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 3lj1_1_A DATA FIRST_RESID 665 DATA SEQUENCE NFEQSLKNLV VSEKILGYGS SGTVVFQGSF QGRPVAVKRM LIDFCDIALM DATA SEQUENCE EIKLLTESDD HPNVIRYYCS ETTDRFLYIA LELCNLNLQD LVESXXXXXX DATA SEQUENCE XXXXXXXYNP ISLLRQIASG VAHLHSLKII HRDLKPQNIL VSTSSRFTAD DATA SEQUENCE QQTGAENLRI LISDFGLCKK LDSGQXXFRX XXXXXXXTSG WRAPELLEES DATA SEQUENCE NNLQXXXXXX XXXXXXXXXX XXXXXXXXTK RRLTRSIDIF SMGCVFYYIL DATA SEQUENCE SKGKHPFGDK YSRESNIIRG IFSLDEMKCL HDRSLIAEAT DLISQMIDHD DATA SEQUENCE PLKRPTAMKV LRHPLFWPKS KKLEFLLKVS DRLEIENRDP PSALLMKFDA DATA SEQUENCE GSDFVIPSGD WTVKFDKTFM DNLERYRKYH SSKLMDLLRA LRNKYHHFMD DATA SEQUENCE LPEDIAELMG PVPDGFYDYF TKRFPNLLIG VYMIVKENLS DDQILREFLY DATA SEQUENCE S 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 665 N HA 0.000 nan 4.740 nan 0.000 0.220 665 N C 0.000 175.519 175.510 0.014 0.000 1.280 665 N CA 0.000 53.054 53.050 0.007 0.000 0.885 665 N CB 0.000 38.502 38.487 0.025 0.000 1.341 666 F N 1.208 121.173 119.950 0.025 0.000 2.771 666 F HA 0.480 5.007 4.527 -0.001 0.000 0.299 666 F C 1.448 177.273 175.800 0.041 0.000 1.177 666 F CA 1.967 60.017 58.000 0.083 0.000 1.450 666 F CB -0.408 38.677 39.000 0.142 0.000 1.114 666 F HN 0.576 nan 8.300 nan 0.000 0.587 667 E N -0.616 119.546 120.200 -0.063 0.000 2.685 667 E HA 0.338 4.688 4.350 -0.001 0.000 0.208 667 E C 1.601 178.126 176.600 -0.126 0.000 0.996 667 E CA 0.606 56.915 56.400 -0.153 0.000 1.054 667 E CB 0.328 29.867 29.700 -0.268 0.000 1.075 667 E HN 0.628 nan 8.360 nan 0.000 0.460 668 Q N 0.183 119.945 119.800 -0.064 0.000 2.339 668 Q HA 0.276 4.615 4.340 -0.001 0.000 0.205 668 Q C 1.683 177.657 176.000 -0.042 0.000 0.925 668 Q CA 1.261 57.034 55.803 -0.049 0.000 0.898 668 Q CB -0.138 28.587 28.738 -0.023 0.000 1.013 668 Q HN 0.293 nan 8.270 nan 0.000 0.504 669 S N 0.300 115.982 115.700 -0.031 0.000 2.460 669 S HA 0.639 5.109 4.470 -0.001 0.000 0.211 669 S C -0.082 174.499 174.600 -0.033 0.000 1.312 669 S CA -0.382 57.806 58.200 -0.019 0.000 1.256 669 S CB -0.398 62.806 63.200 0.007 0.000 1.086 669 S HN 0.370 nan 8.310 nan 0.000 0.507 670 L N 1.338 122.518 121.223 -0.072 0.000 2.307 670 L HA 0.533 4.873 4.340 -0.001 0.000 0.284 670 L C 1.436 178.273 176.870 -0.057 0.000 1.023 670 L CA -0.770 54.012 54.840 -0.096 0.000 0.810 670 L CB 1.675 43.609 42.059 -0.209 0.000 1.231 670 L HN 0.451 nan 8.230 nan 0.000 0.423 671 K N 2.166 122.551 120.400 -0.026 0.000 1.974 671 K HA -0.102 4.218 4.320 -0.001 0.000 0.211 671 K C 1.653 178.261 176.600 0.014 0.000 1.039 671 K CA 1.818 58.104 56.287 -0.002 0.000 0.947 671 K CB -1.640 30.869 32.500 0.016 0.000 0.735 671 K HN 0.792 nan 8.250 nan 0.000 0.441 672 N N 0.414 119.144 118.700 0.050 0.000 2.220 672 N HA 0.239 4.979 4.740 -0.001 0.000 0.182 672 N C 1.168 176.780 175.510 0.171 0.000 1.023 672 N CA 0.990 54.128 53.050 0.146 0.000 0.856 672 N CB -0.132 38.501 38.487 0.243 0.000 0.997 672 N HN 0.384 nan 8.380 nan 0.000 0.429 673 L N 0.887 122.151 121.223 0.068 0.000 2.379 673 L HA 0.556 4.896 4.340 -0.001 0.000 0.269 673 L C -0.665 176.169 176.870 -0.059 0.000 1.084 673 L CA -0.739 54.117 54.840 0.027 0.000 0.802 673 L CB 2.135 44.150 42.059 -0.074 0.000 1.175 673 L HN 0.144 nan 8.230 nan 0.000 0.448 674 V N 3.526 123.412 119.914 -0.047 0.000 2.325 674 V HA 0.262 4.382 4.120 -0.001 0.000 0.280 674 V C -0.146 175.893 176.094 -0.091 0.000 1.016 674 V CA -0.560 61.692 62.300 -0.080 0.000 0.818 674 V CB 1.686 33.477 31.823 -0.053 0.000 1.019 674 V HN 0.384 nan 8.190 nan 0.000 0.434 675 V N 4.762 124.581 119.914 -0.159 0.000 2.407 675 V HA 0.472 4.592 4.120 -0.001 0.000 0.278 675 V C 0.750 176.747 176.094 -0.161 0.000 1.037 675 V CA -0.109 62.090 62.300 -0.168 0.000 0.900 675 V CB 1.819 33.461 31.823 -0.303 0.000 0.983 675 V HN 0.966 nan 8.190 nan 0.000 0.459 676 S N 3.589 119.244 115.700 -0.074 0.000 2.686 676 S HA 0.530 4.999 4.470 -0.001 0.000 0.270 676 S C 1.104 175.691 174.600 -0.021 0.000 1.194 676 S CA 0.275 58.454 58.200 -0.034 0.000 0.990 676 S CB 1.509 64.725 63.200 0.025 0.000 1.029 676 S HN 0.877 nan 8.310 nan 0.000 0.560 677 E N -0.341 119.882 120.200 0.038 0.000 2.371 677 E HA 0.140 4.490 4.350 -0.001 0.000 0.194 677 E C 0.788 177.527 176.600 0.233 0.000 1.012 677 E CA 0.537 57.005 56.400 0.113 0.000 0.860 677 E CB -0.356 29.382 29.700 0.064 0.000 0.811 677 E HN 0.705 nan 8.360 nan 0.000 0.502 678 K N 0.691 121.193 120.400 0.170 0.000 2.416 678 K HA 0.261 4.580 4.320 -0.001 0.000 0.283 678 K C -0.630 176.027 176.600 0.096 0.000 1.037 678 K CA -0.188 56.167 56.287 0.112 0.000 0.995 678 K CB 0.172 32.711 32.500 0.065 0.000 0.938 678 K HN 0.253 nan 8.250 nan 0.000 0.475 679 I N 7.243 127.783 120.570 -0.050 0.000 2.304 679 I HA 0.020 4.190 4.170 -0.001 0.000 0.291 679 I C 1.081 177.041 176.117 -0.263 0.000 1.018 679 I CA -0.391 60.724 61.300 -0.308 0.000 1.260 679 I CB 1.174 38.894 38.000 -0.466 0.000 1.390 679 I HN 0.711 nan 8.210 nan 0.000 0.475 680 L N 5.677 126.744 121.223 -0.259 0.000 2.131 680 L HA 0.230 4.569 4.340 -0.001 0.000 0.206 680 L C 1.049 177.790 176.870 -0.215 0.000 1.087 680 L CA 0.398 55.135 54.840 -0.171 0.000 0.767 680 L CB -0.168 41.830 42.059 -0.101 0.000 0.917 680 L HN 0.786 nan 8.230 nan 0.000 0.441 681 G N -2.425 106.157 108.800 -0.363 0.000 2.489 681 G HA2 0.381 4.341 3.960 -0.001 0.000 0.291 681 G HA3 0.381 4.341 3.960 -0.001 0.000 0.291 681 G C -2.041 172.561 174.900 -0.496 0.000 1.487 681 G CA -0.684 44.210 45.100 -0.342 0.000 0.795 681 G HN -0.211 nan 8.290 nan 0.000 0.513 682 Y N -0.413 119.827 120.300 -0.100 0.000 2.419 682 Y HA 0.756 5.305 4.550 -0.001 0.000 0.328 682 Y C 1.039 176.898 175.900 -0.069 0.000 1.162 682 Y CA 0.400 58.443 58.100 -0.095 0.000 1.174 682 Y CB 2.231 40.646 38.460 -0.074 0.000 1.228 682 Y HN 0.843 nan 8.280 nan 0.000 0.473 683 G N -0.765 108.083 108.800 0.079 0.000 3.086 683 G HA2 0.543 4.503 3.960 -0.001 0.000 0.282 683 G HA3 0.543 4.503 3.960 -0.001 0.000 0.282 683 G C -1.078 173.822 174.900 0.000 0.000 1.343 683 G CA -0.670 44.442 45.100 0.020 0.000 0.895 683 G HN 0.806 nan 8.290 nan 0.000 0.557 684 S N -0.879 114.794 115.700 -0.045 0.000 2.531 684 S HA 0.492 4.961 4.470 -0.001 0.000 0.279 684 S C 0.784 175.295 174.600 -0.149 0.000 1.305 684 S CA 0.775 58.925 58.200 -0.082 0.000 1.058 684 S CB -0.262 62.876 63.200 -0.104 0.000 0.899 684 S HN 1.881 nan 8.310 nan 0.000 0.493 685 S N 1.315 116.943 115.700 -0.120 0.000 3.963 685 S HA 0.034 4.504 4.470 -0.001 0.000 0.438 685 S C 1.185 175.766 174.600 -0.032 0.000 0.879 685 S CA 0.857 58.965 58.200 -0.154 0.000 1.262 685 S CB -1.934 60.889 63.200 -0.629 0.000 0.850 685 S HN 2.666 nan 8.310 nan 0.000 0.570 686 G N 0.285 109.116 108.800 0.051 0.000 2.296 686 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.282 686 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.282 686 G C 0.058 175.023 174.900 0.107 0.000 1.014 686 G CA 0.588 45.755 45.100 0.113 0.000 0.812 686 G HN 0.997 nan 8.290 nan 0.000 0.508 687 T N 0.486 115.067 114.554 0.045 0.000 2.729 687 T HA 0.480 4.829 4.350 -0.001 0.000 0.296 687 T C 0.454 175.156 174.700 0.005 0.000 0.928 687 T CA -0.168 61.941 62.100 0.016 0.000 1.045 687 T CB 1.709 70.556 68.868 -0.035 0.000 0.902 687 T HN 0.378 nan 8.240 nan 0.000 0.500 688 V N 4.518 124.399 119.914 -0.055 0.000 2.513 688 V HA 0.488 4.607 4.120 -0.001 0.000 0.299 688 V C -0.007 175.866 176.094 -0.368 0.000 1.035 688 V CA -0.894 61.221 62.300 -0.307 0.000 0.889 688 V CB 1.959 33.514 31.823 -0.447 0.000 0.988 688 V HN 0.597 nan 8.190 nan 0.000 0.440 689 V N 4.866 124.489 119.914 -0.486 0.000 2.347 689 V HA 0.514 4.634 4.120 -0.001 0.000 0.280 689 V C -0.528 175.308 176.094 -0.429 0.000 1.021 689 V CA -0.309 61.820 62.300 -0.286 0.000 0.847 689 V CB 0.930 32.656 31.823 -0.160 0.000 0.990 689 V HN 0.646 nan 8.190 nan 0.000 0.444 690 F N 1.923 121.841 119.950 -0.054 0.000 2.440 690 F HA 0.519 5.046 4.527 -0.000 0.000 0.328 690 F C 0.543 176.333 175.800 -0.018 0.000 1.070 690 F CA -0.628 57.345 58.000 -0.045 0.000 1.011 690 F CB 1.168 40.156 39.000 -0.020 0.000 1.226 690 F HN 0.396 nan 8.300 nan 0.000 0.491 691 Q N 0.461 120.367 119.800 0.177 0.000 2.354 691 Q HA 0.597 4.937 4.340 -0.001 0.000 0.244 691 Q C -0.202 175.862 176.000 0.106 0.000 0.969 691 Q CA -0.031 55.837 55.803 0.108 0.000 0.885 691 Q CB 1.290 30.068 28.738 0.067 0.000 1.241 691 Q HN 0.937 nan 8.270 nan 0.000 0.461 692 G N 0.543 109.384 108.800 0.068 0.000 2.494 692 G HA2 0.468 4.427 3.960 -0.001 0.000 0.308 692 G HA3 0.468 4.427 3.960 -0.001 0.000 0.308 692 G C -1.590 173.324 174.900 0.023 0.000 1.263 692 G CA -0.066 45.056 45.100 0.036 0.000 0.840 692 G HN 0.794 nan 8.290 nan 0.000 0.479 693 S N -1.576 114.132 115.700 0.014 0.000 2.579 693 S HA 0.782 5.252 4.470 -0.001 0.000 0.272 693 S C -1.701 172.941 174.600 0.071 0.000 1.141 693 S CA -0.727 57.479 58.200 0.010 0.000 0.843 693 S CB 2.054 65.240 63.200 -0.025 0.000 1.122 693 S HN 1.603 nan 8.310 nan 0.000 0.468 694 F N 2.074 121.936 119.950 -0.147 0.000 2.577 694 F HA 0.421 4.948 4.527 -0.001 0.000 0.344 694 F C 0.190 175.902 175.800 -0.146 0.000 1.145 694 F CA -0.494 57.415 58.000 -0.151 0.000 0.996 694 F CB 1.013 39.894 39.000 -0.199 0.000 1.248 694 F HN 0.896 nan 8.300 nan 0.000 0.447 695 Q N 4.523 124.043 119.800 -0.466 0.000 2.453 695 Q HA -0.263 4.077 4.340 -0.001 0.000 0.294 695 Q C 1.059 176.872 176.000 -0.312 0.000 1.295 695 Q CA 1.094 56.615 55.803 -0.469 0.000 0.853 695 Q CB -1.583 26.703 28.738 -0.753 0.000 1.193 695 Q HN 1.366 nan 8.270 nan 0.000 0.461 696 G N -0.228 108.452 108.800 -0.201 0.000 2.399 696 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.216 696 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.216 696 G C 0.136 174.960 174.900 -0.126 0.000 1.096 696 G CA -0.026 44.989 45.100 -0.141 0.000 0.650 696 G HN 0.304 nan 8.290 nan 0.000 0.512 697 R N 2.157 122.554 120.500 -0.171 0.000 2.502 697 R HA 0.317 4.657 4.340 -0.001 0.000 0.292 697 R C -2.479 173.753 176.300 -0.113 0.000 0.998 697 R CA -0.746 55.260 56.100 -0.158 0.000 1.056 697 R CB 0.260 30.406 30.300 -0.256 0.000 0.939 697 R HN 0.242 nan 8.270 nan 0.000 0.411 698 P HA 0.040 nan 4.420 nan 0.000 0.276 698 P C -0.762 176.530 177.300 -0.013 0.000 1.243 698 P CA -0.216 62.870 63.100 -0.024 0.000 0.768 698 P CB 1.032 32.735 31.700 0.004 0.000 0.856 699 V N -0.008 119.914 119.914 0.014 0.000 3.007 699 V HA 0.882 5.002 4.120 -0.001 0.000 0.311 699 V C -0.515 175.635 176.094 0.093 0.000 1.120 699 V CA -1.710 60.627 62.300 0.063 0.000 0.980 699 V CB 1.823 33.665 31.823 0.032 0.000 1.033 699 V HN 0.507 nan 8.190 nan 0.000 0.429 700 A N 2.805 125.699 122.820 0.123 0.000 2.302 700 A HA 0.712 5.031 4.320 -0.001 0.000 0.295 700 A C -0.168 177.496 177.584 0.134 0.000 1.235 700 A CA -0.421 51.682 52.037 0.111 0.000 0.876 700 A CB 0.276 19.330 19.000 0.090 0.000 1.133 700 A HN 1.265 nan 8.150 nan 0.000 0.533 701 V N 3.749 123.756 119.914 0.156 0.000 2.432 701 V HA 0.258 4.378 4.120 -0.001 0.000 0.275 701 V C 0.502 176.729 176.094 0.223 0.000 1.043 701 V CA -0.406 62.012 62.300 0.198 0.000 0.925 701 V CB 1.198 33.151 31.823 0.217 0.000 0.985 701 V HN 0.859 nan 8.190 nan 0.000 0.466 702 K N 5.600 126.110 120.400 0.184 0.000 2.281 702 K HA 0.425 4.745 4.320 -0.001 0.000 0.272 702 K C -0.150 176.519 176.600 0.115 0.000 1.048 702 K CA -0.629 55.731 56.287 0.123 0.000 0.898 702 K CB 0.697 33.247 32.500 0.084 0.000 1.128 702 K HN 0.665 nan 8.250 nan 0.000 0.460 703 R N 5.494 126.049 120.500 0.093 0.000 2.229 703 R HA 0.300 4.640 4.340 -0.001 0.000 0.328 703 R C -0.588 175.698 176.300 -0.023 0.000 1.009 703 R CA -0.203 55.846 56.100 -0.086 0.000 0.864 703 R CB 0.696 30.919 30.300 -0.128 0.000 1.085 703 R HN 0.635 nan 8.270 nan 0.000 0.453 704 M N 3.877 123.480 119.600 0.005 0.000 2.724 704 M HA 0.355 4.834 4.480 -0.001 0.000 0.310 704 M C -0.564 175.896 176.300 0.266 0.000 1.217 704 M CA -1.096 54.278 55.300 0.123 0.000 0.894 704 M CB 1.973 34.626 32.600 0.089 0.000 1.719 704 M HN 0.368 nan 8.290 nan 0.000 0.479 705 L N 1.238 122.652 121.223 0.317 0.000 2.416 705 L HA 0.167 4.507 4.340 -0.001 0.000 0.272 705 L C 1.754 178.688 176.870 0.107 0.000 1.161 705 L CA -0.119 54.838 54.840 0.195 0.000 0.845 705 L CB 0.625 42.813 42.059 0.215 0.000 1.119 705 L HN 0.871 nan 8.230 nan 0.000 0.464 706 I N 1.486 122.025 120.570 -0.052 0.000 2.423 706 I HA -0.258 3.912 4.170 -0.001 0.000 0.254 706 I C 2.231 178.319 176.117 -0.047 0.000 1.151 706 I CA 2.419 63.699 61.300 -0.034 0.000 1.421 706 I CB -1.994 35.957 38.000 -0.081 0.000 1.079 706 I HN 0.928 nan 8.210 nan 0.000 0.431 707 D N -0.448 119.878 120.400 -0.123 0.000 2.182 707 D HA -0.135 4.505 4.640 -0.001 0.000 0.201 707 D C 1.411 177.543 176.300 -0.280 0.000 0.986 707 D CA 1.232 55.089 54.000 -0.239 0.000 0.847 707 D CB -0.774 39.802 40.800 -0.374 0.000 0.942 707 D HN 0.692 nan 8.370 nan 0.000 0.467 708 F N -0.075 119.863 119.950 -0.019 0.000 2.843 708 F HA 0.383 4.909 4.527 -0.001 0.000 0.290 708 F C 2.613 178.407 175.800 -0.010 0.000 1.221 708 F CA -0.416 57.577 58.000 -0.011 0.000 1.413 708 F CB -0.866 38.132 39.000 -0.003 0.000 1.019 708 F HN 0.534 nan 8.300 nan 0.000 0.512 709 C N 0.127 119.484 119.300 0.096 0.000 2.422 709 C HA -0.164 4.296 4.460 -0.001 0.000 0.279 709 C C 2.590 177.615 174.990 0.060 0.000 1.305 709 C CA 2.089 61.147 59.018 0.067 0.000 1.757 709 C CB -1.465 26.292 27.740 0.028 0.000 1.962 709 C HN 0.598 nan 8.230 nan 0.000 0.499 710 D N 0.240 120.675 120.400 0.059 0.000 2.097 710 D HA 0.135 4.775 4.640 -0.001 0.000 0.197 710 D C 2.166 178.493 176.300 0.046 0.000 0.984 710 D CA 2.783 56.808 54.000 0.042 0.000 0.826 710 D CB -0.818 40.003 40.800 0.034 0.000 0.973 710 D HN 1.132 nan 8.370 nan 0.000 0.460 711 I N 0.238 120.860 120.570 0.086 0.000 2.567 711 I HA 0.452 4.622 4.170 -0.001 0.000 0.257 711 I C 2.836 178.961 176.117 0.013 0.000 1.184 711 I CA 2.156 63.486 61.300 0.050 0.000 1.451 711 I CB -1.286 36.753 38.000 0.065 0.000 1.089 711 I HN 0.589 nan 8.210 nan 0.000 0.441 712 A N -0.050 122.786 122.820 0.027 0.000 1.911 712 A HA 0.331 4.650 4.320 -0.001 0.000 0.212 712 A C 2.510 180.075 177.584 -0.033 0.000 1.189 712 