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 3lj2_1_B 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 0.000 175.534 175.510 0.039 0.000 1.280 665 N CA 0.000 53.070 53.050 0.034 0.000 0.885 665 N CB 0.000 38.519 38.487 0.053 0.000 1.341 666 F N 1.416 121.408 119.950 0.070 0.000 2.307 666 F HA 0.234 4.686 4.527 -0.125 0.000 0.301 666 F C 2.018 177.863 175.800 0.074 0.000 1.076 666 F CA 2.378 60.455 58.000 0.128 0.000 1.383 666 F CB -0.647 38.496 39.000 0.239 0.000 1.055 666 F HN 0.573 nan 8.300 nan 0.000 0.526 667 E N -0.476 119.702 120.200 -0.036 0.000 2.465 667 E HA 0.206 4.481 4.350 -0.125 0.000 0.191 667 E C 2.146 178.672 176.600 -0.123 0.000 1.053 667 E CA 0.695 57.008 56.400 -0.145 0.000 0.869 667 E CB -0.302 29.252 29.700 -0.243 0.000 0.977 667 E HN 0.718 nan 8.360 nan 0.000 0.483 668 Q N 0.576 120.343 119.800 -0.056 0.000 2.050 668 Q HA -0.174 4.091 4.340 -0.125 0.000 0.202 668 Q C 2.435 178.406 176.000 -0.049 0.000 0.980 668 Q CA 2.116 57.893 55.803 -0.043 0.000 0.840 668 Q CB -1.450 27.280 28.738 -0.013 0.000 0.898 668 Q HN 0.466 nan 8.270 nan 0.000 0.424 669 S N -0.001 115.677 115.700 -0.038 0.000 2.447 669 S HA 0.308 4.703 4.470 -0.125 0.000 0.233 669 S C 1.146 175.713 174.600 -0.054 0.000 1.006 669 S CA 0.414 58.596 58.200 -0.029 0.000 0.957 669 S CB -0.445 62.756 63.200 0.001 0.000 0.773 669 S HN 0.557 nan 8.310 nan 0.000 0.507 670 L N 0.923 122.081 121.223 -0.109 0.000 2.499 670 L HA 0.255 4.520 4.340 -0.125 0.000 0.273 670 L C 1.697 178.517 176.870 -0.082 0.000 1.195 670 L CA 0.090 54.848 54.840 -0.136 0.000 0.882 670 L CB 0.754 42.651 42.059 -0.270 0.000 1.133 670 L HN 0.395 nan 8.230 nan 0.000 0.483 671 K N 1.876 122.247 120.400 -0.048 0.000 2.306 671 K HA 0.059 4.304 4.320 -0.125 0.000 0.200 671 K C 1.701 178.299 176.600 -0.003 0.000 1.083 671 K CA 0.922 57.195 56.287 -0.024 0.000 0.959 671 K CB -1.363 31.131 32.500 -0.010 0.000 0.994 671 K HN 0.762 nan 8.250 nan 0.000 0.492 672 N N 0.271 118.986 118.700 0.024 0.000 2.457 672 N HA 0.324 4.989 4.740 -0.125 0.000 0.180 672 N C 0.722 176.328 175.510 0.159 0.000 1.050 672 N CA 1.007 54.118 53.050 0.102 0.000 0.906 672 N CB 0.006 38.570 38.487 0.129 0.000 0.968 672 N HN 0.393 nan 8.380 nan 0.000 0.445 673 L N 0.162 121.419 121.223 0.057 0.000 2.393 673 L HA 0.622 4.887 4.340 -0.125 0.000 0.260 673 L C -0.912 175.933 176.870 -0.040 0.000 1.002 673 L CA -1.275 53.596 54.840 0.051 0.000 0.818 673 L CB 2.718 44.771 42.059 -0.010 0.000 1.369 673 L HN 0.187 nan 8.230 nan 0.000 0.412 674 V N 0.422 120.322 119.914 -0.024 0.000 2.448 674 V HA 0.626 4.671 4.120 -0.125 0.000 0.295 674 V C -0.503 175.552 176.094 -0.064 0.000 1.025 674 V CA -0.672 61.592 62.300 -0.061 0.000 0.859 674 V CB 1.562 33.361 31.823 -0.039 0.000 0.988 674 V HN 0.375 nan 8.190 nan 0.000 0.431 675 V N 4.992 124.831 119.914 -0.125 0.000 2.347 675 V HA 0.524 4.569 4.120 -0.125 0.000 0.280 675 V C 0.865 176.899 176.094 -0.099 0.000 1.021 675 V CA 0.220 62.436 62.300 -0.140 0.000 0.847 675 V CB 1.332 32.966 31.823 -0.314 0.000 0.990 675 V HN 1.237 nan 8.190 nan 0.000 0.444 676 S N 3.746 119.446 115.700 -0.000 0.000 2.626 676 S HA 0.382 4.778 4.470 -0.125 0.000 0.257 676 S C 1.273 175.929 174.600 0.093 0.000 1.288 676 S CA 0.407 58.632 58.200 0.042 0.000 0.980 676 S CB 1.000 64.242 63.200 0.070 0.000 0.975 676 S HN 0.924 nan 8.310 nan 0.000 0.577 677 E N -0.440 119.823 120.200 0.105 0.000 2.371 677 E HA 0.119 4.394 4.350 -0.125 0.000 0.194 677 E C 0.809 177.531 176.600 0.203 0.000 1.012 677 E CA 0.717 57.211 56.400 0.156 0.000 0.860 677 E CB -0.388 29.369 29.700 0.095 0.000 0.811 677 E HN 0.726 nan 8.360 nan 0.000 0.502 678 K N 0.372 120.866 120.400 0.156 0.000 2.382 678 K HA 0.286 4.531 4.320 -0.125 0.000 0.275 678 K C -0.590 176.044 176.600 0.057 0.000 1.009 678 K CA -0.089 56.255 56.287 0.095 0.000 0.970 678 K CB 0.293 32.834 32.500 0.069 0.000 0.934 678 K HN 0.248 nan 8.250 nan 0.000 0.479 679 I N 7.155 127.677 120.570 -0.080 0.000 2.411 679 I HA 0.054 4.149 4.170 -0.125 0.000 0.284 679 I C 0.792 176.756 176.117 -0.254 0.000 1.012 679 I CA -0.502 60.604 61.300 -0.324 