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 2rfe_1_D DATA FIRST_RESID 679 DATA SEQUENCE LLRILKETEF KKIKVLGSGA FGTVYKGLWI PEGEKVKIPV AIKELRXXXS DATA SEQUENCE PKANKEILDE AYVMASVDNP HVCRLLGICL TSTVQLITQL MPFGCLLDYV DATA SEQUENCE REHKDNIGSQ YLLNWCVQIA EGMNYLEDRR LVHRDLAARN VLVKTPQHVK DATA SEQUENCE ITDFGLAKLL GXXXXXXXXX XXKVPIKWMA LESILHRIYT HQSDVWSYGV DATA SEQUENCE TVWELMTFGS KPYDGIPASE ISSILEKGER LPQPPICTID VYMIMVKCWM DATA SEQUENCE IDADSRPKFR ELIIEFSKMA RDPQRYLVIQ GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXDDVVD ADEYLI 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 679 L HA 0.000 nan 4.340 nan 0.000 0.249 679 L C 0.000 176.911 176.870 0.068 0.000 1.165 679 L CA 0.000 54.861 54.840 0.034 0.000 0.813 679 L CB 0.000 42.080 42.059 0.035 0.000 0.961 680 L N 1.238 122.509 121.223 0.080 0.000 2.357 680 L HA 0.894 5.235 4.340 0.001 0.000 0.273 680 L C 0.369 177.317 176.870 0.130 0.000 1.080 680 L CA -0.386 54.531 54.840 0.129 0.000 0.803 680 L CB 1.389 43.605 42.059 0.263 0.000 1.174 680 L HN 0.722 nan 8.230 nan 0.000 0.443 681 R N 5.566 126.137 120.500 0.118 0.000 2.337 681 R HA 0.402 4.742 4.340 0.001 0.000 0.319 681 R C -0.736 175.650 176.300 0.143 0.000 0.954 681 R CA -0.714 55.484 56.100 0.164 0.000 0.840 681 R CB 1.332 31.792 30.300 0.267 0.000 1.164 681 R HN 0.714 nan 8.270 nan 0.000 0.472 682 I N 5.139 125.799 120.570 0.150 0.000 2.452 682 I HA 0.132 4.303 4.170 0.001 0.000 0.287 682 I C -0.341 175.876 176.117 0.167 0.000 1.079 682 I CA -0.130 61.249 61.300 0.131 0.000 1.387 682 I CB 0.454 38.526 38.000 0.120 0.000 1.404 682 I HN 0.469 nan 8.210 nan 0.000 0.522 683 L N 7.269 128.601 121.223 0.183 0.000 2.491 683 L HA 0.718 5.059 4.340 0.001 0.000 0.264 683 L C 0.018 177.033 176.870 0.242 0.000 1.053 683 L CA -0.896 54.109 54.840 0.274 0.000 0.858 683 L CB 0.826 43.121 42.059 0.393 0.000 1.519 683 L HN 0.486 nan 8.230 nan 0.000 0.508 684 K N -0.332 120.233 120.400 0.276 0.000 2.464 684 K HA 0.298 4.619 4.320 0.001 0.000 0.253 684 K C -0.407 176.219 176.600 0.043 0.000 0.933 684 K CA -0.620 55.757 56.287 0.150 0.000 0.801 684 K CB 1.416 33.964 32.500 0.079 0.000 1.271 684 K HN 0.673 nan 8.250 nan 0.000 0.430 685 E N 1.462 121.622 120.200 -0.067 0.000 3.079 685 E HA -0.031 4.319 4.350 0.001 0.000 0.267 685 E C 0.452 176.817 176.600 -0.393 0.000 1.509 685 E CA 1.184 57.370 56.400 -0.355 0.000 1.630 685 E CB -0.468 29.145 29.700 -0.146 0.000 1.373 685 E HN 0.690 nan 8.360 nan 0.000 0.439 686 T N -4.111 110.225 114.554 -0.363 0.000 3.191 686 T HA 0.114 4.464 4.350 0.001 0.000 0.285 686 T C 0.906 175.504 174.700 -0.170 0.000 0.887 686 T CA -0.448 61.514 62.100 -0.229 0.000 0.881 686 T CB 0.081 68.883 68.868 -0.110 0.000 1.217 686 T HN 0.119 nan 8.240 nan 0.000 0.591 687 E N 0.908 121.024 120.200 -0.142 0.000 2.476 687 E HA 0.328 4.678 4.350 0.001 0.000 0.199 687 E C -0.651 176.137 176.600 0.315 0.000 1.021 687 E CA -0.140 56.322 56.400 0.104 0.000 0.907 687 E CB 0.346 30.226 29.700 0.300 0.000 0.974 687 E HN 0.788 nan 8.360 nan 0.000 0.489 688 F N -1.424 118.636 119.950 0.183 0.000 2.557 688 F HA 0.636 5.164 4.527 0.001 0.000 0.316 688 F C -0.430 175.420 175.800 0.084 0.000 1.141 688 F CA -1.538 56.569 58.000 0.178 0.000 0.922 688 F CB 0.544 39.652 39.000 0.180 0.000 1.194 688 F HN -0.398 nan 8.300 nan 0.000 0.443 689 K N 2.690 123.213 120.400 0.205 0.000 2.248 689 K HA 0.438 4.758 4.320 0.001 0.000 0.281 689 K C -0.404 176.276 176.600 0.135 0.000 1.054 689 K CA -0.948 55.399 56.287 0.101 0.000 0.903 689 K CB 0.456 32.988 32.500 0.054 0.000 1.077 689 K HN 0.808 nan 8.250 nan 0.000 0.474 690 K N 3.910 124.360 120.400 0.084 0.000 2.278 690 K HA 0.202 4.522 4.320 0.001 0.000 0.237 690 K C 0.574 177.153 176.600 -0.035 0.000 1.229 690 K CA -0.152 56.152 56.287 0.029 0.000 1.155 690 K CB -0.576 31.821 32.500 -0.173 0.000 1.590 690 K HN 0.661 nan 8.250 nan 0.000 0.290 691 I N 1.872 122.463 120.570 0.035 0.000 2.392 691 I HA -0.323 3.847 4.170 0.001 0.000 0.171 691 I C 1.537 177.670 176.117 0.026 0.000 0.970 691 I CA 1.428 62.742 61.300 0.023 0.000 1.314 691 I CB -0.347 37.678 38.000 0.041 0.000 1.065 691 I HN 0.430 nan 8.210 nan 0.000 0.402 692 K N 1.042 121.481 120.400 0.066 0.000 2.098 692 K HA 0.556 4.877 4.320 0.001 0.000 0.244 692 K C -0.544 176.169 176.600 0.188 0.000 1.014 692 K CA -0.351 55.987 56.287 0.086 0.000 0.917 692 K CB 0.641 33.178 32.500 0.060 0.000 1.072 692 K HN 0.184 nan 8.250 nan 0.000 0.477 693 V N 2.133 122.163 119.914 0.193 0.000 2.398 693 V HA 0.442 4.563 4.120 0.001 0.000 0.286 693 V C 0.470 176.634 176.094 0.117 0.000 1.026 693 V CA -0.389 62.075 62.300 0.273 0.000 0.868 693 V CB 0.832 32.812 31.823 0.262 0.000 0.982 693 V HN 0.776 nan 8.190 nan 0.000 0.443 694 L N 5.892 127.151 121.223 0.059 0.000 2.537 694 L HA 0.611 4.952 4.340 0.001 0.000 0.224 694 L C 0.930 177.814 176.870 0.023 0.000 1.065 694 L CA 0.750 55.607 54.840 0.028 0.000 0.860 694 L CB 0.659 42.725 42.059 0.011 0.000 1.086 694 L HN 0.791 nan 8.230 nan 0.000 0.482 695 G N -0.501 108.307 108.800 0.013 0.000 2.716 695 G HA2 0.447 4.407 3.960 0.001 0.000 0.299 695 G HA3 0.447 4.407 3.960 0.001 0.000 0.299 695 G C -1.325 173.625 174.900 0.084 0.000 1.450 695 G CA -0.117 45.029 45.100 0.077 0.000 0.968 695 G HN -0.060 nan 8.290 nan 0.000 0.566 696 S N 0.012 115.735 115.700 0.038 0.000 2.599 696 S HA 1.008 5.478 4.470 0.001 0.000 0.287 696 S C 0.224 174.663 174.600 -0.267 0.000 1.105 696 S CA -0.022 58.070 58.200 -0.181 0.000 0.899 696 S CB 2.393 65.513 63.200 -0.134 0.000 1.100 696 S HN 2.499 nan 8.310 nan 0.000 0.482 697 G N 0.033 108.458 108.800 -0.624 0.000 2.367 697 G HA2 0.580 4.541 3.960 0.001 0.000 0.272 697 G HA3 0.580 4.541 3.960 0.001 0.000 0.272 697 G C 0.567 175.131 174.900 -0.560 0.000 1.271 697 G CA 0.096 44.934 45.100 -0.436 0.000 0.893 697 G HN 1.411 nan 8.290 nan 0.000 0.485 698 A N -0.306 122.370 122.820 -0.240 0.000 1.870 698 A HA 0.036 4.356 4.320 0.001 0.000 0.219 698 A C 2.347 179.817 177.584 -0.190 0.000 1.224 698 A CA 3.568 55.529 52.037 -0.127 0.000 0.650 698 A CB -1.366 17.653 19.000 0.032 0.000 0.836 698 A HN 1.633 nan 8.150 nan 0.000 0.454 699 F N -1.494 118.426 119.950 -0.050 0.000 2.192 699 F HA 0.267 4.794 4.527 0.001 0.000 0.301 699 F C 1.263 177.023 175.800 -0.067 0.000 1.079 699 F CA 0.758 58.720 58.000 -0.062 0.000 1.303 699 F CB -0.925 38.030 39.000 -0.075 0.000 1.024 699 F HN 0.713 nan 8.300 nan 0.000 0.494 700 G N -0.800 107.515 108.800 -0.809 0.000 2.292 700 G HA2 0.316 4.276 3.960 0.001 0.000 0.194 700 G HA3 0.316 4.276 3.960 0.001 0.000 0.194 700 G C -1.048 173.453 174.900 -0.664 0.000 1.329 700 G CA -0.297 44.529 45.100 -0.458 0.000 1.100 700 G HN 0.336 nan 8.290 nan 0.000 0.470 701 T N -0.506 113.854 114.554 -0.323 0.000 2.900 701 T HA 0.661 5.011 4.350 0.001 0.000 0.303 701 T C -0.947 173.466 174.700 -0.478 0.000 1.142 701 T CA -0.337 61.544 62.100 -0.364 0.000 1.007 701 T CB 2.249 70.912 68.868 -0.341 0.000 1.156 701 T HN 0.925 nan 8.240 nan 0.000 0.490 702 V N 2.506 122.149 119.914 -0.451 0.000 2.628 702 V HA 0.644 4.765 4.120 0.001 0.000 0.306 702 V C -1.506 174.242 176.094 -0.576 0.000 1.045 702 V CA -0.768 61.267 62.300 -0.440 0.000 0.905 702 V CB 1.286 33.039 31.823 -0.116 0.000 0.997 702 V HN 0.868 nan 8.190 nan 0.000 0.436 703 Y N 2.046 122.361 120.300 0.024 0.000 2.457 703 Y HA 0.501 5.052 4.550 0.001 0.000 0.343 703 Y C 0.054 175.958 175.900 0.008 0.000 0.994 703 Y CA -1.027 57.086 58.100 0.020 0.000 1.031 703 Y CB 1.642 40.121 38.460 0.031 0.000 1.246 703 Y HN 0.562 nan 8.280 nan 0.000 0.449 704 K N 1.480 121.974 120.400 0.156 0.000 2.319 704 K HA 0.658 4.979 4.320 0.001 0.000 0.265 704 K C 0.039 176.707 176.600 0.114 0.000 1.000 704 K CA 0.258 56.597 56.287 0.087 0.000 0.943 704 K CB 0.443 32.977 32.500 0.056 0.000 0.950 704 K HN 0.964 nan 8.250 nan 0.000 0.485 705 G N 1.847 110.699 108.800 0.087 0.000 2.650 705 G HA2 0.487 4.448 3.960 0.001 0.000 0.310 705 G HA3 0.487 4.448 3.960 0.001 0.000 0.310 705 G C -1.834 173.129 174.900 0.106 0.000 1.270 705 G CA -0.881 44.285 45.100 0.109 0.000 0.810 705 G HN 0.545 nan 8.290 nan 0.000 0.493 706 L N -0.993 120.321 121.223 0.152 0.000 2.393 706 L HA 0.669 5.009 4.340 0.001 0.000 0.260 706 L C -1.753 175.296 176.870 0.298 0.000 1.002 706 L CA -0.775 54.168 54.840 0.172 0.000 0.818 706 L CB 3.157 45.288 42.059 0.121 0.000 1.369 706 L HN 0.637 nan 8.230 nan 0.000 0.412 707 W N 3.439 124.758 121.300 0.031 0.000 2.538 707 W HA 0.748 5.408 4.660 0.001 0.000 0.322 707 W C -0.717 175.809 176.519 0.012 0.000 1.028 707 W CA -0.784 56.584 57.345 0.039 0.000 1.228 707 W CB 1.458 30.903 29.460 -0.025 0.000 1.356 707 W HN 0.315 nan 8.180 nan 0.000 0.452 708 I N 6.388 126.874 120.570 -0.140 0.000 2.378 708 I HA 0.623 4.794 4.170 0.001 0.000 0.291 708 I C -2.489 173.299 176.117 -0.549 0.000 0.992 708 I CA -2.670 58.471 61.300 -0.264 0.000 1.154 708 I CB 1.425 39.372 38.000 -0.089 0.000 1.315 708 I HN 0.297 nan 8.210 nan 0.000 0.448 709 P HA 0.501 nan 4.420 nan 0.000 0.286 709 P C 0.191 177.335 177.300 -0.261 0.000 1.321 709 P CA 0.181 62.909 63.100 -0.619 0.000 0.790 709 P CB 0.473 31.836 31.700 -0.562 0.000 0.897 710 E N 2.936 123.044 120.200 -0.154 0.000 2.734 710 E HA 0.276 4.626 4.350 0.001 0.000 0.235 710 E C 1.346 177.912 176.600 -0.057 0.000 1.107 710 E CA 0.789 57.148 56.400 -0.068 0.000 0.951 710 E CB -1.416 28.276 29.700 -0.014 0.000 0.955 710 E HN 0.797 nan 8.360 nan 0.000 0.515 711 G N 0.314 109.081 108.800 -0.055 0.000 2.906 711 G HA2 0.202 4.163 3.960 