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 3lmh_1_B DATA FIRST_RESID 552 DATA SEQUENCE ISSETGEMGI LWEFDPIINK WIRLSMKLKV ERKPFAEGAL REAYHTVSLG DATA SEQUENCE VGTDENYPLX XXXXLFPPIE MISPISKNNE AMTQLKNGTK FVLKLYKXXX DATA SEQUENCE XXXASRELYF EDVKMQMVCR DWGNKFNQKK PPKKIEFLMS WVVELIDRSP DATA SEQUENCE XXXXXPILCS IEPLLVGEFK KNNSNYGAVL TNRSTPQAFS HFTYELSNKQ DATA SEQUENCE MIVVDIQGVD DLYTXPQIHT PDGKGFGLGN LGKAGINKFI TTHKCNAVCA DATA SEQUENCE LLDLDV 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 552 I HA 0.000 nan 4.170 nan 0.000 0.288 552 I C 0.000 176.122 176.117 0.008 0.000 1.063 552 I CA 0.000 61.301 61.300 0.002 0.000 1.566 552 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 553 S N 2.832 118.539 115.700 0.011 0.000 2.811 553 S HA 0.630 5.099 4.470 -0.001 0.000 0.311 553 S C -0.497 174.110 174.600 0.012 0.000 1.152 553 S CA -0.641 57.565 58.200 0.009 0.000 0.864 553 S CB 2.182 65.387 63.200 0.008 0.000 1.226 553 S HN 0.584 nan 8.310 nan 0.000 0.541 554 S N 0.622 116.328 115.700 0.010 0.000 2.891 554 S HA 0.491 4.960 4.470 -0.001 0.000 0.186 554 S C -0.890 173.716 174.600 0.010 0.000 1.401 554 S CA -0.483 57.723 58.200 0.010 0.000 1.035 554 S CB -1.191 62.013 63.200 0.007 0.000 1.293 554 S HN 0.608 nan 8.310 nan 0.000 0.493 555 E N 0.346 120.553 120.200 0.012 0.000 2.456 555 E HA 0.357 4.706 4.350 -0.001 0.000 0.276 555 E C -0.905 175.702 176.600 0.012 0.000 0.981 555 E CA -0.948 55.459 56.400 0.011 0.000 0.814 555 E CB 0.944 30.651 29.700 0.011 0.000 1.382 555 E HN 0.114 nan 8.360 nan 0.000 0.459 556 T N 0.729 115.289 114.554 0.010 0.000 2.779 556 T HA 0.556 4.905 4.350 -0.001 0.000 0.296 556 T C -0.161 174.545 174.700 0.011 0.000 0.938 556 T CA 0.305 62.411 62.100 0.010 0.000 1.119 556 T CB 0.234 69.107 68.868 0.008 0.000 0.891 556 T HN 0.570 nan 8.240 nan 0.000 0.526 557 G N 2.736 111.543 108.800 0.012 0.000 2.490 557 G HA2 0.584 4.543 3.960 -0.001 0.000 0.308 557 G HA3 0.584 4.543 3.960 -0.001 0.000 0.308 557 G C -1.728 173.177 174.900 0.009 0.000 1.286 557 G CA -0.886 44.221 45.100 0.012 0.000 0.825 557 G HN 0.673 nan 8.290 nan 0.000 0.479 558 E N -0.787 119.417 120.200 0.007 0.000 2.244 558 E HA 0.682 5.032 4.350 -0.001 0.000 0.266 558 E C -0.642 175.955 176.600 -0.005 0.000 0.914 558 E CA -1.051 55.348 56.400 -0.001 0.000 0.794 558 E CB 1.852 31.544 29.700 -0.012 0.000 1.210 558 E HN 0.247 nan 8.360 nan 0.000 0.414 559 M N 1.388 120.975 119.600 -0.022 0.000 2.274 559 M HA 0.478 4.958 4.480 -0.001 0.000 0.344 559 M C 0.218 176.456 176.300 -0.103 0.000 1.161 559 M CA -0.280 54.985 55.300 -0.057 0.000 1.126 559 M CB 1.063 33.624 32.600 -0.065 0.000 1.522 559 M HN 0.821 nan 8.290 nan 0.000 0.461 560 G N 2.409 111.130 108.800 -0.132 0.000 2.667 560 G HA2 0.656 4.615 3.960 -0.001 0.000 0.298 560 G HA3 0.656 4.615 3.960 -0.001 0.000 0.298 560 G C -1.114 173.666 174.900 -0.199 0.000 1.377 560 G CA -0.568 44.454 45.100 -0.131 0.000 0.964 560 G HN 0.520 nan 8.290 nan 0.000 0.493 561 I N 1.633 122.098 120.570 -0.176 0.000 2.352 561 I HA 0.269 4.439 4.170 -0.001 0.000 0.290 561 I C -0.261 175.793 176.117 -0.105 0.000 1.036 561 I CA -0.590 60.593 61.300 -0.195 0.000 1.336 561 I CB 1.084 39.001 38.000 -0.139 0.000 1.407 561 I HN 0.280 nan 8.210 nan 0.000 0.497 562 L N 8.076 129.193 121.223 -0.178 0.000 2.296 562 L HA 0.496 4.836 4.340 -0.001 0.000 0.286 562 L C -1.588 175.269 176.870 -0.023 0.000 1.023 562 L CA -0.115 54.696 54.840 -0.049 0.000 0.812 562 L CB 1.153 43.139 42.059 -0.121 0.000 1.223 562 L HN 0.406 nan 8.230 nan 0.000 0.421 563 W N 4.439 125.909 121.300 0.283 0.000 2.471 563 W HA 0.541 5.200 4.660 -0.001 0.000 0.318 563 W C -0.356 176.598 176.519 0.725 0.000 1.034 563 W CA -0.427 57.212 57.345 0.490 0.000 1.224 563 W CB 1.358 31.105 29.460 0.478 0.000 1.335 563 W HN 0.497 nan 8.180 nan 0.000 0.452 564 E N 3.486 124.226 120.200 0.900 0.000 2.171 564 E HA 0.380 4.729 4.350 -0.001 0.000 0.271 564 E C -1.600 175.259 176.600 0.433 0.000 0.916 564 E CA -0.936 55.870 56.400 0.677 0.000 0.774 564 E CB 1.284 31.321 29.700 0.562 0.000 1.128 564 E HN 0.395 nan 8.360 nan 0.000 0.403 565 F N 3.797 123.653 119.950 -0.157 0.000 2.404 565 F HA 0.268 4.795 4.527 -0.000 0.000 0.345 565 F C -0.399 175.202 175.800 -0.331 0.000 1.110 565 F CA -0.514 57.071 58.000 -0.693 0.000 1.130 565 F CB 1.084 39.269 39.000 -1.359 0.000 1.129 565 F HN 0.363 nan 8.300 nan 0.000 0.500 566 D N 8.452 128.197 120.400 -1.092 0.000 2.461 566 D HA 0.328 4.967 4.640 -0.001 0.000 0.240 566 D C -2.063 173.615 176.300 -1.037 0.000 1.094 566 D CA -2.515 51.030 54.000 -0.759 0.000 0.868 566 D CB 1.829 42.399 40.800 -0.383 0.000 1.062 566 D HN 0.210 nan 8.370 nan 0.000 0.530 567 P HA -0.057 nan 4.420 nan 0.000 0.218 567 P C 1.646 178.801 177.300 -0.242 0.000 1.148 567 P CA 0.526 63.387 63.100 -0.398 0.000 0.822 567 P CB 0.467 32.147 31.700 -0.034 0.000 0.784 568 I N -0.497 119.947 120.570 -0.211 0.000 2.546 568 I HA -0.131 4.038 4.170 -0.001 0.000 0.255 568 I C 1.670 177.715 176.117 -0.120 0.000 1.163 568 I CA 1.138 62.362 61.300 -0.127 0.000 1.457 568 I CB -0.035 37.908 38.000 -0.095 0.000 1.092 568 I HN -0.128 nan 8.210 nan 0.000 0.434 569 I N -3.036 117.430 120.570 -0.173 0.000 4.018 569 I HA 0.274 4.444 4.170 -0.001 0.000 0.337 569 I C 0.710 176.748 176.117 -0.132 0.000 1.327 569 I CA -0.123 61.101 61.300 -0.126 0.000 1.100 569 I CB -0.099 37.836 38.000 -0.109 0.000 1.025 569 I HN 0.110 nan 8.210 nan 0.000 0.396 570 N N 2.536 121.101 118.700 -0.225 0.000 2.725 570 N HA -0.175 4.565 4.740 -0.001 0.000 0.251 570 N C -1.048 174.425 175.510 -0.060 0.000 1.031 570 N CA 0.844 53.819 53.050 -0.125 0.000 0.720 570 N CB -0.504 38.020 38.487 0.060 0.000 0.930 570 N HN 0.469 nan 8.380 nan 0.000 0.543 571 K N -0.147 120.082 120.400 -0.285 0.000 2.469 571 K HA 0.337 4.656 4.320 -0.001 0.000 0.254 571 K C -0.527 176.012 176.600 -0.100 0.000 0.939 571 K CA -0.422 55.842 56.287 -0.038 0.000 0.812 571 K CB 0.622 33.126 32.500 0.007 0.000 1.301 571 K HN 0.109 nan 8.250 nan 0.000 0.433 572 W N 2.246 123.721 121.300 0.292 0.000 2.315 572 W HA 0.432 5.092 4.660 -0.000 0.000 0.316 572 W C 0.411 177.128 176.519 0.330 0.000 1.211 572 W CA -0.329 57.281 57.345 0.442 0.000 1.201 572 W CB 0.488 30.300 29.460 0.586 0.000 1.184 572 W HN 0.264 nan 8.180 nan 0.000 0.544 573 I N 3.634 124.527 120.570 0.537 0.000 2.362 573 I HA 0.337 4.506 4.170 -0.001 0.000 0.289 573 I C 0.114 176.378 176.117 0.244 0.000 0.994 573 I CA -1.094 60.384 61.300 0.296 0.000 1.158 573 I CB 1.307 39.420 38.000 0.188 0.000 1.315 573 I HN 0.288 nan 8.210 nan 0.000 0.451 574 R N 7.106 127.595 120.500 -0.018 0.000 2.294 574 R HA 0.772 5.111 4.340 -0.001 0.000 0.319 574 R C -1.416 174.735 176.300 -0.248 0.000 0.984 574 R CA -0.347 55.503 56.100 -0.417 0.000 0.861 574 R CB 0.911 30.759 30.300 -0.754 0.000 1.104 574 R HN 0.617 nan 8.270 nan 0.000 0.451 575 L N 1.362 122.432 121.223 -0.255 0.000 2.194 575 L HA 0.579 4.918 4.340 -0.001 0.000 0.248 575 L C -0.435 176.345 176.870 -0.149 0.000 1.071 575 L CA -0.923 53.835 54.840 -0.138 0.000 0.901 575 L CB 2.332 44.339 42.059 -0.087 0.000 1.497 575 L HN 0.731 nan 8.230 nan 0.000 0.442 576 S N 0.251 115.905 115.700 -0.077 0.000 2.638 576 S HA 0.936 5.406 4.470 -0.001 0.000 0.302 576 S C -0.727 173.825 174.600 -0.080 0.000 1.096 576 S CA -0.702 57.453 58.200 -0.075 0.000 0.953 576 S CB 2.154 65.391 63.200 0.062 0.000 1.107 576 S HN 0.678 nan 8.310 nan 0.000 0.503 577 M N 0.030 119.577 119.600 -0.087 0.000 2.578 577 M HA 0.646 5.126 4.480 -0.001 0.000 0.276 577 M C -1.845 174.432 176.300 -0.037 0.000 1.245 577 M CA -0.747 54.508 55.300 -0.076 0.000 0.871 577 M CB 2.005 34.523 32.600 -0.136 0.000 1.722 577 M HN 0.686 nan 8.290 nan 0.000 0.473 578 K N 2.264 122.658 120.400 -0.010 0.000 2.221 578 K HA 0.815 5.134 4.320 -0.001 0.000 0.258 578 K C -1.832 174.801 176.600 0.054 0.000 0.944 578 K CA -0.718 55.579 56.287 0.017 0.000 0.823 578 K CB 1.570 34.082 32.500 0.021 0.000 1.113 578 K HN 0.705 nan 8.250 nan 0.000 0.431 579 L N 0.215 121.481 121.223 0.070 0.000 2.424 579 L HA 0.634 4.973 4.340 -0.001 0.000 0.258 579 L C -1.424 175.475 176.870 0.049 0.000 0.995 579 L CA -0.758 54.153 54.840 