A CA 1.702 53.738 52.037 -0.001 0.000 0.639 712 A CB -0.968 18.049 19.000 0.027 0.000 0.839 712 A HN 1.449 nan 8.150 nan 0.000 0.449 713 L N -1.160 120.052 121.223 -0.017 0.000 2.127 713 L HA 0.042 4.382 4.340 -0.001 0.000 0.211 713 L C 3.094 179.932 176.870 -0.052 0.000 1.089 713 L CA 3.399 58.218 54.840 -0.035 0.000 0.757 713 L CB -2.222 39.830 42.059 -0.012 0.000 0.899 713 L HN 0.704 nan 8.230 nan 0.000 0.434 714 M N -1.065 118.511 119.600 -0.040 0.000 2.349 714 M HA -0.020 4.460 4.480 -0.001 0.000 0.266 714 M C 2.081 178.350 176.300 -0.051 0.000 1.076 714 M CA 2.184 57.458 55.300 -0.044 0.000 1.126 714 M CB -1.120 31.457 32.600 -0.039 0.000 1.392 714 M HN 0.786 nan 8.290 nan 0.000 0.440 715 E N 0.185 120.350 120.200 -0.059 0.000 2.072 715 E HA -0.101 4.249 4.350 -0.001 0.000 0.190 715 E C 1.954 178.450 176.600 -0.174 0.000 0.982 715 E CA 1.448 57.812 56.400 -0.060 0.000 0.803 715 E CB -0.159 29.514 29.700 -0.046 0.000 0.755 715 E HN 0.772 nan 8.360 nan 0.000 0.453 716 I N 1.010 121.428 120.570 -0.253 0.000 2.252 716 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 716 I C 2.951 178.865 176.117 -0.338 0.000 1.102 716 I CA 1.501 62.511 61.300 -0.482 0.000 1.385 716 I CB -0.499 37.224 38.000 -0.460 0.000 1.064 716 I HN 0.139 nan 8.210 nan 0.000 0.414 717 K N 1.218 121.512 120.400 -0.177 0.000 2.063 717 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 717 K C 1.855 178.403 176.600 -0.086 0.000 1.048 717 K CA 1.559 57.785 56.287 -0.102 0.000 0.928 717 K CB -1.259 31.206 32.500 -0.059 0.000 0.713 717 K HN 0.348 nan 8.250 nan 0.000 0.442 718 L N -0.243 120.935 121.223 -0.076 0.000 2.179 718 L HA 0.036 4.376 4.340 -0.001 0.000 0.208 718 L C 2.748 179.565 176.870 -0.088 0.000 1.096 718 L CA 0.556 55.387 54.840 -0.014 0.000 0.779 718 L CB -0.237 41.873 42.059 0.085 0.000 0.922 718 L HN 0.281 nan 8.230 nan 0.000 0.443 719 L N -0.576 120.486 121.223 -0.269 0.000 2.017 719 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 719 L C 2.643 179.381 176.870 -0.221 0.000 1.073 719 L CA 1.582 56.150 54.840 -0.454 0.000 0.745 719 L CB -0.621 41.106 42.059 -0.553 0.000 0.894 719 L HN 0.246 nan 8.230 nan 0.000 0.432 720 T N -0.925 113.535 114.554 -0.157 0.000 2.685 720 T HA -0.321 4.028 4.350 -0.001 0.000 0.268 720 T C 1.735 176.433 174.700 -0.004 0.000 1.034 720 T CA 1.914 63.997 62.100 -0.027 0.000 1.149 720 T CB -0.196 68.667 68.868 -0.009 0.000 0.860 720 T HN 0.363 nan 8.240 nan 0.000 0.449 721 E N -0.106 120.088 120.200 -0.010 0.000 2.106 721 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 721 E C 2.023 178.675 176.600 0.088 0.000 0.984 721 E CA 1.017 57.436 56.400 0.032 0.000 0.806 721 E CB 0.137 29.852 29.700 0.025 0.000 0.750 721 E HN 0.358 nan 8.360 nan 0.000 0.458 722 S N 0.470 116.220 115.700 0.084 0.000 2.506 722 S HA -0.068 4.401 4.470 -0.001 0.000 0.219 722 S C 1.114 175.798 174.600 0.140 0.000 1.031 722 S CA 0.411 58.740 58.200 0.215 0.000 0.911 722 S CB 0.177 63.522 63.200 0.243 0.000 0.812 722 S HN 0.413 nan 8.310 nan 0.000 0.497 723 D N 2.205 122.604 120.400 -0.002 0.000 2.311 723 D HA -0.179 4.460 4.640 -0.001 0.000 0.212 723 D C 1.018 177.309 176.300 -0.015 0.000 0.972 723 D CA 0.913 54.887 54.000 -0.043 0.000 0.887 723 D CB -0.562 40.184 40.800 -0.090 0.000 0.915 723 D HN 0.290 nan 8.370 nan 0.000 0.497 724 D N -0.701 119.709 120.400 0.017 0.000 2.221 724 D HA -0.184 4.455 4.640 -0.001 0.000 0.204 724 D C 0.458 176.729 176.300 -0.049 0.000 0.982 724 D CA 0.822 54.824 54.000 0.002 0.000 0.857 724 D CB -0.186 40.647 40.800 0.054 0.000 0.934 724 D HN 0.366 nan 8.370 nan 0.000 0.475 725 H N -0.781 118.139 119.070 -0.250 0.000 2.732 725 H HA 0.101 4.656 4.556 -0.001 0.000 0.351 725 H C -1.534 173.709 175.328 -0.142 0.000 1.090 725 H CA -1.365 54.475 56.048 -0.347 0.000 1.431 725 H CB 1.327 30.629 29.762 -0.766 0.000 1.447 725 H HN -0.080 nan 8.280 nan 0.000 0.582 726 P HA -0.085 nan 4.420 nan 0.000 0.229 726 P C 0.026 177.280 177.300 -0.078 0.000 1.160 726 P CA 0.929 63.889 63.100 -0.235 0.000 0.777 726 P CB 0.544 32.093 31.700 -0.252 0.000 0.814 727 N N -0.314 118.359 118.700 -0.045 0.000 2.268 727 N HA 0.097 4.836 4.740 -0.001 0.000 0.204 727 N C -0.158 175.477 175.510 0.207 0.000 1.124 727 N CA 0.121 53.257 53.050 0.144 0.000 0.838 727 N CB 1.059 39.666 38.487 0.200 0.000 0.994 727 N HN 0.059 nan 8.380 nan 0.000 0.489 728 V N 1.715 121.752 119.914 0.205 0.000 2.459 728 V HA 0.268 4.388 4.120 -0.001 0.000 0.295 728 V C 0.545 176.699 176.094 0.101 0.000 1.029 728 V CA -1.096 61.318 62.300 0.189 0.000 0.874 728 V CB 2.100 34.040 31.823 0.196 0.000 0.985 728 V HN 0.009 nan 8.190 nan 0.000 0.438 729 I N 4.291 124.924 120.570 0.106 0.000 2.932 729 I HA 0.024 4.194 4.170 -0.001 0.000 0.295 729 I C 0.672 176.764 176.117 -0.040 0.000 1.227 729 I CA 0.756 62.086 61.300 0.050 0.000 1.429 729 I CB 0.254 38.302 38.000 0.080 0.000 1.339 729 I HN 0.713 nan 8.210 nan 0.000 0.589 730 R N 6.211 126.673 120.500 -0.063 0.000 2.346 730 R HA 0.256 4.596 4.340 -0.001 0.000 0.311 730 R C -1.515 174.607 176.300 -0.297 0.000 0.983 730 R CA -0.611 55.366 56.100 -0.205 0.000 0.880 730 R CB 0.700 30.829 30.300 -0.285 0.000 1.100 730 R HN 0.693 nan 8.270 nan 0.000 0.453 731 Y N 4.164 124.231 120.300 -0.388 0.000 2.313 731 Y HA 0.153 4.702 4.550 -0.001 0.000 0.332 731 Y C -0.548 175.114 175.900 -0.398 0.000 1.071 731 Y CA -0.121 57.790 58.100 -0.314 0.000 1.169 731 Y CB 0.837 39.170 38.460 -0.211 0.000 1.192 731 Y HN 0.721 nan 8.280 nan 0.000 0.487 732 Y N 3.776 123.671 120.300 -0.674 0.000 2.453 732 Y HA 0.200 4.750 4.550 -0.001 0.000 0.273 732 Y C 0.890 176.169 175.900 -1.035 0.000 1.130 732 Y CA 0.664 58.376 58.100 -0.647 0.000 1.271 732 Y CB 0.445 38.673 38.460 -0.386 0.000 1.253 732 Y HN 0.727 nan 8.280 nan 0.000 0.512 733 C N -2.474 116.275 119.300 -0.918 0.000 3.295 733 C HA 0.796 5.255 4.460 -0.001 0.000 0.341 733 C C -0.791 174.046 174.990 -0.254 0.000 1.418 733 C CA -1.173 57.426 59.018 -0.697 0.000 1.240 733 C CB 1.218 28.532 27.740 -0.710 0.000 1.562 733 C HN 0.133 nan 8.230 nan 0.000 0.457 734 S N 0.093 115.783 115.700 -0.016 0.000 2.600 734 S HA 0.845 5.314 4.470 -0.001 0.000 0.300 734 S C -1.248 173.393 174.600 0.067 0.000 1.087 734 S CA -0.297 57.971 58.200 0.114 0.000 0.965 734 S CB 1.629 64.949 63.200 0.200 0.000 1.089 734 S HN 0.906 nan 8.310 nan 0.000 0.496 735 E N 0.455 120.733 120.200 0.130 0.000 2.343 735 E HA 0.478 4.828 4.350 -0.001 0.000 0.278 735 E C -1.721 175.016 176.600 0.228 0.000 0.910 735 E CA -0.465 56.013 56.400 0.129 0.000 0.757 735 E CB 1.722 31.459 29.700 0.062 0.000 1.218 735 E HN 0.484 nan 8.360 nan 0.000 0.435 736 T N 2.559 117.221 114.554 0.180 0.000 2.792 736 T HA 0.395 4.745 4.350 -0.001 0.000 0.280 736 T C -0.233 174.580 174.700 0.188 0.000 0.990 736 T CA -0.584 61.633 62.100 0.195 0.000 0.960 736 T CB 1.301 70.242 68.868 0.123 0.000 0.939 736 T HN 0.576 nan 8.240 nan 0.000 0.439 737 T N -0.764 113.943 114.554 0.254 0.000 2.923 737 T HA 0.338 4.687 4.350 -0.001 0.000 0.281 737 T C 1.124 175.899 174.700 0.125 0.000 0.995 737 T CA -0.734 61.487 62.100 0.202 0.000 0.985 737 T CB 0.989 70.037 68.868 0.300 0.000 1.114 737 T HN 0.486 nan 8.240 nan 0.000 0.548 738 D N -0.159 120.289 120.400 0.080 0.000 2.263 738 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 738 D C 2.066 178.345 176.300 -0.036 0.000 0.971 738 D CA 1.566 55.580 54.000 0.023 0.000 0.867 738 D CB -0.537 40.272 40.800 0.015 0.000 0.929 738 D HN 0.688 nan 8.370 nan 0.000 0.492 739 R N -0.242 120.230 120.500 -0.046 0.000 2.123 739 R HA 0.323 4.663 4.340 -0.001 0.000 0.209 739 R C 0.841 176.809 176.300 -0.553 0.000 1.078 739 R CA 0.635 56.545 56.100 -0.316 0.000 1.028 739 R CB -0.525 29.577 30.300 -0.331 0.000 0.939 739 R HN 0.212 nan 8.270 nan 0.000 0.463 740 F N -1.994 117.968 119.950 0.019 0.000 2.654 740 F HA 0.700 5.226 4.527 -0.001 0.000 0.334 740 F C -0.589 175.165 175.800 -0.077 0.000 1.078 740 F CA -1.669 56.272 58.000 -0.098 0.000 0.986 740 F CB 2.108 40.905 39.000 -0.338 0.000 1.362 740 F HN 0.026 nan 8.300 nan 0.000 0.498 741 L N 1.925 123.188 121.223 0.066 0.000 2.427 741 L HA 0.508 4.848 4.340 -0.001 0.000 0.264 741 L C -1.893 174.977 176.870 -0.001 0.000 0.989 741 L CA -0.589 54.298 54.840 0.079 0.000 0.865 741 L CB 0.214 42.328 42.059 0.092 0.000 1.209 741 L HN 0.397 nan 8.230 nan 0.000 0.430 742 Y N 5.133 125.512 120.300 0.132 0.000 2.310 742 Y HA 0.579 5.129 4.550 -0.001 0.000 0.326 742 Y C 0.241 176.199 175.900 0.097 0.000 1.151 742 Y CA -0.339 57.821 58.100 0.100 0.000 1.195 742 Y CB 1.372 39.867 38.460 0.060 0.000 1.210 742 Y HN 0.396 nan 8.280 nan 0.000 0.483 743 I N 3.097 123.811 120.570 0.241 0.000 2.411 743 I HA 0.439 4.609 4.170 -0.001 0.000 0.284 743 I C -0.459 175.776 176.117 0.197 0.000 1.012 743 I CA -0.883 60.551 61.300 0.223 0.000 1.119 743 I CB 1.254 39.365 38.000 0.185 0.000 1.261 743 I HN 0.702 nan 8.210 nan 0.000 0.448 744 A N 8.152 131.052 122.820 0.133 0.000 2.366 744 A HA 0.781 5.101 4.320 -0.001 0.000 0.272 744 A C -0.494 177.202 177.584 0.187 0.000 1.135 744 A CA 0.026 52.120 52.037 0.095 0.000 0.804 744 A CB 0.447 19.399 19.000 -0.080 0.000 1.064 744 A HN 0.718 nan 8.150 nan 0.000 0.499 745 L N 0.401 121.770 121.223 0.244 0.000 2.277 745 L HA 0.461 4.801 4.340 -0.001 0.000 0.254 745 L C 0.081 177.170 176.870 0.366 0.000 1.044 745 L CA -1.085 53.906 54.840 0.251 0.000 0.842 745 L CB 1.619 43.775 42.059 0.161 0.000 1.422 745 L HN 0.814 nan 8.230 nan 0.000 0.422 746 E N 1.351 121.710 120.200 0.265 0.000 2.493 746 E HA 0.070 4.420 4.350 -0.001 0.000 0.255 746 E C -0.810 175.922 176.600 0.221 0.000 0.999 746 E CA 0.133 56.731 56.400 0.330 0.000 0.934 746 E CB 0.537 30.358 29.700 0.201 0.000 0.940 746 E HN 0.367 nan 8.360 nan 0.000 0.473 747 L N 6.048 127.399 121.223 0.212 0.000 2.315 747 L HA 0.237 4.577 4.340 -0.001 0.000 0.283 747 L C -0.776 176.153 176.870 0.098 0.000 1.089 747 L CA -0.552 54.364 54.840 0.127 0.000 0.833 747 L CB 0.012 42.133 42.059 0.103 0.000 1.170 747 L HN 0.704 nan 8.230 nan 0.000 0.442 748 C N 3.305 122.630 119.300 0.043 0.000 2.328 748 C HA 0.260 4.719 4.460 -0.001 0.000 0.378 748 C C 1.721 176.700 174.990 -0.019 0.000 1.249 748 C CA -0.524 58.481 59.018 -0.021 0.000 2.204 748 C CB 1.136 28.842 27.740 -0.057 0.000 2.218 748 C HN 0.917 nan 8.230 nan 0.000 0.564 749 N N -0.117 118.555 118.700 -0.048 0.000 2.290 749 N HA 0.238 4.978 4.740 -0.001 0.000 0.179 749 N C -0.198 175.292 175.510 -0.033 0.000 1.016 749 N CA 0.709 53.739 53.050 -0.032 0.000 0.871 749 N CB 0.024 38.488 38.487 -0.040 0.000 0.987 749 N HN 0.642 nan 8.380 nan 0.000 0.431 750 L N -2.849 118.348 121.223 -0.043 0.000 2.869 750 L HA 0.462 4.801 4.340 -0.001 0.000 0.265 750 L C -1.761 175.086 176.870 -0.038 0.000 1.011 750 L CA -1.492 53.326 54.840 -0.037 0.000 0.913 750 L CB 1.251 43.287 42.059 -0.038 0.000 1.490 750 L HN -0.087 nan 8.230 nan 0.000 0.410 751 N N 0.373 119.056 118.700 -0.029 0.000 2.408 751 N HA 0.335 5.075 4.740 -0.001 0.000 0.260 751 N C 0.466 175.967 175.510 -0.015 0.000 1.242 751 N CA -0.739 52.294 53.050 -0.027 0.000 0.959 751 N CB 0.842 39.312 38.487 -0.029 0.000 1.201 751 N HN 0.815 nan 8.380 nan 0.000 0.511 752 L N -0.474 120.744 121.223 -0.008 0.000 2.083 752 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 752 L C 2.308 179.242 176.870 0.107 0.000 1.083 752 L CA 1.745 56.608 54.840 0.040 0.000 0.752 752 L CB -0.968 41.119 42.059 0.046 0.000 0.899 752 L HN 0.810 nan 8.230 nan 0.000 0.433 753 Q N -0.878 118.979 119.800 0.094 0.000 2.084 753 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 753 Q C 1.678 177.739 176.000 0.101 0.000 0.978 753 Q CA 1.878 57.780 55.803 0.166 0.000 0.844 753 Q CB 0.014 28.802 28.738 0.084 0.000 0.898 753 Q HN 0.573 nan 8.270 nan 0.000 0.426 754 D N 0.441 120.865 120.400 0.039 0.000 2.084 754 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 754 D C 1.943 178.229 176.300 -0.022 0.000 0.990 754 D CA 0.839 54.843 54.000 0.007 0.000 0.826 754 D CB -0.326 40.468 40.800 -0.011 0.000 0.971 754 D HN 0.199 nan 8.370 nan 0.000 0.453 755 L N 0.814 122.013 121.223 -0.041 0.000 1.970 755 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 755 L C 2.367 179.155 176.870 -0.136 0.000 1.071 755 L CA 1.481 56.253 54.840 -0.114 0.000 0.751 755 L CB -0.422 41.564 42.059 -0.122 0.000 0.889 755 L HN -0.110 nan 8.230 nan 0.000 0.432 756 V N -0.857 119.015 119.914 -0.071 0.000 2.379 756 V HA -0.163 3.956 4.120 -0.001 0.000 0.245 756 V C 0.935 176.970 176.094 -0.099 0.000 1.044 756 V CA 1.366 63.599 62.300 -0.111 0.000 1.036 756 V CB -0.673 31.041 31.823 -0.183 0.000 0.664 756 V HN 0.435 nan 8.190 nan 0.000 0.453 757 E N 0.861 121.047 120.200 -0.023 0.000 2.206 757 E HA 0.305 4.654 4.350 -0.001 0.000 0.244 757 E C -0.037 176.559 176.600 -0.006 0.000 1.055 757 E CA -0.210 56.191 56.400 0.000 0.000 0.970 757 E CB 0.668 30.411 29.700 0.072 0.000 1.256 757 E HN 0.409 nan 8.360 nan 0.000 0.456 773 N N 6.995 125.567 118.700 -0.214 0.000 2.406 773 N HA 0.220 4.959 4.740 -0.001 0.000 0.251 773 N C -1.847 173.427 175.510 -0.393 0.000 1.069 773 N CA -1.510 51.375 53.050 -0.276 0.000 0.947 773 N CB 1.481 39.903 38.487 -0.108 0.000 1.111 773 N HN 0.320 nan 8.380 nan 0.000 0.497 774 P HA -0.106 nan 4.420 nan 0.000 0.219 774 P C 1.443 178.602 177.300 -0.235 0.000 1.150 774 P CA 0.934 63.776 63.100 -0.431 0.000 0.814 774 P CB 0.404 31.865 31.700 -0.398 0.000 0.787 775 I N -0.137 120.328 120.570 -0.175 0.000 2.394 775 I HA -0.191 3.978 4.170 -0.001 0.000 0.251 775 I C 2.768 178.896 176.117 0.018 0.000 1.136 775 I CA 1.274 62.524 61.300 -0.082 0.000 1.425 775 I CB -0.603 37.363 38.000 -0.058 0.000 1.079 775 I HN 0.048 nan 8.210 nan 0.000 0.425 776 S N 1.155 116.839 115.700 -0.026 0.000 2.353 776 S HA -0.179 4.290 4.470 -0.001 0.000 0.222 776 S C 2.022 176.604 174.600 -0.031 0.000 1.035 776 S CA 1.353 59.548 58.200 -0.008 0.000 1.025 776 S CB -0.172 63.019 63.200 -0.017 0.000 0.902 776 S HN 0.203 nan 8.310 nan 0.000 0.440 777 L N 1.234 122.425 121.223 -0.053 0.000 2.043 777 L HA -0.073 4.266 4.340 -0.001 0.000 0.212 777 L C 2.340 179.149 176.870 -0.101 0.000 1.075 777 L CA 1.406 56.217 