.112 0.000 2.500 548 I HA -0.112 4.061 4.170 0.004 0.000 0.252 548 I C 2.406 178.706 176.117 0.305 0.000 1.142 548 I CA 1.096 62.522 61.300 0.210 0.000 1.451 548 I CB -0.278 37.833 38.000 0.185 0.000 1.093 548 I HN 0.010 nan 8.210 nan 0.000 0.430 549 Q N 2.463 122.417 119.800 0.258 0.000 2.050 549 Q HA -0.209 4.134 4.340 0.004 0.000 0.202 549 Q C 2.371 178.474 176.000 0.172 0.000 0.980 549 Q CA 2.964 58.909 55.803 0.237 0.000 0.840 549 Q CB -0.538 28.311 28.738 0.186 0.000 0.898 549 Q HN 0.760 nan 8.270 nan 0.000 0.424 550 S N -0.762 115.026 115.700 0.148 0.000 2.383 550 S HA -0.099 4.373 4.470 0.004 0.000 0.227 550 S C 2.045 176.710 174.600 0.108 0.000 1.026 550 S CA 1.037 59.305 58.200 0.113 0.000 0.981 550 S CB -0.595 62.670 63.200 0.108 0.000 0.818 550 S HN 0.444 nan 8.310 nan 0.000 0.472 551 I N 0.375 121.033 120.570 0.147 0.000 2.127 551 I HA -0.178 3.994 4.170 0.004 0.000 0.241 551 I C 2.553 178.771 176.117 0.168 0.000 1.075 551 I CA 1.754 63.156 61.300 0.171 0.000 1.334 551 I CB -0.393 37.752 38.000 0.243 0.000 1.040 551 I HN 0.463 nan 8.210 nan 0.000 0.405 552 W N 1.416 122.630 121.300 -0.144 0.000 2.321 552 W HA -0.321 4.341 4.660 0.003 0.000 0.306 552 W C 2.963 179.358 176.519 -0.206 0.000 1.217 552 W CA 1.849 58.997 57.345 -0.329 0.000 1.257 552 W CB -0.067 28.881 29.460 -0.855 0.000 1.145 552 W HN 0.305 nan 8.180 nan 0.000 0.509 553 S N 0.437 116.118 115.700 -0.032 0.000 2.387 553 S HA -0.242 4.230 4.470 0.004 0.000 0.226 553 S C 1.860 176.400 174.600 -0.099 0.000 1.026 553 S CA 1.308 59.452 58.200 -0.094 0.000 0.972 553 S CB -0.472 62.724 63.200 -0.007 0.000 0.814 553 S HN 0.266 nan 8.310 nan 0.000 0.477 554 R N 1.350 121.824 120.500 -0.044 0.000 2.105 554 R HA 0.108 4.450 4.340 0.004 0.000 0.239 554 R C 2.071 178.327 176.300 -0.073 0.000 1.135 554 R CA 1.793 57.870 56.100 -0.038 0.000 0.967 554 R CB -1.007 29.294 30.300 0.002 0.000 0.861 554 R HN 0.566 nan 8.270 nan 0.000 0.442 555 L N 0.041 121.195 121.223 -0.114 0.000 2.240 555 L HA 0.001 4.344 4.340 0.004 0.000 0.211 555 L C 2.458 179.195 176.870 -0.221 0.000 1.106 555 L CA 0.936 55.690 54.840 -0.145 0.000 0.793 555 L CB -0.486 41.486 42.059 -0.145 0.000 0.927 555 L HN 0.263 nan 8.230 nan 0.000 0.446 556 Q N 1.129 120.746 119.800 -0.305 0.000 2.016 556 Q HA -0.203 4.140 4.340 0.004 0.000 0.200 556 Q C 1.940 177.848 176.000 -0.152 0.000 0.978 556 Q CA 1.716 57.359 55.803 -0.266 0.000 0.833 556 Q CB -0.097 28.457 28.738 -0.307 0.000 0.895 556 Q HN 0.430 nan 8.270 nan 0.000 0.427 557 E N -0.501 119.626 120.200 -0.121 0.000 2.130 557 E HA -0.180 4.173 4.350 0.004 0.000 0.196 557 E C 1.522 178.085 176.600 -0.062 0.000 0.998 557 E CA 1.072 57.427 56.400 -0.076 0.000 0.806 557 E CB 0.031 29.696 29.700 -0.057 0.000 0.738 557 E HN 0.195 nan 8.360 nan 0.000 0.459 558 R N -0.800 119.660 120.500 -0.065 0.000 2.393 558 R HA 0.126 4.469 4.340 0.004 0.000 0.244 558 R C 0.855 177.126 176.300 -0.048 0.000 0.920 558 R CA 0.652 56.724 56.100 -0.047 0.000 1.076 558 R CB 1.040 31.319 30.300 -0.036 0.000 1.119 558 R HN 0.273 nan 8.270 nan 0.000 0.524 559 G N 1.483 110.243 108.800 -0.067 0.000 2.147 559 G HA2 -0.262 3.701 3.960 0.004 0.000 0.244 559 G HA3 -0.262 3.701 3.960 0.004 0.000 0.244 559 G C 0.680 175.547 174.900 -0.055 0.000 1.005 559 G CA 0.251 45.315 45.100 -0.061 0.000 0.713 559 G HN 0.323 nan 8.290 nan 0.000 0.515 560 L N -0.962 120.222 121.223 -0.065 0.000 2.249 560 L HA 0.188 4.530 4.340 0.004 0.000 0.207 560 L C 3.024 179.858 176.870 -0.061 0.000 1.090 560 L CA 0.708 55.524 54.840 -0.040 0.000 0.802 560 L CB -0.350 41.700 42.059 -0.015 0.000 0.947 560 L HN 0.188 nan 8.230 nan 0.000 0.453 561 R N 0.011 120.425 120.500 -0.143 0.000 2.096 561 R HA -0.092 4.250 4.340 0.004 0.000 0.235 561 R C 2.384 178.625 176.300 -0.097 0.000 1.127 561 R CA 1.533 57.519 56.100 -0.189 0.000 0.968 561 R CB -0.581 29.475 30.300 -0.407 0.000 0.861 561 R HN 0.297 nan 8.270 nan 0.000 0.440 562 S N 1.626 117.277 115.700 -0.081 0.000 2.402 562 S HA -0.181 4.292 4.470 0.004 0.000 0.233 562 S C 1.802 176.395 174.600 -0.011 0.000 1.030 562 S CA 1.282 59.458 58.200 -0.040 0.000 1.003 562 S CB -0.154 63.024 63.200 -0.037 0.000 0.813 562 S HN 0.436 nan 8.310 nan 0.000 0.477 563 Q N -0.559 119.237 119.800 -0.006 0.000 2.389 563 Q HA 0.092 4.434 4.340 0.004 0.000 0.204 563 Q C 0.372 176.392 176.000 0.034 0.000 0.944 563 Q CA 0.347 56.159 55.803 0.015 0.000 0.908 563 Q CB -0.030 28.718 28.738 0.016 0.000 1.002 563 Q HN 0.521 nan 8.270 nan 0.000 0.493 564 C N 0.711 120.034 119.300 0.039 0.000 2.401 564 C HA 0.358 4.820 4.460 0.004 0.000 0.356 564 C C 0.425 175.461 174.990 0.076 0.000 1.192 564 C CA -1.083 57.977 59.018 0.070 0.000 2.028 564 C CB 1.268 29.067 27.740 0.097 0.000 2.344 564 C HN 0.303 nan 8.230 nan 0.000 0.525 565 E N 0.579 120.835 120.200 0.094 0.000 2.104 565 E HA 0.240 4.592 4.350 0.004 0.000 0.278 565 E C -0.867 175.818 176.600 0.142 0.000 1.127 565 E CA 0.015 56.476 56.400 0.102 0.000 0.897 565 E CB -0.183 29.573 29.700 0.093 0.000 1.043 565 E HN 0.637 nan 8.360 nan 0.000 0.410 566 C N 6.078 125.473 119.300 0.158 0.000 2.415 566 C HA 0.471 4.934 4.460 0.004 0.000 0.369 566 C C 0.005 175.134 174.990 0.232 0.000 1.279 566 C CA -0.603 58.567 59.018 0.254 0.000 1.886 566 C CB -1.197 26.717 27.740 0.291 0.000 2.468 566 C HN 0.702 nan 8.230 nan 0.000 0.553 567 L N 3.271 124.635 121.223 0.235 0.000 2.283 567 L HA 0.597 4.940 4.340 0.004 0.000 0.259 567 L C 1.092 178.047 176.870 0.143 0.000 1.027 567 L CA -0.649 54.286 54.840 0.159 0.000 0.828 567 L CB 1.330 43.457 42.059 0.113 0.000 1.380 567 L HN 0.626 nan 8.230 nan 0.000 0.425 568 R N 0.439 121.013 120.500 0.124 0.000 2.142 568 R HA 0.420 4.762 4.340 0.004 0.000 0.204 568 R C 0.598 177.011 176.300 0.190 0.000 1.059 568 R CA 0.423 56.624 56.100 0.168 0.000 1.055 568 R CB 0.429 30.858 30.300 0.215 0.000 0.976 568 R HN 0.883 nan 8.270 nan 0.000 0.483 569 G N 1.840 110.645 108.800 0.008 0.000 2.548 569 G HA2 -0.236 3.726 3.960 0.004 0.000 0.208 569 G HA3 -0.236 3.726 3.960 0.004 0.000 0.208 569 G C -1.058 173.448 174.900 -0.656 0.000 1.308 569 G CA -0.239 44.697 45.100 -0.274 0.000 0.924 569 G HN 0.440 nan 8.290 nan 0.000 0.540 570 R N -1.252 118.489 120.500 -1.266 0.000 2.728 570 R HA 0.621 4.963 4.340 0.004 0.000 0.274 570 R C -0.904 174.575 176.300 -1.367 0.000 1.030 570 R CA -1.113 54.102 56.100 -1.475 0.000 0.876 570 R CB 0.887 30.812 30.300 -0.625 0.000 1.259 570 R HN 0.550 nan 8.270 nan 0.000 0.468 571 K N 0.989 120.892 120.400 -0.828 0.000 2.368 571 K HA 0.298 4.620 4.320 0.004 0.000 0.282 571 K C 0.017 176.463 176.600 -0.257 0.000 1.035 571 K CA 0.077 56.197 56.287 -0.279 0.000 0.973 571 K CB 1.325 33.829 32.500 0.006 0.000 0.957 571 K HN 0.625 nan 8.250 nan 0.000 0.474 572 A N 2.680 125.375 122.820 -0.209 0.000 2.462 572 A HA 0.102 4.425 4.320 0.004 0.000 0.243 572 A C 0.438 177.925 177.584 -0.162 0.000 1.076 572 A CA -0.300 51.620 52.037 -0.194 0.000 0.773 572 A CB 0.120 19.011 19.000 -0.182 0.000 1.010 572 A HN 0.794 nan 8.150 nan 0.000 0.493 573 S N 1.758 117.370 115.700 -0.147 0.000 2.589 573 S HA 0.243 4.716 4.470 0.004 0.000 0.265 573 S C 0.934 175.462 174.600 -0.119 0.000 1.342 573 S CA -0.569 57.563 58.200 -0.113 0.000 1.005 573 S CB 0.321 63.464 63.200 -0.096 0.000 0.909 573 S HN 0.518 nan 8.310 nan 0.000 0.555 574 L N 0.949 122.117 121.223 -0.091 0.000 2.191 574 L HA -0.009 4.334 4.340 0.004 0.000 0.212 574 L C 2.412 179.244 176.870 -0.063 0.000 1.103 574 L CA 1.711 56.501 54.840 -0.083 0.000 0.769 574 L CB -1.600 40.431 42.059 -0.046 0.000 0.908 574 L HN 0.735 nan 8.230 nan 0.000 0.438 575 E N -0.707 119.462 120.200 -0.053 0.000 2.112 575 E HA -0.123 4.229 4.350 0.004 0.000 0.190 575 E C 2.146 178.726 176.600 -0.033 0.000 0.979 575 E CA 0.729 57.109 56.400 -0.032 0.000 0.814 575 E CB -0.080 29.603 29.700 -0.028 0.000 0.762 575 E HN 0.472 nan 8.360 nan 0.000 0.460 576 E N 0.328 120.492 120.200 -0.061 0.000 2.077 576 E HA -0.148 4.205 4.350 0.004 0.000 0.193 576 E C 2.017 178.595 176.600 -0.037 0.000 0.989 576 E CA 0.840 57.206 56.400 -0.056 0.000 0.800 576 E CB -0.158 29.484 29.700 -0.097 0.000 0.746 576 E HN 0.215 nan 8.360 nan 0.000 0.452 577 L N 0.768 121.938 121.223 -0.088 0.000 2.079 577 L HA -0.233 4.109 4.340 0.004 0.000 0.210 577 L C 2.565 179.486 176.870 0.086 0.000 1.081 577 L CA 1.168 55.966 54.840 -0.070 0.000 0.752 577 L CB -0.382 41.477 42.059 -0.334 0.000 0.896 577 L HN 0.159 nan 8.230 nan 0.000 0.433 578 Q N -0.304 119.522 119.800 0.044 0.000 2.369 578 Q HA -0.118 4.224 4.340 0.004 0.000 0.206 578 Q C 2.314 178.353 176.000 0.064 0.000 0.963 578 Q CA 1.304 57.151 55.803 0.072 0.000 0.894 578 Q CB 0.121 28.884 28.738 0.043 0.000 0.965 578 Q HN 0.630 nan 8.270 nan 0.000 0.475 579 S N -1.581 114.143 115.700 0.039 0.000 2.481 579 S HA -0.020 4.453 4.470 0.004 0.000 0.231 579 S C 1.607 176.199 174.600 -0.013 0.000 0.996 579 S CA 0.561 58.776 58.200 0.024 0.000 0.942 579 S CB 0.322 63.541 63.200 0.032 0.000 0.768 579 S HN 0.117 nan 8.310 nan 0.000 0.520 580 V N 0.360 120.249 119.914 -0.042 0.000 3.219 580 V HA 0.272 4.395 4.120 0.004 0.000 0.240 580 V C 0.432 176.388 176.094 -0.230 0.000 1.222 580 V CA 0.239 62.402 62.300 -0.229 0.000 1.181 580 V CB -0.055 31.538 31.823 -0.382 0.000 0.941 580 V HN 0.530 nan 8.190 nan 0.000 0.471 581 H N 0.183 119.303 119.070 0.083 0.000 2.573 581 H HA 0.517 5.075 4.556 0.004 0.000 0.351 581 H C 0.178 175.412 175.328 -0.158 0.000 1.163 581 H CA 0.186 56.202 56.048 -0.054 0.000 1.205 581 H CB 1.880 31.725 29.762 0.139 0.000 1.605 581 H HN 0.346 nan 8.280 nan 0.000 0.525 582 S N 0.766 116.195 115.700 -0.451 0.000 2.596 582 S HA -0.006 4.467 4.470 0.004 0.000 0.260 582 S C 1.123 175.741 174.600 0.031 0.000 1.336 582 S CA -0.259 57.768 58.200 -0.288 0.000 0.993 582 S CB 0.927 63.894 63.200 -0.390 0.000 0.923 582 S HN 0.712 nan 8.310 nan 0.000 0.567 583 E N 0.448 120.676 120.200 0.047 0.000 2.072 583 E HA -0.130 4.223 4.350 0.004 0.000 0.191 583 E C 2.333 178.964 176.600 0.052 0.000 0.985 583 E CA 0.915 57.348 56.400 0.055 0.000 0.801 583 E CB -0.142 29.583 29.700 0.041 0.000 0.750 583 E HN 0.676 nan 8.360 nan 0.000 0.452 584 R N 0.003 120.527 120.500 0.041 0.000 2.081 584 R HA -0.201 4.142 4.340 0.004 0.000 0.235 584 R C 2.326 178.651 176.300 0.041 0.000 1.131 584 R CA 1.741 57.852 56.100 0.018 0.000 0.960 584 R CB -0.218 30.088 30.300 0.009 0.000 0.856 584 R HN 0.239 nan 8.270 nan 0.000 0.436 585 H N -0.500 118.588 119.070 0.032 0.000 2.352 585 H HA -0.085 4.474 4.556 0.004 0.000 0.299 585 H C 1.801 177.283 175.328 0.257 0.000 1.097 585 H CA 2.110 58.254 56.048 0.160 0.000 1.311 585 H CB 0.037 29.896 29.762 0.162 0.000 1.377 585 H HN 0.013 nan 8.280 nan 0.000 0.504 586 V N 0.393 120.472 119.914 0.274 0.000 2.379 586 V HA -0.206 3.916 4.120 0.004 0.000 0.245 586 V C 2.625 178.790 176.094 0.118 0.000 1.044 586 V CA 1.615 64.051 62.300 0.228 0.000 1.036 586 V CB -0.542 31.353 31.823 0.120 0.000 0.664 586 V HN 0.414 nan 8.190 nan 0.000 0.453 587 L N -0.601 120.647 121.223 0.040 0.000 2.042 587 L HA -0.200 4.143 4.340 0.004 0.000 0.210 587 L C 2.484 179.302 176.870 -0.086 0.000 1.076 587 L CA 1.372 56.203 54.840 -0.015 0.000 0.749 587 L CB -0.581 41.461 42.059 -0.028 0.000 0.893 587 L HN 0.368 nan 8.230 nan 0.000 0.432 588 L N -0.792 120.298 121.223 -0.222 0.000 2.027 588 L HA -0.205 4.138 4.340 0.004 0.000 0.206 588 L C 1.951 178.446 176.870 -0.624 