0.119 0.000 0.821 579 L CB 1.810 44.013 42.059 0.240 0.000 1.383 579 L HN 0.496 nan 8.230 nan 0.000 0.410 580 K N 1.505 121.919 120.400 0.023 0.000 2.483 580 K HA 0.709 5.029 4.320 -0.001 0.000 0.256 580 K C -1.744 174.829 176.600 -0.045 0.000 0.961 580 K CA -0.698 55.585 56.287 -0.008 0.000 0.873 580 K CB 2.096 34.596 32.500 -0.000 0.000 1.107 580 K HN 0.712 nan 8.250 nan 0.000 0.432 581 V N 4.103 123.988 119.914 -0.048 0.000 2.472 581 V HA 0.277 4.396 4.120 -0.001 0.000 0.290 581 V C -0.350 175.745 176.094 0.002 0.000 1.037 581 V CA -0.473 61.793 62.300 -0.057 0.000 0.908 581 V CB 1.449 33.206 31.823 -0.111 0.000 0.985 581 V HN 0.846 nan 8.190 nan 0.000 0.454 582 E N 4.580 124.826 120.200 0.077 0.000 2.415 582 E HA 0.057 4.406 4.350 -0.001 0.000 0.262 582 E C 0.923 177.630 176.600 0.178 0.000 1.038 582 E CA 0.091 56.570 56.400 0.131 0.000 0.921 582 E CB 0.702 30.515 29.700 0.187 0.000 0.950 582 E HN 0.741 nan 8.360 nan 0.000 0.438 583 R N 1.804 122.388 120.500 0.139 0.000 2.153 583 R HA 0.018 4.357 4.340 -0.001 0.000 0.218 583 R C 0.171 176.632 176.300 0.269 0.000 1.072 583 R CA 0.897 57.084 56.100 0.144 0.000 0.990 583 R CB 0.050 30.398 30.300 0.080 0.000 0.889 583 R HN 0.154 nan 8.270 nan 0.000 0.452 584 K N 2.348 122.887 120.400 0.232 0.000 2.182 584 K HA 0.365 4.684 4.320 -0.001 0.000 0.262 584 K C -2.415 174.176 176.600 -0.015 0.000 0.957 584 K CA -2.672 53.699 56.287 0.140 0.000 0.842 584 K CB 1.792 34.332 32.500 0.066 0.000 1.099 584 K HN -0.012 nan 8.250 nan 0.000 0.438 585 P HA -0.003 nan 4.420 nan 0.000 0.272 585 P C -0.256 176.842 177.300 -0.337 0.000 1.223 585 P CA -0.133 62.454 63.100 -0.855 0.000 0.784 585 P CB 0.338 31.414 31.700 -1.039 0.000 0.923 586 F N -0.631 119.083 119.950 -0.393 0.000 2.704 586 F HA 0.704 5.230 4.527 -0.001 0.000 0.304 586 F C 0.194 175.853 175.800 -0.236 0.000 1.094 586 F CA -0.485 57.365 58.000 -0.251 0.000 1.275 586 F CB 0.183 39.017 39.000 -0.277 0.000 1.073 586 F HN 0.414 nan 8.300 nan 0.000 0.586 587 A N 0.798 123.065 122.820 -0.922 0.000 2.612 587 A HA 0.665 4.985 4.320 -0.001 0.000 0.293 587 A C -1.348 175.880 177.584 -0.594 0.000 1.075 587 A CA -0.604 51.007 52.037 -0.711 0.000 0.680 587 A CB 1.237 19.707 19.000 -0.884 0.000 1.279 587 A HN 0.456 nan 8.150 nan 0.000 0.411 588 E N 0.301 120.262 120.200 -0.398 0.000 2.408 588 E HA 0.742 5.091 4.350 -0.001 0.000 0.275 588 E C -0.023 176.430 176.600 -0.245 0.000 0.935 588 E CA -0.659 55.556 56.400 -0.308 0.000 0.775 588 E CB 1.963 31.528 29.700 -0.225 0.000 1.277 588 E HN 1.100 nan 8.360 nan 0.000 0.455 589 G N -0.156 108.522 108.800 -0.204 0.000 3.251 589 G HA2 0.515 4.474 3.960 -0.001 0.000 0.248 589 G HA3 0.515 4.474 3.960 -0.001 0.000 0.248 589 G C 0.489 175.325 174.900 -0.106 0.000 1.320 589 G CA -0.346 44.663 45.100 -0.151 0.000 0.982 589 G HN 0.579 nan 8.290 nan 0.000 0.575 590 A N -1.125 121.651 122.820 -0.074 0.000 1.940 590 A HA 0.102 4.421 4.320 -0.001 0.000 0.219 590 A C 1.969 179.531 177.584 -0.036 0.000 1.176 590 A CA 1.638 53.649 52.037 -0.043 0.000 0.631 590 A CB -0.398 18.590 19.000 -0.021 0.000 0.814 590 A HN 0.410 nan 8.150 nan 0.000 0.446 591 L N -2.068 119.117 121.223 -0.064 0.000 2.878 591 L HA 0.257 4.596 4.340 -0.001 0.000 0.253 591 L C 0.594 177.374 176.870 -0.150 0.000 1.135 591 L CA -0.222 54.599 54.840 -0.032 0.000 0.943 591 L CB 0.235 42.335 42.059 0.069 0.000 1.307 591 L HN 0.471 nan 8.230 nan 0.000 0.545 592 R N -0.377 119.982 120.500 -0.234 0.000 2.734 592 R HA 0.579 4.919 4.340 -0.001 0.000 0.271 592 R C -1.385 174.793 176.300 -0.204 0.000 1.021 592 R CA -0.820 55.118 56.100 -0.270 0.000 0.893 592 R CB 1.591 31.574 30.300 -0.529 0.000 1.244 592 R HN -0.150 nan 8.270 nan 0.000 0.464 593 E N 0.593 120.707 120.200 -0.143 0.000 2.195 593 E HA 0.564 4.913 4.350 -0.001 0.000 0.271 593 E C -0.955 175.495 176.600 -0.249 0.000 0.923 593 E CA -1.130 55.124 56.400 -0.244 0.000 0.790 593 E CB 2.255 31.808 29.700 -0.244 0.000 1.155 593 E HN 0.635 nan 8.360 nan 0.000 0.402 594 A N 2.919 125.428 122.820 -0.518 0.000 2.305 594 A HA 0.553 4.872 4.320 -0.001 0.000 0.322 594 A C -1.415 175.818 177.584 -0.584 0.000 1.187 594 A CA -0.372 51.377 52.037 -0.480 0.000 0.825 594 A CB 0.232 18.795 19.000 -0.729 0.000 1.164 594 A HN 0.596 nan 8.150 nan 0.000 0.498 595 Y N 1.652 121.918 120.300 -0.058 0.000 2.361 595 Y HA 0.312 4.861 4.550 -0.001 0.000 0.337 595 Y C 0.423 176.415 175.900 0.154 0.000 0.965 595 Y CA -0.689 57.464 58.100 0.090 0.000 1.091 595 Y CB 1.346 39.818 38.460 0.020 0.000 1.182 595 Y HN 0.660 nan 8.280 nan 0.000 0.450 596 H N 1.877 121.166 119.070 0.365 0.000 2.964 596 H HA 0.135 4.691 4.556 -0.001 0.000 0.328 596 H C 0.098 175.384 175.328 -0.070 0.000 1.030 596 H CA 0.546 56.596 56.048 0.003 0.000 1.445 596 H CB 1.301 30.976 29.762 -0.145 0.000 1.449 596 H HN 0.626 nan 8.280 nan 0.000 0.581 597 T N 2.348 116.803 114.554 -0.166 0.000 2.900 597 T HA 0.476 4.825 4.350 -0.001 0.000 0.303 597 T C -1.086 173.323 174.700 -0.485 0.000 1.142 597 T CA -0.738 61.117 62.100 -0.408 0.000 1.007 597 T CB 1.103 69.568 68.868 -0.672 0.000 1.156 597 T HN 0.236 nan 8.240 nan 0.000 0.490 598 V N 3.119 122.887 119.914 -0.242 0.000 2.628 598 V HA 0.671 4.790 4.120 -0.001 0.000 0.306 598 V C 0.440 176.639 176.094 0.175 0.000 1.045 598 V CA -0.871 61.413 62.300 -0.027 0.000 0.905 598 V CB 1.855 33.680 31.823 0.002 0.000 0.997 598 V HN 1.004 nan 8.190 nan 0.000 0.436 599 S N 3.228 119.157 115.700 0.381 0.000 2.545 599 S HA 0.446 4.915 4.470 -0.001 0.000 0.275 599 S C 0.093 174.770 174.600 0.129 0.000 1.299 599 S CA -0.372 58.025 58.200 0.328 0.000 1.048 599 S CB 0.597 63.906 63.200 0.181 0.000 0.938 599 S HN 0.541 nan 8.310 nan 0.000 0.496 600 L N 4.668 125.943 121.223 0.086 0.000 2.818 600 L HA 0.498 4.838 4.340 -0.001 0.000 0.243 600 L C 0.932 177.812 176.870 0.016 0.000 1.185 600 L CA 0.796 55.661 54.840 0.042 0.000 0.988 600 L CB 0.011 42.093 42.059 0.037 0.000 1.292 600 L HN 1.059 nan 8.230 nan 0.000 0.519 601 G N -1.125 107.674 108.800 -0.003 0.000 2.587 601 G HA2 0.034 3.994 3.960 -0.001 0.000 0.686 601 G HA3 0.034 3.994 3.960 -0.001 0.000 0.686 601 G C -1.294 173.572 174.900 -0.056 0.000 1.236 601 G CA -0.877 44.205 45.100 -0.030 0.000 0.820 601 G HN -0.165 nan 8.290 nan 0.000 0.645 602 V N 1.173 121.044 119.914 -0.073 0.000 2.555 602 V HA 0.931 5.050 4.120 -0.001 0.000 0.302 602 V C 1.055 177.119 176.094 -0.051 0.000 1.038 602 V CA 0.491 62.736 62.300 -0.092 0.000 0.887 602 V CB 1.361 33.102 31.823 -0.138 0.000 0.991 602 V HN 1.831 nan 8.190 nan 0.000 0.434 603 G N 2.022 110.801 108.800 -0.036 0.000 3.105 603 G HA2 0.697 4.657 3.960 -0.001 0.000 0.277 603 G HA3 0.697 4.657 3.960 -0.001 0.000 0.277 603 G C -0.177 174.716 174.900 -0.011 0.000 1.375 603 G CA -0.009 45.084 45.100 -0.013 0.000 0.962 603 G HN 0.776 nan 8.290 nan 0.000 0.541 604 T N -2.137 112.416 114.554 -0.001 0.000 2.788 604 T HA 0.314 4.664 4.350 -0.001 0.000 0.280 604 T C 0.659 175.377 174.700 0.031 0.000 0.984 604 T CA 0.510 62.608 62.100 -0.004 0.000 0.972 604 T CB 1.466 70.326 68.868 -0.013 0.000 1.039 604 T HN 0.530 nan 8.240 nan 0.000 0.530 605 D N -0.997 119.413 120.400 0.017 0.000 2.340 605 D HA -0.052 4.587 4.640 -0.001 0.000 0.217 605 D C 1.377 177.709 176.300 0.053 0.000 1.081 605 D CA 0.096 54.145 54.000 0.082 0.000 0.842 605 D CB -0.324 40.457 40.800 -0.031 0.000 0.934 605 D HN 0.922 nan 8.370 nan 0.000 0.511 606 E N 1.259 121.446 120.200 -0.021 0.000 2.160 606 E HA -0.248 4.102 4.350 -0.001 0.000 0.195 606 E C 1.082 177.594 176.600 -0.146 0.000 0.991 606 E CA 0.941 57.303 56.400 -0.064 0.000 0.810 606 E CB -0.717 28.948 29.700 -0.059 0.000 0.742 606 E HN 0.307 nan 8.360 nan 0.000 0.466 607 N N -0.617 117.899 118.700 -0.306 0.000 2.512 607 N HA -0.076 4.664 4.740 -0.001 0.000 0.183 607 N C -0.354 174.751 175.510 -0.676 0.000 1.073 607 N CA 0.459 53.168 53.050 -0.569 0.000 0.911 607 N CB 0.065 38.038 38.487 -0.855 0.000 0.964 607 N HN 0.260 nan 8.380 nan 0.000 0.447 608 Y N 0.717 121.000 120.300 -0.028 0.000 2.553 608 Y HA 0.324 4.874 4.550 -0.001 0.000 0.369 608 Y C -2.179 173.710 175.900 -0.018 0.000 0.964 608 Y CA -2.369 55.717 58.100 -0.022 0.000 1.156 608 Y CB 