0.001 0.000 0.196 711 G HA3 0.202 4.163 3.960 0.001 0.000 0.196 711 G C 0.867 175.743 174.900 -0.040 0.000 2.215 711 G CA 0.498 45.575 45.100 -0.038 0.000 1.518 711 G HN 1.565 nan 8.290 nan 0.000 0.495 712 E N 0.440 120.611 120.200 -0.047 0.000 2.405 712 E HA 0.728 5.079 4.350 0.001 0.000 0.253 712 E C 0.500 177.077 176.600 -0.039 0.000 1.257 712 E CA 0.784 57.163 56.400 -0.034 0.000 0.960 712 E CB -0.028 29.662 29.700 -0.018 0.000 1.077 712 E HN 1.831 nan 8.360 nan 0.000 0.512 713 K N 0.156 120.542 120.400 -0.023 0.000 2.655 713 K HA 0.578 4.899 4.320 0.001 0.000 0.213 713 K C -0.755 175.842 176.600 -0.005 0.000 1.126 713 K CA -0.140 56.136 56.287 -0.019 0.000 1.076 713 K CB -0.219 32.273 32.500 -0.014 0.000 1.644 713 K HN 0.613 nan 8.250 nan 0.000 0.523 714 V N -0.026 119.882 119.914 -0.010 0.000 2.760 714 V HA 0.831 4.952 4.120 0.001 0.000 0.309 714 V C -0.166 175.916 176.094 -0.021 0.000 1.077 714 V CA -1.280 61.033 62.300 0.022 0.000 0.910 714 V CB 1.687 33.581 31.823 0.119 0.000 1.008 714 V HN 0.585 nan 8.190 nan 0.000 0.424 715 K N 4.864 125.269 120.400 0.008 0.000 2.339 715 K HA 0.842 5.163 4.320 0.001 0.000 0.264 715 K C -0.730 175.894 176.600 0.039 0.000 0.986 715 K CA -0.508 55.786 56.287 0.010 0.000 0.866 715 K CB 1.365 33.878 32.500 0.021 0.000 1.103 715 K HN 0.878 nan 8.250 nan 0.000 0.441 716 I N 0.354 120.957 120.570 0.055 0.000 2.406 716 I HA 0.541 4.711 4.170 0.001 0.000 0.290 716 I C -2.671 173.528 176.117 0.138 0.000 0.999 716 I CA -3.013 58.345 61.300 0.097 0.000 1.124 716 I CB 2.364 40.417 38.000 0.090 0.000 1.289 716 I HN 0.317 nan 8.210 nan 0.000 0.441 717 P HA 0.155 nan 4.420 nan 0.000 0.275 717 P C -0.273 177.054 177.300 0.045 0.000 1.276 717 P CA 0.165 63.305 63.100 0.067 0.000 0.782 717 P CB 1.553 33.278 31.700 0.042 0.000 0.851 718 V N 1.266 121.203 119.914 0.039 0.000 3.145 718 V HA 0.998 5.119 4.120 0.001 0.000 0.311 718 V C -0.992 175.079 176.094 -0.039 0.000 1.238 718 V CA -1.506 60.773 62.300 -0.034 0.000 1.066 718 V CB 1.578 33.330 31.823 -0.118 0.000 1.144 718 V HN 0.546 nan 8.190 nan 0.000 0.465 719 A N -0.017 122.748 122.820 -0.092 0.000 2.356 719 A HA 0.960 5.281 4.320 0.001 0.000 0.310 719 A C -0.460 177.050 177.584 -0.125 0.000 1.075 719 A CA -0.032 51.961 52.037 -0.074 0.000 0.746 719 A CB 1.288 20.241 19.000 -0.078 0.000 1.221 719 A HN 2.481 nan 8.150 nan 0.000 0.443 720 I N 1.189 121.718 120.570 -0.069 0.000 2.389 720 I HA 0.827 4.998 4.170 0.001 0.000 0.288 720 I C -0.320 175.744 176.117 -0.088 0.000 0.999 720 I CA -0.886 60.354 61.300 -0.099 0.000 1.129 720 I CB 1.068 39.062 38.000 -0.011 0.000 1.288 720 I HN 0.759 nan 8.210 nan 0.000 0.444 721 K N 4.731 125.059 120.400 -0.119 0.000 2.425 721 K HA 0.556 4.877 4.320 0.001 0.000 0.259 721 K C -0.319 176.248 176.600 -0.056 0.000 0.978 721 K CA -0.325 55.903 56.287 -0.098 0.000 0.883 721 K CB 1.024 33.480 32.500 -0.075 0.000 1.110 721 K HN 0.897 nan 8.250 nan 0.000 0.436 722 E N 4.422 124.601 120.200 -0.035 0.000 2.266 722 E HA 0.261 4.612 4.350 0.001 0.000 0.277 722 E C -1.045 175.556 176.600 0.001 0.000 1.018 722 E CA -0.625 55.785 56.400 0.017 0.000 0.840 722 E CB 0.849 30.611 29.700 0.103 0.000 1.082 722 E HN 0.506 nan 8.360 nan 0.000 0.395 723 L N 4.180 125.404 121.223 0.002 0.000 2.317 723 L HA 0.506 4.847 4.340 0.001 0.000 0.281 723 L C 0.425 177.286 176.870 -0.015 0.000 1.024 723 L CA -0.884 53.954 54.840 -0.004 0.000 0.810 723 L CB 1.320 43.374 42.059 -0.009 0.000 1.240 723 L HN 0.464 nan 8.230 nan 0.000 0.427 729 P HA 0.894 nan 4.420 nan 0.000 0.291 729 P C -0.996 176.288 177.300 -0.027 0.000 1.523 729 P CA 0.205 63.293 63.100 -0.020 0.000 1.206 729 P CB 0.722 32.411 31.700 -0.017 0.000 1.060 730 K N 1.243 121.627 120.400 -0.026 0.000 2.244 730 K HA 0.750 5.071 4.320 0.001 0.000 0.263 730 K C 0.347 176.928 176.600 -0.031 0.000 1.103 730 K CA 0.227 56.494 56.287 -0.033 0.000 0.966 730 K CB 0.623 33.104 32.500 -0.032 0.000 1.429 730 K HN 1.211 nan 8.250 nan 0.000 0.434 731 A N 2.427 125.226 122.820 -0.035 0.000 2.350 731 A HA 0.246 4.567 4.320 0.001 0.000 0.293 731 A C 0.935 178.496 177.584 -0.039 0.000 1.231 731 A CA -0.565 51.453 52.037 -0.031 0.000 0.883 731 A CB -0.070 18.912 19.000 -0.029 0.000 1.133 731 A HN 0.768 nan 8.150 nan 0.000 0.533 732 N N 2.253 120.935 118.700 -0.030 0.000 2.258 732 N HA -0.199 4.542 4.740 0.001 0.000 0.187 732 N C 1.536 177.022 175.510 -0.040 0.000 1.012 732 N CA 1.891 54.922 53.050 -0.033 0.000 0.870 732 N CB 0.031 38.509 38.487 -0.016 0.000 0.977 732 N HN 0.868 nan 8.380 nan 0.000 0.434 733 K N 0.426 120.808 120.400 -0.030 0.000 2.076 733 K HA 0.049 4.369 4.320 0.001 0.000 0.204 733 K C 2.227 178.797 176.600 -0.050 0.000 1.051 733 K CA 1.344 57.616 56.287 -0.025 0.000 0.949 733 K CB -0.405 32.091 32.500 -0.007 0.000 0.726 733 K HN 0.117 nan 8.250 nan 0.000 0.443 734 E N 2.529 122.697 120.200 -0.053 0.000 2.028 734 E HA -0.070 4.281 4.350 0.001 0.000 0.190 734 E C 2.031 178.562 176.600 -0.116 0.000 0.984 734 E CA 1.269 57.629 56.400 -0.067 0.000 0.800 734 E CB -0.718 28.951 29.700 -0.050 0.000 0.758 734 E HN 0.212 nan 8.360 nan 0.000 0.448 735 I N 1.360 121.862 120.570 -0.113 0.000 2.236 735 I HA -0.303 3.867 4.170 0.001 0.000 0.249 735 I C 3.140 179.120 176.117 -0.228 0.000 1.102 735 I CA 1.951 63.165 61.300 -0.143 0.000 1.365 735 I CB -1.750 36.184 38.000 -0.110 0.000 1.051 735 I HN 0.455 nan 8.210 nan 0.000 0.420 736 L N -0.196 120.871 121.223 -0.259 0.000 2.127 736 L HA -0.220 4.121 4.340 0.001 0.000 0.211 736 L C 2.220 178.503 176.870 -0.978 0.000 1.089 736 L CA 2.547 57.105 54.840 -0.471 0.000 0.757 736 L CB -1.376 40.505 42.059 -0.295 0.000 0.899 736 L HN 0.182 nan 8.230 nan 0.000 0.434 737 D N -0.990 119.067 120.400 -0.571 0.000 2.091 737 D HA -0.162 4.479 4.640 0.001 0.000 0.199 737 D C 2.058 178.192 176.300 -0.277 0.000 0.980 737 D CA 1.385 55.135 54.000 -0.418 0.000 0.831 737 D CB -0.151 40.594 40.800 -0.091 0.000 0.987 737 D HN 0.717 nan 8.370 nan 0.000 0.460 738 E N 0.643 120.721 120.200 -0.204 0.000 2.086 738 E HA -0.216 4.135 4.350 0.001 0.000 0.200 738 E C 2.039 178.556 176.600 -0.138 0.000 1.012 738 E CA 1.195 57.509 56.400 -0.143 0.000 0.812 738 E CB -0.076 29.527 29.700 -0.163 0.000 0.743 738 E HN 0.175 nan 8.360 nan 0.000 0.453 739 A N 0.305 122.995 122.820 -0.217 0.000 1.978 739 A HA -0.212 4.108 4.320 0.001 0.000 0.220 739 A C 1.835 179.426 177.584 0.012 0.000 1.170 739 A CA 1.304 53.254 52.037 -0.146 0.000 0.636 739 A CB -0.908 17.975 19.000 -0.194 0.000 0.810 739 A HN 0.410 nan 8.150 nan 0.000 0.448 740 Y N -0.493 119.809 120.300 0.003 0.000 2.181 740 Y HA -0.204 4.346 4.550 0.001 0.000 0.288 740 Y C 2.548 178.478 175.900 0.049 0.000 1.146 740 Y CA 0.783 58.897 58.100 0.024 0.000 1.164 740 Y CB -0.241 38.233 38.460 0.024 0.000 0.982 740 Y HN 0.165 nan 8.280 nan 0.000 0.515 741 V N 0.261 120.305 119.914 0.217 0.000 2.270 741 V HA -0.363 3.758 4.120 0.001 0.000 0.245 741 V C 2.108 178.361 176.094 0.264 0.000 1.043 741 V CA 2.064 64.494 62.300 0.217 0.000 1.014 741 V CB -0.725 31.223 31.823 0.209 0.000 0.645 741 V HN 0.437 nan 8.190 nan 0.000 0.447 742 M N 0.567 120.298 119.600 0.218 0.000 2.260 742 M HA -0.144 4.337 4.480 0.001 0.000 0.261 742 M C 2.073 178.471 176.300 0.164 0.000 1.066 742 M CA 2.033 57.477 55.300 0.240 0.000 1.082 742 M CB -0.563 32.051 32.600 0.023 0.000 1.388 742 M HN 0.386 nan 8.290 nan 0.000 0.419 743 A N -0.438 122.461 122.820 0.132 0.000 2.178 743 A HA 0.016 4.337 4.320 0.001 0.000 0.211 743 A C 2.149 179.789 177.584 0.093 0.000 1.157 743 A CA 1.082 53.177 52.037 0.097 0.000 0.780 743 A CB -0.433 18.637 19.000 0.116 0.000 0.828 743 A HN 0.521 nan 8.150 nan 0.000 0.476 744 S N -0.076 115.698 115.700 0.122 0.000 2.575 744 S HA 0.142 4.612 4.470 0.001 0.000 0.215 744 S C 0.573 175.236 174.600 0.106 0.000 0.966 744 S CA 0.329 58.592 58.200 0.106 0.000 0.911 744 S CB -1.007 62.264 63.200 0.118 0.000 0.780 744 S HN 0.778 nan 8.310 nan 0.000 0.514 745 V N 1.167 121.130 119.914 0.082 0.000 2.403 745 V HA 0.448 4.568 4.120 0.001 0.000 0.265 745 V C -0.557 175.454 176.094 -0.138 0.000 1.034 745 V CA -0.437 61.863 62.300 -0.000 0.000 1.036 745 V CB -0.100 31.665 31.823 -0.096 0.000 1.032 745 V HN 0.231 nan 8.190 nan 0.000 0.478 746 D N 5.005 125.295 120.400 -0.184 0.000 2.464 746 D HA 0.420 5.060 4.640 0.001 0.000 0.243 746 D C -0.624 175.393 176.300 -0.471 0.000 1.104 746 D CA -0.086 53.790 54.000 -0.207 0.000 0.883 746 D CB 0.473 41.258 40.800 -0.025 0.000 1.050 746 D HN 0.802 nan 8.370 nan 0.000 0.524 747 N N 3.729 122.138 118.700 -0.484 0.000 2.516 747 N HA 0.136 4.877 4.740 0.001 0.000 0.268 747 N C -2.462 172.886 175.510 -0.270 0.000 1.096 747 N CA -1.263 51.512 53.050 -0.458 0.000 0.954 747 N CB 2.346 40.311 38.487 -0.869 0.000 1.676 747 N HN 0.062 nan 8.380 nan 0.000 0.490 748 P HA -0.020 nan 4.420 nan 0.000 0.236 748 P C -0.133 176.835 177.300 -0.554 0.000 1.172 748 P CA 1.072 63.988 63.100 -0.308 0.000 0.759 748 P CB 0.028 31.526 31.700 -0.337 0.000 0.843 749 H N -1.444 117.594 119.070 -0.053 0.000 2.665 749 H HA 0.349 4.905 4.556 0.001 0.000 0.248 749 H C -0.443 174.847 175.328 -0.063 0.000 1.175 749 H CA -0.125 55.908 56.048 -0.025 0.000 0.952 749 H CB 1.263 30.995 29.762 -0.051 0.000 1.883 749 H HN -0.086 nan 8.280 nan 0.000 0.623 750 V N 1.491 121.367 119.914 -0.064 0.000 2.559 750 V HA 0.065 4.185 4.120 0.001 0.000 0.289 750 V C 0.484 176.524 176.094 -0.091 0.000 1.036 750 V CA -0.829 61.421 62.300 -0.083 0.000 0.887 750 V CB 1.435 33.145 31.823 -0.189 0.000 