0.000 1.119 679 I CB 1.499 39.237 38.000 -0.437 0.000 1.261 679 I HN 0.745 nan 8.210 nan 0.000 0.448 680 L N 5.284 126.358 121.223 -0.248 0.000 2.095 680 L HA 0.211 4.476 4.340 -0.125 0.000 0.204 680 L C 1.095 177.863 176.870 -0.169 0.000 1.080 680 L CA 0.578 55.332 54.840 -0.144 0.000 0.759 680 L CB -0.156 41.854 42.059 -0.082 0.000 0.914 680 L HN 0.738 nan 8.230 nan 0.000 0.439 681 G N -2.636 105.979 108.800 -0.309 0.000 2.576 681 G HA2 0.472 4.357 3.960 -0.125 0.000 0.290 681 G HA3 0.472 4.357 3.960 -0.125 0.000 0.290 681 G C -2.184 172.431 174.900 -0.474 0.000 1.442 681 G CA -0.509 44.446 45.100 -0.242 0.000 0.792 681 G HN -0.221 nan 8.290 nan 0.000 0.491 682 Y N -0.815 119.444 120.300 -0.068 0.000 2.509 682 Y HA 0.754 5.229 4.550 -0.125 0.000 0.341 682 Y C 0.846 176.731 175.900 -0.026 0.000 1.038 682 Y CA 0.066 58.133 58.100 -0.055 0.000 1.089 682 Y CB 2.704 41.139 38.460 -0.041 0.000 1.241 682 Y HN 0.854 nan 8.280 nan 0.000 0.468 683 G N -0.467 108.417 108.800 0.140 0.000 2.730 683 G HA2 0.557 4.442 3.960 -0.125 0.000 0.289 683 G HA3 0.557 4.442 3.960 -0.125 0.000 0.289 683 G C -1.033 173.922 174.900 0.092 0.000 1.341 683 G CA -0.647 44.503 45.100 0.082 0.000 0.932 683 G HN 0.842 nan 8.290 nan 0.000 0.481 684 S N -0.846 114.888 115.700 0.057 0.000 2.562 684 S HA 0.456 4.851 4.470 -0.125 0.000 0.281 684 S C 1.137 175.791 174.600 0.090 0.000 1.333 684 S CA 0.776 59.008 58.200 0.053 0.000 1.052 684 S CB -0.210 62.995 63.200 0.009 0.000 0.884 684 S HN 2.020 nan 8.310 nan 0.000 0.506 685 S N 0.519 116.296 115.700 0.129 0.000 3.635 685 S HA -0.010 4.385 4.470 -0.125 0.000 0.328 685 S C 1.421 176.180 174.600 0.266 0.000 1.135 685 S CA 1.076 59.422 58.200 0.243 0.000 0.942 685 S CB -2.237 61.174 63.200 0.351 0.000 0.930 685 S HN 2.746 nan 8.310 nan 0.000 0.512 686 G N -0.520 108.393 108.800 0.187 0.000 2.143 686 G HA2 -0.269 3.616 3.960 -0.125 0.000 0.248 686 G HA3 -0.269 3.616 3.960 -0.125 0.000 0.248 686 G C 0.019 175.033 174.900 0.189 0.000 0.991 686 G CA 0.229 45.441 45.100 0.187 0.000 0.689 686 G HN 1.173 nan 8.290 nan 0.000 0.522 687 T N 0.355 115.007 114.554 0.163 0.000 2.870 687 T HA 0.483 4.758 4.350 -0.125 0.000 0.300 687 T C 0.314 175.042 174.700 0.047 0.000 0.989 687 T CA 0.044 62.209 62.100 0.108 0.000 1.139 687 T CB 2.356 71.272 68.868 0.079 0.000 0.920 687 T HN 0.572 nan 8.240 nan 0.000 0.537 688 V N 4.019 123.921 119.914 -0.021 0.000 2.531 688 V HA 0.365 4.410 4.120 -0.125 0.000 0.301 688 V C -0.090 175.856 176.094 -0.247 0.000 1.034 688 V CA -0.913 61.236 62.300 -0.252 0.000 0.865 688 V CB 2.051 33.685 31.823 -0.314 0.000 0.995 688 V HN 0.688 nan 8.190 nan 0.000 0.424 689 V N 5.583 125.277 119.914 -0.368 0.000 2.383 689 V HA 0.490 4.535 4.120 -0.125 0.000 0.275 689 V C -0.390 175.505 176.094 -0.332 0.000 1.036 689 V CA -0.180 62.009 62.300 -0.185 0.000 0.889 689 V CB 0.937 32.688 31.823 -0.121 0.000 0.985 689 V HN 0.636 nan 8.190 nan 0.000 0.459 690 F N 2.059 121.971 119.950 -0.064 0.000 2.450 690 F HA 0.484 4.936 4.527 -0.125 0.000 0.328 690 F C 0.588 176.385 175.800 -0.004 0.000 1.068 690 F CA -0.592 57.383 58.000 -0.040 0.000 1.007 690 F CB 0.985 39.978 39.000 -0.012 0.000 1.251 690 F HN 0.336 nan 8.300 nan 0.000 0.492 691 Q N 0.358 120.279 119.800 0.202 0.000 2.299 691 Q HA 0.598 4.863 4.340 -0.125 0.000 0.246 691 Q C -0.206 175.880 176.000 0.143 0.000 0.935 691 Q CA -0.197 55.690 55.803 0.139 0.000 0.887 691 Q CB 1.512 30.306 28.738 0.094 0.000 1.223 691 Q HN 0.948 nan 8.270 nan 0.000 0.439 692 G N 0.329 109.195 108.800 0.110 0.000 2.619 692 G HA2 0.451 4.336 3.960 -0.125 0.000 0.305 692 G HA3 0.451 4.336 3.960 -0.125 0.000 0.305 692 G C -1.681 173.262 174.900 0.072 0.000 1.330 692 G CA -0.211 44.937 45.100 0.080 0.000 0.789 692 G HN 0.569 nan 8.290 nan 0.000 0.487 693 S N -1.314 114.422 115.700 0.060 0.000 2.541 693 S HA 0.754 5.149 4.470 -0.125 0.000 0.280 693 S C -1.727 172.941 174.600 0.113 0.000 1.112 693 S CA -0.683 57.551 58.200 0.058 0.000 0.925 693 S CB 1.728 64.932 63.200 0.006 0.000 1.067 693 S HN 1.284 nan 8.310 nan 0.000 0.479 694 F N 3.577 123.477 119.950 -0.083 0.000 