0.175 38.617 38.460 -0.030 0.000 1.218 608 Y HN -0.055 nan 8.280 nan 0.000 0.630 609 P HA -0.027 nan 4.420 nan 0.000 0.267 609 P C 0.330 177.673 177.300 0.071 0.000 1.200 609 P CA 0.163 63.292 63.100 0.047 0.000 0.772 609 P CB 1.516 33.227 31.700 0.018 0.000 0.855 617 F N 3.325 123.083 119.950 -0.321 0.000 2.418 617 F HA 0.764 5.290 4.527 -0.001 0.000 0.341 617 F C -1.756 173.436 175.800 -1.014 0.000 1.120 617 F CA -1.255 56.413 58.000 -0.553 0.000 1.232 617 F CB 1.040 39.710 39.000 -0.550 0.000 1.175 617 F HN 0.162 nan 8.300 nan 0.000 0.569 618 P HA 0.201 nan 4.420 nan 0.000 0.277 618 P C -2.788 173.967 177.300 -0.908 0.000 1.240 618 P CA -1.617 60.251 63.100 -2.054 0.000 0.798 618 P CB 0.340 30.996 31.700 -1.739 0.000 0.979 619 P HA 0.026 nan 4.420 nan 0.000 0.269 619 P C 1.158 178.355 177.300 -0.171 0.000 1.215 619 P CA -0.181 62.746 63.100 -0.288 0.000 0.780 619 P CB 0.615 32.203 31.700 -0.187 0.000 0.898 620 I N 2.037 122.561 120.570 -0.076 0.000 2.248 620 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 620 I C 1.794 177.918 176.117 0.011 0.000 1.107 620 I CA 1.883 63.177 61.300 -0.009 0.000 1.373 620 I CB -0.682 37.321 38.000 0.005 0.000 1.055 620 I HN 0.306 nan 8.210 nan 0.000 0.418 621 E N -0.485 119.712 120.200 -0.004 0.000 2.265 621 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 621 E C 1.758 178.383 176.600 0.043 0.000 0.996 621 E CA 1.013 57.423 56.400 0.017 0.000 0.832 621 E CB -0.229 29.477 29.700 0.009 0.000 0.756 621 E HN 0.414 nan 8.360 nan 0.000 0.491 622 M N -0.041 119.583 119.600 0.039 0.000 2.428 622 M HA 0.210 4.689 4.480 -0.001 0.000 0.239 622 M C -0.086 176.359 176.300 0.241 0.000 1.121 622 M CA 0.241 55.619 55.300 0.130 0.000 1.019 622 M CB 0.158 32.822 32.600 0.106 0.000 1.485 622 M HN -0.021 nan 8.290 nan 0.000 0.484 623 I N -0.033 120.650 120.570 0.188 0.000 2.336 623 I HA 0.140 4.309 4.170 -0.001 0.000 0.292 623 I C 0.727 176.946 176.117 0.170 0.000 0.991 623 I CA -0.582 60.876 61.300 0.263 0.000 1.227 623 I CB 1.667 39.823 38.000 0.260 0.000 1.366 623 I HN -0.070 nan 8.210 nan 0.000 0.466 624 S N 7.762 123.563 115.700 0.169 0.000 2.525 624 S HA 0.158 4.627 4.470 -0.001 0.000 0.285 624 S C -0.990 173.655 174.600 0.075 0.000 1.283 624 S CA -1.055 57.202 58.200 0.095 0.000 1.072 624 S CB 0.618 63.864 63.200 0.077 0.000 0.867 624 S HN 0.478 nan 8.310 nan 0.000 0.492 625 P HA 0.088 nan 4.420 nan 0.000 0.223 625 P C -0.086 177.229 177.300 0.024 0.000 1.151 625 P CA 0.581 63.702 63.100 0.035 0.000 0.787 625 P CB 0.054 31.770 31.700 0.026 0.000 0.788 626 I N 0.333 120.918 120.570 0.024 0.000 2.441 626 I HA 0.129 4.298 4.170 -0.001 0.000 0.295 626 I C 1.039 177.168 176.117 0.020 0.000 0.994 626 I CA -0.680 60.629 61.300 0.016 0.000 1.144 626 I CB 1.502 39.508 38.000 0.010 0.000 1.314 626 I HN -0.103 nan 8.210 nan 0.000 0.445 627 S N 3.598 119.307 115.700 0.014 0.000 2.846 627 S HA 0.163 4.632 4.470 -0.001 0.000 0.249 627 S C 1.193 175.801 174.600 0.013 0.000 1.028 627 S CA -0.444 57.767 58.200 0.018 0.000 1.043 627 S CB 0.177 63.383 63.200 0.010 0.000 0.990 627 S HN 0.638 nan 8.310 nan 0.000 0.564 628 K N 2.053 122.458 120.400 0.008 0.000 2.103 628 K HA 0.006 4.325 4.320 -0.001 0.000 0.207 628 K C -0.084 176.522 176.600 0.009 0.000 1.048 628 K CA 0.994 57.284 56.287 0.005 0.000 0.930 628 K CB -0.056 32.445 32.500 0.002 0.000 0.716 628 K HN 0.460 nan 8.250 nan 0.000 0.444 629 N N 1.199 119.907 118.700 0.013 0.000 2.408 629 N HA 0.114 4.853 4.740 -0.001 0.000 0.280 629 N C -1.352 174.177 175.510 0.032 0.000 1.002 629 N CA -0.377 52.684 53.050 0.018 0.000 0.907 629 N CB 1.550 40.043 38.487 0.010 0.000 1.161 629 N HN 0.304 nan 8.380 nan 0.000 0.488 630 N N -0.529 118.199 118.700 0.047 0.000 2.961 630 N HA 0.147 4.886 4.740 -0.001 0.000 0.245 630 N C -0.048 175.529 175.510 0.111 0.000 1.404 630 N CA -0.619 52.483 53.050 0.087 0.000 0.880 630 N CB 1.114 39.665 38.487 0.106 0.000 1.461 630 N HN 0.053 nan 8.380 nan 0.000 0.510 631 E N 0.146 120.458 120.200 0.187 0.000 2.152 631 E HA -0.029 4.320 4.350 -0.001 0.000 0.192 631 E C 1.670 178.425 176.600 0.258 0.000 0.983 631 E CA 1.250 57.791 56.400 0.236 0.000 0.818 631 E CB -0.398 29.480 29.700 0.296 0.000 0.758 631 E HN 0.684 nan 8.360 nan 0.000 0.467 632 A N 1.959 124.921 122.820 0.237 0.000 1.933 632 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 632 A C 2.299 179.804 177.584 -0.131 0.000 1.175 632 A CA 1.827 53.803 52.037 -0.102 0.000 0.628 632 A CB -0.708 18.087 19.000 -0.341 0.000 0.814 632 A HN 0.389 nan 8.150 nan 0.000 0.444 633 M N -1.910 117.663 119.600 -0.046 0.000 2.202 633 M HA -0.102 4.377 4.480 -0.001 0.000 0.262 633 M C 1.922 178.202 176.300 -0.034 0.000 1.063 633 M CA 2.327 57.598 55.300 -0.048 0.000 1.097 633 M CB -0.973 31.616 32.600 -0.018 0.000 1.382 633 M HN 0.269 nan 8.290 nan 0.000 0.413 634 T N 0.094 114.647 114.554 -0.002 0.000 2.953 634 T HA 0.032 4.382 4.350 -0.001 0.000 0.247 634 T C 1.858 176.563 174.700 0.009 0.000 1.029 634 T CA 0.922 63.029 62.100 0.010 0.000 1.144 634 T CB -0.006 68.881 68.868 0.032 0.000 0.870 634 T HN 0.572 nan 8.240 nan 0.000 0.446 635 Q N 0.081 119.902 119.800 0.036 0.000 2.297 635 Q HA 0.163 4.503 4.340 -0.001 0.000 0.204 635 Q C 0.968 176.923 176.000 -0.074 0.000 0.962 635 Q CA 0.758 56.597 55.803 0.060 0.000 0.879 635 Q CB 0.090 28.979 28.738 0.252 0.000 0.947 635 Q HN 0.460 nan 8.270 nan 0.000 0.462 636 L N 1.544 122.633 121.223 -0.224 0.000 3.218 636 L HA 0.196 4.535 4.340 -0.001 0.000 0.279 636 L C 0.019 176.771 176.870 -0.198 0.000 1.287 636 L CA -0.492 54.136 54.840 -0.353 0.000 1.024 636 L CB 0.302 41.920 42.059 -0.735 0.000 1.409 636 L HN 0.026 nan 8.230 nan 0.000 0.580 637 K N -0.596 119.746 120.400 -0.097 0.000 2.336 637 K HA 0.026 4.346 4.320 -0.001 0.000 0.262 637 K C 0.242 176.831 176.600 -0.019 0.000 0.992 637 K CA -0.579 55.677 56.287 -0.051 0.000 0.927 637 K CB 0.528 33.014 32.500 -0.024 0.000 0.956 637 K HN -0.086 nan 8.250 nan 0.000 0.495 638 N N 0.453 119.148 118.700 -0.009 0.000 2.294 638 N HA -0.056 4.683 4.740 -0.001 0.000 0.263 638 N C 0.974 176.500 175.510 0.026 0.000 1.281 638 N CA 1.872 54.929 53.050 0.013 0.000 0.846 638 N CB 0.102 38.593 38.487 0.008 0.000 1.061 638 N HN 0.878 nan 8.380 nan 0.000 0.478 639 G N 1.656 110.483 108.800 0.045 0.000 2.258 639 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.233 639 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.233 639 G C 0.188 175.128 174.900 0.067 0.000 1.006 639 G CA 0.364 45.490 45.100 0.044 0.000 0.620 639 G HN 0.716 nan 8.290 nan 0.000 0.511 640 T N 2.883 117.494 114.554 0.093 0.000 2.902 640 T HA 0.395 4.744 4.350 -0.001 0.000 0.301 640 T C 0.466 175.304 174.700 0.230 0.000 1.012 640 T CA 0.417 62.600 62.100 0.138 0.000 1.151 640 T CB 0.982 69.921 68.868 0.119 0.000 0.946 640 T HN 0.370 nan 8.240 nan 0.000 0.542 641 K N 3.220 123.720 120.400 0.167 0.000 2.258 641 K HA 0.489 4.808 4.320 -0.001 0.000 0.284 641 K C -0.302 176.465 176.600 0.279 0.000 1.051 641 K CA -0.353 56.016 56.287 0.136 0.000 0.923 641 K CB 0.536 33.053 32.500 0.028 0.000 1.046 641 K HN 0.617 nan 8.250 nan 0.000 0.474 642 F N -1.097 118.916 119.950 0.104 0.000 2.824 642 F HA 0.660 5.187 4.527 -0.001 0.000 0.330 642 F C -1.148 174.772 175.800 0.200 0.000 1.175 642 F CA -1.376 56.714 58.000 0.151 0.000 0.974 642 F CB 0.648 39.731 39.000 0.138 0.000 1.430 642 F HN 0.048 nan 8.300 nan 0.000 0.507 643 V N 2.126 122.262 119.914 0.369 0.000 2.495 643 V HA 0.543 4.662 4.120 -0.001 0.000 0.298 643 V C -0.918 175.369 176.094 0.322 0.000 1.031 643 V CA -0.711 61.758 62.300 0.282 0.000 0.871 643 V CB 1.661 33.691 31.823 0.345 0.000 0.988 643 V HN 0.828 nan 8.190 nan 0.000 0.432 644 L N 5.133 126.488 121.223 0.221 0.000 2.341 644 L HA 0.648 4.987 4.340 -0.001 0.000 0.278 644 L C -0.513 176.501 176.870 0.239 0.000 1.005 644 L CA -0.369 54.612 54.840 0.236 0.000 0.818 644 L CB 1.438 43.574 42.059 0.130 0.000 1.259 644 L HN 0.589 nan 8.230 nan 0.000 0.418 645 K N 6.281 126.801 120.400 0.199 0.000 2.323 645 K HA 0.617 4.936 4.320 -0.001 0.000 0.259 645 K C -1.469 175.215 176.600 0.141 0.000 0.947 645 K CA -0.539 55.831 56.287 0.137 0.000 0.819 645 K CB 2.300 34.831 