54.840 -0.050 0.000 0.752 777 L CB -1.375 40.671 42.059 -0.022 0.000 0.891 777 L HN 0.317 nan 8.230 nan 0.000 0.432 778 L N -0.979 120.122 121.223 -0.204 0.000 1.989 778 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 778 L C 2.733 179.497 176.870 -0.176 0.000 1.071 778 L CA 1.607 56.172 54.840 -0.459 0.000 0.749 778 L CB -0.877 40.754 42.059 -0.713 0.000 0.890 778 L HN 0.239 nan 8.230 nan 0.000 0.431 779 R N -0.620 119.802 120.500 -0.129 0.000 2.083 779 R HA -0.215 4.125 4.340 -0.001 0.000 0.237 779 R C 2.289 178.470 176.300 -0.199 0.000 1.137 779 R CA 1.845 57.684 56.100 -0.436 0.000 0.951 779 R CB -0.182 29.918 30.300 -0.333 0.000 0.851 779 R HN 0.503 nan 8.270 nan 0.000 0.434 780 Q N 0.055 119.804 119.800 -0.086 0.000 2.061 780 Q HA -0.186 4.154 4.340 -0.001 0.000 0.204 780 Q C 2.274 178.286 176.000 0.020 0.000 0.984 780 Q CA 1.884 57.676 55.803 -0.017 0.000 0.846 780 Q CB -0.175 28.559 28.738 -0.006 0.000 0.902 780 Q HN 0.428 nan 8.270 nan 0.000 0.421 781 I N 0.612 121.199 120.570 0.028 0.000 2.163 781 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 781 I C 2.455 178.616 176.117 0.074 0.000 1.085 781 I CA 1.074 62.417 61.300 0.073 0.000 1.347 781 I CB -0.450 37.641 38.000 0.152 0.000 1.044 781 I HN 0.196 nan 8.210 nan 0.000 0.408 782 A N -0.187 122.699 122.820 0.109 0.000 1.858 782 A HA -0.273 4.047 4.320 -0.001 0.000 0.216 782 A C 2.491 180.054 177.584 -0.036 0.000 1.190 782 A CA 2.269 54.336 52.037 0.049 0.000 0.617 782 A CB -1.013 18.023 19.000 0.060 0.000 0.827 782 A HN 0.416 nan 8.150 nan 0.000 0.443 783 S N -0.586 115.095 115.700 -0.031 0.000 2.380 783 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 783 S C 2.008 176.586 174.600 -0.036 0.000 1.043 783 S CA 2.124 60.331 58.200 0.012 0.000 1.038 783 S CB -0.761 62.495 63.200 0.093 0.000 0.872 783 S HN 0.744 nan 8.310 nan 0.000 0.456 784 G N 0.388 109.193 108.800 0.007 0.000 2.394 784 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.214 784 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.214 784 G C 1.504 176.338 174.900 -0.111 0.000 1.176 784 G CA 0.945 46.000 45.100 -0.075 0.000 0.786 784 G HN 0.480 nan 8.290 nan 0.000 0.533 785 V N 1.765 121.604 119.914 -0.125 0.000 2.343 785 V HA -0.142 3.978 4.120 -0.001 0.000 0.247 785 V C 3.355 179.219 176.094 -0.384 0.000 1.051 785 V CA 1.947 64.093 62.300 -0.258 0.000 1.036 785 V CB -0.956 30.677 31.823 -0.317 0.000 0.654 785 V HN 0.466 nan 8.190 nan 0.000 0.451 786 A N -0.700 121.964 122.820 -0.261 0.000 1.917 786 A HA -0.344 3.975 4.320 -0.001 0.000 0.219 786 A C 2.261 179.793 177.584 -0.087 0.000 1.182 786 A CA 2.329 54.268 52.037 -0.163 0.000 0.633 786 A CB -0.968 17.987 19.000 -0.075 0.000 0.819 786 A HN 0.727 nan 8.150 nan 0.000 0.448 787 H N -0.100 118.833 119.070 -0.229 0.000 2.321 787 H HA -0.071 4.485 4.556 -0.001 0.000 0.300 787 H C 1.988 177.279 175.328 -0.063 0.000 1.087 787 H CA 1.940 57.861 56.048 -0.212 0.000 1.319 787 H CB -0.185 29.264 29.762 -0.521 0.000 1.379 787 H HN 0.441 nan 8.280 nan 0.000 0.501 788 L N -0.212 121.028 121.223 0.029 0.000 2.046 788 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 788 L C 2.657 179.620 176.870 0.155 0.000 1.077 788 L CA 1.464 56.373 54.840 0.115 0.000 0.747 788 L CB -0.672 41.503 42.059 0.194 0.000 0.896 788 L HN 0.438 nan 8.230 nan 0.000 0.432 789 H N -1.065 117.994 119.070 -0.018 0.000 2.423 789 H HA -0.115 4.441 4.556 -0.001 0.000 0.297 789 H C 2.539 177.844 175.328 -0.038 0.000 1.075 789 H CA 1.080 57.120 56.048 -0.013 0.000 1.342 789 H CB 0.169 29.932 29.762 0.002 0.000 1.395 789 H HN 0.432 nan 8.280 nan 0.000 0.530 790 S N 0.972 116.699 115.700 0.046 0.000 2.423 790 S HA -0.064 4.406 4.470 -0.001 0.000 0.231 790 S C 1.707 176.267 174.600 -0.067 0.000 1.014 790 S CA 0.615 58.797 58.200 -0.028 0.000 0.965 790 S CB -0.338 62.816 63.200 -0.077 0.000 0.785 790 S HN 0.310 nan 8.310 nan 0.000 0.495 791 L N 0.692 121.855 121.223 -0.100 0.000 2.629 791 L HA 0.351 4.691 4.340 -0.001 0.000 0.230 791 L C 0.230 177.091 176.870 -0.016 0.000 1.151 791 L CA -0.214 54.581 54.840 -0.076 0.000 0.924 791 L CB -0.471 41.520 42.059 -0.113 0.000 1.137 791 L HN 0.217 nan 8.230 nan 0.000 0.457 792 K N 0.425 120.827 120.400 0.002 0.000 3.117 792 K HA -0.171 4.149 4.320 -0.001 0.000 0.269 792 K C -0.264 176.341 176.600 0.009 0.000 1.098 792 K CA 0.650 56.939 56.287 0.003 0.000 0.785 792 K CB -1.763 30.736 32.500 -0.002 0.000 1.242 792 K HN 0.327 nan 8.250 nan 0.000 0.491 793 I N 1.679 122.274 120.570 0.042 0.000 2.362 793 I HA 0.342 4.512 4.170 -0.001 0.000 0.289 793 I C 0.437 176.602 176.117 0.080 0.000 0.994 793 I CA -0.863 60.470 61.300 0.056 0.000 1.158 793 I CB 1.183 39.249 38.000 0.109 0.000 1.315 793 I HN 0.044 nan 8.210 nan 0.000 0.451 794 I N 5.451 126.029 120.570 0.014 0.000 2.359 794 I HA 0.153 4.322 4.170 -0.001 0.000 0.294 794 I C 1.277 177.403 176.117 0.015 0.000 0.987 794 I CA -0.462 60.859 61.300 0.035 0.000 1.225 794 I CB 1.495 39.526 38.000 0.052 0.000 1.366 794 I HN 0.688 nan 8.210 nan 0.000 0.466 795 H N 6.559 125.606 119.070 -0.038 0.000 2.343 795 H HA 0.008 4.563 4.556 -0.001 0.000 0.303 795 H C 1.040 176.297 175.328 -0.119 0.000 1.068 795 H CA 1.602 57.549 56.048 -0.168 0.000 1.359 795 H CB 0.471 30.114 29.762 -0.198 0.000 1.402 795 H HN 0.635 nan 8.280 nan 0.000 0.515 796 R N -0.810 119.763 120.500 0.122 0.000 3.785 796 R HA -0.179 4.161 4.340 -0.001 0.000 0.476 796 R C -0.414 175.958 176.300 0.120 0.000 0.905 796 R CA 1.303 57.457 56.100 0.089 0.000 1.412 796 R CB -1.321 28.979 30.300 -0.000 0.000 2.077 796 R HN 0.344 nan 8.270 nan 0.000 0.504 797 D N -0.151 120.411 120.400 0.269 0.000 3.007 797 D HA 0.214 4.854 4.640 -0.001 0.000 0.363 797 D C -0.826 175.587 176.300 0.187 0.000 1.474 797 D CA -0.186 53.935 54.000 0.201 0.000 0.767 797 D CB 0.392 41.232 40.800 0.067 0.000 1.227 797 D HN 0.105 nan 8.370 nan 0.000 0.471 798 L N 1.854 123.105 121.223 0.046 0.000 2.360 798 L HA 0.337 4.677 4.340 -0.001 0.000 0.276 798 L C 0.481 177.213 176.870 -0.230 0.000 1.121 798 L CA 0.351 55.066 54.840 -0.209 0.000 0.845 798 L CB 0.450 42.377 42.059 -0.220 0.000 1.143 798 L HN 0.086 nan 8.230 nan 0.000 0.452 799 K N 2.276 122.436 120.400 -0.400 0.000 2.615 799 K HA 0.439 4.759 4.320 -0.001 0.000 0.291 799 K C -2.726 173.460 176.600 -0.691 0.000 1.017 799 K CA -1.569 54.225 56.287 -0.822 0.000 0.882 799 K CB 1.099 33.091 32.500 -0.846 0.000 1.522 799 K HN -0.123 nan 8.250 nan 0.000 0.412 800 P HA -0.154 nan 4.420 nan 0.000 0.221 800 P C 0.518 177.651 177.300 -0.278 0.000 1.145 800 P CA 1.305 64.092 63.100 -0.522 0.000 0.795 800 P CB 0.160 31.449 31.700 -0.684 0.000 0.775 801 Q N -1.594 118.042 119.800 -0.273 0.000 2.389 801 Q HA 0.013 4.353 4.340 -0.001 0.000 0.204 801 Q C 1.027 176.967 176.000 -0.100 0.000 0.944 801 Q CA 0.852 56.574 55.803 -0.137 0.000 0.908 801 Q CB -0.449 28.230 28.738 -0.100 0.000 1.002 801 Q HN 0.236 nan 8.270 nan 0.000 0.493 802 N N -0.517 118.105 118.700 -0.130 0.000 2.203 802 N HA 0.204 4.944 4.740 -0.001 0.000 0.207 802 N C -0.735 174.730 175.510 -0.075 0.000 1.130 802 N CA 0.150 53.161 53.050 -0.066 0.000 0.861 802 N CB 1.014 39.478 38.487 -0.037 0.000 1.005 802 N HN 0.183 nan 8.380 nan 0.000 0.507 803 I N 1.620 122.128 120.570 -0.103 0.000 2.382 803 I HA 0.277 4.447 4.170 -0.001 0.000 0.285 803 I C -0.347 175.742 176.117 -0.048 0.000 1.007 803 I CA -0.472 60.782 61.300 -0.075 0.000 1.142 803 I CB 1.234 39.178 38.000 -0.093 0.000 1.289 803 I HN -0.276 nan 8.210 nan 0.000 0.453 804 L N 6.391 127.596 121.223 -0.031 0.000 2.387 804 L HA 0.689 5.029 4.340 -0.001 0.000 0.266 804 L C -0.445 176.388 176.870 -0.062 0.000 1.059 804 L CA -1.043 53.773 54.840 -0.039 0.000 0.801 804 L CB 1.835 43.878 42.059 -0.027 0.000 1.223 804 L HN 0.217 nan 8.230 nan 0.000 0.456 805 V N 0.335 120.201 119.914 -0.080 0.000 2.686 805 V HA 0.414 4.534 4.120 -0.001 0.000 0.306 805 V C -0.639 175.360 176.094 -0.158 0.000 1.065 805 V CA -0.410 61.825 62.300 -0.109 0.000 0.894 805 V CB 2.033 33.815 31.823 -0.068 0.000 1.004 805 V HN 0.751 nan 8.190 nan 0.000 0.424 806 S N 1.872 117.413 115.700 -0.265 0.000 2.561 806 S HA 0.452 4.922 4.470 -0.001 0.000 0.303 806 S C 0.811 175.263 174.600 -0.245 0.000 1.110 806 S CA 0.188 58.187 58.200 -0.334 0.000 1.034 806 S CB 1.711 64.468 63.200 -0.739 0.000 1.010 806 S HN 1.007 nan 8.310 nan 0.000 0.482 807 T N 1.021 115.514 114.554 -0.103 0.000 3.081 807 T HA 0.198 4.548 4.350 -0.001 0.000 0.250 807 T C 1.009 175.741 174.700 0.054 0.000 1.100 807 T CA 0.062 62.149 62.100 -0.022 0.000 1.038 807 T CB -0.028 68.836 68.868 -0.007 0.000 0.962 807 T HN 0.457 nan 8.240 nan 0.000 0.516 808 S N 1.903 117.671 115.700 0.112 0.000 2.566 808 S HA 0.127 4.596 4.470 -0.001 0.000 0.280 808 S C 1.804 176.540 174.600 0.227 0.000 1.343 808 S CA 0.193 58.517 58.200 0.207 0.000 1.036 808 S CB 0.546 63.937 63.200 0.318 0.000 0.866 808 S HN 0.656 nan 8.310 nan 0.000 0.526 809 S N 4.413 120.192 115.700 0.132 0.000 2.399 809 S HA -0.139 4.330 4.470 -0.001 0.000 0.231 809 S C 1.719 176.354 174.600 0.059 0.000 1.022 809 S CA 0.931 59.182 58.200 0.084 0.000 0.983 809 S CB -0.404 62.823 63.200 0.045 0.000 0.803 809 S HN 0.798 nan 8.310 nan 0.000 0.480 810 R N 0.171 120.689 120.500 0.029 0.000 2.117 810 R HA -0.062 4.277 4.340 -0.001 0.000 0.243 810 R C 1.786 177.944 176.300 -0.237 0.000 1.143 810 R CA 2.061 58.077 56.100 -0.139 0.000 0.968 810 R CB -0.516 29.625 30.300 -0.265 0.000 0.863 810 R HN 0.553 nan 8.270 nan 0.000 0.444 811 F N -0.936 119.015 119.950 0.002 0.000 2.274 811 F HA -0.017 4.510 4.527 -0.001 0.000 0.288 811 F C 2.698 178.494 175.800 -0.006 0.000 1.069 811 F CA 1.144 59.141 58.000 -0.005 0.000 1.343 811 F CB -0.402 38.597 39.000 -0.002 0.000 1.089 811 F HN 0.024 nan 8.300 nan 0.000 0.517 812 T N -2.580 112.097 114.554 0.204 0.000 3.037 812 T HA 0.313 4.662 4.350 -0.001 0.000 0.251 812 T C 1.940 176.681 174.700 0.069 0.000 1.079 812 T CA 0.524 62.696 62.100 0.120 0.000 1.067 812 T CB -0.210 68.720 68.868 0.104 0.000 0.948 812 T HN 0.113 nan 8.240 nan 0.000 0.496 813 A N 1.660 124.513 122.820 0.054 0.000 1.972 813 A HA 0.051 4.370 4.320 -0.001 0.000 0.219 813 A C 1.150 178.746 177.584 0.021 0.000 1.169 813 A CA 1.067 53.123 52.037 0.030 0.000 0.635 813 A CB -0.805 18.206 19.000 0.019 0.000 0.810 813 A HN 0.578 nan 8.150 nan 0.000 0.446 814 D N -0.667 119.745 120.400 0.019 0.000 2.351 814 D HA 0.380 5.019 4.640 -0.001 0.000 0.251 814 D C 0.272 176.582 176.300 0.018 0.000 1.137 814 D CA 0.198 54.204 54.000 0.011 0.000 0.879 814 D CB 0.667 41.466 40.800 -0.001 0.000 1.181 814 D HN 0.317 nan 8.370 nan 0.000 0.448 815 Q N 1.716 121.524 119.800 0.013 0.000 2.084 815 Q HA 0.037 4.377 4.340 -0.001 0.000 0.230 815 Q C 1.064 177.069 176.000 0.009 0.000 0.806 815 Q CA -0.255 55.557 55.803 0.014 0.000 1.083 815 Q CB 0.740 29.487 28.738 0.016 0.000 1.208 815 Q HN 0.611 nan 8.270 nan 0.000 0.462 816 Q N -0.157 119.646 119.800 0.005 0.000 2.079 816 Q HA -0.100 4.239 4.340 -0.001 0.000 0.200 816 Q C 1.189 177.190 176.000 0.002 0.000 0.974 816 Q CA 1.751 57.555 55.803 0.001 0.000 0.840 816 Q CB -0.423 28.314 28.738 -0.003 0.000 0.898 816 Q HN 0.245 nan 8.270 nan 0.000 0.430 817 T N 0.220 114.776 114.554 0.002 0.000 3.256 817 T HA 0.531 4.881 4.350 -0.001 0.000 0.237 817 T C 0.466 175.172 174.700 0.009 0.000 0.908 817 T CA 0.219 62.321 62.100 0.003 0.000 0.966 817 T CB -0.530 68.337 68.868 -0.001 0.000 1.134 817 T HN 0.680 nan 8.240 nan 0.000 0.573 818 G N 0.107 108.914 108.800 0.012 0.000 2.895 818 G HA2 0.439 4.399 3.960 -0.001 0.000 0.686 818 G HA3 0.439 4.399 3.960 -0.001 0.000 0.686 818 G C -0.120 174.791 174.900 0.018 0.000 1.108 818 G CA -0.470 44.640 45.100 0.016 0.000 0.761 818 G HN 1.450 nan 8.290 nan 0.000 0.611 819 A N 1.724 124.556 122.820 0.019 0.000 2.410 819 A HA 0.619 4.939 4.320 -0.001 0.000 0.292 819 A C 0.541 178.140 177.584 0.025 0.000 1.232 819 A CA 0.449 52.499 52.037 0.022 0.000 0.893 819 A CB 0.090 19.103 19.000 0.021 0.000 1.131 819 A HN 0.660 nan 8.150 nan 0.000 0.530 820 E N 2.319 122.537 120.200 0.030 0.000 2.224 820 E HA 0.200 4.550 4.350 -0.001 0.000 0.265 820 E C -0.078 176.546 176.600 0.041 0.000 0.878 820 E CA -0.609 55.810 56.400 0.032 0.000 0.759 820 E CB 1.573 31.289 29.700 0.027 0.000 1.164 820 E HN 0.737 nan 8.360 nan 0.000 0.414 821 N N 1.652 120.380 118.700 0.045 0.000 2.142 821 N HA -0.037 4.703 4.740 -0.001 0.000 0.186 821 N C 0.017 175.550 175.510 0.039 0.000 1.023 821 N CA 0.940 54.019 53.050 0.047 0.000 0.852 821 N CB 0.131 38.651 38.487 0.056 0.000 0.998 821 N HN 0.322 nan 8.380 nan 0.000 0.424 822 L N -0.118 121.128 121.223 0.038 0.000 2.344 822 L HA 0.560 4.899 4.340 -0.001 0.000 0.272 822 L C -0.072 176.787 176.870 -0.017 0.000 1.035 822 L CA -1.085 53.760 54.840 0.008 0.000 0.807 822 L CB 1.514 43.597 42.059 0.040 0.000 1.237 822 L HN 0.011 nan 8.230 nan 0.000 0.442 823 R N 2.244 122.690 120.500 -0.090 0.000 2.502 823 R HA 0.475 4.814 4.340 -0.001 0.000 0.300 823 R C -1.374 174.837 176.300 -0.148 0.000 0.984 823 R CA -0.395 55.632 56.100 -0.122 0.000 0.882 823 R CB 0.823 30.980 30.300 -0.237 0.000 1.180 823 R HN 0.403 nan 8.270 nan 0.000 0.444 824 I N 5.857 126.384 120.570 -0.072 0.000 2.371 824 I HA 0.276 4.446 4.170 -0.001 0.000 0.290 824 I C -0.577 175.517 176.117 -0.039 0.000 1.028 824 I CA -0.634 60.636 61.300 -0.050 0.000 1.345 824 I CB 1.071 39.064 38.000 -0.012 0.000 1.407 824 I HN 0.473 nan 8.210 nan 0.000 0.501 825 L N 7.749 128.946 121.223 -0.043 0.000 2.333 825 L HA 0.511 4.851 4.340 -0.001 0.000 0.280 825 L C 0.071 176.966 176.870 0.041 0.000 1.004 825 L CA -0.522 54.322 54.840 0.008 0.000 0.820 825 L CB 1.652 43.702 42.059 -0.015 0.000 1.247 825 L HN 0.364 nan 8.230 nan 0.000 0.416 826 I N 2.689 123.316 120.570 0.095 0.000 2.342 826 I HA 0.337 4.507 4.170 -0.001 0.000 0.291 826 I C 0.736 177.024 176.117 0.284 0.000 1.010 826 I CA 0.186 61.551 61.300 0.109 0.000 1.308 826 I CB 1.494 39.541 38.000 0.079 0.000 1.400 826 I HN 0.790 nan 8.210 nan 0.000 0.488 827 S N 3.898 119.757 115.700 0.265 0.000 2.851 827 S HA 0.517 4.987 4.470 -0.001 0.000 0.317 827 S C -0.632 174.222 174.600 0.424 0.000 