2.403 694 F HA 0.439 4.891 4.527 -0.125 0.000 0.355 694 F C 0.454 176.179 175.800 -0.125 0.000 1.119 694 F CA -0.435 57.502 58.000 -0.105 0.000 1.007 694 F CB 0.949 39.864 39.000 -0.141 0.000 1.194 694 F HN 0.907 nan 8.300 nan 0.000 0.443 695 Q N 4.711 124.152 119.800 -0.598 0.000 2.453 695 Q HA -0.256 4.009 4.340 -0.125 0.000 0.294 695 Q C 1.139 176.934 176.000 -0.342 0.000 1.295 695 Q CA 0.977 56.432 55.803 -0.579 0.000 0.853 695 Q CB -1.488 26.689 28.738 -0.933 0.000 1.193 695 Q HN 1.349 nan 8.270 nan 0.000 0.461 696 G N -0.351 108.324 108.800 -0.208 0.000 2.328 696 G HA2 -0.388 3.497 3.960 -0.125 0.000 0.256 696 G HA3 -0.388 3.497 3.960 -0.125 0.000 0.256 696 G C 0.226 175.053 174.900 -0.120 0.000 1.014 696 G CA 0.466 45.483 45.100 -0.138 0.000 0.620 696 G HN 0.383 nan 8.290 nan 0.000 0.530 697 R N 1.429 121.834 120.500 -0.159 0.000 2.537 697 R HA 0.348 4.613 4.340 -0.125 0.000 0.280 697 R C -2.476 173.795 176.300 -0.048 0.000 1.058 697 R CA -1.218 54.808 56.100 -0.123 0.000 1.057 697 R CB 0.352 30.536 30.300 -0.194 0.000 0.973 697 R HN 0.143 nan 8.270 nan 0.000 0.438 698 P HA 0.023 nan 4.420 nan 0.000 0.276 698 P C -0.937 176.419 177.300 0.095 0.000 1.243 698 P CA -0.054 63.067 63.100 0.035 0.000 0.768 698 P CB 0.942 32.661 31.700 0.033 0.000 0.856 699 V N 0.489 120.482 119.914 0.132 0.000 3.049 699 V HA 0.900 4.945 4.120 -0.125 0.000 0.309 699 V C -0.792 175.407 176.094 0.175 0.000 1.148 699 V CA -1.603 60.827 62.300 0.216 0.000 0.990 699 V CB 1.905 33.877 31.823 0.249 0.000 1.039 699 V HN 0.479 nan 8.190 nan 0.000 0.430 700 A N 2.658 125.584 122.820 0.177 0.000 2.309 700 A HA 0.817 5.062 4.320 -0.125 0.000 0.298 700 A C -0.327 177.353 177.584 0.159 0.000 1.165 700 A CA -0.567 51.556 52.037 0.143 0.000 0.821 700 A CB 1.049 20.114 19.000 0.109 0.000 1.102 700 A HN 1.482 nan 8.150 nan 0.000 0.500 701 V N 3.053 123.074 119.914 0.179 0.000 2.384 701 V HA 0.381 4.427 4.120 -0.125 0.000 0.287 701 V C 0.168 176.397 176.094 0.226 0.000 1.020 701 V CA -0.595 61.828 62.300 0.205 0.000 0.850 701 V CB 1.340 33.291 31.823 0.214 0.000 0.987 701 V HN 0.923 nan 8.190 nan 0.000 0.436 702 K N 5.823 126.323 120.400 0.167 0.000 2.316 702 K HA 0.548 4.793 4.320 -0.125 0.000 0.267 702 K C -0.084 176.551 176.600 0.057 0.000 1.025 702 K CA -0.654 55.698 56.287 0.107 0.000 0.896 702 K CB 0.937 33.476 32.500 0.065 0.000 1.124 702 K HN 0.762 nan 8.250 nan 0.000 0.451 703 R N 5.643 126.151 120.500 0.013 0.000 2.294 703 R HA 0.345 4.610 4.340 -0.125 0.000 0.319 703 R C -0.915 175.323 176.300 -0.102 0.000 0.984 703 R CA -0.423 55.520 56.100 -0.261 0.000 0.861 703 R CB 0.925 30.908 30.300 -0.529 0.000 1.104 703 R HN 0.628 nan 8.270 nan 0.000 0.451 704 M N 3.618 123.193 119.600 -0.043 0.000 2.724 704 M HA 0.347 4.752 4.480 -0.125 0.000 0.310 704 M C -0.726 175.711 176.300 0.228 0.000 1.217 704 M CA -1.246 54.133 55.300 0.132 0.000 0.894 704 M CB 2.069 34.755 32.600 0.144 0.000 1.719 704 M HN 0.491 nan 8.290 nan 0.000 0.479 705 L N 1.481 122.844 121.223 0.233 0.000 2.360 705 L HA 0.184 4.449 4.340 -0.125 0.000 0.276 705 L C 1.598 178.447 176.870 -0.035 0.000 1.121 705 L CA 0.166 55.033 54.840 0.045 0.000 0.845 705 L CB 0.841 42.796 42.059 -0.173 0.000 1.143 705 L HN 0.857 nan 8.230 nan 0.000 0.452 706 I N 1.968 122.484 120.570 -0.090 0.000 2.300 706 I HA -0.315 3.780 4.170 -0.125 0.000 0.252 706 I C 2.096 178.159 176.117 -0.090 0.000 1.119 706 I CA 2.477 63.737 61.300 -0.066 0.000 1.384 706 I CB -2.052 35.889 38.000 -0.099 0.000 1.062 706 I HN 0.908 nan 8.210 nan 0.000 0.426 707 D N -1.184 119.089 120.400 -0.211 0.000 2.403 707 D HA 0.060 4.625 4.640 -0.125 0.000 0.227 707 D C 1.125 177.279 176.300 -0.243 0.000 0.995 707 D CA 0.901 54.742 54.000 -0.264 0.000 0.928 707 D CB -0.696 39.876 40.800 -0.381 0.000 0.887 707 D HN 0.678 nan 8.370 nan 0.000 0.529 708 F N -1.313 118.633 119.950 -0.006 0.000 2.772 708 F HA 0.372 4.824 4.527 -0.124 0.000 0.302 708 F C 2.583 178.380 175.800 -0.004 0.000 1.136 708 F CA -1.280 56.719 58.000 -0.002 0.000 1.322 708 F CB -0.585 38.417 39.000 0.005 0.000 0.967 708 F HN 0.463 nan 8.300 nan 0.000 0.513 