32.500 0.053 0.000 1.109 645 K HN 0.506 nan 8.250 nan 0.000 0.429 646 L N 2.943 124.248 121.223 0.137 0.000 2.381 646 L HA 0.436 4.775 4.340 -0.001 0.000 0.268 646 L C -0.846 176.080 176.870 0.093 0.000 0.997 646 L CA -1.196 53.743 54.840 0.166 0.000 0.818 646 L CB 1.308 43.453 42.059 0.143 0.000 1.310 646 L HN 0.518 nan 8.230 nan 0.000 0.416 647 Y N 2.516 122.898 120.300 0.137 0.000 2.526 647 Y HA 0.055 4.605 4.550 -0.001 0.000 0.330 647 Y C 0.847 176.788 175.900 0.068 0.000 1.156 647 Y CA 0.193 58.337 58.100 0.074 0.000 1.419 647 Y CB 0.464 38.958 38.460 0.056 0.000 1.250 647 Y HN 0.433 nan 8.280 nan 0.000 0.540 656 S N -0.421 115.157 115.700 -0.202 0.000 2.615 656 S HA 0.590 5.059 4.470 -0.001 0.000 0.268 656 S C 0.576 175.257 174.600 0.136 0.000 1.146 656 S CA 0.160 58.343 58.200 -0.028 0.000 0.818 656 S CB 1.129 64.279 63.200 -0.083 0.000 1.111 656 S HN 1.346 nan 8.310 nan 0.000 0.465 657 R N 0.659 121.238 120.500 0.130 0.000 2.082 657 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 657 R C 1.648 178.063 176.300 0.192 0.000 1.136 657 R CA 2.399 58.616 56.100 0.196 0.000 0.935 657 R CB -0.711 29.641 30.300 0.087 0.000 0.842 657 R HN 0.818 nan 8.270 nan 0.000 0.430 658 E N 0.457 120.603 120.200 -0.090 0.000 2.130 658 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 658 E C 1.734 178.208 176.600 -0.209 0.000 0.998 658 E CA 1.223 57.378 56.400 -0.409 0.000 0.806 658 E CB -0.221 29.133 29.700 -0.578 0.000 0.738 658 E HN 0.220 nan 8.360 nan 0.000 0.459 659 L N -0.357 120.794 121.223 -0.121 0.000 2.083 659 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 659 L C 1.618 178.434 176.870 -0.091 0.000 1.083 659 L CA 1.766 56.519 54.840 -0.146 0.000 0.752 659 L CB -0.632 41.278 42.059 -0.249 0.000 0.899 659 L HN 0.191 nan 8.230 nan 0.000 0.433 660 Y N -1.437 118.841 120.300 -0.038 0.000 2.181 660 Y HA -0.245 4.304 4.550 -0.001 0.000 0.288 660 Y C 2.240 178.062 175.900 -0.130 0.000 1.146 660 Y CA 2.009 60.067 58.100 -0.070 0.000 1.164 660 Y CB -0.635 37.723 38.460 -0.171 0.000 0.982 660 Y HN 0.124 nan 8.280 nan 0.000 0.515 661 F N 0.075 120.041 119.950 0.027 0.000 2.146 661 F HA -0.157 4.369 4.527 -0.002 0.000 0.298 661 F C 2.271 178.161 175.800 0.151 0.000 1.096 661 F CA 1.466 59.448 58.000 -0.030 0.000 1.275 661 F CB -0.548 38.275 39.000 -0.295 0.000 1.008 661 F HN 0.033 nan 8.300 nan 0.000 0.480 662 E N -0.118 120.167 120.200 0.141 0.000 2.085 662 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 662 E C 1.836 178.483 176.600 0.078 0.000 0.994 662 E CA 1.423 57.844 56.400 0.034 0.000 0.801 662 E CB -0.198 29.448 29.700 -0.089 0.000 0.743 662 E HN 0.247 nan 8.360 nan 0.000 0.453 663 D N -0.083 120.368 120.400 0.085 0.000 2.117 663 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 663 D C 1.926 178.304 176.300 0.131 0.000 0.987 663 D CA 0.629 54.688 54.000 0.099 0.000 0.829 663 D CB 0.070 40.915 40.800 0.075 0.000 0.961 663 D HN -0.025 nan 8.370 nan 0.000 0.460 664 V N 0.664 120.687 119.914 0.182 0.000 2.307 664 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 664 V C 2.551 178.740 176.094 0.158 0.000 1.045 664 V CA 1.804 64.231 62.300 0.212 0.000 1.024 664 V CB -0.457 31.575 31.823 0.348 0.000 0.651 664 V HN 0.218 nan 8.190 nan 0.000 0.449 665 K N -0.098 120.388 120.400 0.143 0.000 2.063 665 K HA -0.269 4.050 4.320 -0.001 0.000 0.208 665 K C 2.257 178.868 176.600 0.019 0.000 1.048 665 K CA 2.340 58.525 56.287 -0.169 0.000 0.928 665 K CB -0.267 31.981 32.500 -0.420 0.000 0.713 665 K HN 0.427 nan 8.250 nan 0.000 0.442 666 M N 0.879 120.553 119.600 0.124 0.000 2.080 666 M HA -0.285 4.195 4.480 -0.001 0.000 0.260 666 M C 2.335 178.693 176.300 0.098 0.000 1.068 666 M CA 2.043 57.492 55.300 0.248 0.000 1.109 666 M CB -0.139 32.639 32.600 0.295 0.000 1.342 666 M HN 0.286 nan 8.290 nan 0.000 0.405 667 Q N -0.256 119.578 119.800 0.057 0.000 2.124 667 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 667 Q C 1.869 177.860 176.000 -0.015 0.000 0.977 667 Q CA 1.890 57.690 55.803 -0.006 0.000 0.850 667 Q CB 0.016 28.780 28.738 0.044 0.000 0.901 667 Q HN 0.511 nan 8.270 nan 0.000 0.429 668 M N -0.601 119.027 119.600 0.047 0.000 2.175 668 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 668 M C 2.128 178.492 176.300 0.107 0.000 1.063 668 M CA 0.882 56.229 55.300 0.079 0.000 1.119 668 M CB -0.688 32.019 32.600 0.179 0.000 1.377 668 M HN 0.147 nan 8.290 nan 0.000 0.415 669 V N -0.256 119.745 119.914 0.146 0.000 2.358 669 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 669 V C 2.537 178.743 176.094 0.187 0.000 1.047 669 V CA 1.590 64.011 62.300 0.201 0.000 1.035 669 V CB -0.779 31.229 31.823 0.309 0.000 0.658 669 V HN 0.489 nan 8.190 nan 0.000 0.452 670 C N -0.534 118.758 119.300 -0.014 0.000 2.435 670 C HA -0.109 4.350 4.460 -0.001 0.000 0.279 670 C C 2.881 177.749 174.990 -0.205 0.000 1.321 670 C CA 1.058 59.922 59.018 -0.258 0.000 1.752 670 C CB -1.170 26.000 27.740 -0.951 0.000 1.959 670 C HN 0.550 nan 8.230 nan 0.000 0.500 671 R N 1.193 121.642 120.500 -0.086 0.000 2.091 671 R HA -0.146 4.194 4.340 -0.001 0.000 0.238 671 R C 1.651 178.064 176.300 0.188 0.000 1.136 671 R CA 1.899 58.098 56.100 0.165 0.000 0.959 671 R CB -0.334 30.034 30.300 0.113 0.000 0.856 671 R HN 0.459 nan 8.270 nan 0.000 0.437 672 D N -0.722 119.752 120.400 0.123 0.000 2.144 672 D HA -0.184 4.455 4.640 -0.001 0.000 0.199 672 D C 1.530 177.884 176.300 0.090 0.000 0.984 672 D CA 1.103 55.137 54.000 0.057 0.000 0.834 672 D CB -0.309 40.471 40.800 -0.033 0.000 0.955 672 D HN 0.342 nan 8.370 nan 0.000 0.465 673 W N 1.435 122.863 121.300 0.213 0.000 2.363 673 W HA -0.026 4.634 4.660 0.001 0.000 0.296 673 W C 2.551 179.429 176.519 0.599 0.000 1.212 673 W CA 1.367 58.939 57.345 0.379 0.000 1.260 673 W CB -0.578 29.089 29.460 0.344 0.000 1.131 673 W HN 0.013 nan 8.180 nan 0.000 0.530 674 G N 0.338 109.576 108.800 0.729 0.000 2.440 674 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.218 674 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.218 674 G C 1.450 176.576 174.900 0.377 0.000 1.154 674 G CA 1.406 46.802 45.100 0.493 0.000 0.767 674 G HN 0.168 nan 8.290 nan 0.000 0.552 675 N N 0.521 119.386 118.700 0.275 0.000 2.120 675 N HA -0.080 4.659 4.740 -0.001 0.000 0.188 675 N C 2.002 177.617 175.510 0.176 0.000 1.024 675 N CA 1.186 54.338 53.050 0.170 0.000 0.852 675 N CB -0.312 38.234 38.487 0.097 0.000 1.003 675 N HN 0.431 nan 8.380 nan 0.000 0.424 676 K N 0.126 120.660 120.400 0.223 0.000 2.057 676 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 676 K C 2.021 178.819 176.600 0.329 0.000 1.049 676 K CA 0.815 57.247 56.287 0.242 0.000 0.931 676 K CB -0.248 32.357 32.500 0.175 0.000 0.714 676 K HN 0.037 nan 8.250 nan 0.000 0.440 677 F N 2.316 122.377 119.950 0.184 0.000 2.095 677 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 677 F C 1.744 177.440 175.800 -0.173 0.000 1.104 677 F CA 1.774 59.577 58.000 -0.329 0.000 1.232 677 F CB -0.341 38.659 39.000 0.000 0.000 0.987 677 F HN 0.142 nan 8.300 nan 0.000 0.475 678 N N 0.500 119.267 118.700 0.112 0.000 2.149 678 N HA -0.204 4.536 4.740 -0.001 0.000 0.188 678 N C 1.746 177.217 175.510 -0.065 0.000 1.019 678 N CA 1.483 54.535 53.050 0.004 0.000 0.857 678 N CB -0.635 37.901 38.487 0.080 0.000 0.997 678 N HN 0.514 nan 8.380 nan 0.000 0.426 679 Q N 0.204 119.992 119.800 -0.020 0.000 2.297 679 Q HA -0.032 4.308 4.340 -0.001 0.000 0.208 679 Q C 1.064 177.032 176.000 -0.053 0.000 0.981 679 Q CA 0.880 56.672 55.803 -0.018 0.000 0.876 679 Q CB 0.130 28.881 28.738 0.021 0.000 0.921 679 Q HN 0.174 nan 8.270 nan 0.000 0.446 680 K N 0.675 121.001 120.400 -0.123 0.000 2.525 680 K HA -0.006 4.313 4.320 -0.001 0.000 0.192 680 K C -0.155 176.342 176.600 -0.172 0.000 1.029 680 K CA 0.340 56.540 56.287 -0.145 0.000 1.029 680 K CB 0.180 32.543 32.500 -0.228 0.000 0.814 680 K HN 0.147 nan 8.250 nan 0.000 0.503 681 K N 1.307 121.606 120.400 -0.170 0.000 3.653 681 K HA -0.138 4.181 4.320 -0.001 0.000 0.275 681 K C -2.379 174.123 176.600 -0.164 0.000 0.962 681 K CA 0.068 56.277 56.287 -0.131 0.000 0.773 681 K CB -1.220 31.235 32.500 -0.074 0.000 1.463 681 K HN 0.252 nan 8.250 nan 0.000 0.450 682 P HA 0.089 nan 