1.022 750 V HN 0.384 nan 8.190 nan 0.000 0.442 751 C N 4.689 123.964 119.300 -0.041 0.000 2.465 751 C HA 0.175 4.636 4.460 0.001 0.000 0.402 751 C C 1.015 175.984 174.990 -0.034 0.000 1.448 751 C CA 0.180 59.171 59.018 -0.046 0.000 1.589 751 C CB -0.856 26.863 27.740 -0.035 0.000 2.535 751 C HN 0.933 nan 8.230 nan 0.000 0.600 752 R N 2.902 123.371 120.500 -0.051 0.000 2.532 752 R HA 0.597 4.938 4.340 0.001 0.000 0.295 752 R C -0.657 175.618 176.300 -0.043 0.000 0.968 752 R CA -0.855 55.226 56.100 -0.031 0.000 0.916 752 R CB 0.587 30.861 30.300 -0.042 0.000 1.124 752 R HN 0.657 nan 8.270 nan 0.000 0.463 753 L N 5.459 126.669 121.223 -0.022 0.000 2.418 753 L HA 0.114 4.454 4.340 0.001 0.000 0.274 753 L C 0.307 177.130 176.870 -0.078 0.000 1.135 753 L CA 0.469 55.270 54.840 -0.064 0.000 0.870 753 L CB 0.763 42.798 42.059 -0.040 0.000 1.154 753 L HN 0.864 nan 8.230 nan 0.000 0.462 754 L N 4.216 125.343 121.223 -0.159 0.000 2.130 754 L HA 0.343 4.683 4.340 0.001 0.000 0.200 754 L C 1.052 177.804 176.870 -0.198 0.000 1.075 754 L CA 0.650 55.377 54.840 -0.188 0.000 0.768 754 L CB -0.422 41.438 42.059 -0.332 0.000 0.933 754 L HN 0.781 nan 8.230 nan 0.000 0.451 755 G N -0.916 107.702 108.800 -0.303 0.000 2.718 755 G HA2 0.535 4.495 3.960 0.001 0.000 0.295 755 G HA3 0.535 4.495 3.960 0.001 0.000 0.295 755 G C -1.696 173.081 174.900 -0.206 0.000 1.421 755 G CA -0.354 44.615 45.100 -0.218 0.000 0.902 755 G HN -0.075 nan 8.290 nan 0.000 0.501 756 I N -0.825 119.690 120.570 -0.092 0.000 3.217 756 I HA 0.851 5.021 4.170 0.001 0.000 0.308 756 I C -0.825 175.272 176.117 -0.033 0.000 1.091 756 I CA -1.050 60.197 61.300 -0.088 0.000 1.013 756 I CB 2.351 40.317 38.000 -0.056 0.000 1.250 756 I HN 0.828 nan 8.210 nan 0.000 0.496 757 C N 4.934 124.225 119.300 -0.015 0.000 3.224 757 C HA 0.402 4.862 4.460 0.001 0.000 0.433 757 C C -1.975 173.049 174.990 0.056 0.000 0.960 757 C CA -0.764 58.292 59.018 0.064 0.000 1.253 757 C CB -0.629 27.207 27.740 0.161 0.000 1.640 757 C HN 0.648 nan 8.230 nan 0.000 0.591 758 L N 6.084 127.339 121.223 0.052 0.000 2.365 758 L HA 0.864 5.204 4.340 0.001 0.000 0.273 758 L C 0.596 177.494 176.870 0.047 0.000 1.000 758 L CA -0.077 54.785 54.840 0.037 0.000 0.819 758 L CB 2.171 44.235 42.059 0.009 0.000 1.284 758 L HN 0.747 nan 8.230 nan 0.000 0.418 759 T N -1.225 113.356 114.554 0.045 0.000 3.422 759 T HA -0.004 4.347 4.350 0.001 0.000 0.179 759 T C 1.090 175.806 174.700 0.026 0.000 0.946 759 T CA 0.595 62.718 62.100 0.038 0.000 1.025 759 T CB 0.427 69.323 68.868 0.047 0.000 1.298 759 T HN 0.521 nan 8.240 nan 0.000 0.312 760 S N 0.098 115.815 115.700 0.029 0.000 2.564 760 S HA 0.307 4.777 4.470 0.001 0.000 0.231 760 S C -0.022 174.589 174.600 0.019 0.000 1.067 760 S CA 0.178 58.389 58.200 0.020 0.000 0.908 760 S CB 0.353 63.564 63.200 0.018 0.000 0.809 760 S HN 0.441 nan 8.310 nan 0.000 0.491 761 T N 1.818 116.390 114.554 0.030 0.000 2.928 761 T HA 0.475 4.826 4.350 0.001 0.000 0.296 761 T C -0.810 173.907 174.700 0.029 0.000 1.000 761 T CA -0.461 61.655 62.100 0.026 0.000 0.989 761 T CB 1.817 70.706 68.868 0.036 0.000 1.005 761 T HN 0.036 nan 8.240 nan 0.000 0.442 762 V N 2.940 122.857 119.914 0.006 0.000 2.752 762 V HA 0.351 4.472 4.120 0.001 0.000 0.306 762 V C 0.800 176.885 176.094 -0.015 0.000 1.099 762 V CA 0.554 62.847 62.300 -0.012 0.000 1.240 762 V CB -0.227 31.575 31.823 -0.036 0.000 0.887 762 V HN 1.054 nan 8.190 nan 0.000 0.499 763 Q N 5.845 125.623 119.800 -0.036 0.000 2.363 763 Q HA 0.644 4.984 4.340 0.001 0.000 0.265 763 Q C -0.935 174.950 176.000 -0.192 0.000 1.032 763 Q CA -0.520 55.221 55.803 -0.103 0.000 0.746 763 Q CB 1.296 29.994 28.738 -0.066 0.000 1.237 763 Q HN 0.771 nan 8.270 nan 0.000 0.475 764 L N 3.408 124.510 121.223 -0.202 0.000 2.262 764 L HA 0.531 4.872 4.340 0.001 0.000 0.288 764 L C -0.421 176.266 176.870 -0.304 0.000 1.035 764 L CA -0.946 53.762 54.840 -0.220 0.000 0.820 764 L CB 1.040 43.001 42.059 -0.162 0.000 1.204 764 L HN 0.577 nan 8.230 nan 0.000 0.424 765 I N 3.166 123.505 120.570 -0.385 0.000 2.321 765 I HA 0.416 4.586 4.170 0.001 0.000 0.291 765 I C 0.487 176.360 176.117 -0.406 0.000 0.998 765 I CA -0.113 60.889 61.300 -0.497 0.000 1.227 765 I CB 1.160 38.688 38.000 -0.788 0.000 1.368 765 I HN 0.561 nan 8.210 nan 0.000 0.466 766 T N 2.129 116.494 114.554 -0.316 0.000 2.896 766 T HA 0.424 4.775 4.350 0.001 0.000 0.297 766 T C -0.453 174.133 174.700 -0.190 0.000 1.108 766 T CA -0.921 61.041 62.100 -0.231 0.000 1.004 766 T CB 1.958 70.729 68.868 -0.162 0.000 1.159 766 T HN 0.541 nan 8.240 nan 0.000 0.499 767 Q N 1.052 120.767 119.800 -0.142 0.000 2.304 767 Q HA 0.224 4.565 4.340 0.001 0.000 0.301 767 Q C -0.421 175.531 176.000 -0.079 0.000 1.063 767 Q CA -0.531 55.215 55.803 -0.096 0.000 0.947 767 Q CB 0.260 28.956 28.738 -0.071 0.000 1.201 767 Q HN 0.678 nan 8.270 nan 0.000 0.389 768 L N 4.492 125.683 121.223 -0.054 0.000 2.416 768 L HA 0.187 4.527 4.340 0.001 0.000 0.272 768 L C -0.747 176.106 176.870 -0.029 0.000 1.161 768 L CA 0.435 55.252 54.840 -0.038 0.000 0.845 768 L CB 0.796 42.845 42.059 -0.017 0.000 1.119 768 L HN 0.753 nan 8.230 nan 0.000 0.464 769 M N 8.136 127.723 119.600 -0.023 0.000 2.103 769 M HA 0.286 4.767 4.480 0.001 0.000 0.350 769 M C -1.402 174.922 176.300 0.041 0.000 1.100 769 M CA -2.603 52.700 55.300 0.005 0.000 1.042 769 M CB 0.488 33.081 32.600 -0.011 0.000 1.368 769 M HN 0.446 nan 8.290 nan 0.000 0.404 770 P HA -0.229 nan 4.420 nan 0.000 0.218 770 P C 0.910 178.142 177.300 -0.113 0.000 1.165 770 P CA 2.085 65.148 63.100 -0.061 0.000 0.922 770 P CB -0.124 31.526 31.700 -0.083 0.000 0.794 771 F N -0.363 119.610 119.950 0.038 0.000 2.731 771 F HA 0.338 4.866 4.527 0.001 0.000 0.304 771 F C 1.904 177.761 175.800 0.096 0.000 1.133 771 F CA 0.297 58.359 58.000 0.104 0.000 1.380 771 F CB -0.744 38.377 39.000 0.201 0.000 1.079 771 F HN 0.123 nan 8.300 nan 0.000 0.550 772 G N 0.283 109.181 108.800 0.163 0.000 2.692 772 G HA2 -0.335 3.625 3.960 0.001 0.000 0.248 772 G HA3 -0.335 3.625 3.960 0.001 0.000 0.248 772 G C -0.010 174.932 174.900 0.070 0.000 1.340 772 G CA -0.881 44.274 45.100 0.093 0.000 0.896 772 G HN 0.688 nan 8.290 nan 0.000 0.570 773 C N -0.435 118.881 119.300 0.026 0.000 2.644 773 C HA 0.585 5.046 4.460 0.001 0.000 0.417 773 C C 2.183 177.167 174.990 -0.011 0.000 1.304 773 C CA 0.012 59.016 59.018 -0.024 0.000 2.035 773 C CB 0.473 28.186 27.740 -0.045 0.000 2.673 773 C HN 1.399 nan 8.230 nan 0.000 0.602 774 L N 2.867 124.014 121.223 -0.127 0.000 2.127 774 L HA -0.041 4.300 4.340 0.001 0.000 0.211 774 L C 2.043 178.877 176.870 -0.060 0.000 1.089 774 L CA 1.770 56.470 54.840 -0.233 0.000 0.757 774 L CB -1.180 40.629 42.059 -0.417 0.000 0.899 774 L HN 0.939 nan 8.230 nan 0.000 0.434 775 L N -0.230 120.983 121.223 -0.018 0.000 1.955 775 L HA -0.253 4.088 4.340 0.001 0.000 0.213 775 L C 2.185 179.115 176.870 0.099 0.000 1.072 775 L CA 2.256 57.123 54.840 0.046 0.000 0.755 775 L CB -1.298 40.785 42.059 0.040 0.000 0.888 775 L HN 0.348 nan 8.230 nan 0.000 0.432 776 D N -1.355 119.100 120.400 0.092 0.000 2.133 776 D HA -0.312 4.328 4.640 0.001 0.000 0.192 776 D C 2.099 178.492 176.300 0.156 0.000 1.001 776 D CA 2.154 56.215 54.000 0.101 0.000 0.844 776 D CB -0.587 40.262 40.800 0.081 0.000 0.944 776 D HN 0.569 nan 8.370 nan 0.000 0.447 777 Y N 1.751 122.094 120.300 0.071 0.000 2.114 777 Y HA -0.313 4.238 4.550 0.002 0.000 0.282 777 Y C 2.452 178.504 175.900 0.255 0.000 1.165 777 Y CA 2.181 60.381 58.100 0.167 0.000 1.148 777 Y CB -0.098 38.389 38.460 0.045 0.000 0.972 777 Y HN -0.048 nan 8.280 nan 0.000 0.504 778 V N -1.078 119.119 119.914 0.472 0.000 2.515 778 V HA -0.210 3.911 4.120 0.001 0.000 0.250 778 V C 2.113 178.429 176.094 0.371 0.000 1.058 778 V CA 1.857 64.446 62.300 0.482 0.000 1.064 778 V CB -0.723 31.302 31.823 0.336 0.000 0.675 778 V HN 0.331 nan 8.190 nan 0.000 0.461 779 R N 0.625 121.262 120.500 0.228 0.000 2.092 779 R HA -0.072 4.268 4.340 0.001 0.000 0.231 779 R C 2.289 178.617 176.300 0.047 0.000 1.119 779 R CA 1.564 57.746 56.100 0.137 0.000 0.970 779 R CB -0.377 29.980 30.300 0.095 0.000 0.864 779 R HN 0.679 nan 8.270 nan 0.000 0.440 780 E N 0.188 120.375 120.200 -0.021 0.000 2.502 780 E HA -0.084 4.266 4.350 0.001 0.000 0.194 780 E C 0.102 176.398 176.600 -0.507 0.000 1.062 780 E CA 0.336 56.582 56.400 -0.257 0.000 0.867 780 E CB 0.327 29.818 29.700 -0.348 0.000 0.888 780 E HN 0.426 nan 8.360 nan 0.000 0.510 781 H N -0.930 118.159 119.070 0.031 0.000 3.124 781 H HA 0.169 4.726 4.556 0.001 0.000 0.250 781 H C 0.852 176.218 175.328 0.062 0.000 1.184 781 H CA -0.259 55.817 56.048 0.046 0.000 1.013 781 H CB 0.581 30.396 29.762 0.088 0.000 1.891 781 H HN 0.050 nan 8.280 nan 0.000 0.687 782 K N 0.812 121.249 120.400 0.061 0.000 2.148 782 K HA -0.220 4.101 4.320 0.001 0.000 0.213 782 K C 0.356 176.736 176.600 -0.367 0.000 1.050 782 K CA 2.406 58.543 56.287 -0.251 0.000 0.932 782 K CB 0.013 32.330 32.500 -0.304 0.000 0.717 782 K HN 0.324 nan 8.250 nan 0.000 0.462 783 D N -1.245 119.062 120.400 -0.154 0.000 2.340 783 D HA 0.028 4.668 4.640 0.001 0.000 0.217 783 D C 0.359 176.645 176.300 -0.023 0.000 1.081 783 D CA 0.366 54.293 54.000 -0.121 0.000 0.842 783 D CB 0.256 41.004 40.800 -0.087 0.000 0.934 783 D HN 0.273 nan 8.370 nan 0.000 0.511 784 N N -0.302 118.436 118.700 0.064 0.000 2.159 784 N HA 0.236 4.977 4.740 0.001 0.000 0.217 784 N C -0.448 175.137 175.510 0.124 0.000 1.223 784 N CA -0.105 53.005 53.050 0.101 0.000 0.896 784 N CB 1.349 39.939 38.487 