709 C N 0.459 119.846 119.300 0.145 0.000 2.396 709 C HA -0.261 4.124 4.460 -0.125 0.000 0.277 709 C C 2.603 177.635 174.990 0.070 0.000 1.231 709 C CA 2.516 61.585 59.018 0.085 0.000 1.775 709 C CB -1.534 26.237 27.740 0.050 0.000 2.036 709 C HN 0.574 nan 8.230 nan 0.000 0.484 710 D N 0.080 120.528 120.400 0.081 0.000 2.120 710 D HA 0.033 4.598 4.640 -0.125 0.000 0.191 710 D C 2.276 178.590 176.300 0.023 0.000 0.994 710 D CA 3.456 57.486 54.000 0.050 0.000 0.838 710 D CB -0.987 39.848 40.800 0.059 0.000 0.976 710 D HN 1.434 nan 8.370 nan 0.000 0.447 711 I N 0.210 120.794 120.570 0.024 0.000 2.657 711 I HA 0.404 4.499 4.170 -0.125 0.000 0.261 711 I C 2.793 178.884 176.117 -0.045 0.000 1.212 711 I CA 2.433 63.698 61.300 -0.058 0.000 1.453 711 I CB -1.463 36.417 38.000 -0.201 0.000 1.092 711 I HN 0.672 nan 8.210 nan 0.000 0.452 712 A N -0.207 122.610 122.820 -0.005 0.000 1.887 712 A HA 0.355 4.600 4.320 -0.125 0.000 0.210 712 A C 2.552 180.102 177.584 -0.057 0.000 1.221 712 A CA 1.796 53.818 52.037 -0.026 0.000 0.635 712 A CB -1.048 17.958 19.000 0.009 0.000 0.881 712 A HN 1.474 nan 8.150 nan 0.000 0.456 713 L N -0.702 120.501 121.223 -0.034 0.000 2.021 713 L HA -0.107 4.158 4.340 -0.125 0.000 0.215 713 L C 3.222 180.052 176.870 -0.066 0.000 1.074 713 L CA 4.403 59.215 54.840 -0.046 0.000 0.760 713 L CB -2.296 39.752 42.059 -0.019 0.000 0.889 713 L HN 0.741 nan 8.230 nan 0.000 0.433 714 M N -0.578 118.989 119.600 -0.055 0.000 2.080 714 M HA -0.194 4.211 4.480 -0.125 0.000 0.260 714 M C 2.224 178.478 176.300 -0.076 0.000 1.068 714 M CA 2.935 58.199 55.300 -0.060 0.000 1.109 714 M CB -1.586 30.982 32.600 -0.054 0.000 1.342 714 M HN 0.826 nan 8.290 nan 0.000 0.405 715 E N -0.135 120.016 120.200 -0.080 0.000 2.049 715 E HA -0.206 4.069 4.350 -0.125 0.000 0.198 715 E C 1.893 178.370 176.600 -0.205 0.000 1.007 715 E CA 2.185 58.530 56.400 -0.092 0.000 0.809 715 E CB -0.371 29.281 29.700 -0.080 0.000 0.749 715 E HN 0.735 nan 8.360 nan 0.000 0.450 716 I N 1.071 121.484 120.570 -0.262 0.000 2.127 716 I HA -0.325 3.770 4.170 -0.125 0.000 0.241 716 I C 2.919 178.874 176.117 -0.269 0.000 1.075 716 I CA 2.490 63.542 61.300 -0.413 0.000 1.334 716 I CB -0.518 37.260 38.000 -0.370 0.000 1.040 716 I HN 0.275 nan 8.210 nan 0.000 0.405 717 K N 0.508 120.816 120.400 -0.154 0.000 2.089 717 K HA -0.191 4.054 4.320 -0.125 0.000 0.210 717 K C 1.870 178.407 176.600 -0.105 0.000 1.048 717 K CA 2.096 58.327 56.287 -0.094 0.000 0.926 717 K CB -1.483 30.979 32.500 -0.064 0.000 0.714 717 K HN 0.401 nan 8.250 nan 0.000 0.448 718 L N -0.283 120.862 121.223 -0.130 0.000 2.072 718 L HA -0.026 4.239 4.340 -0.125 0.000 0.205 718 L C 2.806 179.525 176.870 -0.252 0.000 1.079 718 L CA 0.790 55.553 54.840 -0.129 0.000 0.752 718 L CB -0.312 41.717 42.059 -0.049 0.000 0.906 718 L HN 0.308 nan 8.230 nan 0.000 0.436 719 L N -0.725 120.267 121.223 -0.385 0.000 1.989 719 L HA -0.255 4.010 4.340 -0.125 0.000 0.211 719 L C 2.665 179.419 176.870 -0.195 0.000 1.071 719 L CA 1.719 56.285 54.840 -0.458 0.000 0.749 719 L CB -0.755 41.023 42.059 -0.469 0.000 0.890 719 L HN 0.250 nan 8.230 nan 0.000 0.431 720 T N -0.749 113.749 114.554 -0.093 0.000 2.649 720 T HA -0.342 3.933 4.350 -0.125 0.000 0.268 720 T C 1.750 176.445 174.700 -0.007 0.000 1.036 720 T CA 2.146 64.257 62.100 0.019 0.000 1.157 720 T CB -0.174 68.716 68.868 0.036 0.000 0.861 720 T HN 0.337 nan 8.240 nan 0.000 0.445 721 E N -0.143 120.034 120.200 -0.040 0.000 2.153 721 E HA -0.080 4.195 4.350 -0.125 0.000 0.194 721 E C 1.769 178.373 176.600 0.007 0.000 0.988 721 E CA 1.394 57.781 56.400 -0.022 0.000 0.811 721 E CB 0.164 29.840 29.700 -0.040 0.000 0.746 721 E HN 0.530 nan 8.360 nan 0.000 0.466 722 S N -0.159 115.536 115.700 -0.009 0.000 2.687 722 S HA -0.024 4.371 4.470 -0.125 0.000 0.247 722 S C 0.958 175.614 174.600 0.095 0.000 1.050 722 S CA 0.157 58.416 58.200 0.099 0.000 1.063 722 S CB 0.237 63.472 63.200 0.058 0.000 1.039 722 S HN 0.338 nan 8.310 nan 0.000 0.580 723 D N 3.027 123.412 120.400 -0.025 0.000 2.228 723 D HA -0.237 4.328 4.640 -0.125 0.000 0.203 723 D C 1.228 177.531 176.300 