4.420 nan 0.000 0.274 682 P C -1.841 175.415 177.300 -0.074 0.000 1.256 682 P CA -1.271 61.692 63.100 -0.228 0.000 0.795 682 P CB 0.511 31.949 31.700 -0.437 0.000 1.038 683 P HA -0.065 nan 4.420 nan 0.000 0.215 683 P C -0.007 177.306 177.300 0.022 0.000 1.153 683 P CA 1.784 64.890 63.100 0.010 0.000 0.853 683 P CB 0.167 31.886 31.700 0.033 0.000 0.788 684 K N 0.091 120.526 120.400 0.059 0.000 2.413 684 K HA 0.286 4.605 4.320 -0.001 0.000 0.257 684 K C -0.225 176.435 176.600 0.100 0.000 0.946 684 K CA -0.653 55.667 56.287 0.055 0.000 0.823 684 K CB 1.992 34.522 32.500 0.050 0.000 1.109 684 K HN -0.088 nan 8.250 nan 0.000 0.427 685 K N 3.267 123.691 120.400 0.039 0.000 2.295 685 K HA 0.261 4.580 4.320 -0.001 0.000 0.270 685 K C 0.495 177.077 176.600 -0.030 0.000 1.011 685 K CA -0.121 56.196 56.287 0.050 0.000 0.953 685 K CB 0.535 33.036 32.500 0.001 0.000 0.956 685 K HN 0.564 nan 8.250 nan 0.000 0.477 686 I N -2.227 118.316 120.570 -0.045 0.000 3.217 686 I HA 0.564 4.734 4.170 -0.001 0.000 0.308 686 I C -0.658 175.261 176.117 -0.329 0.000 1.091 686 I CA -0.747 60.344 61.300 -0.348 0.000 1.013 686 I CB 2.046 39.727 38.000 -0.532 0.000 1.250 686 I HN 0.607 nan 8.210 nan 0.000 0.496 687 E N 1.216 121.084 120.200 -0.554 0.000 2.381 687 E HA 0.392 4.741 4.350 -0.001 0.000 0.286 687 E C -2.186 174.147 176.600 -0.445 0.000 0.960 687 E CA -0.577 55.630 56.400 -0.321 0.000 0.793 687 E CB 1.828 31.410 29.700 -0.197 0.000 1.225 687 E HN 0.551 nan 8.360 nan 0.000 0.420 688 F N 3.286 123.187 119.950 -0.083 0.000 2.420 688 F HA 0.393 4.919 4.527 -0.002 0.000 0.342 688 F C 0.497 176.287 175.800 -0.017 0.000 1.113 688 F CA -0.647 57.343 58.000 -0.015 0.000 1.059 688 F CB 0.985 40.006 39.000 0.036 0.000 1.128 688 F HN 0.296 nan 8.300 nan 0.000 0.475 689 L N 4.132 125.450 121.223 0.158 0.000 2.483 689 L HA 0.063 4.402 4.340 -0.001 0.000 0.276 689 L C 0.542 177.430 176.870 0.029 0.000 1.213 689 L CA -0.478 54.418 54.840 0.094 0.000 0.843 689 L CB 0.186 42.319 42.059 0.125 0.000 1.107 689 L HN 0.468 nan 8.230 nan 0.000 0.487 690 M N 1.896 121.435 119.600 -0.102 0.000 2.246 690 M HA 0.036 4.515 4.480 -0.001 0.000 0.327 690 M C 0.312 176.325 176.300 -0.480 0.000 1.090 690 M CA 0.700 55.739 55.300 -0.435 0.000 1.087 690 M CB 0.387 32.519 32.600 -0.780 0.000 1.587 690 M HN 0.816 nan 8.290 nan 0.000 0.444 691 S N 2.126 117.479 115.700 -0.578 0.000 2.618 691 S HA 0.836 5.305 4.470 -0.001 0.000 0.277 691 S C -1.597 172.772 174.600 -0.385 0.000 1.138 691 S CA -0.975 57.026 58.200 -0.331 0.000 0.844 691 S CB 2.365 65.584 63.200 0.032 0.000 1.127 691 S HN 0.740 nan 8.310 nan 0.000 0.474 692 W N 0.196 121.615 121.300 0.198 0.000 3.107 692 W HA 0.534 5.193 4.660 -0.002 0.000 0.331 692 W C -1.379 175.257 176.519 0.195 0.000 1.204 692 W CA -0.905 56.580 57.345 0.234 0.000 1.184 692 W CB 2.049 31.610 29.460 0.168 0.000 1.421 692 W HN 0.599 nan 8.180 nan 0.000 0.544 693 V N 2.611 122.766 119.914 0.402 0.000 2.465 693 V HA 0.353 4.473 4.120 -0.001 0.000 0.279 693 V C -0.047 176.192 176.094 0.241 0.000 1.045 693 V CA -0.594 61.769 62.300 0.106 0.000 0.938 693 V CB 1.203 32.689 31.823 -0.562 0.000 0.986 693 V HN 0.246 nan 8.190 nan 0.000 0.467 694 V N 4.531 124.531 119.914 0.143 0.000 2.448 694 V HA 0.364 4.483 4.120 -0.001 0.000 0.295 694 V C -0.095 176.030 176.094 0.051 0.000 1.025 694 V CA -0.763 61.615 62.300 0.130 0.000 0.859 694 V CB 1.864 33.752 31.823 0.107 0.000 0.988 694 V HN 0.938 nan 8.190 nan 0.000 0.431 695 E N 5.005 125.261 120.200 0.094 0.000 2.089 695 E HA 0.340 4.689 4.350 -0.001 0.000 0.284 695 E C -0.703 175.887 176.600 -0.018 0.000 1.023 695 E CA -0.337 56.083 56.400 0.034 0.000 0.819 695 E CB 1.181 30.953 29.700 0.119 0.000 1.076 695 E HN 0.529 nan 8.360 nan 0.000 0.396 696 L N 5.646 126.846 121.223 -0.038 0.000 2.384 696 L HA 0.119 4.458 4.340 -0.001 0.000 0.258 696 L C 1.465 178.306 176.870 -0.049 0.000 1.266 696 L CA -0.028 54.786 54.840 -0.044 0.000 1.162 696 L CB -0.535 41.498 42.059 -0.043 0.000 1.375 696 L HN 0.671 nan 8.230 nan 0.000 0.420 697 I N -3.266 117.262 120.570 -0.071 0.000 2.830 697 I HA -0.094 4.075 4.170 -0.001 0.000 0.263 697 I C 1.049 177.139 176.117 -0.046 0.000 1.230 697 I CA 0.849 62.107 61.300 -0.071 0.000 1.480 697 I CB -0.121 37.795 38.000 -0.140 0.000 1.095 697 I HN 0.351 nan 8.210 nan 0.000 0.455 698 D N 1.542 121.916 120.400 -0.042 0.000 2.317 698 D HA 0.042 4.681 4.640 -0.001 0.000 0.211 698 D C 0.856 177.147 176.300 -0.014 0.000 0.966 698 D CA 0.595 54.584 54.000 -0.020 0.000 0.876 698 D CB 0.068 40.859 40.800 -0.016 0.000 0.927 698 D HN 0.435 nan 8.370 nan 0.000 0.519 699 R N 0.374 120.861 120.500 -0.021 0.000 2.459 699 R HA 0.391 4.730 4.340 -0.001 0.000 0.281 699 R C 0.238 176.532 176.300 -0.011 0.000 1.050 699 R CA -0.382 55.707 56.100 -0.018 0.000 1.055 699 R CB 1.105 31.389 30.300 -0.026 0.000 1.045 699 R HN -0.136 nan 8.270 nan 0.000 0.495 700 S N 3.326 119.022 115.700 -0.007 0.000 2.560 700 S HA 0.098 4.567 4.470 -0.001 0.000 0.284 700 S C -1.525 173.073 174.600 -0.003 0.000 1.327 700 S CA -0.946 57.253 58.200 -0.002 0.000 1.055 700 S CB 0.349 63.549 63.200 0.000 0.000 0.868 700 S HN 0.455 nan 8.310 nan 0.000 0.506 708 I N 2.547 123.090 120.570 -0.045 0.000 2.379 708 I HA 0.254 4.424 4.170 -0.001 0.000 0.290 708 I C 0.344 176.385 176.117 -0.128 0.000 1.063 708 I CA -0.115 61.146 61.300 -0.065 0.000 1.351 708 I CB -0.067 37.908 38.000 -0.042 0.000 1.410 708 I HN 0.311 nan 8.210 nan 0.000 0.505 709 L N 6.821 127.890 121.223 -0.257 0.000 2.334 709 L HA 0.695 5.034 4.340 -0.001 0.000 0.272 709 L C 0.144 176.784 176.870 -0.383 0.000 1.020 709 L CA -0.514 54.026 54.840 -0.500 0.000 0.812 709 L CB 1.920 43.300 42.059 -1.132 0.000 1.264 709 L HN 0.767 nan 8.230 nan 0.000 0.439 710 C N -0.935 118.229 119.300 -0.226 0.000 3.340 710 C HA 0.906 5.366 4.460 -0.001 0.000 0.333 710 C C -0.222 174.877 174.990 0.180 0.000 1.464 710 C CA -0.779 58.289 59.018 0.084 0.000 1.337 710 C CB 1.443 29.236 27.740 0.088 0.000 1.740 710 C HN 0.859 nan 8.230 nan 0.000 0.450 711 S N 0.376 116.241 115.700 0.276 0.000 2.566 711 S HA 0.883 5.353 4.470 -0.001 0.000 0.298 711 S C -0.737 174.045 174.600 0.303 0.000 1.083 711 S CA -0.524 57.842 58.200 0.277 0.000 0.978 711 S CB 1.348 64.710 63.200 0.270 0.000 1.073 711 S HN 1.656 nan 8.310 nan 0.000 0.491 712 I N -1.477 119.326 120.570 0.388 0.000 2.934 712 I HA 0.894 5.064 4.170 -0.001 0.000 0.306 712 I C -1.000 175.459 176.117 0.571 0.000 1.110 712 I CA -1.025 60.570 61.300 0.492 0.000 1.019 712 I CB 2.288 40.605 38.000 0.528 0.000 1.227 712 I HN 0.992 nan 8.210 nan 0.000 0.434 713 E N 2.408 122.958 120.200 0.583 0.000 2.423 713 E HA 0.566 4.915 4.350 -0.001 0.000 0.280 713 E C -3.149 173.769 176.600 0.530 0.000 1.030 713 E CA -2.119 54.600 56.400 0.533 0.000 0.812 713 E CB 1.578 31.476 29.700 0.330 0.000 1.313 713 E HN 0.269 nan 8.360 nan 0.000 0.456 714 P HA 0.002 nan 4.420 nan 0.000 0.270 714 P C -0.698 176.798 177.300 0.327 0.000 1.227 714 P CA -0.446 62.878 63.100 0.373 0.000 0.788 714 P CB 0.320 32.188 31.700 0.281 0.000 0.926 715 L N 2.514 123.907 121.223 0.283 0.000 2.290 715 L HA 0.251 4.590 4.340 -0.001 0.000 0.284 715 L C -0.835 176.150 176.870 0.192 0.000 1.078 715 L CA 0.077 55.058 54.840 0.234 0.000 0.815 715 L CB -0.298 41.869 42.059 0.181 0.000 1.162 715 L HN 0.167 nan 8.230 nan 0.000 0.435 716 L N 6.228 127.581 121.223 0.217 0.000 2.281 716 L HA 0.386 4.725 4.340 -0.001 0.000 0.285 716 L C -0.543 176.423 176.870 0.160 0.000 1.074 716 L CA -0.636 54.317 54.840 0.190 0.000 0.817 716 L CB 1.326 43.546 42.059 0.269 0.000 1.168 716 L HN 0.381 nan 8.230 nan 0.000 0.434 717 V N 3.336 123.312 119.914 0.103 0.000 2.370 717 V HA 0.885 5.004 4.120 -0.001 0.000 0.279 717 V C 0.561 176.698 176.094 0.071 0.000 1.029 717 V CA -0.016 62.329 62.300 0.075 0.000 0.870 717 V CB 0.759 32.606 31.823 0.040 0.000 0.984 717 V HN 1.046 nan 8.190 nan 0.000 0.451 718 G N 4.065 112.915 108.800 0.084 0.000 2.334 718 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.315 718 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.315 718 G C -0.876 174.091 174.900 0.112 0.000 1.284 718 G CA -0.827 44.317 45.100 0.074 