1.144 827 S CA -0.688 57.752 58.200 0.400 0.000 0.862 827 S CB 1.847 65.168 63.200 0.202 0.000 1.259 827 S HN 0.716 nan 8.310 nan 0.000 0.564 828 D N -0.405 120.223 120.400 0.380 0.000 4.044 828 D HA -0.143 4.496 4.640 -0.001 0.000 0.242 828 D C -1.138 175.238 176.300 0.126 0.000 1.076 828 D CA 0.305 54.439 54.000 0.224 0.000 1.171 828 D CB -1.325 39.543 40.800 0.112 0.000 0.866 828 D HN 0.477 nan 8.370 nan 0.000 0.413 829 F N 0.997 120.887 119.950 -0.100 0.000 2.837 829 F HA 0.399 4.926 4.527 -0.001 0.000 0.298 829 F C 2.028 177.712 175.800 -0.192 0.000 1.161 829 F CA 0.142 58.025 58.000 -0.194 0.000 1.353 829 F CB 0.644 39.574 39.000 -0.115 0.000 0.951 829 F HN 0.342 nan 8.300 nan 0.000 0.508 830 G N -0.063 108.696 108.800 -0.068 0.000 2.394 830 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.215 830 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.215 830 G C 1.606 176.429 174.900 -0.127 0.000 1.165 830 G CA 0.423 45.472 45.100 -0.085 0.000 0.784 830 G HN 0.373 nan 8.290 nan 0.000 0.535 831 L N 0.498 121.607 121.223 -0.190 0.000 2.418 831 L HA 0.161 4.501 4.340 -0.001 0.000 0.218 831 L C 1.033 177.769 176.870 -0.222 0.000 1.125 831 L CA -0.704 54.026 54.840 -0.183 0.000 0.835 831 L CB -0.105 41.858 42.059 -0.160 0.000 0.953 831 L HN 0.097 nan 8.230 nan 0.000 0.454 832 C N 1.423 120.549 119.300 -0.291 0.000 2.494 832 C HA -0.033 4.427 4.460 -0.001 0.000 0.399 832 C C 0.811 175.688 174.990 -0.188 0.000 1.388 832 C CA 0.113 58.973 59.018 -0.262 0.000 1.657 832 C CB -0.905 26.711 27.740 -0.205 0.000 2.585 832 C HN 0.267 nan 8.230 nan 0.000 0.601 833 K N 2.736 123.012 120.400 -0.207 0.000 2.443 833 K HA 0.446 4.765 4.320 -0.001 0.000 0.252 833 K C -0.782 175.715 176.600 -0.173 0.000 0.933 833 K CA -0.535 55.600 56.287 -0.254 0.000 0.792 833 K CB 0.845 33.035 32.500 -0.516 0.000 1.185 833 K HN 0.662 nan 8.250 nan 0.000 0.425 834 K N 4.919 125.248 120.400 -0.120 0.000 2.205 834 K HA 0.292 4.611 4.320 -0.001 0.000 0.279 834 K C -0.490 176.071 176.600 -0.065 0.000 1.027 834 K CA -0.583 55.665 56.287 -0.064 0.000 0.932 834 K CB 0.631 33.110 32.500 -0.035 0.000 1.032 834 K HN 0.573 nan 8.250 nan 0.000 0.466 835 L N 2.227 123.438 121.223 -0.020 0.000 2.472 835 L HA 0.198 4.538 4.340 -0.001 0.000 0.260 835 L C 1.025 177.899 176.870 0.007 0.000 1.209 835 L CA 0.202 55.053 54.840 0.018 0.000 0.817 835 L CB 0.387 42.471 42.059 0.042 0.000 1.106 835 L HN 0.865 nan 8.230 nan 0.000 0.479 836 D N -0.147 120.266 120.400 0.021 0.000 2.352 836 D HA 0.077 4.717 4.640 -0.001 0.000 0.238 836 D C 1.322 177.626 176.300 0.007 0.000 1.286 836 D CA 0.417 54.424 54.000 0.011 0.000 0.923 836 D CB 0.480 41.291 40.800 0.018 0.000 1.146 836 D HN 0.717 nan 8.370 nan 0.000 0.471 837 S N -1.403 114.300 115.700 0.004 0.000 2.372 837 S HA 0.025 4.495 4.470 -0.001 0.000 0.227 837 S C 1.473 176.075 174.600 0.004 0.000 1.044 837 S CA 2.283 60.485 58.200 0.003 0.000 1.050 837 S CB -0.468 62.733 63.200 0.002 0.000 0.901 837 S HN 1.342 nan 8.310 nan 0.000 0.447 838 G N 0.008 108.811 108.800 0.005 0.000 4.566 838 G HA2 0.623 4.582 3.960 -0.001 0.000 0.276 838 G HA3 0.623 4.582 3.960 -0.001 0.000 0.276 838 G C -0.567 174.336 174.900 0.006 0.000 1.248 838 G CA 0.485 45.588 45.100 0.004 0.000 0.858 838 G HN 0.812 nan 8.290 nan 0.000 0.549 853 S N 1.663 117.405 115.700 0.070 0.000 2.537 853 S HA 0.449 4.919 4.470 -0.001 0.000 0.246 853 S C 1.866 176.476 174.600 0.017 0.000 1.036 853 S CA 0.366 58.601 58.200 0.059 0.000 1.041 853 S CB 0.341 63.553 63.200 0.019 0.000 0.799 853 S HN 0.773 nan 8.310 nan 0.000 0.456 854 G N 0.226 109.027 108.800 0.001 0.000 2.511 854 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.217 854 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.217 854 G C 0.368 175.094 174.900 -0.290 0.000 1.133 854 G CA 0.025 44.973 45.100 -0.254 0.000 0.792 854 G HN 0.629 nan 8.290 nan 0.000 0.539 855 W N 1.033 122.398 121.300 0.109 0.000 2.926 855 W HA 0.505 5.165 4.660 -0.000 0.000 0.419 855 W C 0.416 177.049 176.519 0.191 0.000 0.993 855 W CA -0.915 56.553 57.345 0.205 0.000 2.025 855 W CB 0.555 30.091 29.460 0.127 0.000 1.152 855 W HN -0.221 nan 8.180 nan 0.000 0.659 856 R N 0.865 121.513 120.500 0.246 0.000 2.536 856 R HA 0.675 5.014 4.340 -0.001 0.000 0.279 856 R C 0.345 176.579 176.300 -0.109 0.000 1.001 856 R CA -0.535 55.628 56.100 0.105 0.000 1.027 856 R CB 1.002 31.314 30.300 0.019 0.000 1.096 856 R HN -0.010 nan 8.270 nan 0.000 0.502 857 A N 3.494 126.115 122.820 -0.331 0.000 2.366 857 A HA 0.292 4.612 4.320 -0.001 0.000 0.249 857 A C -1.330 175.844 177.584 -0.683 0.000 1.084 857 A CA -1.165 50.268 52.037 -1.006 0.000 0.794 857 A CB -0.026 18.566 19.000 -0.680 0.000 1.034 857 A HN 0.454 nan 8.150 nan 0.000 0.491 858 P HA -0.215 nan 4.420 nan 0.000 0.216 858 P C 1.027 178.140 177.300 -0.313 0.000 1.150 858 P CA 1.650 64.493 63.100 -0.428 0.000 0.837 858 P CB 0.004 31.440 31.700 -0.440 0.000 0.786 859 E N 0.532 120.528 120.200 -0.342 0.000 2.268 859 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 859 E C 2.014 178.509 176.600 -0.174 0.000 0.995 859 E CA 0.859 57.117 56.400 -0.237 0.000 0.836 859 E CB -1.079 28.481 29.700 -0.234 0.000 0.763 859 E HN 0.315 nan 8.360 nan 0.000 0.491 860 L N 0.243 121.361 121.223 -0.175 0.000 2.341 860 L HA 0.051 4.390 4.340 -0.001 0.000 0.214 860 L C 2.448 179.264 176.870 -0.089 0.000 1.115 860 L CA 0.326 55.102 54.840 -0.107 0.000 0.820 860 L CB -0.166 41.846 42.059 -0.079 0.000 0.944 860 L HN 0.094 nan 8.230 nan 0.000 0.452 861 L N -0.049 121.103 121.223 -0.118 0.000 2.185 861 L HA 0.068 4.408 4.340 -0.001 0.000 0.198 861 L C 1.546 178.377 176.870 -0.065 0.000 1.079 861 L CA 0.276 55.064 54.840 -0.087 0.000 0.780 861 L CB -0.865 41.131 42.059 -0.105 0.000 0.955 861 L HN 0.145 nan 8.230 nan 0.000 0.462 862 E N 1.948 122.104 120.200 -0.072 0.000 2.765 862 E HA 0.211 4.561 4.350 -0.001 0.000 0.256 862 E C 0.157 176.731 176.600 -0.044 0.000 0.935 862 E CA 0.612 56.985 56.400 -0.044 0.000 0.954 862 E CB -0.797 28.873 29.700 -0.049 0.000 0.908 862 E HN 0.429 nan 8.360 nan 0.000 0.500 863 E N 2.236 122.419 120.200 -0.029 0.000 2.105 863 E HA 0.472 4.822 4.350 -0.001 0.000 0.285 863 E C 0.517 177.105 176.600 -0.019 0.000 1.055 863 E CA -0.046 56.343 56.400 -0.019 0.000 0.843 863 E CB 0.218 29.911 29.700 -0.012 0.000 1.067 863 E HN 1.156 nan 8.360 nan 0.000 0.398 864 S N 2.524 118.213 115.700 -0.019 0.000 2.614 864 S HA 0.433 4.903 4.470 -0.001 0.000 0.265 864 S C 0.123 174.715 174.600 -0.013 0.000 1.303 864 S CA -0.768 57.421 58.200 -0.019 0.000 1.000 864 S CB 0.912 64.102 63.200 -0.017 0.000 0.935 864 S HN 0.542 nan 8.310 nan 0.000 0.551 865 N N 0.214 118.906 118.700 -0.013 0.000 2.272 865 N HA 0.365 5.105 4.740 -0.001 0.000 0.305 865 N C 0.369 175.874 175.510 -0.009 0.000 1.103 865 N CA -0.677 52.367 53.050 -0.010 0.000 0.791 865 N CB 1.724 40.206 38.487 -0.010 0.000 1.356 865 N HN 0.635 nan 8.380 nan 0.000 0.486 866 N N 1.223 119.919 118.700 -0.007 0.000 2.104 866 N HA -0.084 4.655 4.740 -0.001 0.000 0.190 866 N C 1.186 176.692 175.510 -0.006 0.000 1.024 866 N CA 1.324 54.371 53.050 -0.006 0.000 0.853 866 N CB -0.057 38.428 38.487 -0.004 0.000 1.008 866 N HN 0.543 nan 8.380 nan 0.000 0.424 867 L N -0.216 121.003 121.223 -0.007 0.000 2.591 867 L HA 0.211 4.551 4.340 -0.001 0.000 0.228 867 L C 1.064 177.928 176.870 -0.009 0.000 1.133 867 L CA -0.090 54.746 54.840 -0.007 0.000 0.880 867 L CB -0.468 41.587 42.059 -0.006 0.000 1.033 867 L HN -0.027 nan 8.230 nan 0.000 0.450 894 K N 0.434 120.817 120.400 -0.029 0.000 2.301 894 K HA 0.777 5.096 4.320 -0.001 0.000 0.365 894 K C -0.207 176.367 176.600 -0.043 0.000 1.459 894 K CA 0.341 56.611 56.287 -0.029 0.000 1.166 894 K CB -0.964 31.526 32.500 -0.017 0.000 1.406 894 K HN 1.982 nan 8.250 nan 0.000 0.475 895 R N 0.135 120.598 120.500 -0.062 0.000 2.734 895 R HA 0.859 5.198 4.340 -0.001 0.000 0.266 895 R C 0.649 176.869 176.300 -0.132 0.000 1.044 895 R CA 0.657 56.697 56.100 -0.099 0.000 1.128 895 R CB -0.055 30.187 30.300 -0.098 0.000 1.010 895 R HN 2.261 nan 8.270 nan 0.000 0.461 896 R N 1.880 122.260 120.500 -0.201 0.000 2.514 896 R HA 0.607 4.946 4.340 -0.001 0.000 0.296 896 R C -0.392 175.609 176.300 -0.498 0.000 1.012 896 R CA -0.510 55.399 56.100 -0.317 0.000 0.897 896 R CB 0.289 30.457 30.300 -0.220 0.000 1.184 896 R HN 0.769 nan 8.270 nan 0.000 0.440 897 L N 0.733 121.412 121.223 -0.906 0.000 2.468 897 L HA 0.797 5.137 4.340 -0.001 0.000 0.254 897 L C 1.372 177.860 176.870 -0.637 0.000 1.171 897 L CA -0.556 53.847 54.840 -0.728 0.000 0.809 897 L CB 1.341 42.776 42.059 -1.041 0.000 1.155 897 L HN 0.860 nan 8.230 nan 0.000 0.473 898 T N -3.430 110.931 114.554 -0.321 0.000 2.870 898 T HA 0.437 4.786 4.350 -0.001 0.000 0.277 898 T C 0.993 175.621 174.700 -0.120 0.000 1.000 898 T CA -0.816 61.178 62.100 -0.177 0.000 0.982 898 T CB 1.034 69.827 68.868 -0.125 0.000 1.249 898 T HN 0.486 nan 8.240 nan 0.000 0.589 899 R N 0.582 120.991 120.500 -0.152 0.000 2.139 899 R HA -0.122 4.217 4.340 -0.001 0.000 0.243 899 R C 2.751 178.989 176.300 -0.104 0.000 1.145 899 R CA 1.752 57.666 56.100 -0.310 0.000 0.976 899 R CB -0.803 29.177 30.300 -0.532 0.000 0.866 899 R HN 0.840 nan 8.270 nan 0.000 0.449 900 S N 1.047 116.725 115.700 -0.038 0.000 2.440 900 S HA -0.207 4.263 4.470 -0.001 0.000 0.240 900 S C 1.890 176.520 174.600 0.051 0.000 1.014 900 S CA 1.235 59.451 58.200 0.027 0.000 0.980 900 S CB -0.372 62.828 63.200 0.000 0.000 0.775 900 S HN 0.241 nan 8.310 nan 0.000 0.499 901 I N 3.212 123.791 120.570 0.015 0.000 2.194 901 I HA -0.214 3.956 4.170 -0.001 0.000 0.246 901 I C 1.558 177.750 176.117 0.126 0.000 1.093 901 I CA 1.618 62.942 61.300 0.039 0.000 1.355 901 I CB -0.637 37.380 38.000 0.027 0.000 1.046 901 I HN 0.153 nan 8.210 nan 0.000 0.413 902 D N 0.150 120.640 120.400 0.150 0.000 2.144 902 D HA -0.097 4.543 4.640 -0.001 0.000 0.200 902 D C 2.277 178.651 176.300 0.124 0.000 0.978 902 D CA 1.038 55.142 54.000 0.174 0.000 0.833 902 D CB -0.101 40.879 40.800 0.300 0.000 0.961 902 D HN 0.298 nan 8.370 nan 0.000 0.470 903 I N 0.487 121.135 120.570 0.129 0.000 2.286 903 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 903 I C 2.263 178.388 176.117 0.014 0.000 1.115 903 I CA 0.631 61.952 61.300 0.035 0.000 1.392 903 I CB -1.155 36.874 38.000 0.049 0.000 1.065 903 I HN -0.054 nan 8.210 nan 0.000 0.418 904 F N 2.490 122.418 119.950 -0.037 0.000 2.075 904 F HA -0.285 4.241 4.527 -0.001 0.000 0.297 904 F C 2.879 178.682 175.800 0.005 0.000 1.113 904 F CA 2.221 60.204 58.000 -0.029 0.000 1.218 904 F CB -0.249 38.738 39.000 -0.021 0.000 0.984 904 F HN 0.141 nan 8.300 nan 0.000 0.472 905 S N 0.259 116.117 115.700 0.264 0.000 2.382 905 S HA -0.286 4.184 4.470 -0.001 0.000 0.228 905 S C 2.174 176.811 174.600 0.061 0.000 1.027 905 S CA 1.367 59.699 58.200 0.220 0.000 0.991 905 S CB -0.879 62.466 63.200 0.243 0.000 0.823 905 S HN 0.593 nan 8.310 nan 0.000 0.469 906 M N 1.818 121.390 119.600 -0.046 0.000 2.132 906 M HA -0.001 4.479 4.480 -0.001 0.000 0.263 906 M C 2.302 178.403 176.300 -0.330 0.000 1.065 906 M CA 1.691 56.894 55.300 -0.160 0.000 1.122 906 M CB -0.891 31.561 32.600 -0.247 0.000 1.365 906 M HN 0.539 nan 8.290 nan 0.000 0.411 907 G N -0.467 108.102 108.800 -0.385 0.000 2.450 907 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.220 907 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.220 907 G C 1.397 176.178 174.900 -0.198 0.000 1.130 907 G CA 1.148 46.005 45.100 -0.405 0.000 0.760 907 G HN 0.535 nan 8.290 nan 0.000 0.557 908 C N -0.298 118.911 119.300 -0.152 0.000 2.466 908 C HA 0.059 4.518 4.460 -0.001 0.000 0.278 908 C C 3.029 178.211 174.990 0.320 0.000 1.288 908 C CA 0.530 59.537 59.018 -0.019 0.000 1.722 908 C CB -0.789 26.928 27.740 -0.039 0.000 2.017 908 C HN 0.292 nan 8.230 nan 0.000 0.488 909 V N 0.680 120.792 119.914 0.331 0.000 2.407 909 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 909 V C 2.197 178.557 176.094 0.442 0.000 1.055 909 V CA 1.925 64.415 62.300 0.316 0.000 1.049 909 V CB -0.799 31.090 31.823 0.110 0.000 0.662 909 V HN 0.368 nan 8.190 nan 0.000 0.455 910 F N -0.458 119.561 119.950 0.115 0.000 2.069 910 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 910 F C 2.356 178.221 175.800 0.109 0.000 1.113 910 F CA 1.633 59.686 58.000 0.088 0.000 1.214 910 F CB -1.204 37.822 39.000 0.043 0.000 0.978 910 F HN 0.208 nan 8.300 nan 0.000 0.474 911 Y N -0.903 119.523 120.300 0.209 0.000 2.242 911 Y HA -0.302 4.247 4.550 -0.001 0.000 0.291 911 Y C 2.580 178.561 175.900 0.135 0.000 1.137 911 Y CA 1.589 59.747 58.100 0.097 0.000 1.181 911 Y CB -1.048 37.418 38.460 0.010 0.000 0.989 911 Y HN 0.161 nan 8.280 nan 0.000 0.527 912 Y N 0.110 120.494 120.300 0.139 0.000 2.165 912 Y HA -0.299 4.251 4.550 -0.001 0.000 0.286 912 Y C 2.084 177.994 175.900 0.016 0.000 1.155 912 Y CA 2.137 60.309 58.100 0.120 0.000 1.164 912 Y CB -0.433 38.238 38.460 0.351 0.000 0.978 912 Y HN 0.154 nan 8.280 nan 0.000 0.513 913 I N -0.340 120.265 120.570 0.058 0.000 2.163 913 I HA -0.321 3.849 4.170 -0.001 0.000 0.240 913 I C 2.197 178.225 176.117 -0.148 0.000 1.081 913 I CA 1.348 62.617 61.300 -0.051 0.000 1.353 913 I CB -0.418 37.588 38.000 0.010 0.000 1.054 913 I HN 0.223 nan 8.210 nan 0.000 0.407 914 L N 0.331 121.453 121.223 -0.170 0.000 2.217 914 L HA -0.120 4.220 4.340 -0.001 0.000 0.211 914 L C 2.519 179.207 176.870 -0.303 0.000 1.107 914 L CA 1.270 55.983 54.840 -0.212 0.000 0.783 914 L CB -0.501 41.459 42.059 -0.166 0.000 0.919 914 L HN 0.357 nan 8.230 nan 0.000 0.442 915 S N -0.880 114.534 115.700 -0.478 0.000 2.558 915 S HA 0.077 4.546 4.470 -0.001 0.000 0.217 915 S C 1.212 175.619 174.600 -0.321 0.000 0.975 915 S CA 0.519 58.409 58.200 -0.517 0.000 0.912 915 S CB -0.017 62.632 63.200 -0.918 0.000 0.776 915 S HN 0.338 nan 8.310 nan 0.000 0.526 916 K N -0.124 120.095 120.400 -0.302 0.000 3.162 916 K HA 0.039 4.358 4.320 -0.001 0.000 0.268 916 K C 1.446 177.867 176.600 -0.297 0.000 1.062 916 K CA 1.141 57.278 56.287 -0.252 0.000 0.769 916 K CB -2.842 29.572 32.500 -0.142 0.000 1.274 916 K HN 2.033 nan 8.250 nan 0.000 0.478 917 G N -1.501 107.004 