0.000 1.074 588 L CA 2.007 56.536 54.840 -0.517 0.000 0.745 588 L CB -0.729 40.847 42.059 -0.805 0.000 0.898 588 L HN 0.185 nan 8.230 nan 0.000 0.433 589 Y N -1.279 118.922 120.300 -0.165 0.000 2.449 589 Y HA 0.384 4.937 4.550 0.004 0.000 0.254 589 Y C 2.235 178.349 175.900 0.356 0.000 1.140 589 Y CA 0.300 58.347 58.100 -0.089 0.000 1.272 589 Y CB -0.459 37.676 38.460 -0.542 0.000 1.114 589 Y HN 0.155 nan 8.280 nan 0.000 0.525 590 G N -0.220 108.826 108.800 0.411 0.000 2.539 590 G HA2 0.055 4.017 3.960 0.004 0.000 0.215 590 G HA3 0.055 4.017 3.960 0.004 0.000 0.215 590 G C 0.620 175.616 174.900 0.160 0.000 1.141 590 G CA 0.832 46.108 45.100 0.293 0.000 0.806 590 G HN 0.303 nan 8.290 nan 0.000 0.533 591 T N -2.844 111.786 114.554 0.125 0.000 2.916 591 T HA 0.443 4.795 4.350 0.004 0.000 0.292 591 T C 0.548 175.304 174.700 0.093 0.000 1.055 591 T CA -0.857 61.287 62.100 0.075 0.000 1.009 591 T CB 2.276 71.162 68.868 0.030 0.000 1.118 591 T HN -0.104 nan 8.240 nan 0.000 0.497 592 N N 1.472 120.206 118.700 0.057 0.000 2.119 592 N HA 0.187 4.929 4.740 0.004 0.000 0.190 592 N C -1.362 174.177 175.510 0.048 0.000 1.068 592 N CA 0.745 53.830 53.050 0.059 0.000 0.872 592 N CB -1.679 36.807 38.487 -0.001 0.000 1.053 592 N HN 0.623 nan 8.380 nan 0.000 0.447 617 P HA -0.220 nan 4.420 nan 0.000 0.218 617 P C 1.553 178.878 177.300 0.041 0.000 1.165 617 P CA 1.970 65.093 63.100 0.037 0.000 0.922 617 P CB -0.179 31.537 31.700 0.026 0.000 0.794 618 C N -2.907 116.429 119.300 0.061 0.000 2.485 618 C HA 0.469 4.932 4.460 0.004 0.000 0.283 618 C C 2.100 177.126 174.990 0.060 0.000 1.478 618 C CA -0.047 59.010 59.018 0.065 0.000 1.741 618 C CB -1.629 26.184 27.740 0.122 0.000 1.675 618 C HN 0.541 nan 8.230 nan 0.000 0.573 619 G N 0.238 109.070 108.800 0.054 0.000 2.336 619 G HA2 -0.045 3.918 3.960 0.004 0.000 0.233 619 G HA3 -0.045 3.918 3.960 0.004 0.000 0.233 619 G C 0.672 175.601 174.900 0.048 0.000 1.053 619 G CA 0.219 45.346 45.100 0.044 0.000 0.625 619 G HN 1.288 nan 8.290 nan 0.000 0.511 620 G N -0.329 108.507 108.800 0.059 0.000 2.750 620 G HA2 0.489 4.451 3.960 0.004 0.000 0.250 620 G HA3 0.489 4.451 3.960 0.004 0.000 0.250 620 G C 0.273 175.215 174.900 0.070 0.000 1.230 620 G CA 0.512 45.642 45.100 0.051 0.000 0.883 620 G HN 1.082 nan 8.290 nan 0.000 0.573 621 V N 0.017 119.984 119.914 0.089 0.000 2.617 621 V HA 0.793 4.915 4.120 0.004 0.000 0.298 621 V C 0.928 177.138 176.094 0.194 0.000 1.048 621 V CA 0.483 62.868 62.300 0.142 0.000 0.964 621 V CB 1.317 33.253 31.823 0.188 0.000 1.004 621 V HN 1.173 nan 8.190 nan 0.000 0.466 622 G N 0.918 109.832 108.800 0.190 0.000 2.684 622 G HA2 0.502 4.465 3.960 0.004 0.000 0.290 622 G HA3 0.502 4.465 3.960 0.004 0.000 0.290 622 G C 0.186 175.184 174.900 0.164 0.000 1.425 622 G CA 0.217 45.447 45.100 0.217 0.000 0.822 622 G HN 0.830 nan 8.290 nan 0.000 0.482 623 V N -1.594 118.429 119.914 0.182 0.000 2.725 623 V HA 0.357 4.479 4.120 0.004 0.000 0.247 623 V C 0.329 176.456 176.094 0.054 0.000 1.058 623 V CA 2.166 64.526 62.300 0.100 0.000 1.080 623 V CB -0.532 31.357 31.823 0.110 0.000 0.713 623 V HN 0.939 nan 8.190 nan 0.000 0.465 624 D N -2.735 117.701 120.400 0.060 0.000 2.713 624 D HA 0.208 4.851 4.640 0.004 0.000 0.306 624 D C 0.787 177.122 176.300 0.059 0.000 1.299 624 D CA 0.346 54.368 54.000 0.036 0.000 0.823 624 D CB 0.598 41.397 40.800 -0.001 0.000 1.353 624 D HN 0.094 nan 8.370 nan 0.000 0.447 625 T N -2.398 112.180 114.554 0.041 0.000 2.718 625 T HA -0.253 4.100 4.350 0.004 0.000 0.266 625 T C 0.893 175.656 174.700 0.106 0.000 1.033 625 T CA 1.944 64.078 62.100 0.057 0.000 1.151 625 T CB -0.458 68.420 68.868 0.017 0.000 0.853 625 T HN 0.419 nan 8.240 nan 0.000 0.466 626 D N 1.020 121.472 120.400 0.087 0.000 2.262 626 D HA 0.082 4.725 4.640 0.004 0.000 0.212 626 D C 0.463 176.974 176.300 0.351 0.000 0.964 626 D CA 0.785 54.924 54.000 0.231 0.000 0.875 626 D CB -0.031 40.721 40.800 -0.080 0.000 0.996 626 D HN 0.399 nan 8.370 nan 0.000 0.497 627 T N 2.387 117.056 114.554 0.193 0.000 2.762 627 T HA 0.263 4.616 4.350 0.004 0.000 0.303 627 T C 0.355 175.214 174.700 0.263 0.000 0.977 627 T CA -0.602 61.608 62.100 0.183 0.000 0.961 627 T CB 1.110 69.946 68.868 -0.053 0.000 0.944 627 T HN -0.176 nan 8.240 nan 0.000 0.481 628 I N 2.847 123.595 120.570 0.297 0.000 2.519 628 I HA 0.223 4.395 4.170 0.004 0.000 0.287 628 I C 0.006 176.448 176.117 0.542 0.000 1.047 628 I CA -1.705 59.732 61.300 0.227 0.000 1.381 628 I CB 0.645 38.562 38.000 -0.138 0.000 1.417 628 I HN 0.717 nan 8.210 nan 0.000 0.540 629 W N 7.335 128.718 121.300 0.139 0.000 2.391 629 W HA 0.224 4.887 4.660 0.005 0.000 0.312 629 W C -0.235 176.305 176.519 0.036 0.000 1.003 629 W CA -0.739 56.678 57.345 0.121 0.000 1.375 629 W CB 1.133 30.664 29.460 0.118 0.000 1.253 629 W HN 0.476 nan 8.180 nan 0.000 0.416 630 N N 3.523 122.027 118.700 -0.327 0.000 2.420 630 N HA -0.036 4.707 4.740 0.004 0.000 0.262 630 N C 0.804 175.932 175.510 -0.636 0.000 1.144 630 N CA 0.703 53.543 53.050 -0.351 0.000 0.952 630 N CB 0.976 39.352 38.487 -0.184 0.000 1.081 630 N HN 0.514 nan 8.380 nan 0.000 0.480 631 E N 2.748 122.731 120.200 -0.363 0.000 2.333 631 E HA -0.105 4.247 4.350 0.004 0.000 0.198 631 E C 1.033 177.441 176.600 -0.321 0.000 1.007 631 E CA 0.843 57.084 56.400 -0.265 0.000 0.845 631 E CB 0.382 30.044 29.700 -0.063 0.000 0.766 631 E HN 0.642 nan 8.360 nan 0.000 0.507 632 L N -1.002 119.948 121.223 -0.455 0.000 2.500 632 L HA 0.079 4.421 4.340 0.004 0.000 0.219 632 L C 1.714 178.185 176.870 -0.665 0.000 1.057 632 L CA 0.358 54.837 54.840 -0.601 0.000 0.854 632 L CB 0.213 41.740 42.059 -0.885 0.000 1.078 632 L HN 0.213 nan 8.230 nan 0.000 0.480 633 H N -2.124 116.766 119.070 -0.299 0.000 3.017 633 H HA 0.260 4.818 4.556 0.004 0.000 0.255 633 H C 2.189 177.301 175.328 -0.360 0.000 0.990 633 H CA 0.285 56.168 56.048 -0.274 0.000 1.205 633 H CB 0.648 30.284 29.762 -0.211 0.000 1.460 633 H HN 0.051 nan 8.280 nan 0.000 0.478 634 S N 0.863 116.259 115.700 -0.507 0.000 2.354 634 S HA -0.203 4.269 4.470 0.004 0.000 0.219 634 S C 2.336 176.517 174.600 -0.697 0.000 1.035 634 S CA 1.529 59.281 58.200 -0.747 0.000 1.037 634 S CB -0.241 62.136 63.200 -1.372 0.000 0.956 634 S HN 0.359 nan 8.310 nan 0.000 0.428 635 S N 1.578 116.852 115.700 -0.710 0.000 2.390 635 S HA -0.295 4.178 4.470 0.004 0.000 0.234 635 S C 1.651 176.235 174.600 -0.027 0.000 1.063 635 S CA 2.188 60.307 58.200 -0.134 0.000 1.108 635 S CB -0.861 62.356 63.200 0.028 0.000 0.975 635 S HN 0.603 nan 8.310 nan 0.000 0.442 636 N N 0.538 119.197 118.700 -0.069 0.000 2.120 636 N HA -0.016 4.727 4.740 0.004 0.000 0.188 636 N C 2.028 177.570 175.510 0.054 0.000 1.024 636 N CA 1.114 54.175 53.050 0.020 0.000 0.852 636 N CB -0.343 38.132 38.487 -0.020 0.000 1.003 636 N HN 0.495 nan 8.380 nan 0.000 0.424 637 A N 1.028 123.813 122.820 -0.059 0.000 1.902 637 A HA -0.007 4.315 4.320 0.004 0.000 0.217 637 A C 2.297 179.901 177.584 0.034 0.000 1.181 637 A CA 1.708 53.715 52.037 -0.051 0.000 0.623 637 A CB -0.911 18.011 19.000 -0.130 0.000 0.818 637 A HN 0.347 nan 8.150 nan 0.000 0.443 638 A N -0.034 122.772 122.820 -0.023 0.000 1.855 638 A HA -0.149 4.174 4.320 0.004 0.000 0.215 638 A C 2.206 179.975 177.584 0.307 0.000 1.191 638 A CA 1.459 53.576 52.037 0.134 0.000 0.613 638 A CB -0.522 18.499 19.000 0.035 0.000 0.829 638 A HN 0.532 nan 8.150 nan 0.000 0.442 639 R N -1.749 118.919 120.500 0.279 0.000 2.159 639 R HA -0.169 4.174 4.340 0.004 0.000 0.237 639 R C 2.101 178.462 176.300 0.103 0.000 1.131 639 R CA 1.310 57.490 56.100 0.133 0.000 0.982 639 R CB -0.274 30.069 30.300 0.072 0.000 0.868 639 R HN 0.834 nan 8.270 nan 0.000 0.453 640 W N 0.996 122.282 121.300 -0.023 0.000 2.407 640 W HA -0.034 4.628 4.660 0.003 0.000 0.305 640 W C 2.157 178.647 176.519 -0.048 0.000 1.196 640 W CA 1.296 58.607 57.345 -0.058 0.000 1.311 640 W CB -0.174 29.228 29.460 -0.097 0.000 1.135 640 W HN 0.137 nan 8.180 nan 0.000 0.514 641 A N 0.815 123.754 122.820 0.198 0.000 1.917 641 A HA -0.169 4.153 4.320 0.004 0.000 0.219 641 A C 2.096 179.712 177.584 0.054 0.000 1.182 641 A CA 2.856 54.961 52.037 0.113 0.000 0.633 641 A CB -1.222 17.855 19.000 0.128 0.000 0.819 641 A HN 0.248 nan 8.150 nan 0.000 0.448 642 A N -0.899 121.962 122.820 0.068 0.000 1.929 642 A HA 0.241 4.563 4.320 0.004 0.000 0.216 642 A C 2.365 179.914 177.584 -0.058 0.000 1.176 642 A CA 1.647 53.711 52.037 0.045 0.000 0.628 642 A CB -1.170 17.882 19.000 0.086 0.000 0.816 642 A HN 0.714 nan 8.150 nan 0.000 0.444 643 G N -0.773 107.933 108.800 -0.156 0.000 2.421 643 G HA2 -0.058 3.905 3.960 0.004 0.000 0.217 643 G HA3 -0.058 3.905 3.960 0.004 0.000 0.217 643 G C 1.739 176.472 174.900 -0.279 0.000 1.143 643 G CA 1.231 46.172 45.100 -0.264 0.000 0.784 643 G HN 0.476 nan 8.290 nan 0.000 0.541 644 S N 0.060 115.593 115.700 -0.278 0.000 2.371 644 S HA -0.074 4.398 4.470 0.004 0.000 0.224 644 S C 2.523 177.077 174.600 -0.077 0.000 1.029 644 S CA 1.045 59.122 58.200 -0.206 0.000 0.978 644 S CB -0.192 62.910 63.200 -0.162 0.000 0.833 644 S HN 0.181 nan 8.310 nan 0.000 0.466 645 V N 1.954 121.852 119.914 -0.028 0.000 2.295 645 V HA -0.179 3.943 4.120 0.004 0.000 0.246 645 V C 2.536 178.657 176.094 0.046 0.000 1.049 645 V CA 2.093 64.412 62.300 0.032 0.000 1.024 645 V CB -1.445 30.414 31.823 0.059 0.000 0.648 645 V HN 0.488 nan 8.190 nan 0.000 0.447 646 T N -0.446 114.117 114.554 0.015 0.000 2.720 646 T HA -0.253 4.099 4.350 0.004 0.000 0.268 646 T C 1.694 176.407 174.700 0.021 0.000 1.037 646 T CA 2.031 64.149 62.100 0.030 0.000 1.144 646 T CB -0.378 68.444 68.868 -0.076 0.000 0.864 646 T HN 0.592 nan 8.240 nan 0.000 0.444 647 D N 0.523 120.882 120.400 -0.069 0.000 2.084 647 D HA -0.063 4.580 4.640 0.004 0.000 0.194 647 D C 1.969 178.304 176.300 0.059 0.000 0.990 647 D CA 0.599 54.559 54.000 -0.066 0.000 0.826 647 D CB -0.298 40.428 40.800 -0.123 0.000 0.971 647 D HN 0.174 nan 8.370 nan 0.000 0.453 648 L N 0.191 121.449 121.223 0.059 0.000 2.131 648 L HA 0.036 4.379 4.340 0.004 0.000 0.210 648 L C 2.002 178.948 176.870 0.127 0.000 1.092 648 L CA 1.969 56.865 54.840 0.094 0.000 0.759 648 L CB -0.757 41.356 42.059 0.089 0.000 0.903 648 L HN 0.081 nan 8.230 nan 0.000 0.435 649 A N -1.270 121.642 122.820 0.153 0.000 1.929 649 A HA -0.144 4.178 4.320 0.004 0.000 0.216 649 A C 2.054 179.736 177.584 0.163 0.000 1.176 649 A CA 1.444 53.572 52.037 0.151 0.000 0.628 649 A CB -0.968 18.129 19.000 0.161 0.000 0.816 649 A HN 0.441 nan 8.150 nan 0.000 0.444 650 F N 0.416 120.372 119.950 0.009 0.000 2.365 650 F HA -0.031 4.498 4.527 0.004 0.000 0.300 650 F C 2.244 178.050 175.800 0.010 0.000 1.090 650 F CA 1.378 59.382 58.000 0.005 0.000 1.408 650 F CB 0.103 39.100 39.000 -0.005 0.000 1.060 650 F HN 0.175 nan 8.300 nan 0.000 0.534 651 K N -0.674 119.836 120.400 0.184 0.000 2.128 651 K HA -0.003 4.320 4.320 0.004 0.000 0.202 651 K C 2.056 178.699 176.600 0.072 0.000 1.050 651 K CA 1.068 57.422 56.287 0.112 0.000 0.966 651 K CB -0.446 32.114 32.500 0.101 0.000 0.759 651 K HN 0.049 nan 8.250 nan 0.000 0.454 652 V N 2.000 121.956 119.914 0.071 0.000 2.343 652 V HA -0.264 3.858 4.120 0.004 0.000 0.247 652 V C 2.457 178.561 176.094 0.016 0.000 1.051 652 V CA 2.123 64.453 62.300 0.050 0.000 1.036 652 V CB -0.789 31.070 31.823 0.060 0.000 0.654 652 V HN 0.324 nan 8.190 nan 0.000 0.451 653 A N -0.269 122.541 122.820 -0.016 0.000 1.908 653 A HA -0.223 4.099 4.320 