0.171 0.000 1.064 784 N HN 0.050 nan 8.380 nan 0.000 0.518 785 I N 1.121 121.816 120.570 0.208 0.000 2.330 785 I HA 0.368 4.538 4.170 0.001 0.000 0.289 785 I C 0.817 177.017 176.117 0.138 0.000 1.001 785 I CA -0.802 60.651 61.300 0.254 0.000 1.193 785 I CB 1.326 39.657 38.000 0.551 0.000 1.345 785 I HN -0.045 nan 8.210 nan 0.000 0.461 786 G N 2.833 111.564 108.800 -0.116 0.000 2.537 786 G HA2 0.258 4.219 3.960 0.001 0.000 0.297 786 G HA3 0.258 4.219 3.960 0.001 0.000 0.297 786 G C 0.984 175.817 174.900 -0.111 0.000 1.310 786 G CA 0.061 45.089 45.100 -0.120 0.000 1.027 786 G HN 0.650 nan 8.290 nan 0.000 0.505 787 S N -1.122 114.533 115.700 -0.074 0.000 2.359 787 S HA -0.275 4.196 4.470 0.001 0.000 0.224 787 S C 2.152 176.693 174.600 -0.099 0.000 1.035 787 S CA 1.939 60.107 58.200 -0.053 0.000 1.018 787 S CB -0.663 62.535 63.200 -0.004 0.000 0.876 787 S HN 0.719 nan 8.310 nan 0.000 0.448 788 Q N 0.235 119.966 119.800 -0.115 0.000 2.084 788 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 788 Q C 1.966 177.898 176.000 -0.113 0.000 0.978 788 Q CA 1.634 57.384 55.803 -0.089 0.000 0.844 788 Q CB -0.464 28.246 28.738 -0.047 0.000 0.898 788 Q HN 0.830 nan 8.270 nan 0.000 0.426 789 Y N 0.201 120.218 120.300 -0.472 0.000 2.200 789 Y HA -0.218 4.332 4.550 0.001 0.000 0.290 789 Y C 2.234 177.316 175.900 -1.363 0.000 1.137 789 Y CA 0.541 58.075 58.100 -0.942 0.000 1.163 789 Y CB 0.072 37.938 38.460 -0.991 0.000 0.988 789 Y HN 0.151 nan 8.280 nan 0.000 0.518 790 L N -0.107 120.692 121.223 -0.707 0.000 1.989 790 L HA -0.304 4.037 4.340 0.001 0.000 0.211 790 L C 2.349 179.033 176.870 -0.311 0.000 1.071 790 L CA 1.323 55.891 54.840 -0.454 0.000 0.749 790 L CB -0.760 41.158 42.059 -0.236 0.000 0.890 790 L HN 0.292 nan 8.230 nan 0.000 0.431 791 L N -0.388 120.694 121.223 -0.235 0.000 2.079 791 L HA -0.225 4.115 4.340 0.001 0.000 0.210 791 L C 2.441 179.195 176.870 -0.192 0.000 1.081 791 L CA 0.989 55.734 54.840 -0.159 0.000 0.752 791 L CB -0.640 41.395 42.059 -0.040 0.000 0.896 791 L HN 0.403 nan 8.230 nan 0.000 0.433 792 N N -0.645 117.908 118.700 -0.244 0.000 2.106 792 N HA -0.188 4.552 4.740 0.001 0.000 0.188 792 N C 1.626 177.064 175.510 -0.120 0.000 1.029 792 N CA 1.248 54.177 53.050 -0.201 0.000 0.848 792 N CB -0.261 38.074 38.487 -0.253 0.000 1.007 792 N HN 0.347 nan 8.380 nan 0.000 0.423 793 W N 1.558 122.755 121.300 -0.171 0.000 2.325 793 W HA -0.117 4.543 4.660 0.000 0.000 0.299 793 W C 2.524 178.912 176.519 -0.217 0.000 1.215 793 W CA -0.096 57.135 57.345 -0.190 0.000 1.244 793 W CB -1.579 27.772 29.460 -0.182 0.000 1.140 793 W HN 0.106 nan 8.180 nan 0.000 0.523 794 C N -0.374 118.862 119.300 -0.106 0.000 2.413 794 C HA -0.180 4.280 4.460 0.001 0.000 0.276 794 C C 2.834 177.733 174.990 -0.152 0.000 1.236 794 C CA 1.192 60.000 59.018 -0.350 0.000 1.735 794 C CB -1.328 25.787 27.740 -1.041 0.000 2.031 794 C HN 0.118 nan 8.230 nan 0.000 0.474 795 V N 0.542 120.377 119.914 -0.131 0.000 2.220 795 V HA -0.327 3.794 4.120 0.001 0.000 0.246 795 V C 2.436 178.479 176.094 -0.085 0.000 1.049 795 V CA 2.217 64.505 62.300 -0.020 0.000 1.003 795 V CB -1.161 30.642 31.823 -0.033 0.000 0.634 795 V HN 0.588 nan 8.190 nan 0.000 0.444 796 Q N -0.501 119.187 119.800 -0.188 0.000 2.133 796 Q HA -0.225 4.116 4.340 0.001 0.000 0.208 796 Q C 2.223 178.068 176.000 -0.258 0.000 0.991 796 Q CA 2.181 57.722 55.803 -0.436 0.000 0.867 796 Q CB -0.349 28.128 28.738 -0.435 0.000 0.911 796 Q HN 0.632 nan 8.270 nan 0.000 0.417 797 I N 0.168 120.714 120.570 -0.041 0.000 2.394 797 I HA -0.234 3.936 4.170 0.001 0.000 0.251 797 I C 2.380 178.548 176.117 0.086 0.000 1.136 797 I CA 0.711 62.050 61.300 0.065 0.000 1.425 797 I CB -0.450 37.638 38.000 0.147 0.000 1.079 797 I HN 0.171 nan 8.210 nan 0.000 0.425 798 A N 0.858 123.754 122.820 0.126 0.000 1.877 798 A HA -0.266 4.055 4.320 0.001 0.000 0.216 798 A C 2.227 179.737 177.584 -0.123 0.000 1.186 798 A CA 2.041 54.050 52.037 -0.047 0.000 0.620 798 A CB -0.559 18.456 19.000 0.025 0.000 0.822 798 A HN 0.400 nan 8.150 nan 0.000 0.443 799 E N 0.228 120.374 120.200 -0.089 0.000 2.070 799 E HA -0.114 4.237 4.350 0.001 0.000 0.197 799 E C 1.980 178.554 176.600 -0.044 0.000 1.004 799 E CA 2.003 58.359 56.400 -0.074 0.000 0.805 799 E CB -0.989 28.636 29.700 -0.126 0.000 0.744 799 E HN 0.389 nan 8.360 nan 0.000 0.451 800 G N 0.201 108.975 108.800 -0.044 0.000 2.421 800 G HA2 -0.250 3.710 3.960 0.001 0.000 0.216 800 G HA3 -0.250 3.710 3.960 0.001 0.000 0.216 800 G C 1.523 176.380 174.900 -0.072 0.000 1.171 800 G CA 1.342 46.440 45.100 -0.002 0.000 0.775 800 G HN 0.193 nan 8.290 nan 0.000 0.543 801 M N 0.718 120.169 119.600 -0.248 0.000 2.108 801 M HA -0.073 4.408 4.480 0.001 0.000 0.261 801 M C 2.143 178.132 176.300 -0.519 0.000 1.066 801 M CA 1.004 55.977 55.300 -0.545 0.000 1.107 801 M CB -1.596 30.229 32.600 -1.291 0.000 1.356 801 M HN 0.433 nan 8.290 nan 0.000 0.406 802 N N -0.693 117.769 118.700 -0.398 0.000 2.104 802 N HA -0.247 4.494 4.740 0.001 0.000 0.190 802 N C 1.931 177.389 175.510 -0.086 0.000 1.024 802 N CA 1.250 54.208 53.050 -0.154 0.000 0.853 802 N CB -0.115 38.348 38.487 -0.041 0.000 1.008 802 N HN 0.329 nan 8.380 nan 0.000 0.424 803 Y N 1.523 121.737 120.300 -0.143 0.000 2.097 803 Y HA -0.174 4.377 4.550 0.001 0.000 0.282 803 Y C 2.091 177.911 175.900 -0.133 0.000 1.152 803 Y CA 1.488 59.520 58.100 -0.112 0.000 1.136 803 Y CB -0.414 37.988 38.460 -0.096 0.000 0.975 803 Y HN 0.064 nan 8.280 nan 0.000 0.498 804 L N 0.302 121.547 121.223 0.037 0.000 2.127 804 L HA -0.238 4.102 4.340 0.001 0.000 0.211 804 L C 2.573 179.392 176.870 -0.085 0.000 1.089 804 L CA 1.863 56.662 54.840 -0.067 0.000 0.757 804 L CB -0.530 41.484 42.059 -0.074 0.000 0.899 804 L HN 0.400 nan 8.230 nan 0.000 0.434 805 E N 0.099 120.235 120.200 -0.107 0.000 2.046 805 E HA -0.216 4.134 4.350 0.001 0.000 0.190 805 E C 1.536 177.964 176.600 -0.287 0.000 0.982 805 E CA 1.114 57.375 56.400 -0.233 0.000 0.800 805 E CB 0.158 29.726 29.700 -0.221 0.000 0.756 805 E HN 0.405 nan 8.360 nan 0.000 0.449 806 D N 0.221 120.466 120.400 -0.259 0.000 2.311 806 D HA -0.140 4.501 4.640 0.001 0.000 0.212 806 D C 1.013 177.164 176.300 -0.248 0.000 0.972 806 D CA 0.844 54.696 54.000 -0.247 0.000 0.887 806 D CB -0.068 40.573 40.800 -0.264 0.000 0.915 806 D HN 0.143 nan 8.370 nan 0.000 0.497 807 R N -0.326 120.007 120.500 -0.279 0.000 2.515 807 R HA 0.221 4.562 4.340 0.001 0.000 0.294 807 R C 0.751 177.024 176.300 -0.044 0.000 1.021 807 R CA 0.213 56.193 56.100 -0.200 0.000 1.081 807 R CB 0.138 30.258 30.300 -0.299 0.000 1.263 807 R HN -0.024 nan 8.270 nan 0.000 0.557 808 R N 0.982 121.484 120.500 0.004 0.000 3.484 808 R HA -0.183 4.158 4.340 0.001 0.000 0.260 808 R C -0.407 176.041 176.300 0.246 0.000 1.053 808 R CA 1.362 57.569 56.100 0.179 0.000 0.703 808 R CB -3.000 27.370 30.300 0.117 0.000 1.089 808 R HN 0.242 nan 8.270 nan 0.000 0.459 809 L N -0.213 121.167 121.223 0.261 0.000 2.333 809 L HA 0.722 5.062 4.340 0.001 0.000 0.280 809 L C 0.167 177.195 176.870 0.263 0.000 1.004 809 L CA -1.365 53.607 54.840 0.220 0.000 0.820 809 L CB 2.349 44.462 42.059 0.090 0.000 1.247 809 L HN 0.099 nan 8.230 nan 0.000 0.416 810 V N 2.390 122.426 119.914 0.203 0.000 2.472 810 V HA 0.188 4.308 4.120 0.001 0.000 0.290 810 V C 0.731 177.007 176.094 0.303 0.000 1.037 810 V CA -0.466 61.942 62.300 0.180 0.000 0.908 810 V CB 1.534 33.380 31.823 0.038 0.000 0.985 810 V HN 0.745 nan 8.190 nan 0.000 0.454 811 H N 4.481 123.699 119.070 0.248 0.000 2.294 811 H HA 0.070 4.627 4.556 0.001 0.000 0.306 811 H C 1.460 176.862 175.328 0.124 0.000 1.065 811 H CA 2.050 58.258 56.048 0.267 0.000 1.343 811 H CB 0.371 30.270 29.762 0.228 0.000 1.396 811 H HN 0.709 nan 8.280 nan 0.000 0.506 812 R N -0.975 119.747 120.500 0.369 0.000 3.653 812 R HA -0.153 4.188 4.340 0.001 0.000 0.485 812 R C -0.362 176.071 176.300 0.221 0.000 0.840 812 R CA 1.168 57.388 56.100 0.200 0.000 1.409 812 R CB -1.524 28.669 30.300 -0.177 0.000 2.089 812 R HN 0.345 nan 8.270 nan 0.000 0.482 813 D N 0.276 120.857 120.400 0.302 0.000 2.822 813 D HA 0.121 4.761 4.640 0.001 0.000 0.327 813 D C -0.703 175.503 176.300 -0.157 0.000 1.577 813 D CA -0.383 53.680 54.000 0.106 0.000 0.785 813 D CB 0.293 41.160 40.800 0.112 0.000 1.199 813 D HN 0.027 nan 8.370 nan 0.000 0.443 814 L N 1.765 122.823 121.223 -0.276 0.000 2.490 814 L HA 0.531 4.872 4.340 0.001 0.000 0.274 814 L C -0.377 176.430 176.870 -0.106 0.000 1.201 814 L CA 0.447 55.087 54.840 -0.333 0.000 0.869 814 L CB 0.398 42.395 42.059 -0.102 0.000 1.123 814 L HN 0.197 nan 8.230 nan 0.000 0.484 815 A N 3.629 126.359 122.820 -0.150 0.000 2.581 815 A HA 0.610 4.931 4.320 0.001 0.000 0.294 815 A C 0.450 177.971 177.584 -0.105 0.000 1.035 815 A CA -0.202 51.740 52.037 -0.157 0.000 0.684 815 A CB -0.170 18.375 19.000 -0.759 0.000 1.282 815 A HN 1.327 nan 8.150 nan 0.000 0.417 816 A N 0.930 123.764 122.820 0.023 0.000 1.997 816 A HA -0.192 4.129 4.320 0.001 0.000 0.221 816 A C 1.865 179.406 177.584 -0.072 0.000 1.172 816 A CA 2.191 54.226 52.037 -0.003 0.000 0.645 816 A CB -0.549 18.502 19.000 0.084 0.000 0.813 816 A HN 1.266 nan 8.150 nan 0.000 0.454 817 R N -0.563 119.861 120.500 -0.126 0.000 2.323 817 R HA 0.084 4.425 4.340 0.001 0.000 0.198 817 R C 0.017 176.215 176.300 -0.170 0.000 0.988 817 R CA 1.206 57.221 56.100 -0.142 0.000 1.041 817 R CB -0.534 29.653 30.300 -0.188 0.000 0.926 817 R HN 0.599 nan 8.270 nan 0.000 0.476 818 N N 0.576 119.176 118.700 -0.167 0.000 2.416 818 N HA 0.154 4.895 4.740 0.001 