108.800 -0.491 0.000 2.545 917 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.195 917 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.195 917 G C 0.262 175.157 174.900 -0.009 0.000 1.009 917 G CA 0.148 45.008 45.100 -0.400 0.000 0.703 917 G HN 0.787 nan 8.290 nan 0.000 0.479 918 K N 1.037 121.432 120.400 -0.008 0.000 2.219 918 K HA 0.381 4.700 4.320 -0.001 0.000 0.258 918 K C -0.598 176.258 176.600 0.427 0.000 1.008 918 K CA -0.356 56.049 56.287 0.197 0.000 0.928 918 K CB 0.751 33.345 32.500 0.158 0.000 0.983 918 K HN 0.409 nan 8.250 nan 0.000 0.484 919 H N 2.055 121.327 119.070 0.337 0.000 2.469 919 H HA 0.176 4.732 4.556 -0.001 0.000 0.342 919 H C -1.934 173.514 175.328 0.199 0.000 1.115 919 H CA -2.084 54.115 56.048 0.252 0.000 1.204 919 H CB 1.943 31.682 29.762 -0.038 0.000 1.492 919 H HN 0.179 nan 8.280 nan 0.000 0.499 920 P HA -0.113 nan 4.420 nan 0.000 0.216 920 P C 0.754 177.946 177.300 -0.180 0.000 1.150 920 P CA 1.315 64.191 63.100 -0.373 0.000 0.837 920 P CB 0.020 31.338 31.700 -0.636 0.000 0.786 921 F N -1.657 118.451 119.950 0.262 0.000 2.765 921 F HA 0.354 4.881 4.527 -0.000 0.000 0.302 921 F C 1.689 177.538 175.800 0.083 0.000 1.111 921 F CA 0.707 58.816 58.000 0.183 0.000 1.359 921 F CB -0.205 38.903 39.000 0.179 0.000 1.097 921 F HN -0.004 nan 8.300 nan 0.000 0.577 922 G N -0.239 108.691 108.800 0.217 0.000 2.396 922 G HA2 0.118 4.078 3.960 -0.001 0.000 0.254 922 G HA3 0.118 4.078 3.960 -0.001 0.000 0.254 922 G C -0.651 174.276 174.900 0.045 0.000 1.248 922 G CA -0.751 44.419 45.100 0.118 0.000 1.033 922 G HN 0.320 nan 8.290 nan 0.000 0.502 923 D N -0.003 120.423 120.400 0.044 0.000 2.419 923 D HA 0.640 5.279 4.640 -0.001 0.000 0.236 923 D C 1.885 178.144 176.300 -0.069 0.000 1.165 923 D CA 1.792 55.800 54.000 0.013 0.000 0.882 923 D CB 0.066 40.901 40.800 0.060 0.000 1.201 923 D HN 1.858 nan 8.370 nan 0.000 0.443 924 K N -0.443 119.866 120.400 -0.152 0.000 2.218 924 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 924 K C 1.803 178.236 176.600 -0.279 0.000 1.046 924 K CA 2.106 58.228 56.287 -0.274 0.000 0.933 924 K CB -0.878 31.424 32.500 -0.331 0.000 0.728 924 K HN 0.695 nan 8.250 nan 0.000 0.454 925 Y N 1.366 121.644 120.300 -0.037 0.000 2.153 925 Y HA -0.053 4.496 4.550 -0.001 0.000 0.289 925 Y C 2.910 178.793 175.900 -0.028 0.000 1.119 925 Y CA 1.443 59.527 58.100 -0.027 0.000 1.116 925 Y CB -0.310 38.144 38.460 -0.011 0.000 1.004 925 Y HN 0.346 nan 8.280 nan 0.000 0.501 926 S N 0.472 116.263 115.700 0.151 0.000 2.720 926 S HA -0.010 4.460 4.470 -0.001 0.000 0.222 926 S C 1.758 176.392 174.600 0.057 0.000 0.958 926 S CA 0.218 58.472 58.200 0.091 0.000 0.943 926 S CB -0.288 62.963 63.200 0.086 0.000 0.779 926 S HN 0.384 nan 8.310 nan 0.000 0.526 927 R N 1.504 122.000 120.500 -0.006 0.000 2.052 927 R HA 0.098 4.438 4.340 -0.001 0.000 0.224 927 R C 2.302 178.560 176.300 -0.070 0.000 1.149 927 R CA 1.165 57.222 56.100 -0.071 0.000 0.962 927 R CB -0.335 29.791 30.300 -0.289 0.000 0.856 927 R HN 0.513 nan 8.270 nan 0.000 0.433 928 E N -0.167 119.981 120.200 -0.087 0.000 2.153 928 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 928 E C 1.766 178.340 176.600 -0.043 0.000 0.988 928 E CA 1.390 57.739 56.400 -0.084 0.000 0.811 928 E CB 0.019 29.684 29.700 -0.059 0.000 0.746 928 E HN 0.270 nan 8.360 nan 0.000 0.466 929 S N 0.221 115.921 115.700 0.001 0.000 2.355 929 S HA -0.131 4.339 4.470 -0.001 0.000 0.222 929 S C 1.780 176.412 174.600 0.054 0.000 1.031 929 S CA 1.248 59.462 58.200 0.024 0.000 0.993 929 S CB -0.253 62.968 63.200 0.034 0.000 0.859 929 S HN 0.288 nan 8.310 nan 0.000 0.453 930 N N 1.434 120.196 118.700 0.104 0.000 2.223 930 N HA 0.027 4.767 4.740 -0.001 0.000 0.185 930 N C 1.744 177.439 175.510 0.308 0.000 1.016 930 N CA 1.234 54.424 53.050 0.233 0.000 0.863 930 N CB -0.456 38.235 38.487 0.339 0.000 0.983 930 N HN 0.499 nan 8.380 nan 0.000 0.429 931 I N 0.856 121.427 120.570 0.001 0.000 2.202 931 I HA -0.212 3.958 4.170 -0.001 0.000 0.242 931 I C 2.044 178.158 176.117 -0.005 0.000 1.091 931 I CA 0.865 61.971 61.300 -0.324 0.000 1.368 931 I CB -0.158 37.541 38.000 -0.502 0.000 1.058 931 I HN 0.044 nan 8.210 nan 0.000 0.410 932 I N 0.485 121.059 120.570 0.007 0.000 2.179 932 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 932 I C 2.587 178.765 176.117 0.102 0.000 1.088 932 I CA 1.519 62.866 61.300 0.078 0.000 1.357 932 I CB -0.389 37.627 38.000 0.027 0.000 1.051 932 I HN 0.191 nan 8.210 nan 0.000 0.409 933 R N 0.652 121.184 120.500 0.054 0.000 2.193 933 R HA 0.051 4.391 4.340 -0.001 0.000 0.213 933 R C 1.160 177.430 176.300 -0.050 0.000 1.055 933 R CA 0.728 56.821 56.100 -0.011 0.000 0.995 933 R CB -0.147 30.167 30.300 0.022 0.000 0.893 933 R HN 0.507 nan 8.270 nan 0.000 0.459 934 G N 1.747 110.634 108.800 0.146 0.000 2.291 934 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.271 934 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.271 934 G C -0.137 174.923 174.900 0.266 0.000 1.099 934 G CA -0.291 44.995 45.100 0.310 0.000 0.919 934 G HN 0.234 nan 8.290 nan 0.000 0.496 935 I N 0.839 121.593 120.570 0.307 0.000 2.359 935 I HA 0.598 4.768 4.170 -0.001 0.000 0.284 935 I C 0.355 176.478 176.117 0.010 0.000 1.018 935 I CA -1.062 60.272 61.300 0.056 0.000 1.173 935 I CB 0.540 38.564 38.000 0.041 0.000 1.326 935 I HN 0.251 nan 8.210 nan 0.000 0.462 936 F N 3.656 123.417 119.950 -0.315 0.000 2.620 936 F HA 0.838 5.365 4.527 -0.000 0.000 0.320 936 F C -0.471 175.092 175.800 -0.394 0.000 1.069 936 F CA -1.206 56.405 58.000 -0.648 0.000 0.953 936 F CB 1.763 39.975 39.000 -1.313 0.000 1.322 936 F HN 0.205 nan 8.300 nan 0.000 0.479 937 S N 1.337 116.932 115.700 -0.175 0.000 2.575 937 S HA 0.641 5.111 4.470 -0.001 0.000 0.278 937 S C -1.083 173.370 174.600 -0.245 0.000 1.139 937 S CA -0.706 57.395 58.200 -0.164 0.000 0.954 937 S CB 1.113 64.245 63.200 -0.114 0.000 1.054 937 S HN 0.817 nan 8.310 nan 0.000 0.483 938 L N 3.928 125.052 121.223 -0.164 0.000 3.168 938 L HA 0.431 4.770 4.340 -0.001 0.000 0.277 938 L C -0.025 176.913 176.870 0.113 0.000 1.308 938 L CA -0.241 54.473 54.840 -0.210 0.000 0.976 938 L CB 0.371 42.352 42.059 -0.129 0.000 1.383 938 L HN 0.536 nan 8.230 nan 0.000 0.572 939 D N 0.561 121.029 120.400 0.113 0.000 2.348 939 D HA -0.013 4.626 4.640 -0.001 0.000 0.211 939 D C 0.683 177.055 176.300 0.120 0.000 0.998 939 D CA 0.800 54.858 54.000 0.097 0.000 0.873 939 D CB 0.500 41.327 40.800 0.046 0.000 0.925 939 D HN 0.407 nan 8.370 nan 0.000 0.524 940 E N 0.272 120.599 120.200 0.212 0.000 3.269 940 E HA 0.213 4.562 4.350 -0.001 0.000 0.221 940 E C -0.056 176.516 176.600 -0.046 0.000 1.113 940 E CA -0.190 56.259 56.400 0.082 0.000 1.385 940 E CB 0.471 30.223 29.700 0.087 0.000 1.345 940 E HN 0.117 nan 8.360 nan 0.000 0.435 941 M N 1.516 121.099 119.600 -0.029 0.000 3.237 941 M HA 0.115 4.594 4.480 -0.001 0.000 0.266 941 M C 0.809 177.022 176.300 -0.146 0.000 1.456 941 M CA 0.076 55.302 55.300 -0.123 0.000 1.593 941 M CB 0.070 32.642 32.600 -0.047 0.000 1.129 941 M HN -0.022 nan 8.290 nan 0.000 0.547 942 K N 0.696 120.994 120.400 -0.171 0.000 2.001 942 K HA -0.086 4.234 4.320 -0.001 0.000 0.208 942 K C 1.836 178.285 176.600 -0.251 0.000 1.048 942 K CA 1.454 57.631 56.287 -0.182 0.000 0.932 942 K CB -0.303 32.111 32.500 -0.143 0.000 0.715 942 K HN 0.636 nan 8.250 nan 0.000 0.437 943 C N 0.820 119.999 119.300 -0.201 0.000 2.336 943 C HA -0.184 4.275 4.460 -0.001 0.000 0.272 943 C C 0.983 175.828 174.990 -0.241 0.000 1.160 943 C CA 0.448 59.359 59.018 -0.178 0.000 1.783 943 C CB -0.870 26.782 27.740 -0.146 0.000 2.050 943 C HN 0.335 nan 8.230 nan 0.000 0.443 944 L N 1.437 122.537 121.223 -0.205 0.000 2.462 944 L HA 0.075 4.414 4.340 -0.001 0.000 0.272 944 L C 1.384 178.122 176.870 -0.220 0.000 1.166 944 L CA 0.102 54.857 54.840 -0.142 0.000 0.880 944 L CB 0.137 42.136 42.059 -0.101 0.000 1.142 944 L HN 0.499 nan 8.230 nan 0.000 0.473 945 H N 0.301 119.344 119.070 -0.044 0.000 2.520 945 H HA 0.025 4.581 4.556 -0.001 0.000 0.279 945 H C 0.099 175.407 175.328 -0.033 0.000 0.990 945 H CA 0.034 56.060 56.048 -0.036 0.000 1.288 945 H CB 0.571 30.314 29.762 -0.031 0.000 1.446 945 H HN 0.591 nan 8.280 nan 0.000 0.538 946 D N 1.409 121.862 120.400 0.087 0.000 2.346 946 D HA 0.002 4.641 4.640 -0.001 0.000 0.260 946 D C 1.112 177.417 176.300 0.009 0.000 1.252 946 D CA 0.002 54.028 54.000 0.044 0.000 0.895 946 D CB 0.620 41.453 40.800 0.055 0.000 1.097 946 D HN 0.163 nan 8.370 nan 0.000 0.489 947 R N 1.821 122.316 120.500 -0.008 0.000 2.115 947 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 947 R C 2.190 178.483 176.300 -0.012 0.000 1.111 947 R CA 1.275 57.361 56.100 -0.024 0.000 0.976 947 R CB -0.156 30.116 30.300 -0.046 0.000 0.870 947 R HN 0.510 nan 8.270 nan 0.000 0.445 948 S N 1.150 116.852 115.700 0.004 0.000 2.368 948 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 948 S C 1.960 176.578 174.600 0.030 0.000 1.030 948 S CA 0.913 59.130 58.200 0.029 0.000 0.999 948 S CB -0.331 62.907 63.200 0.062 0.000 0.844 948 S HN 0.056 nan 8.310 nan 0.000 0.459 949 L N 1.753 122.989 121.223 0.020 0.000 2.042 949 L HA 0.046 4.386 4.340 -0.001 0.000 0.210 949 L C 2.510 179.360 176.870 -0.032 0.000 1.076 949 L CA 1.329 56.159 54.840 -0.017 0.000 0.749 949 L CB -0.943 41.099 42.059 -0.027 0.000 0.893 949 L HN 0.385 nan 8.230 nan 0.000 0.432 950 I N -1.034 119.523 120.570 -0.021 0.000 2.226 950 I HA -0.329 3.841 4.170 -0.001 0.000 0.245 950 I C 2.567 178.691 176.117 0.011 0.000 1.100 950 I CA 1.200 62.491 61.300 -0.014 0.000 1.374 950 I CB -0.578 37.413 38.000 -0.015 0.000 1.057 950 I HN 0.242 nan 8.210 nan 0.000 0.413 951 A N 0.663 123.497 122.820 0.023 0.000 1.877 951 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 951 A C 2.191 179.822 177.584 0.078 0.000 1.186 951 A CA 1.840 53.917 52.037 0.066 0.000 0.620 951 A CB -0.591 18.450 19.000 0.067 0.000 0.822 951 A HN 0.442 nan 8.150 nan 0.000 0.443 952 E N -0.277 119.947 120.200 0.039 0.000 2.051 952 E HA -0.074 4.276 4.350 -0.001 0.000 0.192 952 E C 2.300 178.879 176.600 -0.035 0.000 0.991 952 E CA 1.070 57.486 56.400 0.026 0.000 0.799 952 E CB -0.319 29.354 29.700 -0.044 0.000 0.748 952 E HN 0.597 nan 8.360 nan 0.000 0.449 953 A N 0.698 123.467 122.820 -0.085 0.000 1.972 953 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 953 A C 2.303 179.851 177.584 -0.061 0.000 1.169 953 A CA 1.777 53.740 52.037 -0.122 0.000 0.635 953 A CB -0.782 18.164 19.000 -0.090 0.000 0.810 953 A HN 0.185 nan 8.150 nan 0.000 0.446 954 T N -0.296 114.257 114.554 -0.002 0.000 2.737 954 T HA -0.143 4.207 4.350 -0.001 0.000 0.265 954 T C 1.681 176.390 174.700 0.015 0.000 1.038 954 T CA 1.676 63.794 62.100 0.029 0.000 1.144 954 T CB -0.396 68.513 68.868 0.068 0.000 0.866 954 T HN 0.729 nan 8.240 nan 0.000 0.434 955 D N 0.607 121.026 120.400 0.033 0.000 2.104 955 D HA -0.114 4.526 4.640 -0.001 0.000 0.194 955 D C 2.018 178.307 176.300 -0.020 0.000 0.994 955 D CA 0.816 54.852 54.000 0.060 0.000 0.830 955 D CB -0.291 40.604 40.800 0.158 0.000 0.959 955 D HN 0.148 nan 8.370 nan 0.000 0.452 956 L N 0.406 121.485 121.223 -0.239 0.000 1.994 956 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 956 L C 2.186 178.932 176.870 -0.207 0.000 1.071 956 L CA 1.592 56.167 54.840 -0.441 0.000 0.745 956 L CB -0.775 40.759 42.059 -0.875 0.000 0.892 956 L HN 0.253 nan 8.230 nan 0.000 0.431 957 I N -0.433 120.044 120.570 -0.155 0.000 2.179 957 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 957 I C 2.538 178.517 176.117 -0.231 0.000 1.088 957 I CA 1.529 62.734 61.300 -0.158 0.000 1.357 957 I CB -0.531 37.420 38.000 -0.082 0.000 1.051 957 I HN 0.465 nan 8.210 nan 0.000 0.409 958 S N 0.151 115.751 115.700 -0.167 0.000 2.419 958 S HA -0.231 4.238 4.470 -0.001 0.000 0.233 958 S C 1.866 176.418 174.600 -0.079 0.000 1.016 958 S CA 0.958 59.063 58.200 -0.159 0.000 0.974 958 S CB -0.460 62.810 63.200 0.116 0.000 0.786 958 S HN 0.504 nan 8.310 nan 0.000 0.492 959 Q N 0.645 120.419 119.800 -0.043 0.000 2.016 959 Q HA 0.051 4.390 4.340 -0.001 0.000 0.200 959 Q C 2.355 178.334 176.000 -0.035 0.000 0.978 959 Q CA 1.645 57.446 55.803 -0.002 0.000 0.833 959 Q CB -0.328 28.426 28.738 0.026 0.000 0.895 959 Q HN 0.599 nan 8.270 nan 0.000 0.427 960 M N 0.479 120.015 119.600 -0.107 0.000 2.149 960 M HA -0.149 4.331 4.480 -0.001 0.000 0.261 960 M C 1.919 178.141 176.300 -0.130 0.000 1.064 960 M CA 1.316 56.535 55.300 -0.135 0.000 1.102 960 M CB -0.235 32.211 32.600 -0.256 0.000 1.369 960 M HN 0.293 nan 8.290 nan 0.000 0.408 961 I N -2.572 117.845 120.570 -0.255 0.000 3.858 961 I HA 0.210 4.380 4.170 -0.001 0.000 0.325 961 I C 0.202 176.353 176.117 0.057 0.000 1.403 961 I CA -0.554 60.548 61.300 -0.330 0.000 1.169 961 I CB -0.405 37.161 38.000 -0.722 0.000 1.077 961 I HN -0.032 nan 8.210 nan 0.000 0.403 962 D N 1.885 122.358 120.400 0.122 0.000 2.423 962 D HA -0.125 4.514 4.640 -0.001 0.000 0.238 962 D C 0.892 177.393 176.300 0.335 0.000 1.142 962 D CA 0.303 54.446 54.000 0.237 0.000 0.884 962 D CB 0.635 41.532 40.800 0.162 0.000 1.199 962 D HN 0.374 nan 8.370 nan 0.000 0.438 963 H N 2.479 121.705 119.070 0.259 0.000 2.491 963 H HA -0.124 4.432 4.556 -0.000 0.000 0.290 963 H C -0.229 175.144 175.328 0.074 0.000 1.050 963 H CA 0.668 56.820 56.048 0.174 0.000 1.309 963 H CB 0.547 30.410 29.762 0.169 0.000 1.392 963 H HN 0.368 nan 8.280 nan 0.000 0.554 964 D N 0.148 120.611 120.400 0.104 0.000 2.313 964 D HA 0.094 4.733 4.640 -0.001 0.000 0.239 964 D C -1.754 174.548 176.300 0.003 0.000 1.142 964 D CA -2.446 51.568 54.000 0.023 0.000 0.847 964 D CB 1.746 42.589 40.800 0.070 0.000 1.082 964 D HN 0.091 nan 8.370 nan 0.000 0.480 965 P HA -0.059 nan 4.420 nan 0.000 0.218 965 P C 1.408 178.703 177.300 -0.008 0.000 1.149 965 P CA 0.845 63.921 63.100 -0.039 0.000 0.817 965 P CB 0.283 31.931 31.700 -0.087 0.000 0.785 966 L N -1.058 120.162 121.223 -0.006 0.000 2.313 966 L HA -0.023 4.317 4.340 -0.001 0.000 0.214 966 L C 2.126 179.012 176.870 0.027 0.000 1.119 966 L CA 1.105 55.948 54.840 0.006 0.000 0.809 966 L CB -0.606 41.453 42.059 -0.000 0.000 0.933 966 L HN -0.059 nan 8.230 nan 0.000 0.449 967 