0.000 0.985 718 G HN 0.643 nan 8.290 nan 0.000 0.504 719 E N -0.176 120.078 120.200 0.091 0.000 2.217 719 E HA 0.390 4.739 4.350 -0.001 0.000 0.279 719 E C -0.718 175.969 176.600 0.146 0.000 1.068 719 E CA -0.466 56.005 56.400 0.117 0.000 0.882 719 E CB 0.406 30.151 29.700 0.076 0.000 1.039 719 E HN 0.379 nan 8.360 nan 0.000 0.418 720 F N 4.520 124.504 119.950 0.056 0.000 2.420 720 F HA 0.256 4.782 4.527 -0.001 0.000 0.352 720 F C -0.257 175.572 175.800 0.048 0.000 1.108 720 F CA -0.079 57.957 58.000 0.061 0.000 1.162 720 F CB 0.464 39.509 39.000 0.074 0.000 1.118 720 F HN 0.223 nan 8.300 nan 0.000 0.510 721 K N 5.735 126.075 120.400 -0.099 0.000 2.482 721 K HA 0.236 4.555 4.320 -0.001 0.000 0.251 721 K C -1.224 175.326 176.600 -0.084 0.000 0.936 721 K CA -1.090 55.197 56.287 -0.000 0.000 0.791 721 K CB 2.272 34.764 32.500 -0.013 0.000 1.213 721 K HN 0.485 nan 8.250 nan 0.000 0.428 722 K N 2.550 122.981 120.400 0.052 0.000 2.258 722 K HA 0.192 4.511 4.320 -0.001 0.000 0.284 722 K C 0.057 176.655 176.600 -0.003 0.000 1.051 722 K CA -0.192 56.114 56.287 0.031 0.000 0.923 722 K CB 0.572 33.135 32.500 0.105 0.000 1.046 722 K HN 0.550 nan 8.250 nan 0.000 0.474 723 N N 2.300 120.971 118.700 -0.048 0.000 2.439 723 N HA -0.036 4.703 4.740 -0.001 0.000 0.176 723 N C -0.441 175.072 175.510 0.004 0.000 1.029 723 N CA 0.456 53.486 53.050 -0.033 0.000 0.886 723 N CB 0.083 38.525 38.487 -0.074 0.000 1.057 723 N HN 0.656 nan 8.380 nan 0.000 0.437 724 N N -0.423 118.281 118.700 0.008 0.000 2.525 724 N HA 0.244 4.983 4.740 -0.001 0.000 0.270 724 N C -0.799 174.744 175.510 0.054 0.000 1.321 724 N CA -0.734 52.348 53.050 0.054 0.000 0.797 724 N CB 1.302 39.862 38.487 0.122 0.000 1.529 724 N HN -0.088 nan 8.380 nan 0.000 0.491 725 S N -0.709 115.040 115.700 0.081 0.000 2.745 725 S HA 0.358 4.827 4.470 -0.001 0.000 0.292 725 S C 0.431 175.104 174.600 0.121 0.000 1.127 725 S CA -0.676 57.580 58.200 0.093 0.000 1.007 725 S CB 0.608 63.872 63.200 0.107 0.000 1.165 725 S HN 0.773 nan 8.310 nan 0.000 0.544 726 N N -0.568 118.221 118.700 0.148 0.000 2.313 726 N HA -0.002 4.737 4.740 -0.001 0.000 0.207 726 N C -0.577 175.200 175.510 0.445 0.000 1.141 726 N CA 0.011 53.202 53.050 0.236 0.000 0.830 726 N CB -0.383 38.192 38.487 0.145 0.000 1.008 726 N HN 0.726 nan 8.380 nan 0.000 0.481 727 Y N -0.583 119.797 120.300 0.134 0.000 2.810 727 Y HA 0.399 4.949 4.550 -0.001 0.000 0.255 727 Y C 1.045 176.973 175.900 0.047 0.000 0.979 727 Y CA -0.129 58.015 58.100 0.073 0.000 1.106 727 Y CB 0.403 38.884 38.460 0.034 0.000 1.209 727 Y HN 0.196 nan 8.280 nan 0.000 0.646 728 G N 0.338 109.123 108.800 -0.024 0.000 2.213 728 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.236 728 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.236 728 G C 0.462 175.329 174.900 -0.056 0.000 0.991 728 G CA -0.113 44.921 45.100 -0.111 0.000 0.629 728 G HN 0.986 nan 8.290 nan 0.000 0.517 729 A N 0.088 122.914 122.820 0.009 0.000 2.477 729 A HA 0.610 4.929 4.320 -0.001 0.000 0.246 729 A C 0.326 177.919 177.584 0.015 0.000 1.078 729 A CA 0.645 52.689 52.037 0.011 0.000 0.770 729 A CB 0.890 19.913 19.000 0.038 0.000 1.011 729 A HN 1.168 nan 8.150 nan 0.000 0.494 730 V N 4.545 124.455 119.914 -0.007 0.000 2.326 730 V HA 0.218 4.337 4.120 -0.001 0.000 0.281 730 V C 0.573 176.669 176.094 0.003 0.000 1.015 730 V CA -0.031 62.269 62.300 -0.000 0.000 0.823 730 V CB 0.938 32.742 31.823 -0.032 0.000 1.009 730 V HN 0.878 nan 8.190 nan 0.000 0.436 731 L N 3.566 124.798 121.223 0.015 0.000 2.590 731 L HA 0.239 4.578 4.340 -0.001 0.000 0.227 731 L C 1.106 177.984 176.870 0.014 0.000 1.099 731 L CA 0.451 55.301 54.840 0.016 0.000 0.872 731 L CB 0.499 42.573 42.059 0.026 0.000 1.088 731 L HN 0.821 nan 8.230 nan 0.000 0.479 732 T N -5.791 108.770 114.554 0.013 0.000 2.831 732 T HA 0.322 4.672 4.350 -0.001 0.000 0.287 732 T C 0.361 175.068 174.700 0.012 0.000 1.070 732 T CA -0.714 61.394 62.100 0.013 0.000 1.010 732 T CB 1.606 70.482 68.868 0.014 0.000 1.264 732 T HN -0.212 nan 8.240 nan 0.000 0.532 733 N N -0.343 118.365 118.700 0.013 0.000 2.280 733 N HA 0.144 4.883 4.740 -0.001 0.000 0.192 733 N C 0.228 175.751 175.510 0.023 0.000 1.109 733 N CA -0.101 52.955 53.050 0.011 0.000 0.855 733 N CB 0.074 38.566 38.487 0.007 0.000 0.974 733 N HN 0.449 nan 8.380 nan 0.000 0.482 734 R N 0.443 120.962 120.500 0.031 0.000 2.623 734 R HA 0.107 4.447 4.340 -0.001 0.000 0.271 734 R C 0.921 177.262 176.300 0.068 0.000 1.043 734 R CA 0.136 56.264 56.100 0.046 0.000 1.083 734 R CB 0.606 30.933 30.300 0.047 0.000 0.974 734 R HN 0.010 nan 8.270 nan 0.000 0.436 735 S N 1.165 116.915 115.700 0.083 0.000 2.356 735 S HA -0.094 4.376 4.470 -0.001 0.000 0.219 735 S C 1.797 176.498 174.600 0.168 0.000 1.036 735 S CA 1.170 59.440 58.200 0.117 0.000 0.965 735 S CB 0.046 63.313 63.200 0.111 0.000 0.864 735 S HN 0.654 nan 8.310 nan 0.000 0.471 736 T N 3.245 117.898 114.554 0.164 0.000 2.624 736 T HA -0.105 4.244 4.350 -0.001 0.000 0.268 736 T C -0.760 174.040 174.700 0.166 0.000 1.041 736 T CA 1.788 64.011 62.100 0.205 0.000 1.159 736 T CB -1.506 67.468 68.868 0.177 0.000 0.863 736 T HN 0.315 nan 8.240 nan 0.000 0.434 737 P HA -0.061 nan 4.420 nan 0.000 0.216 737 P C 1.726 179.112 177.300 0.143 0.000 1.150 737 P CA 1.038 64.161 63.100 0.039 0.000 0.837 737 P CB -0.066 31.606 31.700 -0.047 0.000 0.786 738 Q N -0.897 119.031 119.800 0.215 0.000 2.187 738 Q HA 0.040 4.379 4.340 -0.001 0.000 0.199 738 Q C 2.192 178.456 176.000 0.439 0.000 0.957 738 Q CA 1.473 57.491 55.803 0.358 0.000 0.857 738 Q CB -1.183 27.773 28.738 0.365 0.000 0.929 738 Q HN 0.190 nan 8.270 nan 0.000 0.453 739 A N 0.523 123.584 122.820 0.402 0.000 1.898 739 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 739 A C 1.962 179.796 177.584 0.416 0.000 1.181 739 A CA 0.983 53.297 52.037 0.461 0.000 0.620 739 A CB -0.819 18.447 19.000 0.444 0.000 0.819 739 A HN 0.340 nan 8.150 nan 0.000 0.442 740 F N 1.280 121.259 119.950 0.049 0.000 2.069 740 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 740 F C 2.542 178.332 175.800 -0.017 0.000 1.113 740 F CA 2.097 59.953 58.000 -0.240 0.000 1.214 740 F CB -0.288 38.331 39.000 -0.635 0.000 0.978 740 F HN 0.200 nan 8.300 nan 0.000 0.474 741 S N -0.677 114.924 115.700 -0.164 0.000 2.370 741 S HA -0.299 4.171 4.470 -0.001 0.000 0.226 741 S C 1.868 176.180 174.600 -0.479 0.000 1.033 741 S CA 1.530 59.435 58.200 -0.491 0.000 1.011 741 S CB -0.753 62.137 63.200 -0.518 0.000 0.852 741 S HN 0.603 nan 8.310 nan 0.000 0.457 742 H N 0.775 119.708 119.070 -0.228 0.000 2.321 742 H HA -0.055 4.501 4.556 -0.001 0.000 0.300 742 H C 1.824 177.150 175.328 -0.003 0.000 1.087 742 H CA 1.636 57.629 56.048 -0.092 0.000 1.319 742 H CB -0.825 28.916 29.762 -0.034 0.000 1.379 742 H HN 0.401 nan 8.280 nan 0.000 0.501 743 F N 1.195 121.083 119.950 -0.104 0.000 2.091 743 F HA -0.284 4.242 4.527 -0.002 0.000 0.299 743 F C 2.709 178.366 175.800 -0.237 0.000 1.103 743 F CA 2.802 60.748 58.000 -0.089 0.000 1.228 743 F CB -0.820 38.308 39.000 0.213 0.000 0.984 743 F HN 0.379 nan 8.300 nan 0.000 0.477 744 T N -2.221 112.058 114.554 -0.459 0.000 2.821 744 T HA -0.291 4.058 4.350 -0.001 0.000 0.267 744 T C 1.968 176.217 174.700 -0.751 0.000 1.046 744 T CA 1.614 63.090 62.100 -1.040 0.000 1.139 744 T CB -1.425 66.622 68.868 -1.368 0.000 0.871 744 T HN 0.583 nan 8.240 nan 0.000 0.454 745 Y N 1.551 121.507 120.300 -0.573 0.000 2.145 745 Y HA -0.070 4.480 4.550 -0.001 0.000 0.286 745 Y C 2.796 178.545 175.900 -0.251 0.000 1.145 745 Y CA 1.819 59.700 58.100 -0.365 0.000 1.148 745 Y CB -0.022 38.303 38.460 -0.225 0.000 0.981 745 Y HN 0.315 nan 8.280 nan 0.000 0.507 746 E N 0.082 120.107 120.200 -0.291 0.000 2.028 746 E HA -0.183 4.166 4.350 -0.001 0.000 0.190 746 E C 2.102 178.510 176.600 -0.320 0.000 0.984 746 E CA 1.137 57.340 56.400 -0.329 0.000 0.800 746 E CB -0.252 29.283 29.700 -0.275 0.000 0.758 746 E HN 0.507 nan 8.360 nan 0.000 0.448 747 L N 1.008 122.007 121.223 -0.372 0.000 2.362 747 L HA -0.079 4.261 4.340 -0.001 0.000 0.219 747 L C 2.280 179.157 176.870 0.011 0.000 1.134 747 L CA 1.029 55.721 54.840 -0.245 0.000 0.807 747 L CB -0.174 41.616 42.059 -0.447 