0.006 0.000 0.988 723 D CA 1.527 55.500 54.000 -0.045 0.000 0.864 723 D CB -0.659 40.100 40.800 -0.068 0.000 0.928 723 D HN 0.396 nan 8.370 nan 0.000 0.469 724 D N -0.036 120.391 120.400 0.045 0.000 2.149 724 D HA -0.255 4.310 4.640 -0.125 0.000 0.194 724 D C 0.652 176.950 176.300 -0.003 0.000 1.001 724 D CA 1.173 55.193 54.000 0.033 0.000 0.849 724 D CB -0.463 40.373 40.800 0.061 0.000 0.939 724 D HN 0.552 nan 8.370 nan 0.000 0.449 725 H N -0.991 117.963 119.070 -0.194 0.000 2.928 725 H HA 0.073 4.554 4.556 -0.126 0.000 0.338 725 H C -1.596 173.621 175.328 -0.184 0.000 1.047 725 H CA -1.286 54.562 56.048 -0.333 0.000 1.435 725 H CB 1.319 30.619 29.762 -0.771 0.000 1.428 725 H HN -0.052 nan 8.280 nan 0.000 0.590 726 P HA -0.185 nan 4.420 nan 0.000 0.218 726 P C 0.262 177.589 177.300 0.045 0.000 1.146 726 P CA 1.391 64.522 63.100 0.051 0.000 0.820 726 P CB 0.277 31.960 31.700 -0.028 0.000 0.778 727 N N -1.521 117.297 118.700 0.196 0.000 2.214 727 N HA 0.092 4.758 4.740 -0.125 0.000 0.214 727 N C -0.491 174.952 175.510 -0.112 0.000 1.132 727 N CA 0.148 53.164 53.050 -0.055 0.000 0.856 727 N CB 1.014 39.441 38.487 -0.100 0.000 1.020 727 N HN 0.011 nan 8.380 nan 0.000 0.509 728 V N 1.765 121.637 119.914 -0.070 0.000 2.417 728 V HA 0.296 4.341 4.120 -0.125 0.000 0.291 728 V C 0.526 176.598 176.094 -0.038 0.000 1.024 728 V CA -1.048 61.245 62.300 -0.011 0.000 0.861 728 V CB 2.117 33.952 31.823 0.019 0.000 0.985 728 V HN 0.013 nan 8.190 nan 0.000 0.436 729 I N 4.548 125.108 120.570 -0.015 0.000 3.094 729 I HA 0.059 4.154 4.170 -0.125 0.000 0.291 729 I C 0.627 176.677 176.117 -0.111 0.000 1.250 729 I CA 0.755 62.021 61.300 -0.056 0.000 1.401 729 I CB 0.266 38.266 38.000 -0.000 0.000 1.343 729 I HN 0.715 nan 8.210 nan 0.000 0.599 730 R N 5.937 126.345 120.500 -0.154 0.000 2.445 730 R HA 0.268 4.533 4.340 -0.125 0.000 0.308 730 R C -1.672 174.409 176.300 -0.364 0.000 0.961 730 R CA -0.711 55.244 56.100 -0.241 0.000 0.862 730 R CB 0.881 31.015 30.300 -0.277 0.000 1.144 730 R HN 0.706 nan 8.270 nan 0.000 0.447 731 Y N 4.754 124.824 120.300 -0.382 0.000 2.341 731 Y HA 0.159 4.634 4.550 -0.126 0.000 0.340 731 Y C -0.477 175.242 175.900 -0.303 0.000 0.997 731 Y CA -0.309 57.602 58.100 -0.315 0.000 1.149 731 Y CB 0.785 39.119 38.460 -0.210 0.000 1.171 731 Y HN 0.730 nan 8.280 nan 0.000 0.494 732 Y N 4.417 124.428 120.300 -0.481 0.000 2.205 732 Y HA 0.101 4.576 4.550 -0.125 0.000 0.292 732 Y C 1.141 176.449 175.900 -0.987 0.000 1.119 732 Y CA 0.699 58.434 58.100 -0.608 0.000 1.117 732 Y CB 0.398 38.625 38.460 -0.388 0.000 1.037 732 Y HN 0.720 nan 8.280 nan 0.000 0.510 733 C N -2.207 116.650 119.300 -0.739 0.000 3.231 733 C HA 0.749 5.134 4.460 -0.125 0.000 0.343 733 C C -1.213 173.779 174.990 0.003 0.000 1.349 733 C CA -1.315 57.400 59.018 -0.504 0.000 1.209 733 C CB 1.179 28.569 27.740 -0.583 0.000 1.475 733 C HN 0.136 nan 8.230 nan 0.000 0.460 734 S N 0.201 115.972 115.700 0.118 0.000 2.569 734 S HA 0.840 5.235 4.470 -0.125 0.000 0.280 734 S C -1.308 173.358 174.600 0.109 0.000 1.111 734 S CA -0.450 57.852 58.200 0.171 0.000 0.887 734 S CB 1.832 65.158 63.200 0.210 0.000 1.095 734 S HN 1.071 nan 8.310 nan 0.000 0.476 735 E N 0.395 120.679 120.200 0.141 0.000 2.314 735 E HA 0.567 4.842 4.350 -0.125 0.000 0.272 735 E C -1.589 175.134 176.600 0.205 0.000 0.884 735 E CA -0.425 56.051 56.400 0.127 0.000 0.753 735 E CB 1.898 31.637 29.700 0.065 0.000 1.213 735 E HN 0.474 nan 8.360 nan 0.000 0.432 736 T N 2.326 116.978 114.554 0.163 0.000 2.807 736 T HA 0.463 4.738 4.350 -0.125 0.000 0.279 736 T C -0.659 174.145 174.700 0.173 0.000 0.993 736 T CA -0.353 61.857 62.100 0.183 0.000 0.970 736 T CB 1.339 70.278 68.868 0.118 0.000 0.950 736 T HN 0.590 nan 8.240 nan 0.000 0.441 737 T N 0.212 114.905 114.554 0.232 0.000 2.940 737 T HA 0.400 4.675 4.350 -0.125 0.000 0.288 737 T C 1.096 175.869 174.700 0.121 0.000 1.045 737 T CA -0.570 61.641 62.100 0.185 0.000 1.018 737 T CB 1.329 70.356 68.868 0.266 0.000 1.151 737 T HN 0.485 nan 8.240 nan 0.000 0.529 738 D N 1.139 121.583 120.400 0.074 0.000 2.104 738 D HA -0.126 4.439 4.640 -0.125 