K N 0.357 120.781 120.400 0.039 0.000 2.365 967 K HA 0.041 4.361 4.320 -0.001 0.000 0.197 967 K C 0.450 177.086 176.600 0.059 0.000 1.042 967 K CA 0.142 56.461 56.287 0.053 0.000 0.987 967 K CB 0.168 32.708 32.500 0.067 0.000 0.779 967 K HN 0.273 nan 8.250 nan 0.000 0.484 968 R N 2.447 122.981 120.500 0.056 0.000 2.442 968 R HA 0.076 4.416 4.340 -0.001 0.000 0.291 968 R C -2.269 174.066 176.300 0.058 0.000 1.069 968 R CA -1.435 54.699 56.100 0.056 0.000 1.022 968 R CB 0.068 30.406 30.300 0.063 0.000 0.976 968 R HN 0.043 nan 8.270 nan 0.000 0.443 969 P HA -0.029 nan 4.420 nan 0.000 0.272 969 P C -0.142 177.204 177.300 0.078 0.000 1.230 969 P CA -0.289 62.859 63.100 0.081 0.000 0.788 969 P CB 0.562 32.320 31.700 0.097 0.000 0.949 970 T N -2.378 112.233 114.554 0.094 0.000 2.788 970 T HA 0.333 4.683 4.350 -0.001 0.000 0.287 970 T C 1.544 176.301 174.700 0.095 0.000 1.007 970 T CA 0.019 62.182 62.100 0.106 0.000 1.005 970 T CB 0.230 69.163 68.868 0.108 0.000 1.012 970 T HN 0.410 nan 8.240 nan 0.000 0.530 971 A N 0.990 123.867 122.820 0.095 0.000 1.940 971 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 971 A C 2.293 179.898 177.584 0.035 0.000 1.176 971 A CA 1.970 54.013 52.037 0.010 0.000 0.631 971 A CB -0.969 17.954 19.000 -0.129 0.000 0.814 971 A HN 0.842 nan 8.150 nan 0.000 0.446 972 M N -0.411 119.228 119.600 0.064 0.000 2.156 972 M HA -0.024 4.455 4.480 -0.001 0.000 0.264 972 M C 1.969 178.340 176.300 0.118 0.000 1.067 972 M CA 1.974 57.321 55.300 0.078 0.000 1.131 972 M CB -0.298 32.352 32.600 0.083 0.000 1.368 972 M HN 0.426 nan 8.290 nan 0.000 0.416 973 K N -0.765 119.717 120.400 0.137 0.000 2.147 973 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 973 K C 1.529 178.251 176.600 0.203 0.000 1.049 973 K CA 1.361 57.754 56.287 0.176 0.000 0.936 973 K CB -0.070 32.533 32.500 0.171 0.000 0.722 973 K HN 0.248 nan 8.250 nan 0.000 0.446 974 V N 1.652 121.672 119.914 0.177 0.000 2.295 974 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 974 V C 2.245 178.550 176.094 0.351 0.000 1.049 974 V CA 1.636 64.079 62.300 0.239 0.000 1.024 974 V CB -0.354 31.560 31.823 0.153 0.000 0.648 974 V HN 0.333 nan 8.190 nan 0.000 0.447 975 L N -0.520 120.810 121.223 0.177 0.000 2.131 975 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 975 L C 2.620 179.641 176.870 0.252 0.000 1.092 975 L CA 1.412 56.286 54.840 0.057 0.000 0.759 975 L CB -0.521 41.521 42.059 -0.029 0.000 0.903 975 L HN 0.245 nan 8.230 nan 0.000 0.435 976 R N -1.608 119.057 120.500 0.275 0.000 2.276 976 R HA -0.022 4.318 4.340 -0.001 0.000 0.203 976 R C 0.763 177.238 176.300 0.292 0.000 1.017 976 R CA -0.080 56.213 56.100 0.322 0.000 1.010 976 R CB -0.337 30.120 30.300 0.261 0.000 0.900 976 R HN 0.342 nan 8.270 nan 0.000 0.469 977 H N 2.497 121.656 119.070 0.149 0.000 2.948 977 H HA -0.001 4.555 4.556 -0.001 0.000 0.351 977 H C -1.468 173.458 175.328 -0.670 0.000 1.079 977 H CA -1.062 54.867 56.048 -0.199 0.000 1.407 977 H CB 1.385 31.082 29.762 -0.108 0.000 1.373 977 H HN -0.105 nan 8.280 nan 0.000 0.605 978 P HA -0.167 nan 4.420 nan 0.000 0.225 978 P C 1.777 178.548 177.300 -0.880 0.000 1.148 978 P CA 0.430 62.266 63.100 -2.106 0.000 0.779 978 P CB 0.194 30.574 31.700 -2.200 0.000 0.780 979 L N -0.689 120.281 121.223 -0.422 0.000 2.081 979 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 979 L C 1.903 178.521 176.870 -0.420 0.000 1.080 979 L CA 1.979 56.559 54.840 -0.435 0.000 0.754 979 L CB -1.365 40.312 42.059 -0.638 0.000 0.893 979 L HN -0.183 nan 8.230 nan 0.000 0.433 980 F N -2.257 117.675 119.950 -0.031 0.000 2.789 980 F HA 0.056 4.582 4.527 -0.000 0.000 0.300 980 F C 0.601 176.522 175.800 0.201 0.000 1.132 980 F CA -0.785 57.258 58.000 0.071 0.000 1.404 980 F CB -0.680 38.379 39.000 0.100 0.000 1.114 980 F HN -0.009 nan 8.300 nan 0.000 0.584 981 W N 3.427 124.763 121.300 0.060 0.000 2.170 981 W HA 0.250 4.910 4.660 -0.000 0.000 0.336 981 W C -1.790 174.716 176.519 -0.022 0.000 1.283 981 W CA -2.883 54.463 57.345 0.002 0.000 1.224 981 W CB -0.719 28.700 29.460 -0.068 0.000 1.132 981 W HN -0.154 nan 8.180 nan 0.000 0.571 982 P HA 0.138 nan 4.420 nan 0.000 0.274 982 P C 0.293 177.588 177.300 -0.008 0.000 1.256 982 P CA -0.129 63.012 63.100 0.069 0.000 0.795 982 P CB 1.175 32.894 31.700 0.031 0.000 1.038 983 K N 0.161 120.508 120.400 -0.087 0.000 2.211 983 K HA -0.079 4.241 4.320 -0.001 0.000 0.203 983 K C 2.138 178.582 176.600 -0.261 0.000 1.050 983 K CA 1.735 57.828 56.287 -0.323 0.000 0.945 983 K CB -0.325 32.072 32.500 -0.172 0.000 0.732 983 K HN 0.518 nan 8.250 nan 0.000 0.451 984 S N 1.447 117.096 115.700 -0.085 0.000 2.368 984 S HA -0.184 4.285 4.470 -0.001 0.000 0.224 984 S C 2.043 176.631 174.600 -0.019 0.000 1.029 984 S CA 1.121 59.300 58.200 -0.034 0.000 0.988 984 S CB -0.139 63.054 63.200 -0.010 0.000 0.838 984 S HN 0.237 nan 8.310 nan 0.000 0.462 985 K N 1.465 121.852 120.400 -0.021 0.000 2.057 985 K HA -0.061 4.259 4.320 -0.001 0.000 0.207 985 K C 2.186 178.855 176.600 0.114 0.000 1.049 985 K CA 1.253 57.549 56.287 0.016 0.000 0.931 985 K CB -0.138 32.253 32.500 -0.182 0.000 0.714 985 K HN 0.366 nan 8.250 nan 0.000 0.440 986 K N 0.427 120.879 120.400 0.087 0.000 2.026 986 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 986 K C 2.105 178.814 176.600 0.181 0.000 1.048 986 K CA 1.245 57.645 56.287 0.188 0.000 0.929 986 K CB -0.243 32.191 32.500 -0.109 0.000 0.713 986 K HN 0.081 nan 8.250 nan 0.000 0.439 987 L N 1.970 123.207 121.223 0.023 0.000 1.994 987 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 987 L C 2.206 179.079 176.870 0.005 0.000 1.071 987 L CA 1.953 56.883 54.840 0.150 0.000 0.745 987 L CB -0.647 41.497 42.059 0.142 0.000 0.892 987 L HN 0.093 nan 8.230 nan 0.000 0.431 988 E N -0.808 119.378 120.200 -0.022 0.000 2.097 988 E HA -0.319 4.030 4.350 -0.001 0.000 0.196 988 E C 2.079 178.573 176.600 -0.176 0.000 1.000 988 E CA 1.803 58.169 56.400 -0.058 0.000 0.804 988 E CB -0.646 29.133 29.700 0.131 0.000 0.740 988 E HN 0.499 nan 8.360 nan 0.000 0.454 989 F N 0.562 120.263 119.950 -0.416 0.000 2.091 989 F HA -0.203 4.324 4.527 -0.001 0.000 0.299 989 F C 1.856 177.458 175.800 -0.331 0.000 1.103 989 F CA 1.709 59.262 58.000 -0.744 0.000 1.228 989 F CB -0.351 38.422 39.000 -0.377 0.000 0.984 989 F HN 0.052 nan 8.300 nan 0.000 0.477 990 L N -0.447 120.707 121.223 -0.115 0.000 2.093 990 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 990 L C 2.475 179.200 176.870 -0.241 0.000 1.085 990 L CA 0.967 55.713 54.840 -0.156 0.000 0.755 990 L CB -0.755 41.328 42.059 0.041 0.000 0.904 990 L HN 0.244 nan 8.230 nan 0.000 0.435 991 L N -0.552 120.531 121.223 -0.233 0.000 2.027 991 L HA -0.180 4.160 4.340 -0.001 0.000 0.206 991 L C 2.768 179.503 176.870 -0.224 0.000 1.074 991 L CA 1.096 55.798 54.840 -0.231 0.000 0.745 991 L CB -0.567 41.308 42.059 -0.307 0.000 0.898 991 L HN 0.190 nan 8.230 nan 0.000 0.433 992 K N 0.041 120.276 120.400 -0.275 0.000 2.057 992 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 992 K C 2.111 178.534 176.600 -0.294 0.000 1.049 992 K CA 1.091 57.229 56.287 -0.249 0.000 0.931 992 K CB -0.588 31.744 32.500 -0.280 0.000 0.714 992 K HN 0.174 nan 8.250 nan 0.000 0.440 993 V N 1.173 120.824 119.914 -0.438 0.000 2.343 993 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 993 V C 2.619 178.523 176.094 -0.317 0.000 1.051 993 V CA 1.987 64.046 62.300 -0.402 0.000 1.036 993 V CB -0.488 31.035 31.823 -0.500 0.000 0.654 993 V HN 0.363 nan 8.190 nan 0.000 0.451 994 S N -0.079 115.451 115.700 -0.284 0.000 2.368 994 S HA -0.224 4.245 4.470 -0.001 0.000 0.225 994 S C 1.712 176.188 174.600 -0.206 0.000 1.030 994 S CA 1.859 59.911 58.200 -0.248 0.000 0.999 994 S CB -0.423 62.662 63.200 -0.193 0.000 0.844 994 S HN 0.660 nan 8.310 nan 0.000 0.459 995 D N 0.593 120.889 120.400 -0.173 0.000 2.219 995 D HA -0.036 4.604 4.640 -0.001 0.000 0.205 995 D C 2.079 178.302 176.300 -0.128 0.000 0.970 995 D CA 0.645 54.563 54.000 -0.137 0.000 0.851 995 D CB -0.327 40.406 40.800 -0.111 0.000 0.943 995 D HN 0.298 nan 8.370 nan 0.000 0.488 996 R N 0.844 121.257 120.500 -0.145 0.000 2.075 996 R HA 0.034 4.373 4.340 -0.001 0.000 0.232 996 R C 2.028 178.247 176.300 -0.135 0.000 1.126 996 R CA 0.878 56.906 56.100 -0.119 0.000 0.963 996 R CB -0.726 29.505 30.300 -0.114 0.000 0.858 996 R HN 0.160 nan 8.270 nan 0.000 0.435 997 L N 0.842 121.941 121.223 -0.207 0.000 2.456 997 L HA -0.025 4.314 4.340 -0.001 0.000 0.224 997 L C 1.732 178.502 176.870 -0.166 0.000 1.148 997 L CA 0.646 55.345 54.840 -0.235 0.000 0.825 997 L CB -0.349 41.465 42.059 -0.408 0.000 0.937 997 L HN 0.220 nan 8.230 nan 0.000 0.450 998 E N 0.344 120.460 120.200 -0.139 0.000 2.274 998 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 998 E C 2.173 178.726 176.600 -0.080 0.000 0.996 998 E CA 0.925 57.261 56.400 -0.108 0.000 0.840 998 E CB 0.134 29.772 29.700 -0.102 0.000 0.772 998 E HN 0.556 nan 8.360 nan 0.000 0.491 999 I N 1.036 121.563 120.570 -0.071 0.000 2.500 999 I HA -0.111 4.059 4.170 -0.001 0.000 0.252 999 I C 0.911 177.002 176.117 -0.043 0.000 1.142 999 I CA 0.445 61.715 61.300 -0.050 0.000 1.451 999 I CB 0.018 37.995 38.000 -0.040 0.000 1.093 999 I HN -0.175 nan 8.210 nan 0.000 0.430 1000 E N 2.204 122.373 120.200 -0.050 0.000 2.415 1000 E HA -0.036 4.314 4.350 -0.001 0.000 0.262 1000 E C -0.172 176.407 176.600 -0.036 0.000 1.038 1000 E CA 0.014 56.391 56.400 -0.038 0.000 0.921 1000 E CB 0.163 29.838 29.700 -0.042 0.000 0.950 1000 E HN 0.071 nan 8.360 nan 0.000 0.438 1001 N N 1.074 119.760 118.700 -0.024 0.000 2.475 1001 N HA 0.036 4.776 4.740 -0.001 0.000 0.267 1001 N C 0.705 176.200 175.510 -0.024 0.000 1.169 1001 N CA 0.358 53.395 53.050 -0.021 0.000 0.947 1001 N CB 0.739 39.219 38.487 -0.013 0.000 1.061 1001 N HN 0.489 nan 8.380 nan 0.000 0.466 1002 R N 2.443 122.927 120.500 -0.026 0.000 2.128 1002 R HA 0.059 4.398 4.340 -0.001 0.000 0.211 1002 R C 1.948 178.236 176.300 -0.021 0.000 1.067 1002 R CA 1.708 57.789 56.100 -0.030 0.000 1.010 1002 R CB -1.939 28.341 30.300 -0.032 0.000 0.922 1002 R HN 0.763 nan 8.270 nan 0.000 0.457 1003 D N 1.816 122.209 120.400 -0.011 0.000 2.205 1003 D HA -0.104 4.535 4.640 -0.001 0.000 0.190 1003 D C -0.956 175.342 176.300 -0.004 0.000 1.002 1003 D CA 1.554 55.552 54.000 -0.003 0.000 0.848 1003 D CB -1.608 39.191 40.800 -0.001 0.000 0.975 1003 D HN 0.537 nan 8.370 nan 0.000 0.449 1004 P HA 0.400 nan 4.420 nan 0.000 0.303 1004 P C -2.900 174.394 177.300 -0.009 0.000 1.370 1004 P CA -1.692 61.405 63.100 -0.006 0.000 0.854 1004 P CB 1.407 33.106 31.700 -0.002 0.000 0.946 1005 P HA -0.031 nan 4.420 nan 0.000 0.265 1005 P C 0.337 177.636 177.300 -0.002 0.000 1.193 1005 P CA 0.305 63.396 63.100 -0.015 0.000 0.765 1005 P CB 0.466 32.154 31.700 -0.019 0.000 0.823 1006 S N 2.057 117.758 115.700 0.000 0.000 2.608 1006 S HA 0.281 4.750 4.470 -0.001 0.000 0.261 1006 S C 1.664 176.276 174.600 0.021 0.000 1.314 1006 S CA 0.005 58.210 58.200 0.009 0.000 0.992 1006 S CB 0.340 63.544 63.200 0.007 0.000 0.935 1006 S HN 0.521 nan 8.310 nan 0.000 0.564 1007 A N 0.863 123.696 122.820 0.022 0.000 1.917 1007 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 1007 A C 2.081 179.693 177.584 0.045 0.000 1.182 1007 A CA 1.808 53.861 52.037 0.026 0.000 0.633 1007 A CB -1.096 17.916 19.000 0.020 0.000 0.819 1007 A HN 0.935 nan 8.150 nan 0.000 0.448 1008 L N -0.450 120.811 121.223 0.062 0.000 2.027 1008 L HA -0.068 4.271 4.340 -0.001 0.000 0.206 1008 L C 2.330 179.320 176.870 0.201 0.000 1.074 1008 L CA 1.679 56.590 54.840 0.118 0.000 0.745 1008 L CB -0.528 41.601 42.059 0.116 0.000 0.898 1008 L HN 0.401 nan 8.230 nan 0.000 0.433 1009 L N -1.315 119.985 121.223 0.129 0.000 2.079 1009 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 1009 L C 2.553 179.510 176.870 0.144 0.000 1.081 1009 L CA 1.618 56.532 54.840 0.123 0.000 0.752 1009 L CB -0.442 41.629 42.059 0.021 0.000 0.896 1009 L HN 0.343 nan 8.230 nan 0.000 0.433 1010 M N -0.980 118.673 119.600 0.088 0.000 2.213 1010 M HA -0.181 4.299 4.480 -0.001 0.000 0.263 1010 M C 2.190 178.529 176.300 0.064 0.000 1.062 1010 M CA 1.406 56.743 55.300 0.063 0.000 1.105 1010 M CB -0.303 32.318 32.600 0.034 0.000 1.385 1010 M HN 0.094 nan 8.290 nan 0.000 0.417 1011 K N 0.064 120.499 120.400 0.059 0.000 2.097 1011 K HA -0.072 4.248 4.320 -0.001 0.000 0.206 1011 K C 1.765 178.325 176.600 -0.067 0.000 1.049 1011 K CA 1.504 57.775 56.287 -0.027 0.000 0.933 1011 K CB -0.469 31.979 32.500 -0.087 0.000 0.717 1011 K HN 0.299 nan 8.250 nan 0.000 0.442 1012 F N 1.588 121.536 119.950 -0.003 0.000 2.128 1012 F HA -0.157 4.370 4.527 -0.001 0.000 0.295 1012 F C 2.273 178.084 175.800 0.018 0.000 1.100 1012 F CA 1.332 59.334 58.000 0.003 0.000 1.260 1012 F CB -0.390 38.602 39.000 -0.013 0.000 1.009 1012 F HN 0.064 nan 8.300 nan 0.000 0.476 1013 D N 0.037 120.559 120.400 0.204 0.000 2.149 1013 D HA -0.192 4.448 4.640 -0.001 0.000 0.198 1013 D C 2.168 178.528 176.300 0.100 0.000 0.990 1013 D CA 1.303 55.380 54.000 0.128 0.000 0.839 1013 D CB -0.194 40.655 40.800 0.081 0.000 0.948 1013 D HN 0.183 nan 8.370 nan 0.000 0.460 1014 A N -0.251 122.611 122.820 0.070 0.000 1.969 1014 A HA 0.058 4.378 4.320 -0.001 0.000 0.218 1014 A C 2.236 179.855 177.584 0.058 0.000 1.169 1014 A CA 1.626 53.692 52.037 0.048 0.000 0.635 1014 A CB -0.857 18.152 19.000 0.015 0.000 0.810 1014 A HN 0.323 nan 8.150 nan 0.000 0.445 1015 G N -1.147 107.687 108.800 0.056 0.000 2.848 1015 G HA2 0.119 4.079 3.960 -0.001 0.000 0.208 1015 G HA3 0.119 4.079 3.960 -0.001 0.000 0.208 1015 G C 1.387 176.394 174.900 0.178 0.000 1.152 1015 G CA 0.838 45.993 45.100 0.091 0.000 0.789 1015 G HN 0.445 nan 8.290 nan 0.000 0.531 1016 S N 0.843 116.639 115.700 0.160 0.000 2.382 1016 S HA -0.098 4.371 4.470 -0.001 0.000 0.228 1016 S C 1.967 176.674 174.600 0.180 0.000 1.027 1016 S CA 1.032 59.335 58.200 0.171 0.000 0.991 1016 S CB -0.129 63.169 63.200 0.164 0.000 0.823 1016 S HN 0.350 nan 8.310 nan 0.000 0.469 1017 D N 0.755 121.257 120.400 0.169 0.000 2.116 1017 D HA -0.115 4.525 4.640 -0.001 0.000 0.193 1017 D C 1.589 178.005 176.300 0.194 0.000 0.998 1017 D CA 0.966 55.064 