0.004 0.000 0.218 653 A C 2.405 179.958 177.584 -0.053 0.000 1.181 653 A CA 2.279 54.276 52.037 -0.067 0.000 0.627 653 A CB -0.733 18.167 19.000 -0.168 0.000 0.818 653 A HN 0.514 nan 8.150 nan 0.000 0.445 654 S N -0.947 114.734 115.700 -0.031 0.000 2.507 654 S HA -0.038 4.435 4.470 0.004 0.000 0.235 654 S C 0.867 175.471 174.600 0.006 0.000 0.988 654 S CA 0.850 59.044 58.200 -0.009 0.000 0.944 654 S CB -0.294 62.919 63.200 0.021 0.000 0.762 654 S HN 0.641 nan 8.310 nan 0.000 0.526 655 R N 0.047 120.554 120.500 0.011 0.000 4.016 655 R HA -0.267 4.075 4.340 0.004 0.000 0.385 655 R C 0.987 177.304 176.300 0.029 0.000 1.158 655 R CA 1.310 57.422 56.100 0.020 0.000 1.117 655 R CB -2.178 28.130 30.300 0.013 0.000 1.635 655 R HN 0.497 nan 8.270 nan 0.000 0.560 656 E N 0.607 120.828 120.200 0.034 0.000 2.118 656 E HA -0.128 4.225 4.350 0.004 0.000 0.195 656 E C -0.135 176.495 176.600 0.050 0.000 0.992 656 E CA 1.077 57.502 56.400 0.043 0.000 0.804 656 E CB 0.180 29.910 29.700 0.051 0.000 0.741 656 E HN 0.177 nan 8.360 nan 0.000 0.458 657 L N -0.286 120.970 121.223 0.055 0.000 2.341 657 L HA 0.245 4.588 4.340 0.004 0.000 0.267 657 L C 0.783 177.688 176.870 0.059 0.000 1.009 657 L CA -0.183 54.695 54.840 0.063 0.000 0.819 657 L CB 1.628 43.734 42.059 0.078 0.000 1.323 657 L HN -0.225 nan 8.230 nan 0.000 0.425 658 K N 1.062 121.500 120.400 0.063 0.000 2.005 658 K HA -0.002 4.320 4.320 0.004 0.000 0.206 658 K C 0.108 176.748 176.600 0.066 0.000 1.044 658 K CA 1.330 57.651 56.287 0.058 0.000 0.942 658 K CB 0.310 32.845 32.500 0.058 0.000 0.727 658 K HN 0.895 nan 8.250 nan 0.000 0.439 659 N N -2.046 116.704 118.700 0.083 0.000 3.418 659 N HA 0.522 5.265 4.740 0.004 0.000 0.316 659 N C -0.879 174.705 175.510 0.125 0.000 1.601 659 N CA -0.406 52.701 53.050 0.096 0.000 0.805 659 N CB 1.340 39.885 38.487 0.097 0.000 1.873 659 N HN 0.137 nan 8.380 nan 0.000 0.615 660 G N -2.069 106.824 108.800 0.156 0.000 2.355 660 G HA2 0.419 4.381 3.960 0.004 0.000 0.296 660 G HA3 0.419 4.381 3.960 0.004 0.000 0.296 660 G C -2.289 172.799 174.900 0.313 0.000 1.507 660 G CA -1.020 44.207 45.100 0.213 0.000 0.823 660 G HN 0.611 nan 8.290 nan 0.000 0.569 661 F N 1.303 121.344 119.950 0.153 0.000 2.507 661 F HA 0.648 5.178 4.527 0.004 0.000 0.328 661 F C 0.216 176.125 175.800 0.182 0.000 1.136 661 F CA -1.054 57.051 58.000 0.175 0.000 0.930 661 F CB 1.724 40.852 39.000 0.212 0.000 1.166 661 F HN 0.771 nan 8.300 nan 0.000 0.436 662 A N 6.241 129.154 122.820 0.155 0.000 2.279 662 A HA 0.517 4.840 4.320 0.004 0.000 0.306 662 A C -0.765 176.609 177.584 -0.350 0.000 1.300 662 A CA -0.509 51.488 52.037 -0.067 0.000 0.925 662 A CB 0.453 19.481 19.000 0.047 0.000 1.152 662 A HN 0.573 nan 8.150 nan 0.000 0.544 663 V N 4.987 124.639 119.914 -0.436 0.000 2.223 663 V HA 0.265 4.388 4.120 0.004 0.000 0.249 663 V C 0.336 176.368 176.094 -0.103 0.000 1.233 663 V CA -0.085 61.999 62.300 -0.359 0.000 1.131 663 V CB -0.625 31.088 31.823 -0.183 0.000 1.298 663 V HN 0.705 nan 8.190 nan 0.000 0.498 664 V N 2.766 122.654 119.914 -0.042 0.000 2.815 664 V HA 0.934 5.056 4.120 0.004 0.000 0.314 664 V C -0.355 175.767 176.094 0.047 0.000 1.064 664 V CA -1.067 61.234 62.300 0.001 0.000 0.952 664 V CB 2.088 33.931 31.823 0.033 0.000 1.020 664 V HN 0.894 nan 8.190 nan 0.000 0.439 665 R N 1.760 122.287 120.500 0.045 0.000 2.710 665 R HA 0.688 5.031 4.340 0.004 0.000 0.270 665 R C -3.270 173.076 176.300 0.077 0.000 1.021 665 R CA -1.647 54.504 56.100 0.086 0.000 0.889 665 R CB 1.890 32.243 30.300 0.088 0.000 1.243 665 R HN 0.513 nan 8.270 nan 0.000 0.464 666 P HA 0.188 nan 4.420 nan 0.000 0.272 666 P C -2.397 175.005 177.300 0.170 0.000 1.240 666 P CA -1.136 62.065 63.100 0.168 0.000 0.791 666 P CB 0.177 31.986 31.700 0.182 0.000 0.978 667 P HA 0.113 nan 4.420 nan 0.000 0.275 667 P C 0.608 178.010 177.300 0.170 0.000 1.270 667 P CA 0.172 63.372 63.100 0.166 0.000 0.791 667 P CB 0.234 32.047 31.700 0.189 0.000 1.089 668 G N -1.889 107.007 108.800 0.159 0.000 2.695 668 G HA2 -0.028 3.935 3.960 0.004 0.000 0.205 668 G HA3 -0.028 3.935 3.960 0.004 0.000 0.205 668 G C 1.056 176.056 174.900 0.166 0.000 1.068 668 G CA 0.336 45.540 45.100 0.173 0.000 0.842 668 G HN 0.734 nan 8.290 nan 0.000 0.628 669 H N -1.538 117.488 119.070 -0.074 0.000 2.524 669 H HA 0.138 4.697 4.556 0.004 0.000 0.282 669 H C 1.797 176.974 175.328 -0.252 0.000 1.016 669 H CA 0.832 56.777 56.048 -0.171 0.000 1.270 669 H CB -0.085 29.567 29.762 -0.183 0.000 1.394 669 H HN 0.289 nan 8.280 nan 0.000 0.568 670 H N 0.876 119.896 119.070 -0.084 0.000 2.544 670 H HA 0.343 4.901 4.556 0.004 0.000 0.269 670 H C 0.878 176.145 175.328 -0.102 0.000 0.970 670 H CA 0.476 56.420 56.048 -0.174 0.000 1.219 670 H CB 0.002 29.692 29.762 -0.120 0.000 1.421 670 H HN 0.502 nan 8.280 nan 0.000 0.555 671 A N 1.520 124.375 122.820 0.058 0.000 2.450 671 A HA 0.190 4.512 4.320 0.004 0.000 0.255 671 A C 0.022 177.652 177.584 0.077 0.000 1.096 671 A CA -0.087 51.993 52.037 0.072 0.000 0.778 671 A CB 0.286 19.369 19.000 0.140 0.000 1.031 671 A HN 0.176 nan 8.150 nan 0.000 0.494 672 D N -0.824 119.587 120.400 0.017 0.000 2.525 672 D HA 0.195 4.838 4.640 0.004 0.000 0.249 672 D C 1.371 177.627 176.300 -0.074 0.000 1.072 672 D CA -0.419 53.547 54.000 -0.058 0.000 1.067 672 D CB 0.677 41.435 40.800 -0.070 0.000 1.282 672 D HN 0.632 nan 8.370 nan 0.000 0.587 673 H N -0.060 118.885 119.070 -0.207 0.000 2.325 673 H HA -0.163 4.395 4.556 0.004 0.000 0.293 673 H C 0.251 175.501 175.328 -0.129 0.000 1.106 673 H CA 2.202 58.136 56.048 -0.190 0.000 1.247 673 H CB 0.388 30.056 29.762 -0.156 0.000 1.359 673 H HN 0.231 nan 8.280 nan 0.000 0.488 674 S N -0.322 115.264 115.700 -0.190 0.000 2.902 674 S HA 0.249 4.722 4.470 0.004 0.000 0.250 674 S C -0.521 174.072 174.600 -0.011 0.000 1.046 674 S CA -0.616 57.488 58.200 -0.160 0.000 1.069 674 S CB 0.849 64.023 63.200 -0.044 0.000 0.967 674 S HN 0.188 nan 8.310 nan 0.000 0.530 675 T N 2.043 116.535 114.554 -0.103 0.000 2.928 675 T HA 0.719 5.072 4.350 0.004 0.000 0.296 675 T C -0.566 174.127 174.700 -0.012 0.000 1.000 675 T CA -0.471 61.631 62.100 0.003 0.000 0.989 675 T CB 1.649 70.501 68.868 -0.027 0.000 1.005 675 T HN 0.452 nan 8.240 nan 0.000 0.442 676 A N 4.793 127.586 122.820 -0.045 0.000 2.274 676 A HA 0.939 5.262 4.320 0.004 0.000 0.309 676 A C -0.127 177.315 177.584 -0.237 0.000 1.226 676 A CA -0.677 51.189 52.037 -0.285 0.000 0.853 676 A CB 0.052 18.632 19.000 -0.699 0.000 1.146 676 A HN 0.988 nan 8.150 nan 0.000 0.518 677 M N 0.299 119.761 119.600 -0.229 0.000 2.790 677 M HA 0.634 5.117 4.480 0.004 0.000 0.272 677 M C 0.286 176.507 176.300 -0.130 0.000 1.168 677 M CA 0.044 55.254 55.300 -0.149 0.000 0.829 677 M CB 1.184 33.745 32.600 -0.065 0.000 1.675 677 M HN 2.021 nan 8.290 nan 0.000 0.505 678 G N 0.741 109.411 108.800 -0.217 0.000 2.273 678 G HA2 -0.157 3.805 3.960 0.004 0.000 0.280 678 G HA3 -0.157 3.805 3.960 0.004 0.000 0.280 678 G C -0.100 174.610 174.900 -0.316 0.000 1.047 678 G CA 0.485 45.305 45.100 -0.467 0.000 0.869 678 G HN 1.508 nan 8.290 nan 0.000 0.502 679 F N -3.981 115.857 119.950 -0.186 0.000 2.699 679 F HA -0.230 4.300 4.527 0.005 0.000 0.343 679 F C 1.160 176.813 175.800 -0.246 0.000 0.633 679 F CA -0.219 57.691 58.000 -0.151 0.000 1.365 679 F CB -2.163 36.825 39.000 -0.020 0.000 1.795 679 F HN 0.570 nan 8.300 nan 0.000 0.304 680 C N 0.714 119.885 119.300 -0.216 0.000 2.408 680 C HA 0.662 5.124 4.460 0.004 0.000 0.321 680 C C 1.438 176.064 174.990 -0.607 0.000 1.245 680 C CA -0.409 58.476 59.018 -0.222 0.000 1.523 680 C CB 0.729 28.484 27.740 0.025 0.000 2.178 680 C HN 0.235 nan 8.230 nan 0.000 0.488 681 F N 0.080 119.900 119.950 -0.217 0.000 2.514 681 F HA 0.424 4.954 4.527 0.004 0.000 0.281 681 F C 0.270 175.698 175.800 -0.620 0.000 1.060 681 F CA 0.066 57.695 58.000 -0.619 0.000 1.397 681 F CB 0.041 38.495 39.000 -0.909 0.000 1.129 681 F HN 0.331 nan 8.300 nan 0.000 0.620 682 F N 0.246 120.291 119.950 0.157 0.000 2.540 682 F HA 0.341 4.870 4.527 0.004 0.000 0.317 682 F C -0.080 175.866 175.800 0.243 0.000 1.104 682 F CA -1.746 56.304 58.000 0.082 0.000 0.913 682 F CB 0.701 39.741 39.000 0.068 0.000 1.170 682 F HN -0.283 nan 8.300 nan 0.000 0.450 683 N N 1.365 120.437 118.700 0.621 0.000 2.482 683 N HA 0.090 4.833 4.740 0.004 0.000 0.242 683 N C 0.582 176.266 175.510 0.290 0.000 1.100 683 N CA 0.289 53.545 53.050 0.344 0.000 0.946 683 N CB 0.887 39.502 38.487 0.212 0.000 1.227 683 N HN 0.563 nan 8.380 nan 0.000 0.508 684 S N 1.797 117.640 115.700 0.239 0.000 2.368 684 S HA -0.090 4.383 4.470 0.004 0.000 0.225 684 S C 1.926 176.614 174.600 0.147 0.000 1.030 684 S CA 0.766 59.075 58.200 0.181 0.000 0.999 684 S CB 0.134 63.424 63.200 0.150 0.000 0.844 684 S HN 0.430 nan 8.310 nan 0.000 0.459 685 V N 1.997 121.996 119.914 0.141 0.000 2.307 685 V HA -0.163 3.959 4.120 0.004 0.000 0.245 685 V C 2.672 178.873 176.094 0.177 0.000 1.045 685 V CA 1.649 64.025 62.300 0.126 0.000 1.024 685 V CB -1.238 30.642 31.823 0.095 0.000 0.651 685 V HN 0.528 nan 8.190 nan 0.000 0.449 686 A N 0.093 123.056 122.820 0.239 0.000 1.883 686 A HA -0.216 4.106 4.320 0.004 0.000 0.217 686 A C 2.174 179.938 177.584 0.300 0.000 1.186 686 A CA 2.166 54.432 52.037 0.382 0.000 0.624 686 A CB -0.621 18.489 19.000 0.182 0.000 0.822 686 A HN 0.503 nan 8.150 nan 0.000 0.444 687 I N -0.150 120.530 120.570 0.184 0.000 2.127 687 I HA -0.326 3.846 4.170 0.004 0.000 0.241 687 I C 3.013 179.219 176.117 0.148 0.000 1.075 687 I CA 1.231 62.615 61.300 0.141 0.000 1.334 687 I CB -0.457 37.615 38.000 0.120 0.000 1.040 687 I HN 0.362 nan 8.210 nan 0.000 0.405 688 A N -0.188 122.719 122.820 0.145 0.000 1.873 688 A HA -0.345 3.977 4.320 0.004 0.000 0.218 688 A C 2.547 180.241 177.584 0.184 0.000 1.193 688 A CA 2.246 54.380 52.037 0.162 0.000 0.629 688 A CB -1.554 17.526 19.000 0.134 0.000 0.826 688 A HN 0.635 nan 8.150 nan 0.000 0.447 689 C N -0.758 118.632 119.300 0.149 0.000 2.388 689 C HA -0.170 4.292 4.460 0.004 0.000 0.277 689 C C 2.934 178.017 174.990 0.155 0.000 1.210 689 C CA 1.542 60.615 59.018 0.092 0.000 1.743 689 C CB -1.297 26.425 27.740 -0.029 0.000 2.047 689 C HN 0.600 nan 8.230 nan 0.000 0.458 690 R N -0.043 120.604 120.500 0.245 0.000 2.091 690 R HA -0.118 4.225 4.340 0.004 0.000 0.238 690 R C 2.274 178.673 176.300 0.165 0.000 1.136 690 R CA 1.443 57.665 56.100 0.203 0.000 0.959 690 R CB -0.759 29.637 30.300 0.160 0.000 0.856 690 R HN 0.662 nan 8.270 nan 0.000 0.437 691 Q N 0.454 120.375 119.800 0.202 0.000 2.020 691 Q HA -0.098 4.245 4.340 0.004 0.000 0.202 691 Q C 2.240 178.476 176.000 0.394 0.000 0.982 691 Q CA 0.917 56.897 55.803 0.295 0.000 0.838 691 Q CB -0.570 28.326 28.738 0.265 0.000 0.899 691 Q HN 0.144 nan 8.270 nan 0.000 0.423 692 L N 1.429 122.826 121.223 0.291 0.000 2.064 692 L HA -0.259 4.083 4.340 0.004 0.000 0.216 692 L C 2.332 179.159 176.870 -0.072 0.000 1.077 692 L CA 1.869 56.645 54.840 -0.107 0.000 0.766 692 L CB -0.903 41.099 42.059 -0.095 0.000 0.890 692 L HN 0.341 nan 8.230 nan 0.000 0.435 693 Q N -1.799 118.014 119.800 0.022 0.000 2.049 693 Q HA -0.202 4.141 4.340 0.004 0.000 0.198 693 Q C 2.201 178.220 176.000 0.032 0.000 0.971 693 Q CA 1.218 57.032 55.803 0.019 0.000 0.833 693 Q CB -0.176 28.592 28.738 0.049 0.000 0.896 693 Q HN 0.537 nan 8.270 nan 0.000 0.434 694 Q N 0.006 119.849 119.800 0.072 0.000 2.369 694 Q HA -0.077 4.266 4.340 0.004 0.000 0.206 694 Q C 1.219 