0.000 0.267 818 N C -1.478 173.976 175.510 -0.094 0.000 1.294 818 N CA -0.249 52.717 53.050 -0.140 0.000 0.891 818 N CB 1.812 40.214 38.487 -0.142 0.000 1.238 818 N HN -0.085 nan 8.380 nan 0.000 0.508 819 V N 2.254 122.104 119.914 -0.106 0.000 2.419 819 V HA 0.374 4.494 4.120 0.001 0.000 0.287 819 V C -0.056 175.958 176.094 -0.134 0.000 1.017 819 V CA -0.622 61.614 62.300 -0.107 0.000 0.844 819 V CB 1.675 33.418 31.823 -0.133 0.000 1.011 819 V HN 0.170 nan 8.190 nan 0.000 0.429 820 L N 4.243 125.402 121.223 -0.106 0.000 2.399 820 L HA 0.621 4.962 4.340 0.001 0.000 0.266 820 L C -0.235 176.555 176.870 -0.135 0.000 1.114 820 L CA -0.904 53.878 54.840 -0.097 0.000 0.804 820 L CB 1.616 43.635 42.059 -0.066 0.000 1.146 820 L HN 0.326 nan 8.230 nan 0.000 0.451 821 V N 1.757 121.603 119.914 -0.114 0.000 2.350 821 V HA 0.140 4.261 4.120 0.001 0.000 0.276 821 V C 0.822 176.884 176.094 -0.053 0.000 1.028 821 V CA -0.493 61.694 62.300 -0.187 0.000 0.860 821 V CB 1.094 32.754 31.823 -0.272 0.000 0.990 821 V HN 0.787 nan 8.190 nan 0.000 0.453 822 K N 3.301 123.615 120.400 -0.143 0.000 2.186 822 K HA 0.076 4.397 4.320 0.001 0.000 0.202 822 K C 0.703 177.251 176.600 -0.088 0.000 1.052 822 K CA 1.342 57.554 56.287 -0.126 0.000 0.965 822 K CB 0.426 32.681 32.500 -0.407 0.000 0.746 822 K HN 0.884 nan 8.250 nan 0.000 0.457 823 T N -4.042 110.336 114.554 -0.293 0.000 2.786 823 T HA 0.259 4.609 4.350 0.001 0.000 0.316 823 T C -2.729 171.638 174.700 -0.555 0.000 1.503 823 T CA -1.376 60.433 62.100 -0.485 0.000 1.019 823 T CB 1.536 70.305 68.868 -0.165 0.000 1.415 823 T HN -0.257 nan 8.240 nan 0.000 0.496 824 P HA 0.069 nan 4.420 nan 0.000 0.234 824 P C 0.520 177.658 177.300 -0.269 0.000 1.162 824 P CA 0.941 63.811 63.100 -0.383 0.000 0.759 824 P CB 0.045 31.643 31.700 -0.170 0.000 0.813 825 Q N -2.413 117.258 119.800 -0.216 0.000 2.084 825 Q HA 0.166 4.507 4.340 0.001 0.000 0.230 825 Q C -0.481 175.554 176.000 0.058 0.000 0.806 825 Q CA -0.096 55.607 55.803 -0.167 0.000 1.083 825 Q CB 0.469 29.045 28.738 -0.269 0.000 1.208 825 Q HN 0.338 nan 8.270 nan 0.000 0.462 826 H N -0.250 118.797 119.070 -0.038 0.000 3.240 826 H HA 0.413 4.969 4.556 0.001 0.000 0.329 826 H C -1.363 173.936 175.328 -0.049 0.000 1.024 826 H CA -0.905 55.154 56.048 0.017 0.000 1.487 826 H CB 1.131 30.874 29.762 -0.032 0.000 1.909 826 H HN 0.050 nan 8.280 nan 0.000 0.465 827 V N 2.239 122.346 119.914 0.323 0.000 3.046 827 V HA 0.727 4.848 4.120 0.001 0.000 0.316 827 V C -1.035 175.197 176.094 0.231 0.000 1.104 827 V CA -0.954 61.393 62.300 0.079 0.000 1.006 827 V CB 2.014 33.718 31.823 -0.198 0.000 1.058 827 V HN 0.839 nan 8.190 nan 0.000 0.440 828 K N 1.898 122.338 120.400 0.066 0.000 2.542 828 K HA 0.653 4.973 4.320 0.001 0.000 0.259 828 K C -1.330 175.284 176.600 0.022 0.000 0.932 828 K CA -0.909 55.427 56.287 0.083 0.000 0.820 828 K CB 2.394 34.924 32.500 0.050 0.000 1.345 828 K HN 0.665 nan 8.250 nan 0.000 0.432 829 I N 2.174 122.773 120.570 0.049 0.000 2.618 829 I HA 0.039 4.209 4.170 0.001 0.000 0.284 829 I C 0.469 176.638 176.117 0.087 0.000 1.146 829 I CA 0.347 61.687 61.300 0.066 0.000 1.425 829 I CB 1.112 39.176 38.000 0.106 0.000 1.383 829 I HN 0.728 nan 8.210 nan 0.000 0.562 830 T N 2.774 117.386 114.554 0.097 0.000 2.888 830 T HA 0.265 4.615 4.350 0.001 0.000 0.288 830 T C 0.067 174.840 174.700 0.121 0.000 1.063 830 T CA -0.236 61.904 62.100 0.067 0.000 1.010 830 T CB 1.193 70.045 68.868 -0.027 0.000 1.214 830 T HN 0.763 nan 8.240 nan 0.000 0.533 831 D N -0.508 119.896 120.400 0.007 0.000 3.028 831 D HA -0.162 4.478 4.640 0.001 0.000 0.207 831 D C -0.206 176.008 176.300 -0.143 0.000 1.100 831 D CA 0.791 54.754 54.000 -0.061 0.000 0.995 831 D CB -1.559 39.211 40.800 -0.051 0.000 1.108 831 D HN 0.476 nan 8.370 nan 0.000 0.421 832 F N 1.057 120.843 119.950 -0.272 0.000 2.623 832 F HA 0.294 4.822 4.527 0.001 0.000 0.383 832 F C 1.688 177.312 175.800 -0.293 0.000 1.077 832 F CA 1.740 59.446 58.000 -0.491 0.000 1.268 832 F CB 0.347 39.160 39.000 -0.311 0.000 1.053 832 F HN 0.212 nan 8.300 nan 0.000 0.571 833 G N 4.939 112.919 108.800 -1.366 0.000 2.199 833 G HA2 -0.327 3.634 3.960 0.001 0.000 0.254 833 G HA3 -0.327 3.634 3.960 0.001 0.000 0.254 833 G C 1.035 175.624 174.900 -0.519 0.000 0.982 833 G CA 0.349 44.802 45.100 -1.078 0.000 0.632 833 G HN 0.751 nan 8.290 nan 0.000 0.529 834 L N 0.458 121.452 121.223 -0.382 0.000 1.932 834 L HA 0.049 4.390 4.340 0.001 0.000 0.217 834 L C 3.350 180.104 176.870 -0.194 0.000 1.077 834 L CA 2.450 57.151 54.840 -0.231 0.000 0.765 834 L CB -1.066 40.893 42.059 -0.167 0.000 0.888 834 L HN 0.519 nan 8.230 nan 0.000 0.433 835 A N 0.132 122.848 122.820 -0.173 0.000 1.970 835 A HA -0.447 3.874 4.320 0.001 0.000 0.227 835 A C 2.481 179.968 177.584 -0.162 0.000 1.568 835 A CA 3.930 55.877 52.037 -0.149 0.000 0.813 835 A CB -1.562 17.337 19.000 -0.170 0.000 0.833 835 A HN 0.419 nan 8.150 nan 0.000 0.492 836 K N -0.732 119.548 120.400 -0.199 0.000 2.056 836 K HA -0.296 4.024 4.320 0.001 0.000 0.225 836 K C 2.197 178.711 176.600 -0.142 0.000 1.053 836 K CA 2.637 58.820 56.287 -0.174 0.000 0.966 836 K CB -1.675 30.706 32.500 -0.199 0.000 0.735 836 K HN 0.928 nan 8.250 nan 0.000 0.455 837 L N 0.006 121.131 121.223 -0.163 0.000 1.997 837 L HA -0.284 4.056 4.340 0.001 0.000 0.227 837 L C 2.712 179.524 176.870 -0.097 0.000 1.087 837 L CA 2.504 57.265 54.840 -0.132 0.000 0.797 837 L CB -0.224 41.748 42.059 -0.145 0.000 0.902 837 L HN 0.589 nan 8.230 nan 0.000 0.441 838 L N -1.324 119.846 121.223 -0.088 0.000 1.932 838 L HA 0.216 4.556 4.340 0.001 0.000 0.213 838 L C 1.202 178.039 176.870 -0.056 0.000 1.108 838 L CA 0.746 55.550 54.840 -0.062 0.000 0.778 838 L CB -1.205 40.825 42.059 -0.048 0.000 0.891 838 L HN 0.568 nan 8.230 nan 0.000 0.436 852 V N 1.742 121.698 119.914 0.070 0.000 2.709 852 V HA 0.754 4.874 4.120 0.001 0.000 0.308 852 V C -2.098 174.074 176.094 0.129 0.000 1.062 852 V CA -1.708 60.648 62.300 0.093 0.000 0.901 852 V CB 1.679 33.560 31.823 0.096 0.000 1.003 852 V HN 0.793 nan 8.190 nan 0.000 0.425 853 P HA 0.140 nan 4.420 nan 0.000 0.246 853 P C 1.245 178.742 177.300 0.329 0.000 1.675 853 P CA -0.127 63.137 63.100 0.274 0.000 0.908 853 P CB 0.114 31.940 31.700 0.210 0.000 1.890 854 I N 1.066 121.761 120.570 0.208 0.000 2.113 854 I HA -0.280 3.890 4.170 0.001 0.000 0.242 854 I C 1.922 178.112 176.117 0.122 0.000 1.057 854 I CA 1.771 63.141 61.300 0.116 0.000 1.314 854 I CB -1.246 36.781 38.000 0.045 0.000 1.022 854 I HN 0.244 nan 8.210 nan 0.000 0.408 855 K N -1.171 119.329 120.400 0.167 0.000 2.574 855 K HA -0.157 4.164 4.320 0.001 0.000 0.193 855 K C 1.635 178.202 176.600 -0.055 0.000 1.035 855 K CA 0.638 56.953 56.287 0.048 0.000 0.982 855 K CB -0.010 32.463 32.500 -0.045 0.000 0.795 855 K HN 0.498 nan 8.250 nan 0.000 0.491 856 W N 0.167 121.569 121.300 0.169 0.000 2.868 856 W HA 0.252 4.912 4.660 0.001 0.000 0.320 856 W C 0.290 176.935 176.519 0.210 0.000 1.076 856 W CA -0.370 57.108 57.345 0.221 0.000 1.576 856 W CB 0.346 29.914 29.460 0.180 0.000 1.030 856 W HN -0.019 nan 8.180 nan 0.000 0.558 857 M N 0.505 120.248 119.600 0.239 0.000 2.247 857 M HA 0.405 4.886 4.480 0.001 0.000 0.326 857 M C 0.554 176.539 176.300 -0.526 0.000 1.134 857 M CA -0.041 55.251 55.300 -0.013 0.000 1.136 857 M CB 0.967 33.557 32.600 -0.016 0.000 1.454 857 M HN -0.274 nan 8.290 nan 0.000 0.467 858 A N 1.278 123.618 122.820 -0.801 0.000 2.286 858 A HA 0.381 4.701 4.320 0.001 0.000 0.286 858 A C 0.670 177.665 177.584 -0.982 0.000 1.097 858 A CA -0.666 50.389 52.037 -1.638 0.000 0.821 858 A CB 0.437 18.875 19.000 -0.936 0.000 1.076 858 A HN 0.920 nan 8.150 nan 0.000 0.490 859 L N 0.843 121.454 121.223 -1.019 0.000 2.021 859 L HA -0.227 4.114 4.340 0.001 0.000 0.215 859 L C 2.659 179.331 176.870 -0.330 0.000 1.074 859 L CA 2.928 57.477 54.840 -0.487 0.000 0.760 859 L CB -0.734 41.150 42.059 -0.291 0.000 0.889 859 L HN 0.907 nan 8.230 nan 0.000 0.433 860 E N -1.434 118.604 120.200 -0.270 0.000 2.153 860 E HA -0.172 4.179 4.350 0.001 0.000 0.194 860 E C 1.905 178.369 176.600 -0.225 0.000 0.988 860 E CA 1.552 57.870 56.400 -0.137 0.000 0.811 860 E CB -0.676 28.980 29.700 -0.074 0.000 0.746 860 E HN 0.554 nan 8.360 nan 0.000 0.466 861 S N 1.540 117.012 115.700 -0.381 0.000 2.345 861 S HA -0.046 4.425 4.470 0.001 0.000 0.220 861 S C 2.216 176.601 174.600 -0.358 0.000 1.031 861 S CA 1.159 59.026 58.200 -0.555 0.000 0.996 861 S CB -0.332 62.477 63.200 -0.651 0.000 0.882 861 S HN 0.226 nan 8.310 nan 0.000 0.445 862 I N 1.581 121.970 120.570 -0.301 0.000 2.127 862 I HA -0.227 3.943 4.170 0.001 0.000 0.241 862 I C 2.157 178.141 176.117 -0.221 0.000 1.075 862 I CA 1.385 62.555 61.300 -0.217 0.000 1.334 862 I CB -0.482 37.383 38.000 -0.224 0.000 1.040 862 I HN 0.237 nan 8.210 nan 0.000 0.405 863 L N -0.611 120.434 121.223 -0.296 0.000 2.044 863 L HA -0.163 4.177 4.340 0.001 0.000 0.205 863 L C 1.996 178.540 176.870 -0.544 0.000 1.075 863 L CA 1.220 55.794 54.840 -0.443 0.000 0.747 863 L CB -0.635 41.075 42.059 -0.582 0.000 0.903 863 L HN 0.388 nan 8.230 nan 0.000 0.435 864 H N -0.579 118.422 119.070 -0.115 0.000 2.784 864 H HA 0.281 4.837 4.556 0.001 0.000 0.273 864 H C 0.650 175.927 175.328 -0.085 0.000 1.112 864 H CA 0.591 56.588 56.048 -0.085 0.000 1.162 864 H CB 0.449 30.165 29.762 -0.077 0.000 1.586 864 H HN 0.256 nan 8.280 nan 0.000 0.548 865 R N 1.078 121.541 120.500 -0.061 0.000 3.209 865 R HA -0.150 4.191 4.340 0.001 0.000 0.252 865 R C -0.463 175.789 176.300 -0.081 0.000 