54.000 0.162 0.000 0.836 1017 D CB -0.330 40.554 40.800 0.141 0.000 0.951 1017 D HN 0.372 nan 8.370 nan 0.000 0.449 1018 F N 1.280 121.274 119.950 0.072 0.000 2.102 1018 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 1018 F C 2.213 178.071 175.800 0.097 0.000 1.105 1018 F CA 1.079 59.121 58.000 0.070 0.000 1.239 1018 F CB -0.286 38.746 39.000 0.053 0.000 0.991 1018 F HN -0.210 nan 8.300 nan 0.000 0.474 1019 V N 0.531 120.507 119.914 0.103 0.000 2.488 1019 V HA -0.085 4.035 4.120 -0.001 0.000 0.246 1019 V C 0.997 177.175 176.094 0.140 0.000 1.046 1019 V CA 1.221 63.546 62.300 0.043 0.000 1.053 1019 V CB -0.334 31.555 31.823 0.110 0.000 0.679 1019 V HN 0.174 nan 8.190 nan 0.000 0.458 1020 I N 0.838 121.511 120.570 0.172 0.000 2.697 1020 I HA 0.232 4.401 4.170 -0.001 0.000 0.279 1020 I C -1.935 174.291 176.117 0.182 0.000 1.171 1020 I CA -1.386 60.071 61.300 0.261 0.000 1.135 1020 I CB 1.456 39.639 38.000 0.306 0.000 1.445 1020 I HN 0.139 nan 8.210 nan 0.000 0.541 1021 P HA -0.129 nan 4.420 nan 0.000 0.220 1021 P C 1.630 178.977 177.300 0.078 0.000 1.148 1021 P CA 1.065 64.211 63.100 0.076 0.000 0.803 1021 P CB 0.154 31.870 31.700 0.026 0.000 0.782 1022 S N -1.261 114.494 115.700 0.092 0.000 2.447 1022 S HA 0.069 4.538 4.470 -0.001 0.000 0.233 1022 S C 1.867 176.524 174.600 0.094 0.000 1.006 1022 S CA 0.889 59.135 58.200 0.077 0.000 0.957 1022 S CB -1.667 61.576 63.200 0.072 0.000 0.773 1022 S HN 0.301 nan 8.310 nan 0.000 0.507 1023 G N 0.740 109.622 108.800 0.136 0.000 2.148 1023 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.254 1023 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.254 1023 G C -0.237 174.743 174.900 0.133 0.000 0.981 1023 G CA 0.315 45.498 45.100 0.137 0.000 0.670 1023 G HN 0.810 nan 8.290 nan 0.000 0.528 1024 D N -0.539 119.951 120.400 0.150 0.000 2.319 1024 D HA 0.344 4.984 4.640 -0.001 0.000 0.237 1024 D C 1.266 177.676 176.300 0.183 0.000 1.353 1024 D CA -0.400 53.646 54.000 0.076 0.000 0.992 1024 D CB -0.353 40.456 40.800 0.015 0.000 1.368 1024 D HN 0.259 nan 8.370 nan 0.000 0.564 1025 W N 2.597 124.056 121.300 0.265 0.000 2.800 1025 W HA 0.030 4.690 4.660 -0.000 0.000 0.249 1025 W C 0.473 177.274 176.519 0.469 0.000 1.294 1025 W CA 0.375 57.986 57.345 0.443 0.000 1.402 1025 W CB -1.102 28.555 29.460 0.327 0.000 1.126 1025 W HN 0.184 nan 8.180 nan 0.000 0.652 1026 T N 3.012 117.496 114.554 -0.116 0.000 2.699 1026 T HA -0.245 4.105 4.350 -0.001 0.000 0.268 1026 T C 2.535 177.321 174.700 0.144 0.000 1.036 1026 T CA 3.028 65.098 62.100 -0.050 0.000 1.147 1026 T CB -0.898 67.830 68.868 -0.233 0.000 0.862 1026 T HN 0.204 nan 8.240 nan 0.000 0.446 1027 V N 1.934 121.890 119.914 0.069 0.000 2.453 1027 V HA -0.186 3.933 4.120 -0.001 0.000 0.252 1027 V C 2.352 178.421 176.094 -0.042 0.000 1.068 1027 V CA 1.945 64.254 62.300 0.016 0.000 1.070 1027 V CB -0.618 31.201 31.823 -0.006 0.000 0.664 1027 V HN 0.265 nan 8.190 nan 0.000 0.461 1028 K N -0.808 119.545 120.400 -0.079 0.000 2.432 1028 K HA 0.167 4.486 4.320 -0.001 0.000 0.196 1028 K C -0.014 176.215 176.600 -0.618 0.000 1.038 1028 K CA 0.267 56.301 56.287 -0.420 0.000 0.986 1028 K CB -0.074 32.006 32.500 -0.701 0.000 0.782 1028 K HN 0.652 nan 8.250 nan 0.000 0.485 1029 F N 0.779 120.655 119.950 -0.124 0.000 2.541 1029 F HA 0.245 4.772 4.527 -0.001 0.000 0.331 1029 F C 1.104 176.857 175.800 -0.078 0.000 1.057 1029 F CA -0.870 56.989 58.000 -0.235 0.000 0.975 1029 F CB 0.417 39.158 39.000 -0.430 0.000 1.246 1029 F HN -0.080 nan 8.300 nan 0.000 0.484 1030 D N 0.276 120.785 120.400 0.181 0.000 2.361 1030 D HA 0.412 5.051 4.640 -0.001 0.000 0.239 1030 D C 1.068 177.491 176.300 0.206 0.000 1.200 1030 D CA 0.259 54.356 54.000 0.162 0.000 0.915 1030 D CB 0.359 41.260 40.800 0.169 0.000 1.170 1030 D HN 0.765 nan 8.370 nan 0.000 0.444 1031 K N -0.646 119.829 120.400 0.126 0.000 2.063 1031 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 1031 K C 2.515 179.180 176.600 0.108 0.000 1.048 1031 K CA 2.621 58.967 56.287 0.099 0.000 0.928 1031 K CB -1.571 30.962 32.500 0.055 0.000 0.713 1031 K HN 0.859 nan 8.250 nan 0.000 0.442 1032 T N -1.952 112.669 114.554 0.111 0.000 2.867 1032 T HA -0.068 4.282 4.350 -0.001 0.000 0.268 1032 T C 1.871 176.631 174.700 0.099 0.000 1.057 1032 T CA 1.235 63.384 62.100 0.081 0.000 1.136 1032 T CB -0.500 68.407 68.868 0.065 0.000 0.874 1032 T HN 0.425 nan 8.240 nan 0.000 0.466 1033 F N 2.725 122.697 119.950 0.036 0.000 2.120 1033 F HA -0.086 4.441 4.527 -0.001 0.000 0.300 1033 F C 2.946 178.728 175.800 -0.031 0.000 1.095 1033 F CA 2.575 60.590 58.000 0.026 0.000 1.249 1033 F CB -0.452 38.619 39.000 0.117 0.000 0.995 1033 F HN 0.253 nan 8.300 nan 0.000 0.480 1034 M N -0.043 119.658 119.600 0.168 0.000 2.334 1034 M HA 0.062 4.542 4.480 -0.001 0.000 0.266 1034 M C 1.893 178.132 176.300 -0.101 0.000 1.082 1034 M CA 2.158 57.460 55.300 0.003 0.000 1.141 1034 M CB -2.412 30.246 32.600 0.097 0.000 1.380 1034 M HN 0.422 nan 8.290 nan 0.000 0.440 1035 D N 1.772 122.143 120.400 -0.048 0.000 2.182 1035 D HA -0.224 4.416 4.640 -0.001 0.000 0.201 1035 D C 1.699 177.947 176.300 -0.088 0.000 0.986 1035 D CA 1.853 55.821 54.000 -0.054 0.000 0.847 1035 D CB -0.945 39.841 40.800 -0.024 0.000 0.942 1035 D HN 0.874 nan 8.370 nan 0.000 0.467 1036 N N 0.151 118.774 118.700 -0.129 0.000 2.368 1036 N HA 0.115 4.855 4.740 -0.001 0.000 0.176 1036 N C 2.118 177.520 175.510 -0.181 0.000 1.021 1036 N CA 2.129 55.093 53.050 -0.143 0.000 0.888 1036 N CB -0.478 37.921 38.487 -0.147 0.000 0.995 1036 N HN 0.593 nan 8.380 nan 0.000 0.437 1037 L N 0.526 121.582 121.223 -0.278 0.000 2.044 1037 L HA 0.177 4.517 4.340 -0.001 0.000 0.205 1037 L C 2.819 179.502 176.870 -0.312 0.000 1.075 1037 L CA 2.687 57.316 54.840 -0.352 0.000 0.747 1037 L CB -2.175 39.542 42.059 -0.570 0.000 0.903 1037 L HN 0.597 nan 8.230 nan 0.000 0.435 1038 E N 0.241 120.274 120.200 -0.278 0.000 2.347 1038 E HA -0.028 4.321 4.350 -0.001 0.000 0.196 1038 E C 2.449 179.066 176.600 0.028 0.000 1.008 1038 E CA 1.818 58.157 56.400 -0.101 0.000 0.852 1038 E CB -1.123 28.524 29.700 -0.088 0.000 0.783 1038 E HN 0.903 nan 8.360 nan 0.000 0.505 1039 R N -1.035 119.455 120.500 -0.017 0.000 2.120 1039 R HA -0.014 4.325 4.340 -0.001 0.000 0.234 1039 R C 2.597 178.913 176.300 0.028 0.000 1.123 1039 R CA 2.452 58.550 56.100 -0.003 0.000 0.975 1039 R CB -2.031 28.250 30.300 -0.032 0.000 0.866 1039 R HN 1.003 nan 8.270 nan 0.000 0.446 1040 Y N -0.134 120.201 120.300 0.059 0.000 2.138 1040 Y HA 0.345 4.895 4.550 -0.001 0.000 0.286 1040 Y C 2.048 178.002 175.900 0.090 0.000 1.115 1040 Y CA 1.523 59.665 58.100 0.069 0.000 1.105 1040 Y CB -0.236 38.271 38.460 0.079 0.000 1.004 1040 Y HN 0.471 nan 8.280 nan 0.000 0.494 1041 R N -0.111 120.496 120.500 0.177 0.000 3.006 1041 R HA 0.582 4.921 4.340 -0.001 0.000 0.235 1041 R C -0.128 176.214 176.300 0.069 0.000 1.362 1041 R CA -0.050 56.084 56.100 0.056 0.000 1.067 1041 R CB 1.109 31.345 30.300 -0.107 0.000 1.396 1041 R HN 0.463 nan 8.270 nan 0.000 0.504 1042 K N 0.897 121.259 120.400 -0.063 0.000 2.218 1042 K HA 0.266 4.586 4.320 -0.001 0.000 0.276 1042 K C -1.402 175.089 176.600 -0.182 0.000 1.022 1042 K CA 0.211 56.456 56.287 -0.071 0.000 0.946 1042 K CB 0.395 32.836 32.500 -0.099 0.000 1.000 1042 K HN 0.527 nan 8.250 nan 0.000 0.468 1043 Y N 2.048 122.320 120.300 -0.047 0.000 2.373 1043 Y HA 0.210 4.759 4.550 -0.001 0.000 0.327 1043 Y C 0.073 175.984 175.900 0.018 0.000 1.036 1043 Y CA -0.773 57.375 58.100 0.080 0.000 1.265 1043 Y CB 1.190 39.733 38.460 0.137 0.000 1.108 1043 Y HN 0.735 nan 8.280 nan 0.000 0.471 1044 H N 1.940 121.155 119.070 0.241 0.000 2.955 1044 H HA 0.035 4.591 4.556 -0.001 0.000 0.290 1044 H C 1.013 176.487 175.328 0.242 0.000 1.047 1044 H CA 0.735 56.896 56.048 0.188 0.000 1.484 1044 H CB 1.286 31.139 29.762 0.152 0.000 1.501 1044 H HN 0.742 nan 8.280 nan 0.000 0.521 1045 S N 1.560 117.313 115.700 0.089 0.000 2.555 1045 S HA -0.132 4.337 4.470 -0.001 0.000 0.230 1045 S C 1.845 176.389 174.600 -0.093 0.000 0.978 1045 S CA 0.667 58.703 58.200 -0.274 0.000 0.934 1045 S CB 0.048 63.069 63.200 -0.299 0.000 0.766 1045 S HN 0.615 nan 8.310 nan 0.000 0.533 1046 S N 0.438 116.260 115.700 0.203 0.000 2.497 1046 S HA 0.286 4.755 4.470 -0.001 0.000 0.218 1046 S C 0.494 175.314 174.600 0.367 0.000 1.023 1046 S CA -0.546 57.812 58.200 0.265 0.000 0.913 1046 S CB -0.235 63.070 63.200 0.175 0.000 0.800 1046 S HN 0.343 nan 8.310 nan 0.000 0.505 1047 K N 1.034 121.674 120.400 0.399 0.000 2.270 1047 K HA 0.259 4.579 4.320 -0.001 0.000 0.276 1047 K C 0.451 177.204 176.600 0.255 0.000 1.023 1047 K CA -0.348 56.109 56.287 0.283 0.000 0.955 1047 K CB 1.125 33.744 32.500 0.199 0.000 0.975 1047 K HN 0.098 nan 8.250 nan 0.000 0.471 1048 L N 4.062 125.365 121.223 0.133 0.000 2.240 1048 L HA -0.129 4.211 4.340 -0.001 0.000 0.211 1048 L C 2.638 179.471 176.870 -0.062 0.000 1.106 1048 L CA 1.513 56.365 54.840 0.019 0.000 0.793 1048 L CB -0.591 41.536 42.059 0.114 0.000 0.927 1048 L HN 0.833 nan 8.230 nan 0.000 0.446 1049 M N -1.487 118.096 119.600 -0.029 0.000 2.080 1049 M HA -0.252 4.228 4.480 -0.001 0.000 0.260 1049 M C 1.965 178.204 176.300 -0.102 0.000 1.068 1049 M CA 2.808 58.034 55.300 -0.123 0.000 1.109 1049 M CB -1.818 30.719 32.600 -0.105 0.000 1.342 1049 M HN 0.416 nan 8.290 nan 0.000 0.405 1050 D N -0.038 120.373 120.400 0.017 0.000 2.213 1050 D HA 0.077 4.716 4.640 -0.001 0.000 0.205 1050 D C 1.820 178.051 176.300 -0.115 0.000 0.961 1050 D CA 1.129 55.207 54.000 0.130 0.000 0.853 1050 D CB -0.106 40.975 40.800 0.469 0.000 0.967 1050 D HN 0.466 nan 8.370 nan 0.000 0.496 1051 L N 0.454 121.273 121.223 -0.674 0.000 2.042 1051 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 1051 L C 1.777 178.290 176.870 -0.595 0.000 1.076 1051 L CA 1.526 55.552 54.840 -1.357 0.000 0.749 1051 L CB -0.664 40.514 42.059 -1.468 0.000 0.893 1051 L HN 0.053 nan 8.230 nan 0.000 0.432 1052 L N -0.320 120.677 121.223 -0.376 0.000 2.056 1052 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 1052 L C 2.816 179.579 176.870 -0.180 0.000 1.078 1052 L CA 1.988 56.674 54.840 -0.257 0.000 0.749 1052 L CB -0.671 41.253 42.059 -0.226 0.000 0.901 1052 L HN 0.367 nan 8.230 nan 0.000 0.433 1053 R N -0.575 119.853 120.500 -0.119 0.000 2.092 1053 R HA -0.101 4.239 4.340 -0.001 0.000 0.231 1053 R C 2.188 178.547 176.300 0.099 0.000 1.119 1053 R CA 1.394 57.485 56.100 -0.016 0.000 0.970 1053 R CB -0.476 29.822 30.300 -0.003 0.000 0.864 1053 R HN 0.398 nan 8.270 nan 0.000 0.440 1054 A N 1.039 123.932 122.820 0.122 0.000 1.892 1054 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 1054 A C 2.192 179.863 177.584 0.145 0.000 1.188 1054 A CA 1.697 53.825 52.037 0.152 0.000 0.631 1054 A CB -0.837 18.187 19.000 0.041 0.000 0.822 1054 A HN 0.479 nan 8.150 nan 0.000 0.447 1055 L N -0.977 120.229 121.223 -0.028 0.000 2.083 1055 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 1055 L C 2.668 179.588 176.870 0.084 0.000 1.083 1055 L CA 1.902 56.586 54.840 -0.260 0.000 0.752 1055 L CB -0.288 41.346 42.059 -0.707 0.000 0.899 1055 L HN 0.398 nan 8.230 nan 0.000 0.433 1056 R N 0.439 120.977 120.500 0.063 0.000 2.066 1056 R HA -0.167 4.173 4.340 -0.001 0.000 0.232 1056 R C 1.883 178.350 176.300 0.279 0.000 1.131 1056 R CA 2.298 58.480 56.100 0.136 0.000 0.955 1056 R CB -0.892 29.426 30.300 0.031 0.000 0.851 1056 R HN 0.585 nan 8.270 nan 0.000 0.432 1057 N N 0.183 119.031 118.700 0.246 0.000 2.104 1057 N HA -0.146 4.593 4.740 -0.001 0.000 0.190 1057 N C 1.677 177.419 175.510 0.387 0.000 1.024 1057 N CA 1.067 54.306 53.050 0.316 0.000 0.853 1057 N CB 0.011 38.667 38.487 0.283 0.000 1.008 1057 N HN 0.123 nan 8.380 nan 0.000 0.424 1058 K N 0.535 121.173 120.400 0.397 0.000 2.147 1058 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 1058 K C 1.756 178.735 176.600 0.631 0.000 1.049 1058 K CA 0.984 57.577 56.287 0.510 0.000 0.936 1058 K CB -0.527 32.368 32.500 0.659 0.000 0.722 1058 K HN 0.398 nan 8.250 nan 0.000 0.446 1059 Y N 0.878 121.394 120.300 0.361 0.000 2.153 1059 Y HA -0.203 4.347 4.550 -0.001 0.000 0.289 1059 Y C 2.337 178.207 175.900 -0.050 0.000 1.127 1059 Y CA 1.743 59.771 58.100 -0.121 0.000 1.131 1059 Y CB -0.304 37.953 38.460 -0.338 0.000 0.995 1059 Y HN 0.166 nan 8.280 nan 0.000 0.505 1060 H N -1.706 117.428 119.070 0.107 0.000 2.423 1060 H HA -0.065 4.490 4.556 -0.001 0.000 0.297 1060 H C 0.745 175.926 175.328 -0.245 0.000 1.075 1060 H CA 2.104 58.086 56.048 -0.109 0.000 1.342 1060 H CB -0.119 29.548 29.762 -0.158 0.000 1.395 1060 H HN 0.465 nan 8.280 nan 0.000 0.530 1061 H N -1.333 117.844 119.070 0.177 0.000 2.524 1061 H HA 0.083 4.639 4.556 -0.001 0.000 0.299 1061 H C 0.774 176.157 175.328 0.090 0.000 1.074 1061 H CA -0.332 55.778 56.048 0.103 0.000 1.115 1061 H CB 0.002 29.811 29.762 0.078 0.000 1.522 1061 H HN 0.252 nan 8.280 nan 0.000 0.543 1062 F N 0.584 120.535 119.950 0.002 0.000 2.216 1062 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 1062 F C 2.060 177.854 175.800 -0.010 0.000 1.085 1062 F CA 1.063 59.057 58.000 -0.009 0.000 1.326 1062 F CB 0.104 39.011 39.000 -0.155 0.000 1.027 1062 F HN 0.219 nan 8.300 nan 0.000 0.497 1063 M N 0.151 119.811 119.600 0.100 0.000 2.213 1063 M HA -0.206 4.273 4.480 -0.001 0.000 0.263 1063 M C 1.593 177.881 176.300 -0.020 0.000 1.062 1063 M CA 1.643 56.963 55.300 0.034 0.000 1.105 1063 M CB -0.462 32.161 32.600 0.039 0.000 1.385 1063 M HN 0.006 nan 8.290 nan 0.000 0.417 1064 D N -0.082 120.323 120.400 0.008 0.000 2.317 1064 D HA 0.032 4.672 4.640 -0.001 0.000 0.211 1064 D C 0.476 176.734 176.300 -0.070 0.000 0.966 1064 D CA 0.384 54.379 54.000 -0.009 0.000 0.876 1064 D CB -0.134 40.687 40.800 0.034 0.000 0.927 1064 D HN 0.307 nan 8.370 nan 0.000 0.519 1065 L N 1.886 123.026 121.223 -0.138 0.000 2.483 1065 L HA 0.094 4.434 4.340 -0.001 0.000 0.276 1065 L C -1.896 174.879 176.870 -0.158 0.000 1.213 1065 L CA -1.380 53.349 54.840 -0.185 0.000 0.843 1065 L CB -0.308 41.547 42.059 -0.339 0.000 1.107 1065 L HN -0.248 nan 8.230 nan 0.000 0.487 1066 P HA 0.088 nan 4.420 nan 0.000 0.269 1066 P C 0.684 177.929 177.300 -0.092 0.000 1.209 1066 P CA 