177.263 176.000 0.073 0.000 0.963 694 Q CA 0.729 56.575 55.803 0.071 0.000 0.894 694 Q CB 0.458 29.246 28.738 0.082 0.000 0.965 694 Q HN 0.213 nan 8.270 nan 0.000 0.475 695 Q N -0.772 119.081 119.800 0.089 0.000 2.204 695 Q HA 0.156 4.499 4.340 0.004 0.000 0.209 695 Q C -0.063 175.933 176.000 -0.008 0.000 0.861 695 Q CA -0.013 55.839 55.803 0.081 0.000 0.971 695 Q CB 0.988 29.850 28.738 0.206 0.000 1.095 695 Q HN 0.172 nan 8.270 nan 0.000 0.486 696 S N 0.245 115.932 115.700 -0.021 0.000 3.462 696 S HA -0.252 4.220 4.470 0.004 0.000 0.370 696 S C 1.295 175.840 174.600 -0.093 0.000 1.028 696 S CA 1.396 59.568 58.200 -0.046 0.000 1.119 696 S CB -1.227 61.956 63.200 -0.028 0.000 0.906 696 S HN 0.700 nan 8.310 nan 0.000 0.471 697 K N -1.116 119.183 120.400 -0.168 0.000 2.459 697 K HA 0.687 5.010 4.320 0.004 0.000 0.193 697 K C 0.463 176.948 176.600 -0.192 0.000 1.030 697 K CA 1.208 57.345 56.287 -0.251 0.000 1.026 697 K CB 0.141 32.311 32.500 -0.551 0.000 0.809 697 K HN 1.548 nan 8.250 nan 0.000 0.504 698 A N -1.271 121.466 122.820 -0.138 0.000 2.572 698 A HA 0.551 4.874 4.320 0.004 0.000 0.303 698 A C 0.471 178.010 177.584 -0.074 0.000 1.059 698 A CA 0.128 52.105 52.037 -0.101 0.000 0.788 698 A CB 0.765 19.704 19.000 -0.102 0.000 1.282 698 A HN 0.015 nan 8.150 nan 0.000 0.397 699 S N 0.351 116.010 115.700 -0.069 0.000 2.427 699 S HA 0.170 4.642 4.470 0.004 0.000 0.224 699 S C 0.627 175.192 174.600 -0.059 0.000 1.047 699 S CA 0.841 59.003 58.200 -0.064 0.000 0.953 699 S CB 0.017 63.173 63.200 -0.074 0.000 0.824 699 S HN 0.600 nan 8.310 nan 0.000 0.502 700 K N 1.261 121.616 120.400 -0.074 0.000 2.413 700 K HA 0.520 4.842 4.320 0.004 0.000 0.257 700 K C -1.442 175.213 176.600 0.092 0.000 0.946 700 K CA -0.157 56.106 56.287 -0.038 0.000 0.823 700 K CB 1.923 34.196 32.500 -0.377 0.000 1.109 700 K HN 0.136 nan 8.250 nan 0.000 0.427 701 I N 3.813 124.510 120.570 0.211 0.000 2.406 701 I HA 0.234 4.407 4.170 0.004 0.000 0.290 701 I C -0.690 175.513 176.117 0.144 0.000 0.999 701 I CA -1.146 60.227 61.300 0.122 0.000 1.124 701 I CB 1.490 39.464 38.000 -0.044 0.000 1.289 701 I HN 0.332 nan 8.210 nan 0.000 0.441 702 L N 8.321 129.622 121.223 0.128 0.000 2.292 702 L HA 0.585 4.928 4.340 0.004 0.000 0.284 702 L C -0.781 176.039 176.870 -0.083 0.000 1.065 702 L CA 0.172 54.992 54.840 -0.033 0.000 0.806 702 L CB 0.735 42.806 42.059 0.021 0.000 1.175 702 L HN 0.412 nan 8.230 nan 0.000 0.431 703 I N 5.902 126.402 120.570 -0.115 0.000 2.389 703 I HA 0.389 4.561 4.170 0.004 0.000 0.288 703 I C -0.848 175.201 176.117 -0.113 0.000 0.999 703 I CA -0.840 60.423 61.300 -0.062 0.000 1.129 703 I CB 1.835 39.861 38.000 0.043 0.000 1.288 703 I HN 0.275 nan 8.210 nan 0.000 0.444 704 V N 4.993 124.823 119.914 -0.141 0.000 2.417 704 V HA 0.302 4.424 4.120 0.004 0.000 0.291 704 V C -0.409 175.575 176.094 -0.185 0.000 1.024 704 V CA -0.429 61.764 62.300 -0.178 0.000 0.861 704 V CB 1.906 33.665 31.823 -0.106 0.000 0.985 704 V HN 0.639 nan 8.190 nan 0.000 0.436 705 D N 4.670 124.983 120.400 -0.145 0.000 2.462 705 D HA 0.191 4.833 4.640 0.004 0.000 0.249 705 D C 0.184 176.573 176.300 0.148 0.000 1.117 705 D CA -0.607 53.371 54.000 -0.037 0.000 0.900 705 D CB 1.020 41.886 40.800 0.110 0.000 1.039 705 D HN 0.634 nan 8.370 nan 0.000 0.516 706 W N 3.092 124.498 121.300 0.177 0.000 3.316 706 W HA 0.338 5.000 4.660 0.004 0.000 0.327 706 W C 0.245 176.954 176.519 0.316 0.000 1.232 706 W CA -0.923 56.613 57.345 0.318 0.000 1.805 706 W CB -0.734 28.975 29.460 0.415 0.000 1.090 706 W HN 0.106 nan 8.180 nan 0.000 0.654 707 D N 1.493 122.143 120.400 0.416 0.000 2.506 707 D HA -0.145 4.497 4.640 0.004 0.000 0.234 707 D C 1.338 177.925 176.300 0.478 0.000 1.143 707 D CA 0.466 54.677 54.000 0.351 0.000 0.871 707 D CB 2.122 42.988 40.800 0.110 0.000 1.190 707 D HN 0.037 nan 8.370 nan 0.000 0.459 708 V N 4.043 124.187 119.914 0.383 0.000 2.720 708 V HA -0.183 3.939 4.120 0.004 0.000 0.256 708 V C 0.270 176.521 176.094 0.262 0.000 1.082 708 V CA 1.520 63.971 62.300 0.251 0.000 1.101 708 V CB -0.552 31.241 31.823 -0.050 0.000 0.693 708 V HN 0.486 nan 8.190 nan 0.000 0.479 709 H N -1.010 118.407 119.070 0.578 0.000 2.481 709 H HA 0.408 4.966 4.556 0.004 0.000 0.339 709 H C -0.039 175.576 175.328 0.479 0.000 1.131 709 H CA -0.503 55.900 56.048 0.592 0.000 1.301 709 H CB 0.542 30.691 29.762 0.645 0.000 1.476 709 H HN 0.403 nan 8.280 nan 0.000 0.529 710 H N 1.236 120.446 119.070 0.232 0.000 2.929 710 H HA 0.155 4.713 4.556 0.004 0.000 0.317 710 H C 0.675 175.941 175.328 -0.104 0.000 1.031 710 H CA -0.167 55.794 56.048 -0.145 0.000 1.466 710 H CB 0.563 29.928 29.762 -0.660 0.000 1.482 710 H HN 0.870 nan 8.280 nan 0.000 0.561 711 G N 4.172 112.669 108.800 -0.505 0.000 3.101 711 G HA2 -0.071 3.892 3.960 0.004 0.000 0.272 711 G HA3 -0.071 3.892 3.960 0.004 0.000 0.272 711 G C 0.771 175.248 174.900 -0.704 0.000 0.801 711 G CA -0.094 44.672 45.100 -0.558 0.000 1.978 711 G HN 0.991 nan 8.290 nan 0.000 0.591 712 N N 0.690 119.042 118.700 -0.581 0.000 2.137 712 N HA -0.146 4.596 4.740 0.004 0.000 0.190 712 N C 2.121 177.476 175.510 -0.257 0.000 1.017 712 N CA 1.342 54.208 53.050 -0.308 0.000 0.859 712 N CB -0.042 38.390 38.487 -0.091 0.000 1.002 712 N HN 0.316 nan 8.380 nan 0.000 0.428 713 G N -0.071 108.588 108.800 -0.236 0.000 2.394 713 G HA2 -0.186 3.776 3.960 0.004 0.000 0.215 713 G HA3 -0.186 3.776 3.960 0.004 0.000 0.215 713 G C 1.547 176.308 174.900 -0.232 0.000 1.165 713 G CA 1.194 46.186 45.100 -0.180 0.000 0.784 713 G HN 0.346 nan 8.290 nan 0.000 0.535 714 T N 0.594 114.990 114.554 -0.263 0.000 2.674 714 T HA -0.187 4.165 4.350 0.004 0.000 0.265 714 T C 2.256 176.704 174.700 -0.419 0.000 1.039 714 T CA 1.615 63.555 62.100 -0.267 0.000 1.150 714 T CB -0.392 68.287 68.868 -0.316 0.000 0.864 714 T HN 0.434 nan 8.240 nan 0.000 0.427 715 Q N 0.426 119.813 119.800 -0.688 0.000 2.062 715 Q HA -0.248 4.094 4.340 0.004 0.000 0.209 715 Q C 2.419 178.370 176.000 -0.082 0.000 0.996 715 Q CA 1.568 57.167 55.803 -0.339 0.000 0.859 715 Q CB -0.106 28.594 28.738 -0.064 0.000 0.920 715 Q HN 0.364 nan 8.270 nan 0.000 0.415 716 Q N -0.529 119.167 119.800 -0.174 0.000 2.167 716 Q HA -0.091 4.251 4.340 0.004 0.000 0.202 716 Q C 2.097 177.990 176.000 -0.179 0.000 0.970 716 Q CA 1.764 57.467 55.803 -0.167 0.000 0.855 716 Q CB -0.332 28.294 28.738 -0.188 0.000 0.911 716 Q HN 0.442 nan 8.270 nan 0.000 0.438 717 T N 0.363 114.720 114.554 -0.328 0.000 2.821 717 T HA -0.075 4.278 4.350 0.004 0.000 0.267 717 T C 0.804 175.105 174.700 -0.666 0.000 1.046 717 T CA 0.986 62.721 62.100 -0.609 0.000 1.139 717 T CB -0.142 68.143 68.868 -0.972 0.000 0.871 717 T HN 0.165 nan 8.240 nan 0.000 0.454 718 F N -0.732 119.194 119.950 -0.041 0.000 2.639 718 F HA 0.395 4.924 4.527 0.004 0.000 0.302 718 F C 1.330 177.156 175.800 0.044 0.000 1.097 718 F CA -1.467 56.525 58.000 -0.014 0.000 1.294 718 F CB -0.437 38.543 39.000 -0.033 0.000 1.027 718 F HN 0.051 nan 8.300 nan 0.000 0.550 719 Y N 1.365 121.679 120.300 0.024 0.000 2.193 719 Y HA -0.225 4.327 4.550 0.004 0.000 0.285 719 Y C 2.042 177.971 175.900 0.048 0.000 1.166 719 Y CA 1.881 60.004 58.100 0.039 0.000 1.181 719 Y CB -0.009 38.447 38.460 -0.006 0.000 0.976 719 Y HN 0.092 nan 8.280 nan 0.000 0.520 720 Q N -0.504 119.339 119.800 0.071 0.000 2.319 720 Q HA 0.033 4.376 4.340 0.004 0.000 0.202 720 Q C -0.442 175.557 176.000 -0.001 0.000 0.896 720 Q CA 0.169 55.979 55.803 0.013 0.000 0.942 720 Q CB 0.387 29.142 28.738 0.027 0.000 1.083 720 Q HN 0.302 nan 8.270 nan 0.000 0.510 721 D N 1.527 121.941 120.400 0.023 0.000 2.329 721 D HA 0.131 4.774 4.640 0.004 0.000 0.232 721 D C -1.717 174.504 176.300 -0.131 0.000 1.088 721 D CA -2.138 51.861 54.000 -0.001 0.000 0.835 721 D CB 1.795 42.667 40.800 0.120 0.000 1.078 721 D HN -0.099 nan 8.370 nan 0.000 0.495 722 P HA -0.049 nan 4.420 nan 0.000 0.231 722 P C 0.879 177.779 177.300 -0.666 0.000 1.168 722 P CA 0.396 63.000 63.100 -0.827 0.000 0.779 722 P CB 0.226 31.549 31.700 -0.627 0.000 0.844 723 S N -1.400 114.153 115.700 -0.245 0.000 2.603 723 S HA 0.094 4.567 4.470 0.004 0.000 0.220 723 S C 0.712 175.345 174.600 0.055 0.000 0.967 723 S CA -0.125 58.039 58.200 -0.059 0.000 0.920 723 S CB -0.732 62.443 63.200 -0.042 0.000 0.773 723 S HN -0.103 nan 8.310 nan 0.000 0.529 724 V N 2.533 122.406 119.914 -0.069 0.000 2.409 724 V HA 0.516 4.638 4.120 0.004 0.000 0.291 724 V C -0.636 175.334 176.094 -0.206 0.000 1.020 724 V CA -0.891 61.322 62.300 -0.146 0.000 0.848 724 V CB 1.414 33.031 31.823 -0.343 0.000 0.990 724 V HN 0.446 nan 8.190 nan 0.000 0.430 725 L N 6.160 127.111 121.223 -0.454 0.000 2.264 725 L HA 0.527 4.869 4.340 0.004 0.000 0.289 725 L C -0.971 175.783 176.870 -0.193 0.000 1.044 725 L CA -0.129 54.450 54.840 -0.436 0.000 0.807 725 L CB 0.819 42.241 42.059 -1.062 0.000 1.192 725 L HN 0.650 nan 8.230 nan 0.000 0.425 726 Y N 6.145 126.349 120.300 -0.159 0.000 2.331 726 Y HA 0.659 5.211 4.550 0.004 0.000 0.338 726 Y C -0.860 174.981 175.900 -0.097 0.000 0.976 726 Y CA -0.986 57.053 58.100 -0.102 0.000 1.137 726 Y CB 0.988 39.461 38.460 0.021 0.000 1.172 726 Y HN 0.537 nan 8.280 nan 0.000 0.478 727 I N 5.941 126.146 120.570 -0.607 0.000 2.411 727 I HA 0.274 4.446 4.170 0.004 0.000 0.284 727 I C -0.477 175.201 176.117 -0.731 0.000 1.012 727 I CA -0.648 60.295 61.300 -0.595 0.000 1.119 727 I CB 1.573 39.307 38.000 -0.442 0.000 1.261 727 I HN 0.548 nan 8.210 nan 0.000 0.448 728 S N 6.936 122.253 115.700 -0.638 0.000 2.475 728 S HA 0.741 5.214 4.470 0.004 0.000 0.298 728 S C -0.833 173.775 174.600 0.013 0.000 1.119 728 S CA -0.493 57.569 58.200 -0.230 0.000 1.085 728 S CB 0.945 64.183 63.200 0.063 0.000 1.028 728 S HN 0.389 nan 8.310 nan 0.000 0.489 729 L N 5.534 126.838 121.223 0.135 0.000 2.296 729 L HA 0.633 4.976 4.340 0.004 0.000 0.286 729 L C -0.463 176.607 176.870 0.333 0.000 1.023 729 L CA -0.235 54.626 54.840 0.035 0.000 0.812 729 L CB 1.368 43.516 42.059 0.148 0.000 1.223 729 L HN 0.908 nan 8.230 nan 0.000 0.421 730 H N 0.108 119.256 119.070 0.131 0.000 3.112 730 H HA 0.432 4.990 4.556 0.004 0.000 0.347 730 H C -0.723 174.854 175.328 0.415 0.000 1.188 730 H CA -1.125 55.133 56.048 0.351 0.000 1.240 730 H CB 0.802 30.786 29.762 0.369 0.000 1.920 730 H HN 0.475 nan 8.280 nan 0.000 0.535 731 R N 2.404 123.184 120.500 0.467 0.000 2.473 731 R HA -0.046 4.297 4.340 0.004 0.000 0.315 731 R C -0.124 176.419 176.300 0.405 0.000 0.972 731 R CA 0.442 56.689 56.100 0.244 0.000 1.047 731 R CB -0.036 29.923 30.300 -0.568 0.000 0.932 731 R HN 0.938 nan 8.270 nan 0.000 0.411 732 H N 3.091 122.326 119.070 0.275 0.000 2.426 732 H HA 0.005 4.564 4.556 0.004 0.000 0.286 732 H C -0.317 175.143 175.328 0.219 0.000 0.990 732 H CA 0.341 56.562 56.048 0.287 0.000 1.237 732 H CB 0.810 30.682 29.762 0.183 0.000 1.466 732 H HN 0.737 nan 8.280 nan 0.000 0.525 733 D N 2.318 122.841 120.400 0.205 0.000 2.697 733 D HA -0.192 4.451 4.640 0.004 0.000 0.235 733 D C -0.166 176.154 176.300 0.033 0.000 1.167 733 D CA 1.301 55.375 54.000 0.122 0.000 0.656 733 D CB -1.402 39.463 40.800 0.109 0.000 1.025 733 D HN 0.571 nan 8.370 nan 0.000 0.419 734 D N -1.173 119.266 120.400 0.065 0.000 2.911 734 D HA -0.224 4.418 4.640 0.004 0.000 0.227 734 D C 1.155 177.369 176.300 -0.144 0.000 1.164 734 D CA 2.429 56.448 54.000 0.031 0.000 0.782 734 D CB -1.183 39.654 40.800 0.061 0.000 1.094 734 D HN 0.949 nan 8.370 nan 0.000 0.425 735 G N -0.335 108.154 108.800 -0.517 0.000 2.144 735 G HA2 -0.318 3.645 3.960 0.004 0.000 0.218 735 G HA3 -0.318 3.645 3.960 0.004 0.000 0.218 735 G C 0.402 175.208 174.900 -0.155 0.000 0.988 735 G CA 0.277 45.149 45.100 -0.380 0.000 0.659 735 G HN 0.489 nan 8.290 nan 0.000 0.522 736 N N -0.373 118.281 118.700 -0.076 0.000 2.458 736 N HA 0.547 5.289 4.740 0.004 0.000 0.274 736 N C -0.757 174.865 175.510 0.187 0.000 1.242 736 N CA -0.198 52.880 53.050 0.046 0.000 0.904 736 N CB 0.505 39.030 38.487 0.063 0.000 1.206 736 N HN 0.341 nan 8.380 nan 0.000 0.510 737 F N 0.369 120.313 119.950 -0.010 0.000 2.608 737 F HA 0.381 4.910 4.527 0.004 0.000 0.309 737 F C -0.974 174.895 175.800 0.116 0.000 1.103 737 F CA -1.686 56.363 58.000 0.082 0.000 0.954 737 F CB 0.920 39.977 39.000 0.094 0.000 1.267 737 F HN -0.111 nan 8.300 nan 0.000 0.444 738 F N 7.714 127.274 119.950 -0.650 0.000 2.623 738 F HA 0.240 4.769 4.527 0.004 0.000 0.383 738 F C -1.653 174.100 175.800 -0.079 0.000 1.077 738 F CA -0.766 57.000 58.000 -0.391 0.000 1.268 738 F CB 0.854 39.546 39.000 -0.514 0.000 1.053 738 F HN 0.292 nan 8.300 nan 0.000 0.571 739 P HA 0.237 nan 4.420 nan 0.000 0.272 739 P C 0.570 177.578 177.300 -0.486 0.000 1.408 739 P CA 0.818 63.134 63.100 -1.308 0.000 0.996 739 P CB 0.655 31.371 31.700 -1.640 0.000 1.481 740 G N 0.051 108.712 108.800 -0.232 0.000 2.175 740 G HA2 -0.241 3.722 3.960 0.004 0.000 0.244 740 G HA3 -0.241 3.722 3.960 0.004 0.000 0.244 740 G C 0.381 175.239 174.900 -0.070 0.000 0.982 740 G CA 0.364 45.384 45.100 -0.134 0.000 0.641 740 G HN 0.606 nan 8.290 nan 0.000 0.527 741 S N -1.024 114.637 115.700 -0.064 0.000 2.745 741 S HA 0.733 5.205 4.470 0.004 0.000 0.292 741 S C 1.324 175.761 174.600 -0.272 0.000 1.127 741 S CA 0.363 58.523 58.200 -0.066 0.000 1.007 741 S CB 1.670 64.865 63.200 -0.008 0.000 1.165 741 S HN 2.199 nan 8.310 nan 0.000 0.544 742 G N -0.574 107.851 108.800 -0.624 0.000 2.204 742 G HA2 0.176 4.139 3.960 0.004 0.000 0.244 742 G HA3 0.176 4.139 3.960 0.004 0.000 0.244 742 G C 0.198 174.893 174.900 -0.342 0.000 1.062 742 G CA -0.184 44.291 45.100 -1.043 0.000 0.798 742 G HN 1.386 nan 8.290 nan 0.000 0.496 743 A N -0.712 121.959 122.820 -0.247 0.000 2.407 743 A HA 0.705 5.027 4.320 0.004 0.000 0.248 743 A C 1.739 179.217 177.584 -0.177 0.000 1.082 743 A CA 0.642 52.468 52.037 -0.351 0.000 0.785 743 A CB 1.091 20.044 19.000 -0.078 0.000 1.020 743 A HN 1.447 nan 8.150 nan 0.000 0.489 744 V N 1.439 121.236 119.914 -0.196 0.000 2.439 744 V HA -0.240 3.882 4.120 0.004 0.000 0.253 744 V C 1.661 177.763 176.094 0.013 0.000 1.074 744 V CA 2.842 65.096 62.300 -0.077 0.000 1.076 744 V CB -0.759 31.012 31.823 -0.086 0.000 0.664 744 V HN 0.917 nan 8.190 nan 0.000 0.461 745 D N -0.399 120.004 120.400 0.006 0.000 2.310 745 D HA -0.086 4.556 4.640 0.004 0.000 0.212 745 D C 0.678 177.018 176.300 0.067 0.000 0.965 745 D CA 0.454 54.472 54.000 0.030 0.000 0.879 745 D CB -0.051 40.766 40.800 0.028 0.000 0.921 745 D HN 0.643 nan 8.370 nan 0.000 0.510 746 E N 1.039 121.303 120.200 0.107 0.000 2.105 746 E HA 0.155 4.508 4.350 0.004 0.000 0.285 746 E C 0.924 177.671 176.600 0.245 0.000 1.055 746 E CA -0.272 56.261 56.400 0.223 0.000 0.843 746 E CB 1.623 31.453 29.700 0.217 0.000 1.067 746 E HN 0.005 nan 8.360 nan 0.000 0.398 747 V N 0.539 120.519 119.914 0.110 0.000 3.477 747 V HA 0.504 4.626 4.120 0.004 0.000 0.297 747 V C 0.669 176.573 176.094 -0.317 0.000 1.433 747 V CA 0.254 62.502 62.300 -0.086 0.000 1.052 747 V CB -0.162 31.457 31.823 -0.339 0.000 0.895 747 V HN 0.753 nan 8.190 nan 0.000 0.438 748 G N -0.222 108.131 108.800 -0.745 0.000 2.555 748 G HA2 0.507 4.470 3.960 0.004 0.000 0.686 748 G HA3 0.507 4.470 3.960 0.004 0.000 0.686 748 G C -0.569 173.888 174.900 -0.739 0.000 1.275 748 G CA -0.070 44.308 45.100 -1.203 0.000 0.871 748 G HN 1.749 nan 8.290 nan 0.000 0.603 749 A N -0.618 121.915 122.820 -0.478 0.000 2.515 749 A HA 1.202 5.524 4.320 0.004 0.000 0.296 749 A C 1.365 178.916 177.584 -0.055 0.000 1.094 749 A CA 1.308 53.274 52.037 -0.117 0.000 0.718 749 A CB 1.098 20.139 19.000 0.068 0.000 1.307 749 A HN 3.022 nan 8.150 nan 0.000 0.408 750 G N 0.688 109.482 108.800 -0.010 0.000 2.611 750 G HA2 -0.256 3.707 3.960 0.004 0.000 0.301 750 G HA3 -0.256 3.707 3.960 0.004 0.000 0.301 750 G C 1.285 176.192 174.900 0.012 0.000 1.233 750 G CA 0.970 46.073 45.100 0.005 0.000 0.993 750 G HN 1.623 nan 8.290 nan 0.000 0.553 751 S N 0.883 116.591 115.700 0.014 0.000 2.442 751 S HA 0.070 4.542 4.470 0.004 0.000 0.236 751 S C 2.194 176.839 174.600 0.076 0.000 1.007 751 S CA 1.735 59.954 58.200 0.032 0.000 0.965 751 S CB -0.287 62.910 63.200 -0.005 0.000 0.773 751 S HN 1.540 nan 8.310 nan 0.000 0.504 752 G N 0.633 109.457 108.800 0.042 0.000 3.088 752 G HA2 0.083 4.045 3.960 0.004 0.000 0.212 752 G HA3 0.083 4.045 3.960 0.004 0.000 0.212 752 G C 0.059 175.048 174.900 0.147 0.000 1.173 752 G CA -0.387 44.783 45.100 0.116 0.000 0.779 752 G HN 0.417 nan 8.290 nan 0.000 0.540 753 E N 0.290 120.487 120.200 -0.004 0.000 2.415 753 E HA 0.341 4.694 4.350 0.004 0.000 0.260 753 E C 1.403 177.654 176.600 -0.582 0.000 1.016 753 E CA 0.716 56.961 56.400 -0.259 0.000 0.924 753 E CB 0.098 29.703 29.700 -0.158 0.000 0.961 753 E HN 0.262 nan 8.360 nan 0.000 0.459 754 G N 3.993 112.211 108.800 -0.970 0.000 2.234 754 G HA2 -0.284 3.678 3.960 0.004 0.000 0.235 754 G HA3 -0.284 3.678 3.960 0.004 0.000 0.235 754 G C 0.362 175.051 174.900 -0.352 0.000 0.997 754 G CA 0.078 44.526 45.100 -1.087 0.000 0.623 754 G HN 0.578 nan 8.290 nan 0.000 0.514 755 F N 1.786 121.713 119.950 -0.039 0.000 2.639 755 F HA 0.410 4.939 4.527 0.004 0.000 0.300 755 F C 0.980 176.795 175.800 0.025 0.000 1.109 755 F CA -0.220 57.833 58.000 0.089 0.000 1.335 755 F CB 0.502 39.510 39.000 0.013 0.000 1.014 755 F HN 0.139 nan 8.300 nan 0.000 0.537 756 N N 0.992 119.785 118.700 0.154 0.000 2.399 756 N HA 0.392 5.134 4.740 0.004 0.000 0.280 756 N C -1.742 173.872 175.510 0.173 0.000 1.008 756 N CA -0.047 53.121 53.050 0.197 0.000 0.894 756 N CB 2.139 40.756 38.487 0.216 0.000 1.273 756 N HN -0.169 nan 8.380 nan 0.000 0.486 757 V N 3.805 123.727 119.914 0.014 0.000 2.380 757 V HA 0.337 4.460 4.120 0.004 0.000 0.286 757 V C -0.470 175.553 176.094 -0.118 0.000 1.015 757 V CA -0.997 61.187 62.300 -0.193 0.000 0.834 757 V CB 1.158 32.644 31.823 -0.562 0.000 1.009 757 V HN 0.579 nan 8.190 nan 0.000 0.428 758 N N 3.605 122.307 118.700 0.004 0.000 2.500 758 N HA 0.241 4.983 4.740 0.004 0.000 0.236 758 N C -0.163 175.202 175.510 -0.242 0.000 1.022 758 N CA -0.234 52.814 53.050 -0.002 0.000 0.935 758 N CB 2.012 40.581 38.487 0.137 0.000 1.147 758 N HN 0.429 nan 8.380 nan 0.000 0.512 759 V N 1.808 121.476 119.914 -0.409 0.000 2.242 759 V HA 0.153 4.276 4.120 0.004 0.000 0.242 759 V C 0.834 176.330 176.094 -0.998 0.000 1.240 759 V CA -0.633 61.254 62.300 -0.689 0.000 1.211 759 V CB -0.887 30.459 31.823 -0.795 0.000 1.338 759 V HN 0.557 nan 8.190 nan 0.000 0.499 760 A N 4.883 127.225 122.820 -0.796 0.000 2.302 760 A HA 0.521 4.843 4.320 0.004 0.000 0.295 760 A C -0.465 176.883 177.584 -0.393 0.000 1.235 760 A CA -0.516 51.054 52.037 -0.777 0.000 0.876 760 A CB 0.098 18.722 19.000 -0.626 0.000 1.133 760 A HN 0.780 nan 8.150 nan 0.000 0.533 761 W N 2.309 123.543 121.300 -0.109 0.000 2.287 761 W HA 0.512 5.175 4.660 0.004 0.000 0.313 761 W C 0.474 177.043 176.519 0.082 0.000 1.267 761 W CA -0.025 57.321 57.345 0.002 0.000 1.201 761 W CB 1.334 30.853 29.460 0.098 0.000 1.196 761 W HN 0.857 nan 8.180 nan 0.000 0.536 762 A N 1.855 124.873 122.820 0.331 0.000 2.387 762 A HA 0.858 5.181 4.320 0.004 0.000 0.303 762 A C 0.529 178.217 177.584 0.173 0.000 1.145 762 A CA -0.193 51.982 52.037 0.231 0.000 0.801 762 A CB 1.295 20.404 19.000 0.181 0.000 1.342 762 A HN 1.383 nan 8.150 nan 0.000 0.440 763 G N -0.730 108.148 108.800 0.131 0.000 2.140 763 G HA2 0.331 4.294 3.960 0.004 0.000 0.211 763 G HA3 0.331 4.294 3.960 0.004 0.000 0.211 763 G C 1.670 176.618 174.900 0.081 0.000 1.013 763 G CA 0.673 45.827 45.100 0.090 0.000 0.705 763 G HN 2.942 nan 8.290 nan 0.000 0.508 764 G N -1.088 107.771 108.800 0.098 0.000 2.578 764 G HA2 -0.042 3.921 3.960 0.004 0.000 0.275 764 G HA3 -0.042 3.921 3.960 0.004 0.000 0.275 764 G C 0.593 175.551 174.900 0.097 0.000 1.271 764 G CA 0.378 45.533 45.100 0.092 0.000 0.941 764 G HN 1.133 nan 8.290 nan 0.000 0.564 765 L N 1.205 122.484 121.223 0.094 0.000 2.607 765 L HA 0.423 4.766 4.340 0.004 0.000 0.228 765 L C 0.824 177.739 176.870 0.076 0.000 1.123 765 L CA 1.178 56.088 54.840 0.117 0.000 0.890 765 L CB -0.547 41.592 42.059 0.133 0.000 1.103 765 L HN 0.726 nan 8.230 nan 0.000 0.468 766 D N 0.001 120.427 120.400 0.043 0.000 2.863 766 D HA 0.417 5.059 4.640 0.004 0.000 0.245 766 D C -2.499 173.800 176.300 -0.002 0.000 1.211 766 D CA -1.401 52.608 54.000 0.016 0.000 0.888 766 D CB 2.486 43.302 40.800 0.025 0.000 1.483 766 D HN -0.154 nan 8.370 nan 0.000 0.533 767 P HA 0.352 nan 4.420 nan 0.000 0.277 767 P C -2.703 174.550 177.300 -0.079 0.000 1.276 767 P CA -1.429 61.641 63.100 -0.050 0.000 0.788 767 P CB -0.311 31.353 31.700 -0.059 0.000 1.114 768 P HA 0.223 nan 4.420 nan 0.000 0.275 768 P C -0.238 176.949 177.300 -0.189 0.000 1.227 768 P CA 0.233 63.259 63.100 -0.123 0.000 0.781 768 P CB 0.173 31.699 31.700 -0.291 0.000 0.906 769 M N 2.701 122.156 119.600 -0.242 0.000 2.084 769 M HA 0.502 4.985 4.480 0.004 0.000 0.351 769 M C 0.791 176.840 176.300 -0.419 0.000 1.240 769 M CA 0.372 55.316 55.300 -0.593 0.000 1.083 769 M CB 0.570 32.346 32.600 -1.373 0.000 1.593 769 M HN 0.600 nan 8.290 nan 0.000 0.463 770 G N 2.540 111.143 108.800 -0.329 0.000 2.827 770 G HA2 0.263 4.226 3.960 0.004 0.000 0.202 770 G HA3 0.263 4.226 3.960 0.004 0.000 0.202 770 G C -0.107 174.673 174.900 -0.200 0.000 1.185 770 G CA -0.267 44.713 45.100 -0.200 0.000 0.920 770 G HN 0.423 nan 8.290 nan 0.000 0.550 771 D N 0.732 121.013 120.400 -0.199 0.000 2.084 771 D HA 0.007 4.649 4.640 0.004 0.000 0.194 771 D C -0.373 175.722 176.300 -0.342 0.000 0.990 771 D CA 1.459 55.266 54.000 -0.322 0.000 0.826 771 D CB -1.052 39.558 40.800 -0.317 0.000 0.971 771 D HN 0.092 nan 8.370 nan 0.000 0.453 772 P HA -0.115 nan 4.420 nan 0.000 0.216 772 P C 1.129 178.329 177.300 -0.167 0.000 1.153 772 P CA 1.427 64.411 63.100 -0.193 0.000 0.858 772 P CB 0.073 31.700 31.700 -0.122 0.000 0.789 773 E N -1.649 118.431 120.200 -0.200 0.000 2.047 773 E HA -0.175 4.178 4.350 0.004 0.000 0.191 773 E C 1.996 178.522 176.600 -0.123 0.000 0.987 773 E CA 1.279 57.524 56.400 -0.259 0.000 0.799 773 E CB -1.216 28.108 29.700 -0.627 0.000 0.752 773 E HN 0.348 nan 8.360 nan 0.000 0.449 774 Y N 0.380 120.554 120.300 -0.210 0.000 2.242 774 Y HA -0.075 4.478 4.550 0.004 0.000 0.291 774 Y C 1.997 177.839 175.900 -0.097 0.000 1.137 774 Y CA 0.894 58.950 58.100 -0.074 0.000 1.181 774 Y CB -0.163 38.139 38.460 -0.263 0.000 0.989 774 Y HN 0.005 nan 8.280 nan 0.000 0.527 775 L N -1.319 119.841 121.223 -0.106 0.000 2.005 775 L HA -0.207 4.136 4.340 0.004 0.000 0.207 775 L C 2.709 179.582 176.870 0.005 0.000 1.072 775 L CA 1.044 55.802 54.840 -0.136 0.000 0.744 775 L CB -0.983 40.888 42.059 -0.313 0.000 0.895 775 L HN 0.195 nan 8.230 nan 0.000 0.433 776 A N 0.359 123.175 122.820 -0.007 0.000 1.884 776 A HA -0.314 4.008 4.320 0.004 0.000 0.219 776 A C 2.523 180.151 177.584 0.074 0.000 1.197 776 A CA 2.323 54.380 52.037 0.033 0.000 0.637 776 A CB -0.957 