0.000 0.927 747 L HN 0.214 nan 8.230 nan 0.000 0.447 748 S N -1.687 113.994 115.700 -0.031 0.000 2.631 748 S HA -0.021 4.448 4.470 -0.001 0.000 0.217 748 S C 0.869 175.428 174.600 -0.068 0.000 0.958 748 S CA -0.283 57.962 58.200 0.076 0.000 0.920 748 S CB -0.252 62.921 63.200 -0.046 0.000 0.776 748 S HN 0.485 nan 8.310 nan 0.000 0.517 749 N N 2.420 121.026 118.700 -0.157 0.000 2.721 749 N HA -0.169 4.570 4.740 -0.001 0.000 0.249 749 N C -0.408 174.950 175.510 -0.253 0.000 1.072 749 N CA 1.257 54.197 53.050 -0.184 0.000 0.710 749 N CB -1.309 37.121 38.487 -0.094 0.000 0.993 749 N HN 0.772 nan 8.380 nan 0.000 0.547 750 K N -2.185 117.947 120.400 -0.446 0.000 3.281 750 K HA -0.246 4.073 4.320 -0.001 0.000 0.295 750 K C 0.718 177.236 176.600 -0.136 0.000 1.233 750 K CA 1.138 57.099 56.287 -0.543 0.000 0.866 750 K CB -0.810 31.353 32.500 -0.561 0.000 1.265 750 K HN 0.280 nan 8.250 nan 0.000 0.482 751 Q N -0.620 119.122 119.800 -0.097 0.000 2.398 751 Q HA 0.138 4.477 4.340 -0.001 0.000 0.204 751 Q C 0.956 176.948 176.000 -0.014 0.000 0.932 751 Q CA 1.279 57.075 55.803 -0.013 0.000 0.916 751 Q CB 0.171 28.920 28.738 0.019 0.000 1.024 751 Q HN 0.718 nan 8.270 nan 0.000 0.504 752 M N -1.918 117.633 119.600 -0.081 0.000 2.643 752 M HA 0.563 5.043 4.480 -0.001 0.000 0.276 752 M C -1.574 174.568 176.300 -0.264 0.000 1.200 752 M CA -0.783 54.411 55.300 -0.177 0.000 0.863 752 M CB 2.366 34.802 32.600 -0.274 0.000 1.711 752 M HN -0.104 nan 8.290 nan 0.000 0.492 753 I N 1.633 122.009 120.570 -0.324 0.000 2.686 753 I HA 0.707 4.877 4.170 -0.001 0.000 0.295 753 I C -1.651 174.134 176.117 -0.554 0.000 1.114 753 I CA -1.095 59.930 61.300 -0.457 0.000 1.038 753 I CB 2.409 40.159 38.000 -0.418 0.000 1.238 753 I HN 0.667 nan 8.210 nan 0.000 0.420 754 V N 7.761 127.298 119.914 -0.628 0.000 2.350 754 V HA 0.464 4.583 4.120 -0.001 0.000 0.276 754 V C 0.207 176.087 176.094 -0.358 0.000 1.028 754 V CA -0.266 61.760 62.300 -0.456 0.000 0.860 754 V CB 1.012 32.646 31.823 -0.315 0.000 0.990 754 V HN 0.584 nan 8.190 nan 0.000 0.453 755 V N 0.974 120.702 119.914 -0.309 0.000 3.271 755 V HA 0.726 4.845 4.120 -0.001 0.000 0.305 755 V C 0.125 176.156 176.094 -0.104 0.000 1.303 755 V CA -0.935 61.247 62.300 -0.197 0.000 1.038 755 V CB 1.280 32.994 31.823 -0.182 0.000 1.197 755 V HN 0.598 nan 8.190 nan 0.000 0.478 756 D N -0.057 120.316 120.400 -0.046 0.000 2.689 756 D HA -0.159 4.480 4.640 -0.001 0.000 0.237 756 D C -0.457 175.827 176.300 -0.028 0.000 1.148 756 D CA 0.940 54.933 54.000 -0.011 0.000 0.656 756 D CB -1.159 39.641 40.800 0.000 0.000 1.050 756 D HN 0.590 nan 8.370 nan 0.000 0.426 757 I N 1.370 121.880 120.570 -0.100 0.000 2.363 757 I HA 0.117 4.286 4.170 -0.001 0.000 0.292 757 I C 0.842 176.741 176.117 -0.363 0.000 1.075 757 I CA 0.494 61.604 61.300 -0.316 0.000 1.333 757 I CB 0.464 38.184 38.000 -0.467 0.000 1.415 757 I HN 0.048 nan 8.210 nan 0.000 0.502 758 Q N 4.981 124.590 119.800 -0.317 0.000 2.418 758 Q HA 0.903 5.243 4.340 -0.001 0.000 0.282 758 Q C -0.483 175.304 176.000 -0.354 0.000 1.044 758 Q CA -1.114 54.528 55.803 -0.269 0.000 0.813 758 Q CB 2.868 31.571 28.738 -0.059 0.000 1.428 758 Q HN 0.665 nan 8.270 nan 0.000 0.402 759 G N 0.013 108.335 108.800 -0.796 0.000 2.373 759 G HA2 0.242 4.202 3.960 -0.001 0.000 0.250 759 G HA3 0.242 4.202 3.960 -0.001 0.000 0.250 759 G C -1.746 172.806 174.900 -0.580 0.000 1.304 759 G CA -0.234 44.352 45.100 -0.856 0.000 0.948 759 G HN 0.625 nan 8.290 nan 0.000 0.474 760 V N 2.193 121.947 119.914 -0.267 0.000 2.357 760 V HA 0.559 4.679 4.120 -0.001 0.000 0.284 760 V C 0.533 176.542 176.094 -0.141 0.000 1.018 760 V CA 0.424 62.644 62.300 -0.134 0.000 0.841 760 V CB 0.568 32.376 31.823 -0.025 0.000 0.991 760 V HN 0.962 nan 8.190 nan 0.000 0.437 761 D N 3.358 123.696 120.400 -0.103 0.000 3.845 761 D HA -0.228 4.411 4.640 -0.001 0.000 0.144 761 D C 0.408 176.594 176.300 -0.189 0.000 0.889 761 D CA 1.815 55.752 54.000 -0.106 0.000 1.096 761 D CB -0.326 40.411 40.800 -0.104 0.000 0.515 761 D HN 0.704 nan 8.370 nan 0.000 0.525 762 D N 0.579 120.764 120.400 -0.358 0.000 2.755 762 D HA 0.282 4.921 4.640 -0.001 0.000 0.257 762 D C -0.250 175.401 176.300 -1.083 0.000 1.291 762 D CA -0.198 53.301 54.000 -0.834 0.000 0.836 762 D CB 0.017 40.506 40.800 -0.519 0.000 1.059 762 D HN -0.008 nan 8.370 nan 0.000 0.486 763 L N 1.762 122.535 121.223 -0.750 0.000 2.277 763 L HA 0.275 4.614 4.340 -0.001 0.000 0.284 763 L C -1.239 175.336 176.870 -0.492 0.000 1.028 763 L CA -0.573 53.930 54.840 -0.561 0.000 0.835 763 L CB 0.158 42.063 42.059 -0.257 0.000 1.215 763 L HN -0.140 nan 8.230 nan 0.000 0.425 764 Y N 2.448 122.482 120.300 -0.444 0.000 2.534 764 Y HA 0.840 5.389 4.550 -0.001 0.000 0.329 764 Y C 0.807 176.645 175.900 -0.104 0.000 1.154 764 Y CA -1.060 56.782 58.100 -0.430 0.000 1.192 764 Y CB 1.852 39.796 38.460 -0.860 0.000 1.275 764 Y HN 0.536 nan 8.280 nan 0.000 0.491 768 Q N 0.220 119.957 119.800 -0.104 0.000 2.372 768 Q HA 0.725 5.065 4.340 -0.001 0.000 0.273 768 Q C -1.576 174.212 176.000 -0.353 0.000 1.078 768 Q CA -0.439 55.255 55.803 -0.182 0.000 0.806 768 Q CB 1.500 30.134 28.738 -0.175 0.000 1.332 768 Q HN 0.480 nan 8.270 nan 0.000 0.435 769 I N 3.885 124.216 120.570 -0.398 0.000 2.404 769 I HA 0.377 4.546 4.170 -0.001 0.000 0.293 769 I C -0.440 175.382 176.117 -0.492 0.000 0.992 769 I CA -0.956 60.007 61.300 -0.563 0.000 1.149 769 I CB 1.211 38.681 38.000 -0.882 0.000 1.315 769 I HN 0.604 nan 8.210 nan 0.000 0.446 770 H N 3.576 122.498 119.070 -0.246 0.000 2.463 770 H HA 0.477 5.032 4.556 -0.001 0.000 0.332 770 H C -0.227 175.013 175.328 -0.147 0.000 1.127 770 H CA -0.559 55.404 56.048 -0.142 0.000 1.238 770 H CB 1.878 31.580 29.762 -0.100 0.000 1.478 770 H HN 0.551 nan 8.280 nan 0.000 0.499 771 T N -0.592 114.012 114.554 0.084 0.000 2.893 771 T HA 0.254 4.603 4.350 -0.001 0.000 0.291 771 T C -2.199 172.553 174.700 0.087 0.000 1.028 771 T CA -2.237 59.907 62.100 0.073 0.000 0.995 771 T CB 2.515 71.460 68.868 0.128 0.000 1.051 771 T HN 0.095 nan 8.240 nan 0.000 0.470 772 P HA -0.086 nan 4.420 nan 0.000 0.215 772 P C 1.138 178.471 177.300 0.055 0.000 1.153 772 P CA 1.028 64.165 63.100 0.061 0.000 0.853 772 P CB -0.032 31.703 31.700 0.058 0.000 0.788 773 D N -0.968 119.471 120.400 0.065 0.000 2.242 773 D HA -0.209 4.430 4.640 -0.001 0.000 0.190 773 D C 1.691 178.029 176.300 0.063 0.000 1.012 773 D CA 2.467 56.506 54.000 0.066 0.000 0.875 773 D CB -1.011 39.844 40.800 0.091 0.000 0.922 773 D HN 0.227 nan 8.370 nan 0.000 0.448 774 G N -0.734 108.115 108.800 0.082 0.000 2.189 774 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.267 774 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.267 774 G C 0.285 175.239 174.900 0.090 0.000 0.975 774 G CA 0.819 45.968 45.100 0.082 0.000 0.644 774 G HN 0.468 nan 8.290 nan 0.000 0.537 775 K N 0.332 120.791 120.400 0.097 0.000 2.110 775 K HA 0.577 4.897 4.320 -0.001 0.000 0.263 775 K C 1.029 177.676 176.600 0.079 0.000 0.975 775 K CA 0.136 56.462 56.287 0.066 0.000 0.895 775 K CB 1.393 33.917 32.500 0.039 0.000 1.060 775 K HN 1.284 nan 8.250 nan 0.000 0.448 776 G N 1.368 110.162 108.800 -0.009 0.000 2.752 776 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.234 776 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.234 776 G C -0.209 174.694 174.900 0.005 0.000 1.367 776 G CA -0.246 44.776 45.100 -0.131 0.000 0.879 776 G HN 0.661 nan 8.290 nan 0.000 0.563 777 F N -0.760 119.179 119.950 -0.018 0.000 3.091 777 F HA 0.051 4.577 4.527 -0.002 0.000 0.288 777 F C 2.061 177.846 175.800 -0.025 0.000 0.907 777 F CA 2.284 60.271 58.000 -0.021 0.000 1.028 777 F CB -1.526 37.461 39.000 -0.021 0.000 1.022 777 F HN 2.545 nan 8.300 nan 0.000 0.665 778 G N -0.673 108.162 108.800 0.058 0.000 2.750 778 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.228 778 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.228 778 G C 0.642 175.559 174.900 0.030 0.000 1.367 778 G CA -0.380 44.733 45.100 0.022 0.000 0.871 778 G HN 0.466 nan 8.290 nan 0.000 0.560 779 L N 0.933 122.161 121.223 0.008 0.000 2.313 779 L HA 0.149 4.488 4.340 -0.001 0.000 0.214 779 L C 2.953 179.844 176.870 0.036 0.000 1.119 779 L CA 