0.169 63.219 63.100 -0.082 0.000 0.776 1066 P CB 0.621 32.288 31.700 -0.055 0.000 0.876 1067 E N 2.479 122.642 120.200 -0.062 0.000 2.108 1067 E HA -0.315 4.034 4.350 -0.001 0.000 0.203 1067 E C 1.330 177.909 176.600 -0.034 0.000 1.022 1067 E CA 2.423 58.796 56.400 -0.046 0.000 0.823 1067 E CB -1.789 27.899 29.700 -0.020 0.000 0.744 1067 E HN 0.822 nan 8.360 nan 0.000 0.456 1068 D N -0.468 119.919 120.400 -0.022 0.000 2.224 1068 D HA -0.068 4.571 4.640 -0.001 0.000 0.205 1068 D C 1.738 178.037 176.300 -0.001 0.000 0.965 1068 D CA 1.066 55.064 54.000 -0.002 0.000 0.852 1068 D CB 0.065 40.868 40.800 0.005 0.000 0.947 1068 D HN 0.433 nan 8.370 nan 0.000 0.494 1069 I N 1.240 121.792 120.570 -0.029 0.000 2.333 1069 I HA 0.001 4.170 4.170 -0.001 0.000 0.246 1069 I C 2.562 178.635 176.117 -0.074 0.000 1.106 1069 I CA 0.849 62.130 61.300 -0.030 0.000 1.411 1069 I CB -1.394 36.582 38.000 -0.041 0.000 1.082 1069 I HN 0.138 nan 8.210 nan 0.000 0.420 1070 A N 0.911 123.632 122.820 -0.165 0.000 1.908 1070 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 1070 A C 2.285 179.916 177.584 0.078 0.000 1.181 1070 A CA 2.143 54.038 52.037 -0.237 0.000 0.627 1070 A CB -0.659 18.108 19.000 -0.388 0.000 0.818 1070 A HN 0.425 nan 8.150 nan 0.000 0.445 1071 E N 0.228 120.462 120.200 0.057 0.000 2.070 1071 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 1071 E C 1.774 178.445 176.600 0.118 0.000 1.004 1071 E CA 1.707 58.165 56.400 0.097 0.000 0.805 1071 E CB -0.459 29.278 29.700 0.062 0.000 0.744 1071 E HN 0.589 nan 8.360 nan 0.000 0.451 1072 L N -0.417 120.861 121.223 0.093 0.000 2.141 1072 L HA -0.008 4.332 4.340 -0.001 0.000 0.209 1072 L C 1.922 178.882 176.870 0.150 0.000 1.094 1072 L CA 0.731 55.648 54.840 0.130 0.000 0.763 1072 L CB -0.190 41.949 42.059 0.134 0.000 0.908 1072 L HN 0.233 nan 8.230 nan 0.000 0.437 1073 M N 0.149 119.755 119.600 0.011 0.000 2.729 1073 M HA 0.182 4.661 4.480 -0.001 0.000 0.229 1073 M C 0.921 177.366 176.300 0.241 0.000 1.280 1073 M CA 0.041 55.259 55.300 -0.136 0.000 1.012 1073 M CB -0.567 31.895 32.600 -0.230 0.000 1.603 1073 M HN 0.307 nan 8.290 nan 0.000 0.452 1074 G N 1.922 110.872 108.800 0.250 0.000 2.752 1074 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.234 1074 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.234 1074 G C -2.851 172.209 174.900 0.267 0.000 1.367 1074 G CA -1.123 44.126 45.100 0.247 0.000 0.879 1074 G HN 0.292 nan 8.290 nan 0.000 0.563 1075 P HA 0.465 nan 4.420 nan 0.000 0.277 1075 P C 1.199 178.559 177.300 0.100 0.000 1.271 1075 P CA 0.300 63.485 63.100 0.142 0.000 0.795 1075 P CB 0.589 32.352 31.700 0.104 0.000 1.101 1076 V N -2.913 116.965 119.914 -0.059 0.000 4.224 1076 V HA 0.094 4.214 4.120 -0.001 0.000 0.263 1076 V C -1.124 175.010 176.094 0.066 0.000 0.901 1076 V CA -0.608 61.621 62.300 -0.118 0.000 0.760 1076 V CB -2.408 29.186 31.823 -0.382 0.000 1.135 1076 V HN 0.428 nan 8.190 nan 0.000 0.360 1077 P HA -0.352 nan 4.420 nan 0.000 0.228 1077 P C 1.057 178.510 177.300 0.255 0.000 0.798 1077 P CA 2.718 65.904 63.100 0.143 0.000 1.070 1077 P CB -0.402 31.342 31.700 0.073 0.000 0.714 1078 D N -0.745 119.773 120.400 0.196 0.000 2.088 1078 D HA -0.114 4.526 4.640 -0.001 0.000 0.191 1078 D C 2.413 178.907 176.300 0.323 0.000 0.992 1078 D CA 2.019 56.161 54.000 0.236 0.000 0.831 1078 D CB -1.375 39.518 40.800 0.155 0.000 0.973 1078 D HN 0.387 nan 8.370 nan 0.000 0.447 1079 G N 0.029 108.992 108.800 0.271 0.000 2.421 1079 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.216 1079 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.216 1079 G C 1.562 176.685 174.900 0.373 0.000 1.171 1079 G CA 0.476 45.743 45.100 0.278 0.000 0.775 1079 G HN 0.228 nan 8.290 nan 0.000 0.543 1080 F N 0.281 120.389 119.950 0.262 0.000 2.126 1080 F HA -0.121 4.405 4.527 -0.000 0.000 0.299 1080 F C 2.344 178.449 175.800 0.509 0.000 1.096 1080 F CA 1.664 59.874 58.000 0.350 0.000 1.255 1080 F CB -0.331 38.806 39.000 0.228 0.000 0.997 1080 F HN 0.219 nan 8.300 nan 0.000 0.479 1081 Y N 1.223 121.858 120.300 0.558 0.000 2.145 1081 Y HA -0.244 4.305 4.550 -0.000 0.000 0.286 1081 Y C 2.274 178.388 175.900 0.357 0.000 1.145 1081 Y CA 2.169 60.534 58.100 0.441 0.000 1.148 1081 Y CB -0.784 37.864 38.460 0.312 0.000 0.981 1081 Y HN 0.051 nan 8.280 nan 0.000 0.507 1082 D N -0.899 119.685 120.400 0.306 0.000 2.178 1082 D HA -0.236 4.403 4.640 -0.001 0.000 0.201 1082 D C 1.909 178.250 176.300 0.067 0.000 0.980 1082 D CA 1.429 55.512 54.000 0.139 0.000 0.842 1082 D CB -0.694 40.214 40.800 0.180 0.000 0.948 1082 D HN 0.503 nan 8.370 nan 0.000 0.472 1083 Y N 0.057 120.354 120.300 -0.005 0.000 2.165 1083 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 1083 Y C 1.914 177.657 175.900 -0.262 0.000 1.155 1083 Y CA 1.621 59.624 58.100 -0.162 0.000 1.164 1083 Y CB -0.298 38.017 38.460 -0.241 0.000 0.978 1083 Y HN -0.113 nan 8.280 nan 0.000 0.513 1084 F N -1.119 118.865 119.950 0.057 0.000 2.317 1084 F HA -0.080 4.447 4.527 -0.001 0.000 0.293 1084 F C 2.596 178.389 175.800 -0.011 0.000 1.085 1084 F CA 1.408 59.462 58.000 0.090 0.000 1.390 1084 F CB -0.816 38.263 39.000 0.132 0.000 1.077 1084 F HN 0.016 nan 8.300 nan 0.000 0.517 1085 T N -2.076 112.462 114.554 -0.025 0.000 3.023 1085 T HA 0.007 4.357 4.350 -0.001 0.000 0.266 1085 T C 2.052 176.690 174.700 -0.103 0.000 1.093 1085 T CA 1.191 63.220 62.100 -0.119 0.000 1.129 1085 T CB -0.603 68.039 68.868 -0.378 0.000 0.899 1085 T HN 0.230 nan 8.240 nan 0.000 0.491 1086 K N 1.970 122.280 120.400 -0.149 0.000 2.057 1086 K HA 0.052 4.372 4.320 -0.001 0.000 0.206 1086 K C 2.427 178.846 176.600 -0.302 0.000 1.050 1086 K CA 1.290 57.458 56.287 -0.197 0.000 0.935 1086 K CB -0.906 31.460 32.500 -0.223 0.000 0.715 1086 K HN 0.535 nan 8.250 nan 0.000 0.439 1087 R N -1.739 118.506 120.500 -0.424 0.000 2.115 1087 R HA 0.120 4.460 4.340 -0.001 0.000 0.226 1087 R C -0.214 175.509 176.300 -0.962 0.000 1.100 1087 R CA 0.957 56.602 56.100 -0.759 0.000 0.980 1087 R CB 0.085 29.781 30.300 -1.006 0.000 0.875 1087 R HN 0.461 nan 8.270 nan 0.000 0.445 1088 F N -0.099 119.769 119.950 -0.136 0.000 2.809 1088 F HA 0.299 4.826 4.527 -0.001 0.000 0.369 1088 F C -1.781 173.971 175.800 -0.081 0.000 1.225 1088 F CA -2.348 55.603 58.000 -0.082 0.000 1.201 1088 F CB 1.841 40.836 39.000 -0.010 0.000 1.527 1088 F HN -0.179 nan 8.300 nan 0.000 0.565 1089 P HA -0.151 nan 4.420 nan 0.000 0.218 1089 P C 0.387 177.692 177.300 0.009 0.000 1.148 1089 P CA 1.505 64.596 63.100 -0.015 0.000 0.822 1089 P CB 0.252 31.917 31.700 -0.058 0.000 0.784 1090 N N -0.721 117.954 118.700 -0.042 0.000 2.434 1090 N HA 0.004 4.744 4.740 -0.001 0.000 0.196 1090 N C 1.515 177.085 175.510 0.099 0.000 1.183 1090 N CA -0.411 52.591 53.050 -0.080 0.000 0.849 1090 N CB -0.303 37.815 38.487 -0.614 0.000 0.992 1090 N HN 0.007 nan 8.380 nan 0.000 0.460 1091 L N 0.991 122.292 121.223 0.131 0.000 1.976 1091 L HA -0.096 4.244 4.340 -0.001 0.000 0.209 1091 L C 1.837 178.834 176.870 0.212 0.000 1.071 1091 L CA 1.586 56.518 54.840 0.153 0.000 0.746 1091 L CB -0.679 41.457 42.059 0.128 0.000 0.890 1091 L HN 0.233 nan 8.230 nan 0.000 0.432 1092 L N -0.800 120.560 121.223 0.228 0.000 2.005 1092 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 1092 L C 2.572 179.591 176.870 0.248 0.000 1.072 1092 L CA 2.034 57.046 54.840 0.286 0.000 0.744 1092 L CB -0.717 41.528 42.059 0.310 0.000 0.895 1092 L HN 0.422 nan 8.230 nan 0.000 0.433 1093 I N 0.649 121.332 120.570 0.188 0.000 2.394 1093 I HA -0.111 4.058 4.170 -0.001 0.000 0.251 1093 I C 2.405 178.691 176.117 0.281 0.000 1.136 1093 I CA 1.338 62.743 61.300 0.175 0.000 1.425 1093 I CB -0.657 37.441 38.000 0.162 0.000 1.079 1093 I HN 0.252 nan 8.210 nan 0.000 0.425 1094 G N -0.440 108.589 108.800 0.383 0.000 2.421 1094 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.216 1094 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.216 1094 G C 1.662 176.689 174.900 0.211 0.000 1.171 1094 G CA 1.070 46.393 45.100 0.373 0.000 0.775 1094 G HN 0.328 nan 8.290 nan 0.000 0.543 1095 V N -0.185 119.894 119.914 0.274 0.000 2.427 1095 V HA -0.153 3.967 4.120 -0.001 0.000 0.248 1095 V C 2.254 178.542 176.094 0.324 0.000 1.051 1095 V CA 1.606 64.083 62.300 0.295 0.000 1.048 1095 V CB -0.665 31.373 31.823 0.359 0.000 0.666 1095 V HN 0.472 nan 8.190 nan 0.000 0.456 1096 Y N 0.453 120.909 120.300 0.261 0.000 2.145 1096 Y HA -0.282 4.267 4.550 -0.001 0.000 0.286 1096 Y C 2.498 178.417 175.900 0.032 0.000 1.145 1096 Y CA 2.017 60.217 58.100 0.166 0.000 1.148 1096 Y CB -0.273 38.109 38.460 -0.130 0.000 0.981 1096 Y HN 0.147 nan 8.280 nan 0.000 0.507 1097 M N -0.427 119.190 119.600 0.029 0.000 2.080 1097 M HA -0.261 4.219 4.480 -0.001 0.000 0.260 1097 M C 2.140 178.327 176.300 -0.190 0.000 1.068 1097 M CA 2.057 57.290 55.300 -0.112 0.000 1.109 1097 M CB -0.464 32.080 32.600 -0.093 0.000 1.342 1097 M HN 0.310 nan 8.290 nan 0.000 0.405 1098 I N -0.827 119.618 120.570 -0.208 0.000 2.286 1098 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 1098 I C 2.215 178.153 176.117 -0.299 0.000 1.115 1098 I CA 0.933 62.014 61.300 -0.365 0.000 1.392 1098 I CB -0.327 37.225 38.000 -0.747 0.000 1.065 1098 I HN 0.081 nan 8.210 nan 0.000 0.418 1099 V N 0.703 120.521 119.914 -0.159 0.000 2.379 1099 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 1099 V C 2.434 178.472 176.094 -0.093 0.000 1.044 1099 V CA 1.671 63.953 62.300 -0.030 0.000 1.036 1099 V CB -0.592 31.334 31.823 0.172 0.000 0.664 1099 V HN 0.374 nan 8.190 nan 0.000 0.453 1100 K N -0.051 120.192 120.400 -0.262 0.000 2.283 1100 K HA -0.151 4.169 4.320 -0.001 0.000 0.202 1100 K C 2.138 178.671 176.600 -0.112 0.000 1.048 1100 K CA 1.466 57.592 56.287 -0.269 0.000 0.948 1100 K CB 0.053 32.233 32.500 -0.532 0.000 0.742 1100 K HN 0.656 nan 8.250 nan 0.000 0.458 1101 E N 0.865 120.994 120.200 -0.118 0.000 2.057 1101 E HA -0.051 4.299 4.350 -0.001 0.000 0.190 1101 E C 1.428 178.002 176.600 -0.044 0.000 0.969 1101 E CA 0.978 57.334 56.400 -0.073 0.000 0.812 1101 E CB -0.336 29.305 29.700 -0.098 0.000 0.777 1101 E HN 0.370 nan 8.360 nan 0.000 0.455 1102 N N -0.670 117.994 118.700 -0.060 0.000 2.368 1102 N HA 0.166 4.906 4.740 -0.001 0.000 0.178 1102 N C 0.785 176.307 175.510 0.020 0.000 1.076 1102 N CA 0.288 53.322 53.050 -0.026 0.000 0.889 1102 N CB 1.263 39.717 38.487 -0.056 0.000 1.040 1102 N HN 0.254 nan 8.380 nan 0.000 0.463 1103 L N 1.477 122.720 121.223 0.033 0.000 3.209 1103 L HA 0.227 4.567 4.340 -0.001 0.000 0.279 1103 L C 1.343 178.273 176.870 0.101 0.000 1.301 1103 L CA -0.035 54.849 54.840 0.074 0.000 1.004 1103 L CB 0.391 42.507 42.059 0.095 0.000 1.402 1103 L HN 0.032 nan 8.230 nan 0.000 0.577 1104 S N -1.751 114.011 115.700 0.102 0.000 2.446 1104 S HA -0.088 4.382 4.470 -0.001 0.000 0.225 1104 S C 1.022 175.774 174.600 0.253 0.000 1.016 1104 S CA 0.364 58.679 58.200 0.193 0.000 0.943 1104 S CB -0.100 63.206 63.200 0.177 0.000 0.786 1104 S HN 0.540 nan 8.310 nan 0.000 0.508 1105 D N 1.308 121.790 120.400 0.136 0.000 2.870 1105 D HA 0.157 4.797 4.640 -0.001 0.000 0.241 1105 D C -0.769 175.597 176.300 0.111 0.000 1.234 1105 D CA -0.230 53.829 54.000 0.098 0.000 0.844 1105 D CB -0.300 40.525 40.800 0.041 0.000 1.051 1105 D HN 0.146 nan 8.370 nan 0.000 0.469 1106 D N 1.308 121.803 120.400 0.159 0.000 2.467 1106 D HA 0.058 4.697 4.640 -0.001 0.000 0.220 1106 D C 1.384 177.769 176.300 0.142 0.000 1.103 1106 D CA -0.290 53.789 54.000 0.132 0.000 0.886 1106 D CB 1.146 42.020 40.800 0.125 0.000 1.025 1106 D HN 0.048 nan 8.370 nan 0.000 0.514 1107 Q N 1.917 121.779 119.800 0.104 0.000 2.084 1107 Q HA -0.250 4.090 4.340 -0.001 0.000 0.215 1107 Q C 1.799 177.869 176.000 0.116 0.000 1.020 1107 Q CA 1.738 57.598 55.803 0.096 0.000 0.887 1107 Q CB 0.098 28.874 28.738 0.063 0.000 0.975 1107 Q HN 0.641 nan 8.270 nan 0.000 0.413 1108 I N -0.267 120.375 120.570 0.120 0.000 2.233 1108 I HA -0.237 3.933 4.170 -0.001 0.000 0.243 1108 I C 1.823 178.108 176.117 0.280 0.000 1.093 1108 I CA 0.607 62.001 61.300 0.158 0.000 1.380 1108 I CB -0.082 37.996 38.000 0.130 0.000 1.067 1108 I HN 0.181 nan 8.210 nan 0.000 0.413 1109 L N 0.242 121.627 121.223 0.269 0.000 2.376 1109 L HA -0.043 4.297 4.340 -0.001 0.000 0.219 1109 L C 2.395 179.499 176.870 0.389 0.000 1.133 1109 L CA 1.229 56.299 54.840 0.384 0.000 0.816 1109 L CB -1.071 41.132 42.059 0.241 0.000 0.933 1109 L HN 0.119 nan 8.230 nan 0.000 0.449 1110 R N 0.174 120.855 120.500 0.301 0.000 2.103 1110 R HA -0.147 4.193 4.340 -0.001 0.000 0.242 1110 R C 1.966 178.432 176.300 0.277 0.000 1.142 1110 R CA 1.011 57.316 56.100 0.342 0.000 0.960 1110 R CB -0.444 30.014 30.300 0.263 0.000 0.858 1110 R HN 0.409 nan 8.270 nan 0.000 0.439 1111 E N -0.182 120.124 120.200 0.176 0.000 2.118 1111 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 1111 E C 2.068 178.608 176.600 -0.100 0.000 0.992 1111 E CA 1.046 57.447 56.400 0.002 0.000 0.804 1111 E CB -0.378 29.243 29.700 -0.133 0.000 0.741 1111 E HN 0.318 nan 8.360 nan 0.000 0.458 1112 F N 0.239 120.204 119.950 0.026 0.000 2.163 1112 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 1112 F C 2.231 178.043 175.800 0.021 0.000 1.094 1112 F CA 0.507 58.450 58.000 -0.095 0.000 1.290 1112 F CB -0.302 38.746 39.000 0.079 0.000 1.017 1112 F HN -0.005 nan 8.300 nan 0.000 0.483 1113 L N -1.601 119.768 121.223 0.244 0.000 2.044 1113 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 1113 L C 1.202 177.928 176.870 -0.240 0.000 1.075 1113 L CA 1.884 56.681 54.840 -0.072 0.000 0.747 1113 L CB -0.945 40.770 42.059 -0.574 0.000 0.903 1113 L HN 0.174 nan 8.230 nan 0.000 0.435 1114 Y N -2.019 118.399 120.300 0.196 0.000 2.641 1114 Y HA 0.367 4.917 4.550 -0.001 0.000 0.248 1114 Y C 0.736 176.692 175.900 0.092 0.000 1.170 1114 Y CA -0.135 58.049 58.100 0.140 0.000 1.201 1114 Y CB 0.423 38.948 38.460 0.108 0.000 1.232 1114 Y HN 0.090 nan 8.280 nan 0.000 0.537 1115 S N 0.000 115.792 115.700 0.154 0.000 2.498 1115 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 1115 S CA 0.000 58.243 58.200 0.071 0.000 1.107 1115 S CB 0.000 63.232 63.200 0.053 0.000 0.593 1115 S HN 0.000 nan 8.310 nan 0.000 0.517