0.000 0.194 738 D C 2.157 178.433 176.300 -0.040 0.000 0.994 738 D CA 2.215 56.225 54.000 0.017 0.000 0.830 738 D CB -0.775 40.030 40.800 0.007 0.000 0.959 738 D HN 0.716 nan 8.370 nan 0.000 0.452 739 R N -0.573 119.887 120.500 -0.067 0.000 2.246 739 R HA 0.321 4.586 4.340 -0.125 0.000 0.199 739 R C 0.468 176.430 176.300 -0.562 0.000 0.984 739 R CA 0.582 56.488 56.100 -0.323 0.000 1.015 739 R CB -0.659 29.412 30.300 -0.383 0.000 0.930 739 R HN 0.248 nan 8.270 nan 0.000 0.475 740 F N -2.162 117.804 119.950 0.027 0.000 2.643 740 F HA 0.642 5.094 4.527 -0.125 0.000 0.314 740 F C -0.884 174.895 175.800 -0.036 0.000 1.096 740 F CA -2.067 55.898 58.000 -0.058 0.000 0.953 740 F CB 2.245 41.153 39.000 -0.154 0.000 1.345 740 F HN -0.005 nan 8.300 nan 0.000 0.468 741 L N 2.101 123.395 121.223 0.118 0.000 2.376 741 L HA 0.621 4.886 4.340 -0.125 0.000 0.275 741 L C -2.179 174.651 176.870 -0.068 0.000 0.987 741 L CA -0.829 54.061 54.840 0.083 0.000 0.828 741 L CB 0.986 43.097 42.059 0.088 0.000 1.249 741 L HN 0.450 nan 8.230 nan 0.000 0.409 742 Y N 5.477 125.832 120.300 0.092 0.000 2.352 742 Y HA 0.680 5.155 4.550 -0.125 0.000 0.339 742 Y C -0.138 175.802 175.900 0.067 0.000 0.992 742 Y CA -0.523 57.613 58.100 0.059 0.000 1.100 742 Y CB 1.874 40.347 38.460 0.023 0.000 1.192 742 Y HN 0.469 nan 8.280 nan 0.000 0.458 743 I N 3.137 123.823 120.570 0.193 0.000 2.418 743 I HA 0.574 4.669 4.170 -0.125 0.000 0.287 743 I C -0.595 175.633 176.117 0.185 0.000 1.008 743 I CA -0.983 60.420 61.300 0.171 0.000 1.104 743 I CB 1.696 39.745 38.000 0.082 0.000 1.264 743 I HN 0.680 nan 8.210 nan 0.000 0.438 744 A N 8.385 131.326 122.820 0.201 0.000 2.249 744 A HA 0.862 5.107 4.320 -0.125 0.000 0.314 744 A C -0.628 177.075 177.584 0.200 0.000 1.290 744 A CA -0.297 51.840 52.037 0.168 0.000 0.893 744 A CB 0.394 19.429 19.000 0.058 0.000 1.165 744 A HN 0.688 nan 8.150 nan 0.000 0.530 745 L N 0.443 121.772 121.223 0.176 0.000 2.327 745 L HA 0.596 4.861 4.340 -0.125 0.000 0.258 745 L C 0.137 177.066 176.870 0.097 0.000 1.024 745 L CA -1.345 53.530 54.840 0.059 0.000 0.825 745 L CB 1.154 43.238 42.059 0.041 0.000 1.386 745 L HN 0.671 nan 8.230 nan 0.000 0.417 746 E N 1.238 121.392 120.200 -0.077 0.000 2.653 746 E HA 0.016 4.291 4.350 -0.125 0.000 0.264 746 E C -1.048 175.649 176.600 0.162 0.000 0.949 746 E CA 0.499 56.964 56.400 0.107 0.000 0.953 746 E CB 0.472 30.194 29.700 0.038 0.000 0.925 746 E HN 0.451 nan 8.360 nan 0.000 0.475 747 L N 4.540 125.895 121.223 0.221 0.000 2.307 747 L HA 0.434 4.699 4.340 -0.125 0.000 0.282 747 L C -0.989 175.974 176.870 0.156 0.000 1.051 747 L CA -0.444 54.493 54.840 0.162 0.000 0.804 747 L CB 0.637 42.789 42.059 0.154 0.000 1.197 747 L HN 0.685 nan 8.230 nan 0.000 0.431 748 C N 2.392 121.754 119.300 0.104 0.000 2.913 748 C HA 0.363 4.748 4.460 -0.125 0.000 0.322 748 C C 1.310 176.336 174.990 0.059 0.000 1.292 748 C CA -0.700 58.372 59.018 0.089 0.000 1.649 748 C CB 1.784 29.551 27.740 0.046 0.000 2.139 748 C HN 0.946 nan 8.230 nan 0.000 0.475 749 N N 0.087 118.815 118.700 0.047 0.000 2.333 749 N HA 0.271 4.936 4.740 -0.125 0.000 0.178 749 N C -0.196 175.318 175.510 0.007 0.000 1.018 749 N CA 0.822 53.888 53.050 0.027 0.000 0.882 749 N CB 0.029 38.530 38.487 0.023 0.000 0.984 749 N HN 0.637 nan 8.380 nan 0.000 0.434 750 L N -3.353 117.867 121.223 -0.005 0.000 3.020 750 L HA 0.443 4.708 4.340 -0.125 0.000 0.273 750 L C -1.677 175.178 176.870 -0.024 0.000 1.018 750 L CA -1.552 53.279 54.840 -0.015 0.000 0.950 750 L CB 1.033 43.078 42.059 -0.024 0.000 1.510 750 L HN -0.120 nan 8.230 nan 0.000 0.404 751 N N 0.193 118.879 118.700 -0.023 0.000 2.434 751 N HA 0.336 5.001 4.740 -0.125 0.000 0.266 751 N C 0.426 175.917 175.510 -0.031 0.000 1.223 751 N CA -0.719 52.313 53.050 -0.031 0.000 0.972 751 N CB 0.854 39.323 38.487 -0.029 0.000 1.207 751 N HN 0.835 nan 8.380 nan 0.000 0.525 752 L N -0.394 120.810 121.223 -0.032 0.000 2.079 752 L HA -0.152 4.113 4.340 -0.125 0.000 0.210 752 L C 2.428 179.338 176.870 0.067 0.000 1.081 752 L CA 1.796 56.633 54.840 -0.005 0.000 0.752 752 L CB -0.860 41.206 42.059 0.011 0.000 0.896 