0.958 865 R CA 1.027 57.097 56.100 -0.050 0.000 0.651 865 R CB -3.462 26.899 30.300 0.101 0.000 1.142 865 R HN 0.387 nan 8.270 nan 0.000 0.441 866 I N 0.399 120.789 120.570 -0.300 0.000 2.378 866 I HA 0.682 4.852 4.170 0.001 0.000 0.291 866 I C -0.206 175.651 176.117 -0.433 0.000 0.992 866 I CA -1.414 59.773 61.300 -0.189 0.000 1.154 866 I CB 1.884 39.827 38.000 -0.096 0.000 1.315 866 I HN 0.381 nan 8.210 nan 0.000 0.448 867 Y N 3.731 124.037 120.300 0.010 0.000 2.391 867 Y HA 0.603 5.153 4.550 0.001 0.000 0.341 867 Y C 0.327 176.220 175.900 -0.011 0.000 0.965 867 Y CA -0.636 57.472 58.100 0.015 0.000 1.067 867 Y CB 2.334 40.810 38.460 0.026 0.000 1.199 867 Y HN 0.570 nan 8.280 nan 0.000 0.450 868 T N -2.999 111.631 114.554 0.126 0.000 2.792 868 T HA 0.246 4.597 4.350 0.001 0.000 0.303 868 T C 0.311 175.040 174.700 0.048 0.000 1.310 868 T CA -0.806 61.296 62.100 0.003 0.000 1.007 868 T CB 1.111 69.997 68.868 0.031 0.000 1.335 868 T HN 0.682 nan 8.240 nan 0.000 0.504 869 H N 0.225 119.418 119.070 0.205 0.000 2.426 869 H HA -0.076 4.481 4.556 0.001 0.000 0.298 869 H C 1.960 177.418 175.328 0.217 0.000 1.107 869 H CA 1.814 58.023 56.048 0.269 0.000 1.298 869 H CB 0.067 29.964 29.762 0.224 0.000 1.377 869 H HN 0.468 nan 8.280 nan 0.000 0.519 870 Q N 0.404 120.338 119.800 0.223 0.000 2.096 870 Q HA -0.067 4.273 4.340 0.001 0.000 0.197 870 Q C 2.594 178.707 176.000 0.189 0.000 0.964 870 Q CA 1.257 57.140 55.803 0.133 0.000 0.838 870 Q CB -0.338 28.463 28.738 0.105 0.000 0.906 870 Q HN 0.568 nan 8.270 nan 0.000 0.444 871 S N 0.890 116.702 115.700 0.187 0.000 2.382 871 S HA -0.157 4.313 4.470 0.001 0.000 0.228 871 S C 1.391 176.192 174.600 0.334 0.000 1.027 871 S CA 1.380 59.696 58.200 0.195 0.000 0.991 871 S CB -0.201 63.048 63.200 0.081 0.000 0.823 871 S HN 0.151 nan 8.310 nan 0.000 0.469 872 D N 1.636 122.257 120.400 0.369 0.000 2.117 872 D HA -0.027 4.613 4.640 0.001 0.000 0.197 872 D C 2.055 178.689 176.300 0.555 0.000 0.987 872 D CA 1.010 55.308 54.000 0.497 0.000 0.829 872 D CB -0.615 40.547 40.800 0.603 0.000 0.961 872 D HN 0.341 nan 8.370 nan 0.000 0.460 873 V N 0.762 120.848 119.914 0.287 0.000 2.469 873 V HA -0.215 3.905 4.120 0.001 0.000 0.251 873 V C 2.110 178.392 176.094 0.314 0.000 1.064 873 V CA 1.214 63.506 62.300 -0.013 0.000 1.066 873 V CB -0.483 31.159 31.823 -0.302 0.000 0.667 873 V HN 0.409 nan 8.190 nan 0.000 0.461 874 W N 1.220 122.654 121.300 0.224 0.000 2.355 874 W HA -0.169 4.491 4.660 0.001 0.000 0.309 874 W C 2.516 179.315 176.519 0.466 0.000 1.206 874 W CA 1.997 59.549 57.345 0.346 0.000 1.284 874 W CB -0.516 29.119 29.460 0.293 0.000 1.145 874 W HN 0.349 nan 8.180 nan 0.000 0.502 875 S N 0.141 116.313 115.700 0.786 0.000 2.356 875 S HA -0.286 4.184 4.470 0.001 0.000 0.223 875 S C 1.538 176.497 174.600 0.599 0.000 1.032 875 S CA 1.666 60.282 58.200 0.692 0.000 1.005 875 S CB -1.401 62.127 63.200 0.547 0.000 0.867 875 S HN 0.403 nan 8.310 nan 0.000 0.449 876 Y N 2.749 123.312 120.300 0.439 0.000 2.181 876 Y HA -0.252 4.299 4.550 0.001 0.000 0.284 876 Y C 2.267 178.357 175.900 0.317 0.000 1.179 876 Y CA 1.359 59.679 58.100 0.367 0.000 1.179 876 Y CB -0.974 37.758 38.460 0.454 0.000 0.973 876 Y HN 0.213 nan 8.280 nan 0.000 0.519 877 G N -0.370 108.666 108.800 0.394 0.000 2.511 877 G HA2 -0.268 3.692 3.960 0.001 0.000 0.216 877 G HA3 -0.268 3.692 3.960 0.001 0.000 0.216 877 G C 1.689 176.869 174.900 0.466 0.000 1.218 877 G CA 1.918 47.152 45.100 0.223 0.000 0.788 877 G HN 0.365 nan 8.290 nan 0.000 0.560 878 V N 1.156 121.454 119.914 0.640 0.000 2.231 878 V HA -0.267 3.854 4.120 0.001 0.000 0.250 878 V C 3.123 179.472 176.094 0.426 0.000 1.058 878 V CA 2.622 65.169 62.300 0.412 0.000 1.022 878 V CB -1.435 30.463 31.823 0.125 0.000 0.640 878 V HN 0.440 nan 8.190 nan 0.000 0.445 879 T N 0.308 115.106 114.554 0.406 0.000 2.620 879 T HA -0.258 4.092 4.350 0.001 0.000 0.267 879 T C 1.886 176.650 174.700 0.106 0.000 1.044 879 T CA 2.073 64.334 62.100 0.268 0.000 1.161 879 T CB -0.547 68.396 68.868 0.125 0.000 0.862 879 T HN 0.290 nan 8.240 nan 0.000 0.438 880 V N -0.338 119.546 119.914 -0.050 0.000 2.469 880 V HA -0.169 3.951 4.120 0.001 0.000 0.251 880 V C 1.967 178.111 176.094 0.083 0.000 1.064 880 V CA 1.584 63.818 62.300 -0.110 0.000 1.066 880 V CB -0.696 30.995 31.823 -0.220 0.000 0.667 880 V HN 0.612 nan 8.190 nan 0.000 0.461 881 W N 1.224 122.564 121.300 0.067 0.000 2.379 881 W HA -0.138 4.523 4.660 0.002 0.000 0.307 881 W C 2.407 178.950 176.519 0.041 0.000 1.200 881 W CA 1.918 59.325 57.345 0.104 0.000 1.297 881 W CB -0.202 29.366 29.460 0.181 0.000 1.140 881 W HN 0.294 nan 8.180 nan 0.000 0.507 882 E N 0.196 120.507 120.200 0.184 0.000 2.048 882 E HA -0.314 4.036 4.350 0.001 0.000 0.202 882 E C 2.181 178.705 176.600 -0.127 0.000 1.021 882 E CA 2.226 58.644 56.400 0.029 0.000 0.825 882 E CB -0.986 28.851 29.700 0.227 0.000 0.756 882 E HN 0.338 nan 8.360 nan 0.000 0.454 883 L N 0.319 121.498 121.223 -0.074 0.000 1.971 883 L HA -0.240 4.101 4.340 0.001 0.000 0.215 883 L C 2.680 179.338 176.870 -0.353 0.000 1.072 883 L CA 1.001 55.766 54.840 -0.125 0.000 0.758 883 L CB -0.563 41.472 42.059 -0.040 0.000 0.889 883 L HN 0.239 nan 8.230 nan 0.000 0.433 884 M N -0.231 119.170 119.600 -0.331 0.000 2.346 884 M HA -0.121 4.359 4.480 0.001 0.000 0.263 884 M C 1.820 177.808 176.300 -0.521 0.000 1.064 884 M CA 1.821 56.874 55.300 -0.411 0.000 1.083 884 M CB -1.502 30.978 32.600 -0.200 0.000 1.399 884 M HN 0.460 nan 8.290 nan 0.000 0.435 885 T N -3.873 110.355 114.554 -0.543 0.000 3.258 885 T HA 0.268 4.618 4.350 0.001 0.000 0.263 885 T C 0.237 174.876 174.700 -0.102 0.000 0.983 885 T CA -0.597 61.260 62.100 -0.405 0.000 0.907 885 T CB -1.128 67.240 68.868 -0.833 0.000 1.096 885 T HN 0.200 nan 8.240 nan 0.000 0.556 886 F N 1.680 121.567 119.950 -0.106 0.000 2.925 886 F HA -0.125 4.403 4.527 0.002 0.000 0.239 886 F C 1.557 177.353 175.800 -0.007 0.000 1.009 886 F CA 1.139 59.135 58.000 -0.007 0.000 0.847 886 F CB -2.049 36.962 39.000 0.017 0.000 0.719 886 F HN 0.697 nan 8.300 nan 0.000 0.826 887 G N -1.274 107.568 108.800 0.070 0.000 2.159 887 G HA2 -0.230 3.731 3.960 0.001 0.000 0.227 887 G HA3 -0.230 3.731 3.960 0.001 0.000 0.227 887 G C 0.317 175.252 174.900 0.059 0.000 0.986 887 G CA -0.079 45.072 45.100 0.086 0.000 0.651 887 G HN 0.630 nan 8.290 nan 0.000 0.523 888 S N 0.750 116.424 115.700 -0.042 0.000 2.566 888 S HA 0.515 4.986 4.470 0.001 0.000 0.280 888 S C 0.752 175.414 174.600 0.104 0.000 1.343 888 S CA 0.653 58.836 58.200 -0.027 0.000 1.036 888 S CB 1.043 64.129 63.200 -0.189 0.000 0.866 888 S HN 1.313 nan 8.310 nan 0.000 0.526 889 K N 3.833 124.335 120.400 0.170 0.000 2.312 889 K HA 0.396 4.716 4.320 0.001 0.000 0.287 889 K C -2.409 174.335 176.600 0.239 0.000 1.062 889 K CA -2.223 54.194 56.287 0.218 0.000 0.934 889 K CB -0.777 31.827 32.500 0.173 0.000 1.027 889 K HN 0.561 nan 8.250 nan 0.000 0.478 890 P HA -0.017 nan 4.420 nan 0.000 0.266 890 P C -0.641 176.471 177.300 -0.313 0.000 1.195 890 P CA 0.401 63.304 63.100 -0.328 0.000 0.768 890 P CB -0.067 31.176 31.700 -0.763 0.000 0.838 891 Y N -1.534 118.598 120.300 -0.280 0.000 3.007 891 Y HA -0.264 4.287 4.550 0.001 0.000 0.212 891 Y C 0.921 176.778 175.900 -0.072 0.000 1.180 891 Y CA 0.202 58.187 58.100 -0.191 0.000 1.076 891 Y CB -2.111 36.210 38.460 -0.232 0.000 1.254 891 Y HN 0.396 nan 8.280 nan 0.000 0.534 892 D N 0.627 121.074 120.400 0.078 0.000 2.487 892 D HA 0.282 4.923 4.640 0.001 0.000 0.243 892 D C 1.208 177.557 176.300 0.081 0.000 1.154 892 D CA 2.142 56.197 54.000 0.092 0.000 0.876 892 D CB 0.686 41.548 40.800 0.102 0.000 1.161 892 D HN 0.605 nan 8.370 nan 0.000 0.478 893 G N 3.999 112.842 108.800 0.072 0.000 3.400 893 G HA2 -0.266 3.695 3.960 0.001 0.000 0.209 893 G HA3 -0.266 3.695 3.960 0.001 0.000 0.209 893 G C 0.652 175.578 174.900 0.043 0.000 1.411 893 G CA -0.062 45.070 45.100 0.054 0.000 0.917 893 G HN 0.614 nan 8.290 nan 0.000 0.570 894 I N 4.511 125.106 120.570 0.043 0.000 3.022 894 I HA 0.141 4.311 4.170 0.001 0.000 0.290 894 I C -1.677 174.442 176.117 0.004 0.000 1.212 894 I CA -0.882 60.426 61.300 0.012 0.000 1.377 894 I CB 0.146 38.141 38.000 -0.008 0.000 1.417 894 I HN 0.075 nan 8.210 nan 0.000 0.540 895 P HA -0.121 nan 4.420 nan 0.000 0.264 895 P C 0.611 177.900 177.300 -0.017 0.000 1.179 895 P CA 0.227 63.327 63.100 0.001 0.000 0.763 895 P CB 0.778 32.475 31.700 -0.005 0.000 0.806 896 A N 3.387 126.206 122.820 -0.001 0.000 1.873 896 A HA -0.243 4.078 4.320 0.001 0.000 0.218 896 A C 2.152 179.709 177.584 -0.045 0.000 1.193 896 A CA 2.529 54.559 52.037 -0.012 0.000 0.629 896 A CB -1.836 17.178 19.000 0.024 0.000 0.826 896 A HN 0.627 nan 8.150 nan 0.000 0.447 897 S N -0.674 115.006 115.700 -0.033 0.000 2.465 897 S HA -0.015 4.456 4.470 0.001 0.000 0.241 897 S C 1.495 176.056 174.600 -0.065 0.000 1.000 897 S CA 1.592 59.765 58.200 -0.045 0.000 0.964 897 S CB -0.702 62.480 63.200 -0.030 0.000 0.763 897 S HN 0.914 nan 8.310 nan 0.000 0.512 898 E N 0.973 121.130 120.200 -0.072 0.000 2.479 898 E HA 0.323 4.673 4.350 0.001 0.000 0.193 898 E C 1.576 178.093 176.600 -0.138 0.000 1.049 898 E CA 0.382 56.730 56.400 -0.087 0.000 0.870 898 E CB -0.573 29.086 29.700 -0.069 0.000 0.944 898 E HN 0.543 nan 8.360 nan 0.000 0.492 899 I N 1.698 122.166 120.570 -0.171 0.000 2.193 899 I HA -0.194 3.977 4.170 0.001 0.000 0.240 899 I C 2.911 178.887 176.117 -0.234 0.000 1.084 899 I CA 1.968 63.105 61.300 -0.272 0.000 1.365 899 I CB -1.154 36.672 38.000 -0.290 0.000 1.064 