18.057 19.000 0.023 0.000 0.827 776 A HN 0.448 nan 8.150 nan 0.000 0.450 777 A N -1.545 121.351 122.820 0.127 0.000 1.883 777 A HA -0.070 4.253 4.320 0.004 0.000 0.217 777 A C 2.006 179.641 177.584 0.085 0.000 1.186 777 A CA 1.814 53.905 52.037 0.090 0.000 0.624 777 A CB -0.755 18.304 19.000 0.098 0.000 0.822 777 A HN 0.475 nan 8.150 nan 0.000 0.444 778 F N -0.254 119.662 119.950 -0.057 0.000 2.102 778 F HA -0.087 4.442 4.527 0.004 0.000 0.298 778 F C 2.581 178.341 175.800 -0.067 0.000 1.105 778 F CA 1.558 59.520 58.000 -0.064 0.000 1.239 778 F CB -0.449 38.518 39.000 -0.056 0.000 0.991 778 F HN 0.113 nan 8.300 nan 0.000 0.474 779 R N -0.075 120.502 120.500 0.129 0.000 2.096 779 R HA -0.198 4.145 4.340 0.004 0.000 0.240 779 R C 2.154 178.452 176.300 -0.003 0.000 1.139 779 R CA 2.087 58.220 56.100 0.055 0.000 0.952 779 R CB -0.626 29.705 30.300 0.051 0.000 0.854 779 R HN 0.321 nan 8.270 nan 0.000 0.436 780 I N -1.066 119.492 120.570 -0.019 0.000 2.927 780 I HA -0.113 4.060 4.170 0.004 0.000 0.268 780 I C 1.841 177.897 176.117 -0.103 0.000 1.153 780 I CA 0.387 61.660 61.300 -0.045 0.000 1.459 780 I CB 0.360 38.345 38.000 -0.024 0.000 1.149 780 I HN -0.078 nan 8.210 nan 0.000 0.443 781 V N -0.564 119.260 119.914 -0.150 0.000 2.735 781 V HA -0.000 4.123 4.120 0.004 0.000 0.234 781 V C 2.107 177.996 176.094 -0.342 0.000 1.121 781 V CA 0.592 62.747 62.300 -0.242 0.000 1.160 781 V CB 0.333 31.999 31.823 -0.263 0.000 0.908 781 V HN 0.052 nan 8.190 nan 0.000 0.495 782 V N 0.026 119.704 119.914 -0.392 0.000 2.270 782 V HA -0.238 3.884 4.120 0.004 0.000 0.245 782 V C 2.534 178.332 176.094 -0.493 0.000 1.043 782 V CA 1.927 63.891 62.300 -0.561 0.000 1.014 782 V CB -0.620 30.615 31.823 -0.981 0.000 0.645 782 V HN 0.369 nan 8.190 nan 0.000 0.447 783 M N -0.724 118.630 119.600 -0.411 0.000 2.156 783 M HA -0.002 4.480 4.480 0.004 0.000 0.264 783 M C 0.131 176.321 176.300 -0.183 0.000 1.067 783 M CA 1.648 56.793 55.300 -0.259 0.000 1.131 783 M CB -2.499 30.017 32.600 -0.139 0.000 1.368 783 M HN 0.259 nan 8.290 nan 0.000 0.416 784 P HA -0.080 nan 4.420 nan 0.000 0.215 784 P C 1.821 179.006 177.300 -0.191 0.000 1.157 784 P CA 1.264 64.284 63.100 -0.133 0.000 0.868 784 P CB -0.123 31.511 31.700 -0.109 0.000 0.788 785 I N -0.779 119.578 120.570 -0.354 0.000 2.226 785 I HA -0.256 3.916 4.170 0.004 0.000 0.245 785 I C 2.319 178.165 176.117 -0.452 0.000 1.100 785 I CA 1.479 62.407 61.300 -0.621 0.000 1.374 785 I CB -0.818 36.568 38.000 -1.024 0.000 1.057 785 I HN -0.081 nan 8.210 nan 0.000 0.413 786 A N 0.994 123.627 122.820 -0.313 0.000 1.877 786 A HA -0.195 4.128 4.320 0.004 0.000 0.216 786 A C 2.406 180.001 177.584 0.018 0.000 1.186 786 A CA 1.432 53.394 52.037 -0.125 0.000 0.620 786 A CB -0.566 18.338 19.000 -0.161 0.000 0.822 786 A HN 0.303 nan 8.150 nan 0.000 0.443 787 R N -0.706 119.776 120.500 -0.030 0.000 2.096 787 R HA -0.155 4.187 4.340 0.004 0.000 0.235 787 R C 2.264 178.600 176.300 0.060 0.000 1.127 787 R CA 1.506 57.614 56.100 0.013 0.000 0.968 787 R CB -0.270 30.026 30.300 -0.006 0.000 0.861 787 R HN 0.800 nan 8.270 nan 0.000 0.440 788 E N 0.184 120.435 120.200 0.085 0.000 2.072 788 E HA -0.199 4.153 4.350 0.004 0.000 0.191 788 E C 1.598 178.384 176.600 0.310 0.000 0.985 788 E CA 0.900 57.418 56.400 0.198 0.000 0.801 788 E CB -0.075 29.797 29.700 0.286 0.000 0.750 788 E HN 0.237 nan 8.360 nan 0.000 0.452 789 F N 1.782 121.847 119.950 0.192 0.000 2.234 789 F HA -0.064 4.465 4.527 0.004 0.000 0.299 789 F C 0.857 176.736 175.800 0.132 0.000 1.087 789 F CA 1.442 59.596 58.000 0.257 0.000 1.340 789 F CB -0.110 39.006 39.000 0.193 0.000 1.031 789 F HN -0.019 nan 8.300 nan 0.000 0.500 790 S N 1.578 117.297 115.700 0.031 0.000 3.275 790 S HA -0.144 4.329 4.470 0.004 0.000 0.385 790 S C -2.308 172.179 174.600 -0.188 0.000 0.887 790 S CA -0.016 58.148 58.200 -0.061 0.000 1.346 790 S CB -1.719 61.446 63.200 -0.058 0.000 0.955 790 S HN 0.389 nan 8.310 nan 0.000 0.587 791 P HA 0.329 nan 4.420 nan 0.000 0.274 791 P C 0.388 177.661 177.300 -0.044 0.000 1.237 791 P CA -0.268 62.821 63.100 -0.019 0.000 0.793 791 P CB 0.581 32.440 31.700 0.265 0.000 0.977 792 D N 0.173 120.540 120.400 -0.054 0.000 2.249 792 D HA 0.096 4.738 4.640 0.004 0.000 0.205 792 D C 0.575 176.863 176.300 -0.020 0.000 0.962 792 D CA 1.049 55.020 54.000 -0.047 0.000 0.860 792 D CB 0.374 41.135 40.800 -0.064 0.000 0.955 792 D HN 0.230 nan 8.370 nan 0.000 0.505 793 L N 0.020 121.244 121.223 0.002 0.000 2.466 793 L HA 0.333 4.676 4.340 0.004 0.000 0.258 793 L C -1.743 175.142 176.870 0.025 0.000 0.973 793 L CA -0.672 54.171 54.840 0.006 0.000 0.826 793 L CB 2.646 44.695 42.059 -0.017 0.000 1.372 793 L HN -0.381 nan 8.230 nan 0.000 0.409 794 V N 4.723 124.649 119.914 0.020 0.000 2.384 794 V HA 0.462 4.584 4.120 0.004 0.000 0.287 794 V C -0.273 175.818 176.094 -0.004 0.000 1.020 794 V CA -0.415 61.891 62.300 0.011 0.000 0.850 794 V CB 1.400 33.235 31.823 0.020 0.000 0.987 794 V HN 0.518 nan 8.190 nan 0.000 0.436 795 L N 5.258 126.464 121.223 -0.027 0.000 2.309 795 L HA 0.629 4.972 4.340 0.004 0.000 0.282 795 L C -0.443 176.375 176.870 -0.088 0.000 1.036 795 L CA -0.683 54.137 54.840 -0.034 0.000 0.806 795 L CB 1.933 43.979 42.059 -0.021 0.000 1.220 795 L HN 0.365 nan 8.230 nan 0.000 0.429 796 V N 1.675 121.509 119.914 -0.135 0.000 2.347 796 V HA 0.203 4.326 4.120 0.004 0.000 0.280 796 V C 0.369 176.280 176.094 -0.304 0.000 1.021 796 V CA -0.457 61.655 62.300 -0.313 0.000 0.847 796 V CB 1.444 32.946 31.823 -0.534 0.000 0.990 796 V HN 0.754 nan 8.190 nan 0.000 0.444 797 S N 4.409 119.934 115.700 -0.292 0.000 3.065 797 S HA 0.300 4.772 4.470 0.004 0.000 0.311 797 S C 0.790 175.084 174.600 -0.510 0.000 1.204 797 S CA -0.210 57.823 58.200 -0.277 0.000 1.040 797 S CB -0.044 63.065 63.200 -0.151 0.000 1.436 797 S HN 0.928 nan 8.310 nan 0.000 0.532 798 A N 3.719 126.221 122.820 -0.529 0.000 3.004 798 A HA 0.546 4.868 4.320 0.004 0.000 0.286 798 A C 0.954 178.140 177.584 -0.663 0.000 1.632 798 A CA -0.548 51.040 52.037 -0.748 0.000 1.339 798 A CB -0.434 18.273 19.000 -0.489 0.000 1.136 798 A HN 0.686 nan 8.150 nan 0.000 0.577 799 G N -0.466 108.072 108.800 -0.436 0.000 2.503 799 G HA2 0.458 4.420 3.960 0.004 0.000 0.257 799 G HA3 0.458 4.420 3.960 0.004 0.000 0.257 799 G C -0.244 174.382 174.900 -0.456 0.000 1.214 799 G CA -0.348 44.568 45.100 -0.307 0.000 0.839 799 G HN 0.532 nan 8.290 nan 0.000 0.559 800 F N -0.174 119.807 119.950 0.053 0.000 2.814 800 F HA 0.175 4.705 4.527 0.004 0.000 0.326 800 F C 0.883 176.577 175.800 -0.176 0.000 1.159 800 F CA -0.664 57.211 58.000 -0.208 0.000 1.234 800 F CB 1.002 39.795 39.000 -0.345 0.000 1.016 800 F HN 0.435 nan 8.300 nan 0.000 0.510 801 D N 0.129 120.487 120.400 -0.070 0.000 2.363 801 D HA -0.008 4.634 4.640 0.004 0.000 0.220 801 D C 1.783 177.914 176.300 -0.282 0.000 0.994 801 D CA 0.527 54.224 54.000 -0.503 0.000 0.890 801 D CB -0.149 40.614 40.800 -0.061 0.000 0.906 801 D HN 0.248 nan 8.370 nan 0.000 0.530 802 A N 0.125 122.981 122.820 0.060 0.000 2.218 802 A HA 0.496 4.818 4.320 0.004 0.000 0.209 802 A C 1.414 179.134 177.584 0.227 0.000 1.168 802 A CA 0.260 52.397 52.037 0.167 0.000 0.804 802 A CB -0.333 18.816 19.000 0.249 0.000 0.834 802 A HN 0.320 nan 8.150 nan 0.000 0.482 803 A N 0.271 123.275 122.820 0.308 0.000 2.406 803 A HA 0.413 4.735 4.320 0.004 0.000 0.243 803 A C 0.320 178.085 177.584 0.303 0.000 1.082 803 A CA -0.162 52.094 52.037 0.364 0.000 0.786 803 A CB -0.039 19.174 19.000 0.355 0.000 1.029 803 A HN 0.432 nan 8.150 nan 0.000 0.495 804 E N -0.038 120.291 120.200 0.214 0.000 2.452 804 E HA 0.364 4.716 4.350 0.004 0.000 0.261 804 E C 1.024 177.692 176.600 0.114 0.000 0.987 804 E CA 1.570 58.056 56.400 0.142 0.000 0.926 804 E CB 0.016 29.801 29.700 0.141 0.000 0.934 804 E HN 1.690 nan 8.360 nan 0.000 0.452 805 G N 3.651 112.477 108.800 0.042 0.000 2.134 805 G HA2 -0.218 3.745 3.960 0.004 0.000 0.209 805 G HA3 -0.218 3.745 3.960 0.004 0.000 0.209 805 G C -0.665 174.075 174.900 -0.265 0.000 0.993 805 G CA 0.080 45.130 45.100 -0.084 0.000 0.669 805 G HN 0.657 nan 8.290 nan 0.000 0.519 806 H N 0.822 119.883 119.070 -0.016 0.000 2.638 806 H HA 0.513 5.072 4.556 0.004 0.000 0.317 806 H C -2.304 173.045 175.328 0.035 0.000 1.006 806 H CA -1.486 54.568 56.048 0.010 0.000 1.222 806 H CB 1.594 31.388 29.762 0.053 0.000 1.419 806 H HN 0.179 nan 8.280 nan 0.000 0.489 807 P HA 0.180 nan 4.420 nan 0.000 0.274 807 P C -0.538 176.859 177.300 0.163 0.000 1.260 807 P CA -0.631 62.543 63.100 0.123 0.000 0.793 807 P CB 0.754 32.521 31.700 0.112 0.000 1.048 808 A N 1.803 124.709 122.820 0.142 0.000 2.366 808 A HA 0.500 4.822 4.320 0.004 0.000 0.272 808 A C -1.815 175.875 177.584 0.176 0.000 1.135 808 A CA -0.694 51.445 52.037 0.171 0.000 0.804 808 A CB -0.862 18.221 19.000 0.138 0.000 1.064 808 A HN 0.462 nan 8.150 nan 0.000 0.499 809 P HA 0.400 nan 4.420 nan 0.000 0.202 809 P C -0.682 176.844 177.300 0.376 0.000 1.871 809 P CA -0.201 63.099 63.100 0.333 0.000 1.068 809 P CB -0.112 31.750 31.700 0.270 0.000 1.818 810 L N -2.653 118.800 121.223 0.383 0.000 3.267 810 L HA 0.807 5.149 4.340 0.004 0.000 0.289 810 L C 0.784 177.933 176.870 0.465 0.000 1.260 810 L CA -0.125 54.986 54.840 0.453 0.000 1.034 810 L CB 0.589 42.901 42.059 0.422 0.000 1.413 810 L HN 0.255 nan 8.230 nan 0.000 0.594 811 G N -0.627 108.385 108.800 0.353 0.000 2.123 811 G HA2 0.354 4.316 3.960 0.004 0.000 0.100 811 G HA3 0.354 4.316 3.960 0.004 0.000 0.100 811 G C 0.660 175.478 174.900 -0.137 0.000 1.023 811 G CA 0.229 45.359 45.100 0.049 0.000 1.101 811 G HN 0.847 nan 8.290 nan 0.000 0.331 812 G N -0.587 108.214 108.800 0.003 0.000 2.175 812 G HA2 -0.242 3.721 3.960 0.004 0.000 0.244 812 G HA3 -0.242 3.721 3.960 0.004 0.000 0.244 812 G C 0.402 175.322 174.900 0.033 0.000 0.982 812 G CA 0.710 45.818 45.100 0.013 0.000 0.641 812 G HN 0.927 nan 8.290 nan 0.000 0.527 813 Y N -0.934 119.226 120.300 -0.232 0.000 2.408 813 Y HA 0.580 5.133 4.550 0.004 0.000 0.324 813 Y C 1.265 176.881 175.900 -0.474 0.000 1.302 813 Y CA -0.744 57.199 58.100 -0.262 0.000 1.384 813 Y CB 1.140 39.534 38.460 -0.110 0.000 1.367 813 Y HN 0.200 nan 8.280 nan 0.000 0.525 814 H N -0.856 118.259 119.070 0.076 0.000 2.676 814 H HA 0.248 4.807 4.556 0.004 0.000 0.238 814 H C -0.918 174.381 175.328 -0.049 0.000 1.276 814 H CA -0.330 55.733 56.048 0.025 0.000 0.983 814 H CB -0.028 29.728 29.762 -0.010 0.000 2.000 814 H HN 0.134 nan 8.280 nan 0.000 0.584 815 V N 1.800 121.696 119.914 -0.030 0.000 2.614 815 V HA 0.135 4.258 4.120 0.004 0.000 0.291 815 V C 0.843 176.921 176.094 -0.026 0.000 1.049 815 V CA -0.351 61.807 62.300 -0.237 0.000 1.038 815 V CB 1.277 32.662 31.823 -0.730 0.000 0.980 815 V HN 0.650 nan 8.190 nan 0.000 0.481 816 S N 3.983 119.649 115.700 -0.058 0.000 2.610 816 S HA 0.557 5.030 4.470 0.004 0.000 0.273 816 S C 1.240 175.935 174.600 0.159 0.000 1.274 816 S CA -0.057 58.200 58.200 0.095 0.000 1.023 816 S CB 1.683 64.980 63.200 0.162 0.000 0.962 816 S HN 1.057 nan 8.310 nan 0.000 0.523 817 A N 3.028 125.958 122.820 0.184 0.000 1.892 817 A HA -0.138 4.185 4.320 0.004 0.000 0.218 817 A C 2.169 179.848 177.584 0.158 0.000 1.188 817 A CA 1.723 53.865 52.037 0.175 0.000 0.631 817 A CB -0.939 18.094 19.000 0.055 0.000 0.822 817 A HN 0.933 nan 8.150 nan 0.000 0.447 818 K N -0.924 119.558 120.400 0.138 0.000 2.103 818 K HA -0.190 4.132 4.320 0.004 0.000 0.207 818 K C 2.157 