752 L HN 0.820 nan 8.230 nan 0.000 0.433 753 Q N -0.949 118.909 119.800 0.096 0.000 2.124 753 Q HA -0.225 4.040 4.340 -0.125 0.000 0.202 753 Q C 1.659 177.716 176.000 0.096 0.000 0.977 753 Q CA 1.885 57.793 55.803 0.176 0.000 0.850 753 Q CB 0.002 28.804 28.738 0.106 0.000 0.901 753 Q HN 0.588 nan 8.270 nan 0.000 0.429 754 D N 0.377 120.799 120.400 0.038 0.000 2.097 754 D HA -0.166 4.399 4.640 -0.125 0.000 0.197 754 D C 1.968 178.256 176.300 -0.020 0.000 0.984 754 D CA 0.778 54.785 54.000 0.012 0.000 0.826 754 D CB -0.247 40.552 40.800 -0.002 0.000 0.973 754 D HN 0.229 nan 8.370 nan 0.000 0.460 755 L N 1.079 122.269 121.223 -0.056 0.000 1.989 755 L HA -0.156 4.109 4.340 -0.125 0.000 0.211 755 L C 2.295 179.095 176.870 -0.116 0.000 1.071 755 L CA 1.536 56.297 54.840 -0.133 0.000 0.749 755 L CB -0.674 41.260 42.059 -0.208 0.000 0.890 755 L HN -0.140 nan 8.230 nan 0.000 0.431 756 V N -0.131 119.730 119.914 -0.089 0.000 2.358 756 V HA -0.210 3.835 4.120 -0.125 0.000 0.246 756 V C 2.475 178.517 176.094 -0.087 0.000 1.047 756 V CA 2.074 64.296 62.300 -0.130 0.000 1.035 756 V CB -0.549 31.060 31.823 -0.357 0.000 0.658 756 V HN 0.530 nan 8.190 nan 0.000 0.452 757 E N -0.735 119.453 120.200 -0.020 0.000 2.250 757 E HA 0.131 4.406 4.350 -0.125 0.000 0.192 757 E C 0.680 177.289 176.600 0.016 0.000 0.986 757 E CA 0.631 57.042 56.400 0.018 0.000 0.849 757 E CB 0.341 30.093 29.700 0.087 0.000 0.797 757 E HN 0.511 nan 8.360 nan 0.000 0.482 773 N N 6.546 125.308 118.700 0.103 0.000 2.419 773 N HA 0.268 4.933 4.740 -0.125 0.000 0.264 773 N C -2.032 173.471 175.510 -0.011 0.000 1.031 773 N CA -1.350 51.682 53.050 -0.031 0.000 0.951 773 N CB 2.198 40.691 38.487 0.010 0.000 1.101 773 N HN 0.301 nan 8.380 nan 0.000 0.488 774 P HA -0.079 nan 4.420 nan 0.000 0.217 774 P C 1.578 178.844 177.300 -0.057 0.000 1.151 774 P CA 0.542 63.590 63.100 -0.086 0.000 0.828 774 P CB 0.331 31.910 31.700 -0.202 0.000 0.788 775 I N 0.955 121.495 120.570 -0.050 0.000 2.264 775 I HA -0.183 3.913 4.170 -0.125 0.000 0.248 775 I C 2.759 178.922 176.117 0.077 0.000 1.111 775 I CA 1.173 62.478 61.300 0.010 0.000 1.382 775 I CB -2.089 35.934 38.000 0.038 0.000 1.060 775 I HN 0.065 nan 8.210 nan 0.000 0.418 776 S N 0.651 116.378 115.700 0.046 0.000 2.370 776 S HA -0.185 4.211 4.470 -0.125 0.000 0.226 776 S C 2.081 176.674 174.600 -0.011 0.000 1.033 776 S CA 1.149 59.368 58.200 0.031 0.000 1.011 776 S CB -0.278 62.944 63.200 0.036 0.000 0.852 776 S HN 0.238 nan 8.310 nan 0.000 0.457 777 L N 0.985 122.200 121.223 -0.013 0.000 2.012 777 L HA -0.003 4.262 4.340 -0.125 0.000 0.210 777 L C 2.411 179.199 176.870 -0.137 0.000 1.073 777 L CA 1.399 56.207 54.840 -0.054 0.000 0.748 777 L CB -1.426 40.620 42.059 -0.020 0.000 0.891 777 L HN 0.318 nan 8.230 nan 0.000 0.431 778 L N -0.817 120.275 121.223 -0.219 0.000 1.970 778 L HA -0.207 4.058 4.340 -0.125 0.000 0.212 778 L C 2.709 179.436 176.870 -0.239 0.000 1.071 778 L CA 1.645 56.198 54.840 -0.480 0.000 0.751 778 L CB -1.089 40.594 42.059 -0.627 0.000 0.889 778 L HN 0.268 nan 8.230 nan 0.000 0.432 779 R N -0.339 120.052 120.500 -0.182 0.000 2.133 779 R HA -0.262 4.003 4.340 -0.125 0.000 0.245 779 R C 2.256 178.404 176.300 -0.252 0.000 1.137 779 R CA 2.222 58.023 56.100 -0.498 0.000 0.947 779 R CB -0.314 29.737 30.300 -0.416 0.000 0.865 779 R HN 0.533 nan 8.270 nan 0.000 0.437 780 Q N -0.116 119.598 119.800 -0.143 0.000 2.096 780 Q HA -0.169 4.096 4.340 -0.125 0.000 0.204 780 Q C 2.276 178.226 176.000 -0.083 0.000 0.982 780 Q CA 1.851 57.601 55.803 -0.088 0.000 0.850 780 Q CB -0.131 28.565 28.738 -0.070 0.000 0.901 780 Q HN 0.488 nan 8.270 nan 0.000 0.422 781 I N 0.399 120.924 120.570 -0.075 0.000 2.252 781 I HA -0.253 3.842 4.170 -0.125 0.000 0.245 781 I C 2.448 178.561 176.117 -0.008 0.000 1.102 781 I CA 0.838 62.119 61.300 -0.032 0.000 1.385 781 I CB -0.492 37.526 38.000 0.030 0.000 1.064 781 I HN 0.158 nan 8.210 nan 0.000 0.414 782 A N 0.227 123.066 122.820 0.032 0.000 1.858 782 A HA -0.267 3.978 4.320 -0.125 0.000 0.216 782 A C 2.522 180.073 177.584 -0.054 0.000 1.190 782 A CA 2.295 54.351 52.037 0.032 0.000 