899 I HN 0.474 nan 8.210 nan 0.000 0.410 900 S N 1.173 116.768 115.700 -0.175 0.000 2.380 900 S HA -0.220 4.250 4.470 0.001 0.000 0.229 900 S C 2.122 176.647 174.600 -0.126 0.000 1.043 900 S CA 1.967 60.075 58.200 -0.154 0.000 1.038 900 S CB -0.900 62.216 63.200 -0.140 0.000 0.872 900 S HN 0.465 nan 8.310 nan 0.000 0.456 901 S N 3.501 119.133 115.700 -0.114 0.000 2.338 901 S HA -0.016 4.455 4.470 0.001 0.000 0.218 901 S C 2.095 176.643 174.600 -0.086 0.000 1.032 901 S CA 1.340 59.487 58.200 -0.087 0.000 0.999 901 S CB -0.975 62.179 63.200 -0.076 0.000 0.905 901 S HN 0.831 nan 8.310 nan 0.000 0.439 902 I N -0.129 120.372 120.570 -0.116 0.000 2.454 902 I HA -0.113 4.057 4.170 0.001 0.000 0.254 902 I C 2.121 178.176 176.117 -0.104 0.000 1.156 902 I CA 1.238 62.471 61.300 -0.112 0.000 1.433 902 I CB -0.289 37.617 38.000 -0.156 0.000 1.082 902 I HN 0.110 nan 8.210 nan 0.000 0.432 903 L N 1.557 122.704 121.223 -0.127 0.000 2.056 903 L HA -0.123 4.217 4.340 0.001 0.000 0.207 903 L C 2.529 179.401 176.870 0.003 0.000 1.078 903 L CA 1.863 56.666 54.840 -0.062 0.000 0.749 903 L CB -0.866 41.152 42.059 -0.069 0.000 0.901 903 L HN 0.321 nan 8.230 nan 0.000 0.433 904 E N -0.743 119.444 120.200 -0.020 0.000 2.208 904 E HA -0.163 4.188 4.350 0.001 0.000 0.193 904 E C 2.034 178.636 176.600 0.003 0.000 0.988 904 E CA 1.056 57.455 56.400 -0.001 0.000 0.828 904 E CB -0.147 29.541 29.700 -0.021 0.000 0.763 904 E HN 0.509 nan 8.360 nan 0.000 0.478 905 K N 0.647 121.041 120.400 -0.011 0.000 2.555 905 K HA 0.068 4.388 4.320 0.001 0.000 0.193 905 K C 1.444 178.048 176.600 0.007 0.000 1.032 905 K CA 0.963 57.246 56.287 -0.006 0.000 1.004 905 K CB -0.670 31.819 32.500 -0.018 0.000 0.804 905 K HN 0.337 nan 8.250 nan 0.000 0.496 906 G N -0.096 108.715 108.800 0.018 0.000 2.179 906 G HA2 -0.164 3.796 3.960 0.001 0.000 0.220 906 G HA3 -0.164 3.796 3.960 0.001 0.000 0.220 906 G C -0.151 174.769 174.900 0.034 0.000 0.990 906 G CA 0.066 45.185 45.100 0.032 0.000 0.646 906 G HN 0.479 nan 8.290 nan 0.000 0.517 907 E N 0.677 120.884 120.200 0.012 0.000 2.383 907 E HA 0.595 4.946 4.350 0.001 0.000 0.264 907 E C 0.796 177.404 176.600 0.013 0.000 1.050 907 E CA 0.214 56.618 56.400 0.007 0.000 0.896 907 E CB 0.855 30.532 29.700 -0.039 0.000 0.982 907 E HN 0.415 nan 8.360 nan 0.000 0.424 908 R N 0.888 121.411 120.500 0.038 0.000 2.752 908 R HA 0.413 4.753 4.340 0.001 0.000 0.271 908 R C -0.288 175.959 176.300 -0.088 0.000 1.026 908 R CA -0.925 55.160 56.100 -0.025 0.000 0.901 908 R CB 0.527 30.884 30.300 0.095 0.000 1.243 908 R HN 0.367 nan 8.270 nan 0.000 0.463 909 L N 3.525 124.440 121.223 -0.514 0.000 2.461 909 L HA 0.234 4.575 4.340 0.001 0.000 0.272 909 L C -1.561 175.270 176.870 -0.065 0.000 1.197 909 L CA -1.300 53.095 54.840 -0.742 0.000 0.836 909 L CB 0.233 41.174 42.059 -1.865 0.000 1.105 909 L HN 0.264 nan 8.230 nan 0.000 0.477 910 P HA -0.016 nan 4.420 nan 0.000 0.274 910 P C -1.117 176.312 177.300 0.214 0.000 1.231 910 P CA -0.578 62.633 63.100 0.186 0.000 0.790 910 P CB 0.689 32.478 31.700 0.147 0.000 0.951 911 Q N 2.554 122.103 119.800 -0.418 0.000 2.244 911 Q HA 0.105 4.445 4.340 0.001 0.000 0.278 911 Q C -1.972 173.932 176.000 -0.160 0.000 1.093 911 Q CA -1.371 53.920 55.803 -0.853 0.000 0.916 911 Q CB -0.304 27.736 28.738 -1.164 0.000 1.159 911 Q HN 0.284 nan 8.270 nan 0.000 0.384 912 P HA -0.004 nan 4.420 nan 0.000 0.266 912 P C -2.219 175.062 177.300 -0.032 0.000 1.195 912 P CA -0.903 62.181 63.100 -0.026 0.000 0.768 912 P CB 0.531 32.171 31.700 -0.101 0.000 0.838 913 P HA -0.180 nan 4.420 nan 0.000 0.216 913 P C 1.136 178.450 177.300 0.023 0.000 1.150 913 P CA 1.392 64.495 63.100 0.005 0.000 0.843 913 P CB -0.419 31.296 31.700 0.025 0.000 0.787 914 I N -5.089 115.510 120.570 0.047 0.000 3.564 914 I HA 0.076 4.246 4.170 0.001 0.000 0.294 914 I C 0.102 176.247 176.117 0.047 0.000 1.289 914 I CA 0.077 61.416 61.300 0.064 0.000 1.325 914 I CB -0.863 37.208 38.000 0.119 0.000 1.039 914 I HN -0.203 nan 8.210 nan 0.000 0.474 915 C N 2.937 122.260 119.300 0.039 0.000 2.435 915 C HA 0.449 4.910 4.460 0.001 0.000 0.375 915 C C 1.422 176.451 174.990 0.065 0.000 1.281 915 C CA -0.393 58.669 59.018 0.073 0.000 1.963 915 C CB 0.474 28.284 27.740 0.116 0.000 2.490 915 C HN 0.577 nan 8.230 nan 0.000 0.557 916 T N 0.491 115.093 114.554 0.079 0.000 2.816 916 T HA 0.223 4.573 4.350 0.001 0.000 0.282 916 T C 1.220 175.974 174.700 0.090 0.000 0.993 916 T CA -0.477 61.651 62.100 0.048 0.000 0.994 916 T CB 0.465 69.334 68.868 0.002 0.000 1.025 916 T HN 0.447 nan 8.240 nan 0.000 0.529 917 I N 1.048 121.660 120.570 0.071 0.000 2.194 917 I HA -0.175 3.995 4.170 0.001 0.000 0.246 917 I C 1.884 178.074 176.117 0.121 0.000 1.093 917 I CA 1.533 62.903 61.300 0.116 0.000 1.355 917 I CB -0.897 37.147 38.000 0.073 0.000 1.046 917 I HN 0.711 nan 8.210 nan 0.000 0.413 918 D N 0.054 120.504 120.400 0.084 0.000 2.106 918 D HA -0.192 4.448 4.640 0.001 0.000 0.191 918 D C 2.284 178.638 176.300 0.091 0.000 0.997 918 D CA 2.118 56.172 54.000 0.089 0.000 0.834 918 D CB -0.403 40.482 40.800 0.141 0.000 0.956 918 D HN 0.353 nan 8.370 nan 0.000 0.448 919 V N 0.738 120.743 119.914 0.151 0.000 2.270 919 V HA -0.256 3.865 4.120 0.001 0.000 0.245 919 V C 2.293 178.469 176.094 0.135 0.000 1.043 919 V CA 1.308 63.695 62.300 0.145 0.000 1.014 919 V CB -0.809 31.143 31.823 0.215 0.000 0.645 919 V HN 0.125 nan 8.190 nan 0.000 0.447 920 Y N 0.053 120.379 120.300 0.044 0.000 2.241 920 Y HA -0.295 4.256 4.550 0.001 0.000 0.286 920 Y C 2.381 178.253 175.900 -0.047 0.000 1.166 920 Y CA 1.866 59.985 58.100 0.032 0.000 1.203 920 Y CB -0.298 38.202 38.460 0.066 0.000 0.977 920 Y HN 0.203 nan 8.280 nan 0.000 0.529 921 M N -0.098 119.438 119.600 -0.106 0.000 2.117 921 M HA -0.157 4.324 4.480 0.001 0.000 0.262 921 M C 1.979 178.104 176.300 -0.292 0.000 1.065 921 M CA 1.630 56.799 55.300 -0.218 0.000 1.114 921 M CB -0.577 31.966 32.600 -0.095 0.000 1.361 921 M HN 0.312 nan 8.290 nan 0.000 0.408 922 I N -1.324 119.103 120.570 -0.237 0.000 2.546 922 I HA -0.288 3.883 4.170 0.001 0.000 0.255 922 I C 2.096 177.998 176.117 -0.359 0.000 1.163 922 I CA 0.917 62.060 61.300 -0.261 0.000 1.457 922 I CB -0.506 37.344 38.000 -0.251 0.000 1.092 922 I HN 0.309 nan 8.210 nan 0.000 0.434 923 M N 0.124 119.461 119.600 -0.438 0.000 2.132 923 M HA -0.131 4.349 4.480 0.001 0.000 0.263 923 M C 2.440 177.814 176.300 -1.545 0.000 1.065 923 M CA 1.438 56.259 55.300 -0.798 0.000 1.122 923 M CB -0.475 31.786 32.600 -0.565 0.000 1.365 923 M HN 0.070 nan 8.290 nan 0.000 0.411 924 V N 0.579 119.813 119.914 -1.134 0.000 2.307 924 V HA -0.259 3.861 4.120 0.001 0.000 0.245 924 V C 2.305 178.021 176.094 -0.630 0.000 1.045 924 V CA 1.796 63.577 62.300 -0.865 0.000 1.024 924 V CB -0.800 30.675 31.823 -0.581 0.000 0.651 924 V HN 0.452 nan 8.190 nan 0.000 0.449 925 K N -0.633 119.474 120.400 -0.489 0.000 2.218 925 K HA -0.243 4.078 4.320 0.001 0.000 0.205 925 K C 2.066 178.455 176.600 -0.353 0.000 1.046 925 K CA 1.921 58.013 56.287 -0.326 0.000 0.933 925 K CB -0.373 31.973 32.500 -0.257 0.000 0.728 925 K HN 0.571 nan 8.250 nan 0.000 0.454 926 C N -0.356 118.603 119.300 -0.568 0.000 2.448 926 C HA -0.031 4.429 4.460 0.001 0.000 0.280 926 C C 1.259 175.931 174.990 -0.530 0.000 1.398 926 C CA -0.158 58.555 59.018 -0.508 0.000 1.774 926 C CB -0.759 26.616 27.740 -0.607 0.000 1.888 926 C HN 0.590 nan 8.230 nan 0.000 0.519 927 W N 0.557 121.451 121.300 -0.676 0.000 3.194 927 W HA 0.411 5.071 4.660 0.001 0.000 0.408 927 W C 0.361 176.499 176.519 -0.636 0.000 1.072 927 W CA -1.004 55.521 57.345 -1.366 0.000 1.953 927 W CB -1.309 27.369 29.460 -1.303 0.000 1.091 927 W HN 0.328 nan 8.180 nan 0.000 0.699 928 M N 0.640 120.218 119.600 -0.037 0.000 2.232 928 M HA 0.032 4.512 4.480 0.001 0.000 0.321 928 M C 1.506 178.011 176.300 0.341 0.000 1.101 928 M CA 0.079 55.447 55.300 0.114 0.000 1.181 928 M CB 1.115 33.745 32.600 0.051 0.000 1.432 928 M HN -0.250 nan 8.290 nan 0.000 0.457 929 I N 0.147 120.871 120.570 0.258 0.000 2.315 929 I HA -0.125 4.045 4.170 0.001 0.000 0.248 929 I C 0.786 177.006 176.117 0.172 0.000 1.117 929 I CA 1.160 62.603 61.300 0.240 0.000 1.404 929 I CB -1.056 37.026 38.000 0.137 0.000 1.071 929 I HN 0.720 nan 8.210 nan 0.000 0.419 930 D N 1.262 121.737 120.400 0.126 0.000 2.336 930 D HA 0.322 4.963 4.640 0.001 0.000 0.249 930 D C 1.209 177.570 176.300 0.100 0.000 1.213 930 D CA 0.303 54.355 54.000 0.087 0.000 0.870 930 D CB 1.371 42.203 40.800 0.054 0.000 1.076 930 D HN 0.168 nan 8.370 nan 0.000 0.483 931 A N 4.274 127.151 122.820 0.095 0.000 1.873 931 A HA -0.222 4.099 4.320 0.001 0.000 0.218 931 A C 1.750 179.372 177.584 0.064 0.000 1.193 931 A CA 1.451 53.547 52.037 0.098 0.000 0.629 931 A CB -0.412 18.633 19.000 0.074 0.000 0.826 931 A HN 0.694 nan 8.150 nan 0.000 0.447 932 D N -0.272 120.153 120.400 0.042 0.000 2.403 932 D HA -0.006 4.634 4.640 0.001 0.000 0.227 932 D C 1.472 177.777 176.300 0.008 0.000 0.995 932 D CA 0.937 54.950 54.000 0.022 0.000 0.928 932 D CB 0.030 40.841 40.800 0.017 0.000 0.887 932 D HN 0.402 nan 8.370 nan 0.000 0.529 933 S N -0.431 115.278 115.700 0.015 0.000 2.497 933 S HA 0.101 4.571 4.470 0.001 0.000 0.218 933 S C 0.817 175.400 174.600 -0.029 0.000 1.023 933 S CA -0.285 57.911 58.200 -0.005 0.000 0.913 933 S CB 0.922 64.126 63.200 0.006 0.000 0.800 933 S HN 0.185 nan 8.310 nan 0.000 0.505 934 R N 2.149 122.640 120.500 -0.016 0.000 2.543 934 R HA 0.240 4.581 4.340 0.001 0.000 0.277 934 R C -2.650 173.590 176.300 -0.100 0.000 