178.928 176.600 0.285 0.000 1.048 818 K CA 1.309 57.704 56.287 0.180 0.000 0.930 818 K CB -0.754 31.808 32.500 0.102 0.000 0.716 818 K HN 0.605 nan 8.250 nan 0.000 0.444 819 C N 0.717 120.142 119.300 0.208 0.000 2.436 819 C HA -0.127 4.335 4.460 0.004 0.000 0.277 819 C C 2.480 177.255 174.990 -0.358 0.000 1.241 819 C CA 0.597 59.521 59.018 -0.156 0.000 1.721 819 C CB -1.150 26.329 27.740 -0.435 0.000 2.043 819 C HN 0.385 nan 8.230 nan 0.000 0.472 820 F N 1.373 121.152 119.950 -0.286 0.000 2.192 820 F HA 0.002 4.532 4.527 0.004 0.000 0.301 820 F C 2.513 178.167 175.800 -0.243 0.000 1.079 820 F CA 1.724 59.444 58.000 -0.467 0.000 1.303 820 F CB -1.070 37.752 39.000 -0.297 0.000 1.024 820 F HN 0.376 nan 8.300 nan 0.000 0.494 821 G N -1.957 106.900 108.800 0.096 0.000 2.430 821 G HA2 -0.267 3.695 3.960 0.004 0.000 0.216 821 G HA3 -0.267 3.695 3.960 0.004 0.000 0.216 821 G C 1.476 176.469 174.900 0.156 0.000 1.146 821 G CA 0.345 45.523 45.100 0.131 0.000 0.793 821 G HN 0.343 nan 8.290 nan 0.000 0.537 822 Y N 1.034 121.329 120.300 -0.009 0.000 2.263 822 Y HA 0.110 4.662 4.550 0.004 0.000 0.292 822 Y C 2.828 178.660 175.900 -0.113 0.000 1.130 822 Y CA 1.012 59.101 58.100 -0.019 0.000 1.179 822 Y CB -0.132 38.329 38.460 0.003 0.000 0.998 822 Y HN 0.110 nan 8.280 nan 0.000 0.532 823 M N -1.196 118.207 119.600 -0.328 0.000 2.086 823 M HA -0.235 4.248 4.480 0.004 0.000 0.261 823 M C 1.961 178.285 176.300 0.040 0.000 1.067 823 M CA 2.188 57.180 55.300 -0.514 0.000 1.116 823 M CB -0.680 31.342 32.600 -0.964 0.000 1.348 823 M HN 0.116 nan 8.290 nan 0.000 0.407 824 T N 0.042 114.694 114.554 0.163 0.000 2.684 824 T HA -0.245 4.108 4.350 0.004 0.000 0.267 824 T C 1.767 176.569 174.700 0.171 0.000 1.036 824 T CA 1.536 63.823 62.100 0.312 0.000 1.148 824 T CB -0.330 68.715 68.868 0.294 0.000 0.863 824 T HN 0.461 nan 8.240 nan 0.000 0.436 825 Q N 0.572 120.422 119.800 0.083 0.000 2.050 825 Q HA -0.178 4.165 4.340 0.004 0.000 0.202 825 Q C 2.483 178.478 176.000 -0.010 0.000 0.980 825 Q CA 1.415 57.245 55.803 0.044 0.000 0.840 825 Q CB -0.128 28.645 28.738 0.057 0.000 0.898 825 Q HN 0.612 nan 8.270 nan 0.000 0.424 826 Q N 0.137 119.864 119.800 -0.121 0.000 2.029 826 Q HA -0.216 4.127 4.340 0.004 0.000 0.209 826 Q C 2.262 178.312 176.000 0.083 0.000 0.999 826 Q CA 1.771 57.543 55.803 -0.052 0.000 0.857 826 Q CB -0.278 28.443 28.738 -0.028 0.000 0.926 826 Q HN 0.429 nan 8.270 nan 0.000 0.415 827 L N -0.162 121.173 121.223 0.187 0.000 2.191 827 L HA -0.177 4.166 4.340 0.004 0.000 0.212 827 L C 2.330 179.259 176.870 0.098 0.000 1.103 827 L CA 0.735 55.673 54.840 0.163 0.000 0.769 827 L CB -0.268 41.935 42.059 0.240 0.000 0.908 827 L HN 0.346 nan 8.230 nan 0.000 0.438 828 M N -0.683 118.973 119.600 0.093 0.000 2.476 828 M HA -0.107 4.375 4.480 0.004 0.000 0.262 828 M C 1.407 177.738 176.300 0.052 0.000 1.079 828 M CA 0.878 56.221 55.300 0.072 0.000 1.104 828 M CB -0.213 32.434 32.600 0.077 0.000 1.409 828 M HN 0.230 nan 8.290 nan 0.000 0.467 829 N N 0.577 119.303 118.700 0.043 0.000 2.550 829 N HA 0.085 4.828 4.740 0.004 0.000 0.186 829 N C 0.106 175.632 175.510 0.027 0.000 1.110 829 N CA 0.669 53.738 53.050 0.032 0.000 0.912 829 N CB 0.057 38.559 38.487 0.025 0.000 0.968 829 N HN 0.334 nan 8.380 nan 0.000 0.448 830 L N -0.415 120.826 121.223 0.030 0.000 2.352 830 L HA 0.460 4.803 4.340 0.004 0.000 0.269 830 L C 1.017 177.902 176.870 0.025 0.000 1.034 830 L CA -0.784 54.071 54.840 0.025 0.000 0.806 830 L CB 1.189 43.263 42.059 0.026 0.000 1.244 830 L HN -0.087 nan 8.230 nan 0.000 0.447 831 A N 1.788 124.618 122.820 0.016 0.000 2.799 831 A HA -0.095 4.228 4.320 0.004 0.000 0.287 831 A C 1.273 178.862 177.584 0.008 0.000 1.484 831 A CA 0.942 52.984 52.037 0.008 0.000 0.813 831 A CB -2.187 16.822 19.000 0.015 0.000 1.009 831 A HN 1.786 nan 8.150 nan 0.000 0.545 832 G N -2.501 106.305 108.800 0.011 0.000 2.168 832 G HA2 0.236 4.199 3.960 0.004 0.000 0.257 832 G HA3 0.236 4.199 3.960 0.004 0.000 0.257 832 G C 1.188 176.101 174.900 0.022 0.000 0.997 832 G CA 0.976 46.084 45.100 0.013 0.000 0.708 832 G HN 2.957 nan 8.290 nan 0.000 0.520 833 G N -1.853 106.964 108.800 0.029 0.000 2.175 833 G HA2 0.196 4.159 3.960 0.004 0.000 0.244 833 G HA3 0.196 4.159 3.960 0.004 0.000 0.244 833 G C 0.698 175.625 174.900 0.045 0.000 0.982 833 G CA 1.092 46.217 45.100 0.040 0.000 0.641 833 G HN 2.259 nan 8.290 nan 0.000 0.527 834 A N 0.556 123.398 122.820 0.036 0.000 2.915 834 A HA 0.658 4.981 4.320 0.004 0.000 0.292 834 A C 0.267 177.875 177.584 0.041 0.000 1.632 834 A CA 0.238 52.295 52.037 0.035 0.000 1.337 834 A CB 0.205 19.216 19.000 0.018 0.000 1.111 834 A HN 1.069 nan 8.150 nan 0.000 0.569 835 V N 2.790 122.737 119.914 0.056 0.000 2.540 835 V HA 0.393 4.516 4.120 0.004 0.000 0.302 835 V C -0.370 175.769 176.094 0.076 0.000 1.035 835 V CA -0.519 61.818 62.300 0.061 0.000 0.873 835 V CB 1.920 33.789 31.823 0.077 0.000 0.992 835 V HN 0.418 nan 8.190 nan 0.000 0.428 836 V N 5.973 125.927 119.914 0.066 0.000 2.326 836 V HA 0.419 4.542 4.120 0.004 0.000 0.281 836 V C -0.069 176.074 176.094 0.082 0.000 1.015 836 V CA -0.520 61.836 62.300 0.095 0.000 0.823 836 V CB 1.309 33.183 31.823 0.086 0.000 1.009 836 V HN 0.629 nan 8.190 nan 0.000 0.436 837 L N 3.851 125.154 121.223 0.134 0.000 2.380 837 L HA 0.738 5.081 4.340 0.004 0.000 0.273 837 L C 0.482 177.534 176.870 0.304 0.000 1.138 837 L CA -0.083 54.833 54.840 0.127 0.000 0.832 837 L CB 0.998 43.082 42.059 0.041 0.000 1.124 837 L HN 0.711 nan 8.230 nan 0.000 0.454 838 A N 4.084 127.007 122.820 0.173 0.000 2.357 838 A HA 0.498 4.821 4.320 0.004 0.000 0.295 838 A C -0.703 176.978 177.584 0.162 0.000 1.121 838 A CA -0.612 51.535 52.037 0.182 0.000 0.742 838 A CB 1.253 20.302 19.000 0.083 0.000 1.181 838 A HN 0.605 nan 8.150 nan 0.000 0.454 839 L N 2.328 123.725 121.223 0.291 0.000 2.578 839 L HA 0.119 4.461 4.340 0.004 0.000 0.279 839 L C 0.758 177.670 176.870 0.069 0.000 1.227 839 L CA 1.218 56.206 54.840 0.246 0.000 0.900 839 L CB 0.045 42.278 42.059 0.289 0.000 1.144 839 L HN 0.835 nan 8.230 nan 0.000 0.496 840 E N 3.255 123.432 120.200 -0.039 0.000 3.332 840 E HA 0.392 4.745 4.350 0.004 0.000 0.315 840 E C 0.254 176.882 176.600 0.048 0.000 0.803 840 E CA 0.322 56.674 56.400 -0.079 0.000 1.261 840 E CB -0.481 29.001 29.700 -0.363 0.000 2.649 840 E HN 0.710 nan 8.360 nan 0.000 0.554 841 G N -0.878 107.960 108.800 0.063 0.000 2.583 841 G HA2 0.504 4.466 3.960 0.004 0.000 0.280 841 G HA3 0.504 4.466 3.960 0.004 0.000 0.280 841 G C -0.151 174.883 174.900 0.222 0.000 1.376 841 G CA -0.012 45.217 45.100 0.216 0.000 1.043 841 G HN 0.526 nan 8.290 nan 0.000 0.538 842 G N -2.074 106.906 108.800 0.300 0.000 3.067 842 G HA2 0.323 4.286 3.960 0.004 0.000 0.686 842 G HA3 0.323 4.286 3.960 0.004 0.000 0.686 842 G C -0.200 175.000 174.900 0.500 0.000 1.119 842 G CA 0.744 46.044 45.100 0.332 0.000 0.790 842 G HN 2.132 nan 8.290 nan 0.000 0.605 843 H N -0.589 118.836 119.070 0.591 0.000 3.899 843 H HA 0.322 4.880 4.556 0.004 0.000 0.260 843 H C 0.394 175.828 175.328 0.176 0.000 1.122 843 H CA 0.461 56.687 56.048 0.296 0.000 1.165 843 H CB 0.415 30.319 29.762 0.235 0.000 1.503 843 H HN 0.576 nan 8.280 nan 0.000 0.671 844 D N 2.185 122.339 120.400 -0.410 0.000 2.412 844 D HA -0.041 4.602 4.640 0.004 0.000 0.257 844 D C 1.092 177.355 176.300 -0.063 0.000 1.217 844 D CA 0.043 53.824 54.000 -0.365 0.000 0.897 844 D CB 1.013 41.435 40.800 -0.631 0.000 1.132 844 D HN 0.443 nan 8.370 nan 0.000 0.493 845 L N 3.225 124.458 121.223 0.018 0.000 2.017 845 L HA -0.203 4.140 4.340 0.004 0.000 0.208 845 L C 2.772 179.664 176.870 0.037 0.000 1.073 845 L CA 1.617 56.497 54.840 0.067 0.000 0.745 845 L CB -0.817 41.302 42.059 0.099 0.000 0.894 845 L HN 0.569 nan 8.230 nan 0.000 0.432 846 T N -2.169 112.391 114.554 0.011 0.000 2.701 846 T HA -0.148 4.205 4.350 0.004 0.000 0.263 846 T C 2.036 176.733 174.700 -0.005 0.000 1.040 846 T CA 0.976 63.078 62.100 0.003 0.000 1.147 846 T CB -0.550 68.317 68.868 -0.002 0.000 0.865 846 T HN 0.280 nan 8.240 nan 0.000 0.426 847 A N 2.839 125.656 122.820 -0.005 0.000 1.896 847 A HA -0.121 4.201 4.320 0.004 0.000 0.220 847 A C 2.516 180.095 177.584 -0.008 0.000 1.206 847 A CA 2.441 54.494 52.037 0.027 0.000 0.647 847 A CB -1.166 17.883 19.000 0.083 0.000 0.828 847 A HN 0.953 nan 8.150 nan 0.000 0.455 848 I N -3.598 116.990 120.570 0.030 0.000 2.761 848 I HA -0.085 4.088 4.170 0.004 0.000 0.261 848 I C 2.102 178.157 176.117 -0.102 0.000 1.198 848 I CA 1.299 62.593 61.300 -0.010 0.000 1.482 848 I CB -0.508 37.612 38.000 0.200 0.000 1.100 848 I HN 0.272 nan 8.210 nan 0.000 0.445 849 C N 1.460 120.736 119.300 -0.039 0.000 2.538 849 C HA -0.004 4.458 4.460 0.004 0.000 0.281 849 C C 2.378 177.324 174.990 -0.074 0.000 1.320 849 C CA 0.582 59.586 59.018 -0.024 0.000 1.714 849 C CB -0.710 27.040 27.740 0.016 0.000 2.095 849 C HN 0.537 nan 8.230 nan 0.000 0.497 850 D N 1.428 121.784 120.400 -0.075 0.000 2.133 850 D HA -0.130 4.513 4.640 0.004 0.000 0.195 850 D C 2.228 178.441 176.300 -0.146 0.000 0.997 850 D CA 1.921 55.876 54.000 -0.076 0.000 0.840 850 D CB -0.435 40.342 40.800 -0.039 0.000 0.947 850 D HN 0.512 nan 8.370 nan 0.000 0.452 851 A N 0.361 122.998 122.820 -0.305 0.000 1.929 851 A HA -0.080 4.242 4.320 0.004 0.000 0.216 851 A C 2.441 179.628 177.584 -0.663 0.000 1.176 851 A CA 1.485 53.190 52.037 -0.554 0.000 0.628 851 A CB -0.361 18.000 19.000 -1.065 0.000 0.816 851 A HN 0.145 nan 8.150 nan 0.000 0.444 852 S N -0.435 114.893 115.700 -0.619 0.000 2.382 852 S HA -0.160 4.312 4.470 0.004 0.000 0.228 852 S C 1.880 176.439 174.600 -0.068 0.000 1.027 852 S CA 1.259 59.304 58.200 -0.259 0.000 0.991 852 S CB -0.254 63.049 63.200 0.172 0.000 0.823 852 S HN 0.700 nan 8.310 nan 0.000 0.469 853 E N 1.368 121.534 120.200 -0.056 0.000 2.013 853 E HA -0.218 4.134 4.350 0.004 0.000 0.202 853 E C 2.341 178.937 176.600 -0.007 0.000 1.018 853 E CA 1.158 57.552 56.400 -0.010 0.000 0.834 853 E CB -0.333 29.354 29.700 -0.022 0.000 0.770 853 E HN 0.432 nan 8.360 nan 0.000 0.459 854 A N 0.625 123.432 122.820 -0.023 0.000 1.940 854 A HA -0.299 4.023 4.320 0.004 0.000 0.221 854 A C 2.529 180.135 177.584 0.037 0.000 1.190 854 A CA 1.993 54.038 52.037 0.014 0.000 0.647 854 A CB -1.232 17.785 19.000 0.027 0.000 0.821 854 A HN 0.561 nan 8.150 nan 0.000 0.457 855 C N -1.654 117.650 119.300 0.007 0.000 2.425 855 C HA -0.021 4.442 4.460 0.004 0.000 0.277 855 C C 2.758 177.769 174.990 0.035 0.000 1.280 855 C CA 1.015 60.056 59.018 0.039 0.000 1.744 855 C CB -1.207 26.528 27.740 -0.007 0.000 1.989 855 C HN 0.488 nan 8.230 nan 0.000 0.491 856 V N 1.175 121.110 119.914 0.036 0.000 2.379 856 V HA -0.118 4.004 4.120 0.004 0.000 0.245 856 V C 2.700 178.846 176.094 0.086 0.000 1.044 856 V CA 1.944 64.306 62.300 0.103 0.000 1.036 856 V CB -1.261 30.664 31.823 0.170 0.000 0.664 856 V HN 0.560 nan 8.190 nan 0.000 0.453 857 A N 0.449 123.307 122.820 0.063 0.000 1.873 857 A HA -0.219 4.104 4.320 0.004 0.000 0.218 857 A C 2.446 180.071 177.584 0.069 0.000 1.193 857 A CA 2.486 54.557 52.037 0.056 0.000 0.629 857 A CB -0.951 18.074 19.000 0.041 0.000 0.826 857 A HN 0.575 nan 8.150 nan 0.000 0.447 858 A N -0.916 121.953 122.820 0.081 0.000 1.902 858 A HA -0.034 4.288 4.320 0.004 0.000 0.217 858 A C 1.977 179.619 177.584 0.095 0.000 1.181 858 A CA 1.727 53.822 52.037 0.097 0.000 0.623 858 A CB -0.571 18.500 19.000 0.118 0.000 0.818 858 A