1.332 56.176 54.840 0.008 0.000 0.809 779 L CB -0.565 41.484 42.059 -0.017 0.000 0.933 779 L HN 0.798 nan 8.230 nan 0.000 0.449 780 G N -0.348 108.483 108.800 0.053 0.000 2.776 780 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.209 780 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.209 780 G C 0.642 175.623 174.900 0.135 0.000 1.145 780 G CA -0.155 44.989 45.100 0.073 0.000 0.791 780 G HN 0.234 nan 8.290 nan 0.000 0.530 781 N N 0.968 119.754 118.700 0.143 0.000 2.399 781 N HA 0.145 4.884 4.740 -0.001 0.000 0.259 781 N C 0.779 176.426 175.510 0.228 0.000 1.160 781 N CA -0.128 53.065 53.050 0.238 0.000 0.946 781 N CB 0.504 39.111 38.487 0.201 0.000 1.156 781 N HN 0.072 nan 8.380 nan 0.000 0.489 782 L N 2.819 124.224 121.223 0.303 0.000 2.741 782 L HA 0.302 4.642 4.340 -0.001 0.000 0.237 782 L C 1.504 178.302 176.870 -0.120 0.000 1.178 782 L CA -0.158 54.669 54.840 -0.023 0.000 0.973 782 L CB -0.799 41.195 42.059 -0.108 0.000 1.255 782 L HN 0.764 nan 8.230 nan 0.000 0.498 783 G N 1.284 110.071 108.800 -0.020 0.000 2.574 783 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.282 783 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.282 783 G C 0.755 175.618 174.900 -0.063 0.000 1.257 783 G CA 0.438 45.535 45.100 -0.006 0.000 0.956 783 G HN 0.342 nan 8.290 nan 0.000 0.560 784 K N 0.471 120.857 120.400 -0.022 0.000 2.152 784 K HA 0.039 4.358 4.320 -0.001 0.000 0.206 784 K C 3.027 179.594 176.600 -0.055 0.000 1.048 784 K CA 1.763 58.038 56.287 -0.019 0.000 0.933 784 K CB -0.347 32.157 32.500 0.007 0.000 0.721 784 K HN 0.698 nan 8.250 nan 0.000 0.447 785 A N 1.612 124.403 122.820 -0.048 0.000 1.877 785 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 785 A C 2.507 180.054 177.584 -0.062 0.000 1.186 785 A CA 1.952 53.985 52.037 -0.006 0.000 0.620 785 A CB -1.285 17.756 19.000 0.068 0.000 0.822 785 A HN 0.422 nan 8.150 nan 0.000 0.443 786 G N -0.064 108.582 108.800 -0.257 0.000 2.418 786 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.217 786 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.217 786 G C 1.536 176.220 174.900 -0.360 0.000 1.158 786 G CA 1.123 45.858 45.100 -0.608 0.000 0.771 786 G HN 0.472 nan 8.290 nan 0.000 0.545 787 I N 1.082 121.489 120.570 -0.272 0.000 2.127 787 I HA -0.220 3.950 4.170 -0.001 0.000 0.241 787 I C 2.574 178.581 176.117 -0.184 0.000 1.075 787 I CA 1.150 62.335 61.300 -0.192 0.000 1.334 787 I CB -0.268 37.653 38.000 -0.132 0.000 1.040 787 I HN 0.064 nan 8.210 nan 0.000 0.405 788 N N 0.807 119.421 118.700 -0.143 0.000 2.104 788 N HA -0.170 4.569 4.740 -0.001 0.000 0.190 788 N C 1.758 177.164 175.510 -0.173 0.000 1.024 788 N CA 1.117 54.090 53.050 -0.127 0.000 0.853 788 N CB -0.264 38.169 38.487 -0.089 0.000 1.008 788 N HN 0.220 nan 8.380 nan 0.000 0.424 789 K N 0.389 120.639 120.400 -0.250 0.000 2.097 789 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 789 K C 1.931 178.396 176.600 -0.226 0.000 1.049 789 K CA 0.458 56.528 56.287 -0.361 0.000 0.933 789 K CB -0.789 31.244 32.500 -0.778 0.000 0.717 789 K HN 0.255 nan 8.250 nan 0.000 0.442 790 F N 1.683 121.479 119.950 -0.256 0.000 2.134 790 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 790 F C 2.016 177.702 175.800 -0.191 0.000 1.097 790 F CA 1.185 59.059 58.000 -0.208 0.000 1.264 790 F CB -0.153 38.704 39.000 -0.238 0.000 1.001 790 F HN -0.125 nan 8.300 nan 0.000 0.479 791 I N -0.214 120.233 120.570 -0.206 0.000 2.127 791 I HA -0.351 3.818 4.170 -0.001 0.000 0.241 791 I C 2.296 178.271 176.117 -0.238 0.000 1.075 791 I CA 1.935 63.102 61.300 -0.222 0.000 1.334 791 I CB -1.001 36.928 38.000 -0.118 0.000 1.040 791 I HN 0.109 nan 8.210 nan 0.000 0.405 792 T N -0.028 114.405 114.554 -0.201 0.000 2.737 792 T HA -0.185 4.164 4.350 -0.001 0.000 0.269 792 T C 1.711 176.292 174.700 -0.199 0.000 1.040 792 T CA 2.132 64.128 62.100 -0.172 0.000 1.142 792 T CB -0.393 68.379 68.868 -0.159 0.000 0.861 792 T HN 0.434 nan 8.240 nan 0.000 0.456 793 T N -0.222 114.175 114.554 -0.261 0.000 3.057 793 T HA 0.031 4.381 4.350 -0.001 0.000 0.254 793 T C 0.708 175.218 174.700 -0.316 0.000 1.094 793 T CA -0.050 61.896 62.100 -0.256 0.000 1.088 793 T CB -0.136 68.588 68.868 -0.240 0.000 0.934 793 T HN 0.490 nan 8.240 nan 0.000 0.497 794 H N 2.363 121.092 119.070 -0.568 0.000 2.848 794 H HA 0.245 4.801 4.556 -0.001 0.000 0.317 794 H C -0.456 174.669 175.328 -0.338 0.000 1.046 794 H CA 0.445 56.129 56.048 -0.606 0.000 1.470 794 H CB 0.381 29.558 29.762 -0.974 0.000 1.483 794 H HN 0.165 nan 8.280 nan 0.000 0.548 795 K N 5.317 125.248 120.400 -0.782 0.000 2.376 795 K HA 0.226 4.546 4.320 -0.001 0.000 0.257 795 K C -0.196 175.984 176.600 -0.700 0.000 0.939 795 K CA -0.778 55.183 56.287 -0.544 0.000 0.809 795 K CB 1.621 33.946 32.500 -0.292 0.000 1.121 795 K HN 0.597 nan 8.250 nan 0.000 0.425 796 C N 1.296 120.353 119.300 -0.406 0.000 2.656 796 C HA 0.405 4.864 4.460 -0.001 0.000 0.391 796 C C 0.334 175.296 174.990 -0.047 0.000 1.300 796 C CA -0.633 58.304 59.018 -0.135 0.000 2.302 796 C CB -0.737 27.078 27.740 0.125 0.000 2.655 796 C HN 1.006 nan 8.230 nan 0.000 0.656 797 N N 0.936 119.673 118.700 0.061 0.000 3.091 797 N HA 0.631 5.370 4.740 -0.001 0.000 0.329 797 N C 0.568 176.134 175.510 0.093 0.000 1.430 797 N CA -0.303 52.782 53.050 0.059 0.000 0.755 797 N CB 0.683 39.211 38.487 0.068 0.000 1.626 797 N HN 0.760 nan 8.380 nan 0.000 0.614 798 A N -0.287 122.580 122.820 0.078 0.000 1.940 798 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 798 A C 1.815 179.458 177.584 0.098 0.000 1.176 798 A CA 1.937 54.020 52.037 0.075 0.000 0.631 798 A CB -1.219 17.816 19.000 0.057 0.000 0.814 798 A HN 0.416 nan 8.150 nan 0.000 0.446 799 V N -1.165 118.827 119.914 0.131 0.000 2.379 799 V HA -0.273 3.846 4.120 -0.001 0.000 0.245 799 V C 2.586 178.793 176.094 0.188 0.000 1.044 799 V CA 1.740 64.134 62.300 0.156 0.000 1.036 799 V CB -1.201 30.752 31.823 0.217 0.000 0.664 799 V HN 0.698 nan 8.190 nan 0.000 0.453 800 C N 0.543 119.987 119.300 0.240 0.000 2.401 800 C HA -0.162 4.297 4.460 -0.001 0.000 0.276 800 C C 3.098 178.203 174.990 0.190 0.000 1.233 800 C CA 1.123 60.311 59.018 0.283 0.000 1.753 800 C CB -1.310 26.662 27.740 0.388 0.000 2.029 800 C HN 0.640 nan 8.230 nan 0.000 0.478 801 A N -0.050 122.858 122.820 0.145 0.000 1.872 801 A HA -0.020 4.300 4.320 -0.001 0.000 0.214 801 A C 2.089 179.720 177.584 0.078 0.000 1.187 801 A CA 1.147 53.246 52.037 0.102 0.000 0.614 801 A CB -0.621 18.427 19.000 0.080 0.000 0.826 801 A HN 0.584 nan 8.150 nan 0.000 0.442 802 L N -0.621 120.644 121.223 0.069 0.000 2.187 802 L HA -0.132 4.208 4.340 -0.001 0.000 0.213 802 L C 1.888 178.779 176.870 0.035 0.000 1.100 802 L CA 0.841 55.705 54.840 0.041 0.000 0.765 802 L CB -0.364 41.710 42.059 0.025 0.000 0.904 802 L HN 0.372 nan 8.230 nan 0.000 0.437 803 L N -1.077 120.185 121.223 0.064 0.000 2.592 803 L HA 0.033 4.373 4.340 -0.001 0.000 0.227 803 L C 0.449 177.378 176.870 0.098 0.000 1.127 803 L CA -0.043 54.847 54.840 0.084 0.000 0.884 803 L CB -0.104 42.043 42.059 0.147 0.000 1.065 803 L HN 0.194 nan 8.230 nan 0.000 0.457 804 D N 0.376 120.823 120.400 0.078 0.000 2.907 804 D HA -0.178 4.461 4.640 -0.001 0.000 0.226 804 D C -0.115 176.217 176.300 0.054 0.000 1.141 804 D CA 0.567 54.604 54.000 0.062 0.000 0.779 804 D CB -1.046 39.782 40.800 0.047 0.000 1.095 804 D HN 0.143 nan 8.370 nan 0.000 0.430 805 L N 0.192 121.453 121.223 0.063 0.000 2.395 805 L HA 0.321 4.661 4.340 -0.001 0.000 0.269 805 L C 1.025 177.955 176.870 0.100 0.000 1.133 805 L CA -0.651 54.187 54.840 -0.002 0.000 0.812 805 L CB 0.540 42.492 42.059 -0.178 0.000 1.125 805 L HN 0.065 nan 8.230 nan 0.000 0.452 806 D N 1.739 122.205 120.400 0.110 0.000 2.455 806 D HA 0.375 5.015 4.640 -0.001 0.000 0.241 806 D C -0.135 176.326 176.300 0.269 0.000 1.138 806 D CA 0.431 54.532 54.000 0.167 0.000 0.877 806 D CB 0.734 41.615 40.800 0.134 0.000 1.187 806 D HN 0.303 nan 8.370 nan 0.000 0.451 807 V N 0.000 120.015 119.914 0.169 0.000 2.409 807 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 807 V CA 0.000 62.378 62.300 0.131 0.000 1.235 807 V CB 0.000 31.898 31.823 0.125 0.000 1.184 807 V HN 0.000 nan 8.190 nan 0.000 0.556