1.074 934 R CA -1.450 54.616 56.100 -0.056 0.000 1.076 934 R CB -0.260 30.040 30.300 -0.000 0.000 0.993 934 R HN 0.112 nan 8.270 nan 0.000 0.459 935 P HA -0.045 nan 4.420 nan 0.000 0.271 935 P C -0.773 176.398 177.300 -0.214 0.000 1.238 935 P CA 0.074 63.076 63.100 -0.165 0.000 0.794 935 P CB 0.553 32.144 31.700 -0.182 0.000 0.959 936 K N 0.264 120.553 120.400 -0.185 0.000 2.156 936 K HA 0.313 4.634 4.320 0.001 0.000 0.254 936 K C 0.997 177.475 176.600 -0.204 0.000 0.950 936 K CA -0.490 55.679 56.287 -0.197 0.000 0.849 936 K CB 0.545 32.992 32.500 -0.088 0.000 1.100 936 K HN 0.319 nan 8.250 nan 0.000 0.434 937 F N 1.722 121.620 119.950 -0.087 0.000 2.120 937 F HA -0.269 4.259 4.527 0.001 0.000 0.300 937 F C 2.558 178.292 175.800 -0.109 0.000 1.095 937 F CA 1.395 59.312 58.000 -0.139 0.000 1.249 937 F CB -0.093 38.835 39.000 -0.120 0.000 0.995 937 F HN 0.607 nan 8.300 nan 0.000 0.480 938 R N 0.995 121.552 120.500 0.095 0.000 2.159 938 R HA -0.191 4.150 4.340 0.001 0.000 0.237 938 R C 1.532 177.832 176.300 -0.000 0.000 1.131 938 R CA 2.000 58.120 56.100 0.034 0.000 0.982 938 R CB -0.721 29.584 30.300 0.008 0.000 0.868 938 R HN 0.354 nan 8.270 nan 0.000 0.453 939 E N 1.117 121.300 120.200 -0.028 0.000 2.033 939 E HA -0.063 4.288 4.350 0.001 0.000 0.189 939 E C 2.224 178.789 176.600 -0.058 0.000 0.979 939 E CA 1.136 57.502 56.400 -0.056 0.000 0.802 939 E CB -0.135 29.515 29.700 -0.084 0.000 0.763 939 E HN 0.243 nan 8.360 nan 0.000 0.449 940 L N 1.112 122.301 121.223 -0.055 0.000 2.021 940 L HA -0.279 4.062 4.340 0.001 0.000 0.215 940 L C 2.494 179.428 176.870 0.105 0.000 1.074 940 L CA 1.279 56.117 54.840 -0.002 0.000 0.760 940 L CB -0.596 41.442 42.059 -0.036 0.000 0.889 940 L HN 0.206 nan 8.230 nan 0.000 0.433 941 I N -0.299 120.323 120.570 0.086 0.000 2.151 941 I HA -0.350 3.820 4.170 0.001 0.000 0.243 941 I C 2.427 178.581 176.117 0.061 0.000 1.080 941 I CA 1.686 63.043 61.300 0.095 0.000 1.339 941 I CB -0.399 37.627 38.000 0.043 0.000 1.039 941 I HN 0.215 nan 8.210 nan 0.000 0.409 942 I N 0.892 121.466 120.570 0.006 0.000 2.226 942 I HA -0.250 3.921 4.170 0.001 0.000 0.245 942 I C 3.175 179.253 176.117 -0.066 0.000 1.100 942 I CA 1.672 62.956 61.300 -0.026 0.000 1.374 942 I CB -0.970 37.006 38.000 -0.039 0.000 1.057 942 I HN 0.320 nan 8.210 nan 0.000 0.413 943 E N 1.423 121.552 120.200 -0.119 0.000 2.023 943 E HA -0.269 4.081 4.350 0.001 0.000 0.196 943 E C 1.871 178.303 176.600 -0.281 0.000 1.003 943 E CA 1.819 58.070 56.400 -0.247 0.000 0.809 943 E CB -1.274 28.199 29.700 -0.379 0.000 0.755 943 E HN 0.416 nan 8.360 nan 0.000 0.449 944 F N 1.651 121.553 119.950 -0.080 0.000 2.171 944 F HA -0.089 4.439 4.527 0.001 0.000 0.300 944 F C 2.925 178.655 175.800 -0.117 0.000 1.090 944 F CA 1.601 59.545 58.000 -0.093 0.000 1.293 944 F CB -0.475 38.517 39.000 -0.013 0.000 1.013 944 F HN 0.116 nan 8.300 nan 0.000 0.486 945 S N -0.326 115.425 115.700 0.086 0.000 2.383 945 S HA -0.252 4.219 4.470 0.001 0.000 0.229 945 S C 2.058 176.633 174.600 -0.041 0.000 1.030 945 S CA 1.437 59.646 58.200 0.014 0.000 1.002 945 S CB -0.322 62.878 63.200 0.000 0.000 0.829 945 S HN 0.357 nan 8.310 nan 0.000 0.467 946 K N 0.964 121.311 120.400 -0.088 0.000 2.001 946 K HA -0.000 4.320 4.320 0.001 0.000 0.208 946 K C 2.174 178.637 176.600 -0.228 0.000 1.048 946 K CA 1.258 57.465 56.287 -0.133 0.000 0.932 946 K CB -0.210 32.201 32.500 -0.149 0.000 0.715 946 K HN 0.290 nan 8.250 nan 0.000 0.437 947 M N 0.384 119.743 119.600 -0.402 0.000 2.159 947 M HA -0.122 4.359 4.480 0.001 0.000 0.263 947 M C 2.249 178.402 176.300 -0.246 0.000 1.063 947 M CA 1.591 56.468 55.300 -0.706 0.000 1.110 947 M CB -0.254 31.877 32.600 -0.780 0.000 1.374 947 M HN 0.256 nan 8.290 nan 0.000 0.411 948 A N 0.315 123.072 122.820 -0.105 0.000 2.076 948 A HA -0.139 4.182 4.320 0.001 0.000 0.220 948 A C 2.063 179.630 177.584 -0.028 0.000 1.160 948 A CA 1.407 53.420 52.037 -0.041 0.000 0.653 948 A CB -0.641 18.343 19.000 -0.026 0.000 0.801 948 A HN 0.465 nan 8.150 nan 0.000 0.455 949 R N -1.167 119.311 120.500 -0.036 0.000 2.313 949 R HA 0.030 4.370 4.340 0.001 0.000 0.199 949 R C -0.210 176.108 176.300 0.029 0.000 0.958 949 R CA 0.786 56.882 56.100 -0.006 0.000 1.047 949 R CB 0.202 30.496 30.300 -0.011 0.000 0.955 949 R HN 0.377 nan 8.270 nan 0.000 0.481 950 D N -0.963 119.473 120.400 0.060 0.000 3.629 950 D HA 0.040 4.681 4.640 0.001 0.000 0.306 950 D C -1.915 174.501 176.300 0.193 0.000 1.431 950 D CA -1.162 52.913 54.000 0.125 0.000 0.748 950 D CB 0.572 41.484 40.800 0.187 0.000 1.315 950 D HN -0.140 nan 8.370 nan 0.000 0.667 951 P HA -0.262 nan 4.420 nan 0.000 0.220 951 P C 1.213 178.593 177.300 0.134 0.000 1.155 951 P CA 1.296 64.464 63.100 0.113 0.000 0.880 951 P CB 0.307 32.024 31.700 0.028 0.000 0.790 952 Q N -1.102 118.749 119.800 0.085 0.000 2.488 952 Q HA -0.071 4.270 4.340 0.001 0.000 0.211 952 Q C 2.373 178.393 176.000 0.032 0.000 0.967 952 Q CA 0.411 56.243 55.803 0.049 0.000 0.926 952 Q CB -0.243 28.506 28.738 0.019 0.000 0.992 952 Q HN 0.321 nan 8.270 nan 0.000 0.506 953 R N -0.647 119.886 120.500 0.055 0.000 2.254 953 R HA -0.031 4.310 4.340 0.001 0.000 0.195 953 R C 0.575 176.661 176.300 -0.355 0.000 0.957 953 R CA 0.590 56.602 56.100 -0.147 0.000 1.024 953 R CB 0.425 30.598 30.300 -0.213 0.000 0.952 953 R HN 0.217 nan 8.270 nan 0.000 0.484 954 Y N -0.465 119.842 120.300 0.012 0.000 2.483 954 Y HA 0.356 4.907 4.550 0.001 0.000 0.258 954 Y C 0.223 176.141 175.900 0.030 0.000 1.083 954 Y CA -0.083 58.031 58.100 0.022 0.000 1.283 954 Y CB 0.924 39.402 38.460 0.031 0.000 1.178 954 Y HN -0.141 nan 8.280 nan 0.000 0.515 955 L N 0.751 122.062 121.223 0.146 0.000 2.410 955 L HA 0.565 4.906 4.340 0.001 0.000 0.270 955 L C -1.301 175.603 176.870 0.057 0.000 0.983 955 L CA -0.970 53.925 54.840 0.092 0.000 0.822 955 L CB 2.599 44.705 42.059 0.078 0.000 1.285 955 L HN -0.368 nan 8.230 nan 0.000 0.409 956 V N 4.888 124.831 119.914 0.048 0.000 2.357 956 V HA 0.533 4.653 4.120 0.001 0.000 0.284 956 V C -0.058 176.070 176.094 0.055 0.000 1.018 956 V CA -0.205 62.117 62.300 0.036 0.000 0.841 956 V CB 1.619 33.453 31.823 0.018 0.000 0.991 956 V HN 0.504 nan 8.190 nan 0.000 0.437 957 I N 3.289 123.890 120.570 0.051 0.000 2.730 957 I HA 0.379 4.550 4.170 0.001 0.000 0.298 957 I C -0.085 176.045 176.117 0.021 0.000 1.089 957 I CA -0.854 60.483 61.300 0.063 0.000 1.041 957 I CB 2.521 40.586 38.000 0.109 0.000 1.235 957 I HN 0.486 nan 8.210 nan 0.000 0.423 958 Q N 3.886 123.688 119.800 0.004 0.000 2.371 958 Q HA 0.417 4.757 4.340 0.001 0.000 0.254 958 Q C 0.355 176.344 176.000 -0.018 0.000 1.264 958 Q CA 0.225 56.020 55.803 -0.013 0.000 0.904 958 Q CB 0.101 28.823 28.738 -0.026 0.000 1.507 958 Q HN 0.887 nan 8.270 nan 0.000 0.495 985 D N 0.660 121.068 120.400 0.013 0.000 2.434 985 D HA 0.512 5.152 4.640 0.001 0.000 0.252 985 D C 0.769 177.089 176.300 0.034 0.000 1.185 985 D CA 0.640 54.653 54.000 0.022 0.000 0.886 985 D CB 0.461 41.274 40.800 0.022 0.000 1.148 985 D HN 1.448 nan 8.370 nan 0.000 0.483 986 V N 0.588 120.523 119.914 0.036 0.000 2.432 986 V HA 0.733 4.854 4.120 0.001 0.000 0.275 986 V C 0.105 176.236 176.094 0.062 0.000 1.043 986 V CA -0.593 61.734 62.300 0.046 0.000 0.925 986 V CB 0.812 32.658 31.823 0.038 0.000 0.985 986 V HN 0.540 nan 8.190 nan 0.000 0.466 987 V N 3.285 123.251 119.914 0.087 0.000 3.040 987 V HA 0.526 4.647 4.120 0.001 0.000 0.312 987 V C -0.637 175.527 176.094 0.117 0.000 1.115 987 V CA -0.608 61.762 62.300 0.117 0.000 0.998 987 V CB 2.283 34.219 31.823 0.189 0.000 1.042 987 V HN 0.975 nan 8.190 nan 0.000 0.433 988 D N 1.124 121.593 120.400 0.113 0.000 2.340 988 D HA 0.581 5.222 4.640 0.001 0.000 0.251 988 D C 0.887 177.265 176.300 0.129 0.000 1.080 988 D CA 0.175 54.230 54.000 0.093 0.000 0.971 988 D CB 1.594 42.432 40.800 0.064 0.000 1.137 988 D HN 0.682 nan 8.370 nan 0.000 0.475 989 A N 0.993 123.864 122.820 0.086 0.000 2.172 989 A HA -0.101 4.220 4.320 0.001 0.000 0.216 989 A C 1.103 178.759 177.584 0.120 0.000 1.154 989 A CA 1.240 53.333 52.037 0.094 0.000 0.701 989 A CB -0.463 18.553 19.000 0.027 0.000 0.789 989 A HN 0.575 nan 8.150 nan 0.000 0.465 990 D N -0.202 120.252 120.400 0.089 0.000 2.074 990 D HA 0.123 4.763 4.640 0.001 0.000 0.221 990 D C 2.415 178.774 176.300 0.099 0.000 0.972 990 D CA 1.768 55.809 54.000 0.068 0.000 0.901 990 D CB -0.478 40.345 40.800 0.037 0.000 1.047 990 D HN 0.404 nan 8.370 nan 0.000 0.453 991 E N 0.188 120.442 120.200 0.090 0.000 2.147 991 E HA -0.292 4.059 4.350 0.001 0.000 0.199 991 E C 1.925 178.585 176.600 0.100 0.000 1.005 991 E CA 1.634 58.079 56.400 0.075 0.000 0.810 991 E CB -1.536 28.199 29.700 0.058 0.000 0.736 991 E HN 0.476 nan 8.360 nan 0.000 0.460 992 Y N 0.791 121.113 120.300 0.037 0.000 2.256 992 Y HA -0.053 4.497 4.550 0.001 0.000 0.288 992 Y C 2.885 178.817 175.900 0.054 0.000 1.155 992 Y CA 2.071 60.200 58.100 0.047 0.000 1.203 992 Y CB -0.595 37.909 38.460 0.073 0.000 0.980 992 Y HN 0.335 nan 8.280 nan 0.000 0.530 993 L N -0.023 121.375 121.223 0.293 0.000 2.353 993 L HA 0.109 4.449 4.340 0.001 0.000 0.220 993 L C 2.097 179.029 176.870 0.104 0.000 1.133 993 L CA 1.296 56.261 54.840 0.209 0.000 0.798 993 L CB -2.674 39.467 42.059 0.135 0.000 0.922 993 L HN 0.398 nan 8.230 nan 0.000 0.445 994 I N 0.000 120.600 120.570 0.050 0.000 2.984 994 I HA 0.000 4.171 4.170 0.001 0.000 0.288 994 I CA 0.000 61.307 61.300 0.011 0.000 1.566 994 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 994 I HN 0.000 nan 8.210 nan 0.000 0.494