HN 0.405 nan 8.150 nan 0.000 0.443 859 L N -0.583 120.700 121.223 0.100 0.000 2.127 859 L HA -0.097 4.245 4.340 0.004 0.000 0.211 859 L C 1.989 178.914 176.870 0.091 0.000 1.089 859 L CA 1.390 56.292 54.840 0.104 0.000 0.757 859 L CB -0.976 41.156 42.059 0.122 0.000 0.899 859 L HN 0.383 nan 8.230 nan 0.000 0.434 860 L N -1.034 120.238 121.223 0.082 0.000 2.627 860 L HA 0.183 4.526 4.340 0.004 0.000 0.232 860 L C 1.327 178.233 176.870 0.060 0.000 1.150 860 L CA 0.542 55.424 54.840 0.069 0.000 0.917 860 L CB -0.484 41.612 42.059 0.061 0.000 1.104 860 L HN 0.470 nan 8.230 nan 0.000 0.445 861 G N -0.138 108.702 108.800 0.065 0.000 2.132 861 G HA2 -0.284 3.679 3.960 0.004 0.000 0.234 861 G HA3 -0.284 3.679 3.960 0.004 0.000 0.234 861 G C 0.126 175.061 174.900 0.059 0.000 0.989 861 G CA -0.191 44.945 45.100 0.060 0.000 0.676 861 G HN 0.440 nan 8.290 nan 0.000 0.522 862 N N 0.172 118.909 118.700 0.062 0.000 2.518 862 N HA 0.457 5.200 4.740 0.004 0.000 0.283 862 N C 0.184 175.740 175.510 0.077 0.000 1.119 862 N CA -0.196 52.889 53.050 0.058 0.000 0.983 862 N CB 0.486 39.003 38.487 0.050 0.000 1.139 862 N HN 0.364 nan 8.380 nan 0.000 0.465 863 R N 1.293 121.837 120.500 0.075 0.000 2.664 863 R HA 0.503 4.845 4.340 0.004 0.000 0.286 863 R C -0.840 175.520 176.300 0.100 0.000 0.967 863 R CA -0.894 55.269 56.100 0.105 0.000 0.933 863 R CB 1.907 32.265 30.300 0.096 0.000 1.146 863 R HN 0.241 nan 8.270 nan 0.000 0.468 864 V N 1.640 121.650 119.914 0.160 0.000 2.398 864 V HA 0.106 4.228 4.120 0.004 0.000 0.286 864 V C -0.390 175.706 176.094 0.005 0.000 1.026 864 V CA -0.702 61.652 62.300 0.090 0.000 0.868 864 V CB 1.576 33.508 31.823 0.181 0.000 0.982 864 V HN 0.639 nan 8.190 nan 0.000 0.443 865 D N 6.513 126.862 120.400 -0.085 0.000 2.339 865 D HA 0.335 4.978 4.640 0.004 0.000 0.241 865 D C -1.643 174.532 176.300 -0.207 0.000 1.183 865 D CA -2.058 51.879 54.000 -0.106 0.000 0.859 865 D CB 2.055 42.801 40.800 -0.090 0.000 1.067 865 D HN 0.214 nan 8.370 nan 0.000 0.484 866 P HA -0.006 nan 4.420 nan 0.000 0.223 866 P C 1.344 178.607 177.300 -0.063 0.000 1.151 866 P CA 0.607 63.642 63.100 -0.108 0.000 0.787 866 P CB 0.232 31.884 31.700 -0.082 0.000 0.788 867 L N -0.549 120.628 121.223 -0.078 0.000 2.376 867 L HA -0.045 4.297 4.340 0.004 0.000 0.219 867 L C 2.387 179.180 176.870 -0.128 0.000 1.133 867 L CA 1.394 56.192 54.840 -0.069 0.000 0.816 867 L CB -1.011 41.023 42.059 -0.042 0.000 0.933 867 L HN 0.099 nan 8.230 nan 0.000 0.449 868 S N -1.147 114.432 115.700 -0.201 0.000 2.461 868 S HA -0.020 4.452 4.470 0.004 0.000 0.228 868 S C 0.844 175.254 174.600 -0.316 0.000 1.005 868 S CA 0.292 58.351 58.200 -0.234 0.000 0.942 868 S CB -0.034 63.021 63.200 -0.242 0.000 0.776 868 S HN 0.249 nan 8.310 nan 0.000 0.514 869 E N 1.599 121.522 120.200 -0.460 0.000 2.156 869 E HA 0.318 4.670 4.350 0.004 0.000 0.279 869 E C 0.206 176.641 176.600 -0.275 0.000 0.965 869 E CA -0.428 55.646 56.400 -0.543 0.000 0.789 869 E CB 1.374 30.325 29.700 -1.249 0.000 1.098 869 E HN 0.298 nan 8.360 nan 0.000 0.397 870 E N 1.736 121.825 120.200 -0.184 0.000 2.285 870 E HA -0.034 4.319 4.350 0.004 0.000 0.194 870 E C 1.648 178.230 176.600 -0.030 0.000 0.997 870 E CA 0.519 56.869 56.400 -0.083 0.000 0.845 870 E CB 0.045 29.702 29.700 -0.071 0.000 0.782 870 E HN 0.706 nan 8.360 nan 0.000 0.491 871 G N -0.513 108.261 108.800 -0.043 0.000 2.559 871 G HA2 -0.177 3.785 3.960 0.004 0.000 0.216 871 G HA3 -0.177 3.785 3.960 0.004 0.000 0.216 871 G C 0.685 175.745 174.900 0.267 0.000 1.126 871 G CA 0.075 45.219 45.100 0.075 0.000 0.778 871 G HN 0.198 nan 8.290 nan 0.000 0.543 872 W N 0.365 121.615 121.300 -0.083 0.000 3.220 872 W HA 0.414 5.076 4.660 0.004 0.000 0.328 872 W C 1.848 178.328 176.519 -0.065 0.000 1.205 872 W CA -0.737 56.557 57.345 -0.084 0.000 1.773 872 W CB 0.325 29.717 29.460 -0.112 0.000 1.086 872 W HN 0.168 nan 8.180 nan 0.000 0.622 873 K N 0.177 120.663 120.400 0.144 0.000 2.356 873 K HA -0.005 4.318 4.320 0.004 0.000 0.195 873 K C 1.024 177.648 176.600 0.041 0.000 1.037 873 K CA 0.063 56.392 56.287 0.071 0.000 1.014 873 K CB 0.354 32.877 32.500 0.037 0.000 0.815 873 K HN 0.094 nan 8.250 nan 0.000 0.507 874 Q N 2.157 121.981 119.800 0.041 0.000 2.421 874 Q HA 0.004 4.347 4.340 0.004 0.000 0.255 874 Q C -0.948 175.048 176.000 -0.006 0.000 1.013 874 Q CA 0.301 56.111 55.803 0.011 0.000 0.895 874 Q CB 0.678 29.421 28.738 0.007 0.000 1.271 874 Q HN -0.070 nan 8.270 nan 0.000 0.460 875 K N 4.104 124.493 120.400 -0.018 0.000 2.174 875 K HA 0.348 4.670 4.320 0.004 0.000 0.275 875 K C -2.198 174.374 176.600 -0.047 0.000 1.015 875 K CA -1.778 54.494 56.287 -0.026 0.000 0.933 875 K CB 0.611 33.100 32.500 -0.019 0.000 1.025 875 K HN 0.569 nan 8.250 nan 0.000 0.463 876 P HA -0.101 nan 4.420 nan 0.000 0.267 876 P C -0.854 176.400 177.300 -0.077 0.000 1.201 876 P CA -0.128 62.922 63.100 -0.083 0.000 0.775 876 P CB 0.282 31.947 31.700 -0.059 0.000 0.854 877 N N 1.650 120.284 118.700 -0.111 0.000 2.347 877 N HA -0.002 4.741 4.740 0.004 0.000 0.253 877 N C 0.777 176.253 175.510 -0.056 0.000 1.274 877 N CA -0.470 52.528 53.050 -0.088 0.000 0.941 877 N CB -0.180 38.239 38.487 -0.113 0.000 1.200 877 N HN 0.167 nan 8.380 nan 0.000 0.514 878 L N 0.687 121.889 121.223 -0.035 0.000 2.131 878 L HA 0.104 4.447 4.340 0.004 0.000 0.206 878 L C 1.254 178.127 176.870 0.005 0.000 1.087 878 L CA 1.428 56.262 54.840 -0.010 0.000 0.767 878 L CB -1.811 40.244 42.059 -0.006 0.000 0.917 878 L HN 0.700 nan 8.230 nan 0.000 0.441 879 N N -0.249 118.450 118.700 -0.003 0.000 2.060 879 N HA -0.237 4.505 4.740 0.004 0.000 0.195 879 N C 1.793 177.342 175.510 0.065 0.000 1.028 879 N CA 1.531 54.596 53.050 0.025 0.000 0.861 879 N CB -0.216 38.275 38.487 0.006 0.000 1.029 879 N HN 0.494 nan 8.380 nan 0.000 0.428 880 A N 1.000 123.827 122.820 0.012 0.000 1.929 880 A HA -0.051 4.271 4.320 0.004 0.000 0.216 880 A C 2.027 179.715 177.584 0.174 0.000 1.176 880 A CA 0.747 52.844 52.037 0.100 0.000 0.628 880 A CB -0.291 18.586 19.000 -0.206 0.000 0.816 880 A HN 0.119 nan 8.150 nan 0.000 0.444 881 I N 0.170 120.783 120.570 0.072 0.000 2.127 881 I HA -0.243 3.929 4.170 0.004 0.000 0.241 881 I C 2.528 178.682 176.117 0.061 0.000 1.075 881 I CA 1.631 62.965 61.300 0.058 0.000 1.334 881 I CB -1.358 36.657 38.000 0.025 0.000 1.040 881 I HN 0.358 nan 8.210 nan 0.000 0.405 882 R N 0.215 120.751 120.500 0.059 0.000 2.120 882 R HA -0.101 4.241 4.340 0.004 0.000 0.234 882 R C 2.439 178.773 176.300 0.057 0.000 1.123 882 R CA 1.566 57.697 56.100 0.051 0.000 0.975 882 R CB -0.273 30.057 30.300 0.049 0.000 0.866 882 R HN 0.315 nan 8.270 nan 0.000 0.446 883 S N 0.983 116.742 115.700 0.098 0.000 2.383 883 S HA -0.042 4.430 4.470 0.004 0.000 0.227 883 S C 1.920 176.505 174.600 -0.026 0.000 1.026 883 S CA 0.911 59.149 58.200 0.063 0.000 0.981 883 S CB -0.075 63.238 63.200 0.187 0.000 0.818 883 S HN 0.210 nan 8.310 nan 0.000 0.472 884 L N 1.184 122.416 121.223 0.015 0.000 2.131 884 L HA -0.030 4.312 4.340 0.004 0.000 0.206 884 L C 2.548 179.406 176.870 -0.020 0.000 1.087 884 L CA 0.997 55.815 54.840 -0.037 0.000 0.767 884 L CB -0.543 41.525 42.059 0.015 0.000 0.917 884 L HN 0.305 nan 8.230 nan 0.000 0.441 885 E N 0.472 120.676 120.200 0.006 0.000 2.070 885 E HA -0.290 4.063 4.350 0.004 0.000 0.197 885 E C 2.293 178.894 176.600 0.003 0.000 1.004 885 E CA 1.408 57.812 56.400 0.007 0.000 0.805 885 E CB -0.195 29.514 29.700 0.015 0.000 0.744 885 E HN 0.510 nan 8.360 nan 0.000 0.451 886 A N 0.919 123.738 122.820 -0.001 0.000 1.865 886 A HA -0.203 4.120 4.320 0.004 0.000 0.217 886 A C 2.546 180.131 177.584 0.002 0.000 1.191 886 A CA 1.705 53.740 52.037 -0.004 0.000 0.623 886 A CB -0.922 18.071 19.000 -0.011 0.000 0.826 886 A HN 0.140 nan 8.150 nan 0.000 0.444 887 V N 0.201 120.104 119.914 -0.019 0.000 2.282 887 V HA -0.337 3.786 4.120 0.004 0.000 0.249 887 V C 2.443 178.589 176.094 0.086 0.000 1.057 887 V CA 2.325 64.638 62.300 0.020 0.000 1.032 887 V CB -0.832 30.931 31.823 -0.101 0.000 0.645 887 V HN 0.586 nan 8.190 nan 0.000 0.447 888 I N -0.372 120.218 120.570 0.035 0.000 2.163 888 I HA -0.274 3.899 4.170 0.004 0.000 0.243 888 I C 2.751 178.902 176.117 0.057 0.000 1.085 888 I CA 2.023 63.353 61.300 0.050 0.000 1.347 888 I CB -0.481 37.529 38.000 0.017 0.000 1.044 888 I HN 0.225 nan 8.210 nan 0.000 0.408 889 R N 0.789 121.307 120.500 0.030 0.000 2.091 889 R HA -0.166 4.177 4.340 0.004 0.000 0.238 889 R C 2.245 178.544 176.300 -0.001 0.000 1.136 889 R CA 1.778 57.883 56.100 0.008 0.000 0.959 889 R CB -0.229 30.073 30.300 0.002 0.000 0.856 889 R HN 0.177 nan 8.270 nan 0.000 0.437 890 V N 0.090 120.014 119.914 0.016 0.000 2.379 890 V HA -0.173 3.950 4.120 0.004 0.000 0.245 890 V C 1.955 178.003 176.094 -0.077 0.000 1.044 890 V CA 1.617 63.896 62.300 -0.034 0.000 1.036 890 V CB -0.510 31.297 31.823 -0.026 0.000 0.664 890 V HN 0.458 nan 8.190 nan 0.000 0.453 891 H N -0.225 118.926 119.070 0.135 0.000 2.553 891 H HA 0.072 4.631 4.556 0.004 0.000 0.265 891 H C 2.412 177.858 175.328 0.197 0.000 0.964 891 H CA 0.961 57.179 56.048 0.283 0.000 1.156 891 H CB 0.203 30.139 29.762 0.291 0.000 1.411 891 H HN 0.595 nan 8.280 nan 0.000 0.558 892 S N 0.888 116.653 115.700 0.109 0.000 2.419 892 S HA -0.204 4.269 4.470 0.004 0.000 0.235 892 S C 1.993 176.539 174.600 -0.091 0.000 1.019 892 S CA 1.302 59.519 58.200 0.029 0.000 0.982 892 S CB -0.085 63.109 63.200 -0.010 0.000 0.789 892 S HN 0.384 nan 8.310 nan 0.000 0.490 893 K N 0.048 120.289 120.400 -0.265 0.000 2.211 893 K HA -0.073 4.250 4.320 0.004 0.000 0.203 893 K C 1.065 177.218 176.600 -0.745 0.000 1.050 893 K CA 1.187 57.132 56.287 -0.571 0.000 0.945 893 K CB -0.144 31.864 32.500 -0.820 0.000 0.732 893 K HN 0.555 nan 8.250 nan 0.000 0.451 894 Y N -2.023 118.152 120.300 -0.209 0.000 2.483 894 Y HA 0.220 4.772 4.550 0.004 0.000 0.258 894 Y C -0.293 175.136 175.900 -0.784 0.000 1.083 894 Y CA -0.475 57.297 58.100 -0.546 0.000 1.283 894 Y CB 0.474 38.517 38.460 -0.695 0.000 1.178 894 Y HN -0.009 nan 8.280 nan 0.000 0.515 895 W N -0.175 121.155 121.300 0.049 0.000 2.619 895 W HA 0.552 5.215 4.660 0.004 0.000 0.327 895 W C 1.163 177.680 176.519 -0.004 0.000 1.027 895 W CA -0.982 56.374 57.345 0.018 0.000 1.233 895 W CB 1.315 30.788 29.460 0.022 0.000 1.370 895 W HN -0.016 nan 8.180 nan 0.000 0.453 896 G N 0.907 109.811 108.800 0.174 0.000 2.505 896 G HA2 -0.388 3.574 3.960 0.004 0.000 0.220 896 G HA3 -0.388 3.574 3.960 0.004 0.000 0.220 896 G C 1.470 176.437 174.900 0.110 0.000 1.145 896 G CA 1.735 46.898 45.100 0.104 0.000 0.761 896 G HN 0.799 nan 8.290 nan 0.000 0.571 897 C N -0.578 118.811 119.300 0.147 0.000 2.437 897 C HA 0.256 4.719 4.460 0.004 0.000 0.283 897 C C 2.349 177.380 174.990 0.068 0.000 1.424 897 C CA 0.620 59.689 59.018 0.085 0.000 1.782 897 C CB -0.566 27.206 27.740 0.053 0.000 1.833 897 C HN 0.294 nan 8.230 nan 0.000 0.532 898 M N 0.369 120.041 119.600 0.119 0.000 2.371 898 M HA 0.238 4.720 4.480 0.004 0.000 0.246 898 M C 0.882 177.224 176.300 0.069 0.000 1.103 898 M CA 0.412 55.769 55.300 0.095 0.000 1.010 898 M CB -0.725 31.976 32.600 0.168 0.000 1.457 898 M HN 0.588 nan 8.290 nan 0.000 0.486 899 Q N 0.000 119.835 119.800 0.058 0.000 2.315 899 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 899 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 899 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 899 Q HN 0.000 nan 8.270 nan 0.000 0.481