0.617 782 A CB -0.987 18.034 19.000 0.036 0.000 0.827 782 A HN 0.405 nan 8.150 nan 0.000 0.443 783 S N -0.592 115.063 115.700 -0.076 0.000 2.372 783 S HA -0.120 4.275 4.470 -0.125 0.000 0.227 783 S C 2.025 176.565 174.600 -0.101 0.000 1.044 783 S CA 2.180 60.363 58.200 -0.028 0.000 1.050 783 S CB -0.815 62.397 63.200 0.020 0.000 0.901 783 S HN 0.745 nan 8.310 nan 0.000 0.447 784 G N 0.488 109.156 108.800 -0.221 0.000 2.414 784 G HA2 -0.098 3.787 3.960 -0.125 0.000 0.215 784 G HA3 -0.098 3.787 3.960 -0.125 0.000 0.215 784 G C 1.534 176.310 174.900 -0.206 0.000 1.188 784 G CA 0.919 45.776 45.100 -0.405 0.000 0.783 784 G HN 0.464 nan 8.290 nan 0.000 0.537 785 V N 1.811 121.629 119.914 -0.160 0.000 2.255 785 V HA -0.196 3.849 4.120 -0.125 0.000 0.247 785 V C 3.386 179.296 176.094 -0.307 0.000 1.051 785 V CA 2.198 64.362 62.300 -0.227 0.000 1.018 785 V CB -0.965 30.682 31.823 -0.293 0.000 0.641 785 V HN 0.474 nan 8.190 nan 0.000 0.445 786 A N -1.334 121.358 122.820 -0.213 0.000 1.986 786 A HA -0.335 3.910 4.320 -0.125 0.000 0.220 786 A C 2.193 179.803 177.584 0.043 0.000 1.171 786 A CA 2.225 54.205 52.037 -0.094 0.000 0.640 786 A CB -0.961 18.037 19.000 -0.003 0.000 0.811 786 A HN 0.772 nan 8.150 nan 0.000 0.451 787 H N -0.102 118.938 119.070 -0.051 0.000 2.321 787 H HA -0.078 4.402 4.556 -0.125 0.000 0.300 787 H C 1.939 177.296 175.328 0.049 0.000 1.087 787 H CA 1.838 57.900 56.048 0.023 0.000 1.319 787 H CB -0.101 29.646 29.762 -0.025 0.000 1.379 787 H HN 0.457 nan 8.280 nan 0.000 0.501 788 L N -0.262 120.978 121.223 0.029 0.000 2.017 788 L HA -0.218 4.047 4.340 -0.125 0.000 0.208 788 L C 2.632 179.585 176.870 0.139 0.000 1.073 788 L CA 1.456 56.332 54.840 0.061 0.000 0.745 788 L CB -0.912 41.243 42.059 0.160 0.000 0.894 788 L HN 0.450 nan 8.230 nan 0.000 0.432 789 H N -0.532 118.540 119.070 0.004 0.000 2.387 789 H HA -0.173 4.309 4.556 -0.124 0.000 0.299 789 H C 2.618 177.939 175.328 -0.011 0.000 1.099 789 H CA 1.300 57.352 56.048 0.007 0.000 1.315 789 H CB 0.069 29.849 29.762 0.030 0.000 1.380 789 H HN 0.433 nan 8.280 nan 0.000 0.513 790 S N 1.211 116.975 115.700 0.107 0.000 2.400 790 S HA -0.115 4.280 4.470 -0.125 0.000 0.232 790 S C 1.690 176.275 174.600 -0.025 0.000 1.025 790 S CA 0.907 59.126 58.200 0.032 0.000 0.993 790 S CB -0.425 62.786 63.200 0.018 0.000 0.808 790 S HN 0.354 nan 8.310 nan 0.000 0.478 791 L N 0.568 121.747 121.223 -0.072 0.000 2.728 791 L HA 0.365 4.630 4.340 -0.125 0.000 0.235 791 L C 0.249 177.097 176.870 -0.035 0.000 1.197 791 L CA -0.258 54.535 54.840 -0.079 0.000 0.992 791 L CB -0.619 41.354 42.059 -0.143 0.000 1.263 791 L HN 0.223 nan 8.230 nan 0.000 0.484 792 K N 1.050 121.443 120.400 -0.012 0.000 3.077 792 K HA -0.161 4.084 4.320 -0.125 0.000 0.264 792 K C -0.293 176.284 176.600 -0.038 0.000 1.008 792 K CA 0.660 56.931 56.287 -0.027 0.000 0.740 792 K CB -1.371 31.109 32.500 -0.033 0.000 1.273 792 K HN 0.368 nan 8.250 nan 0.000 0.477 793 I N 1.699 122.273 120.570 0.006 0.000 2.382 793 I HA 0.317 4.412 4.170 -0.125 0.000 0.286 793 I C 0.393 176.553 176.117 0.071 0.000 1.002 793 I CA -0.804 60.507 61.300 0.018 0.000 1.135 793 I CB 1.336 39.377 38.000 0.068 0.000 1.288 793 I HN 0.055 nan 8.210 nan 0.000 0.448 794 I N 5.668 126.228 120.570 -0.018 0.000 2.307 794 I HA 0.191 4.286 4.170 -0.125 0.000 0.289 794 I C 0.183 176.325 176.117 0.042 0.000 1.021 794 I CA -0.580 60.735 61.300 0.025 0.000 1.224 794 I CB 0.675 38.648 38.000 -0.045 0.000 1.376 794 I HN 0.504 nan 8.210 nan 0.000 0.470 795 H N 6.901 125.960 119.070 -0.018 0.000 2.803 795 H HA 0.210 4.691 4.556 -0.125 0.000 0.330 795 H C 0.358 175.646 175.328 -0.068 0.000 1.057 795 H CA 0.478 56.436 56.048 -0.150 0.000 1.458 795 H CB 0.990 30.610 29.762 -0.236 0.000 1.470 795 H HN 0.484 nan 8.280 nan 0.000 0.560 796 R N 2.147 122.816 120.500 0.281 0.000 2.397 796 R HA 0.052 4.317 4.340 -0.125 0.000 0.241 796 R C -0.046 176.336 176.300 0.136 0.000 0.914 796 R CA 0.238 56.438 56.100 0.166 0.000 1.071 796 R CB 0.686 31.050 30.300 0.106 0.000 1.116 796 R HN 0.466 nan 8.270 nan 0.000 0.524 797 D N -0.172 120.336 120.400 0.180 0.000 2.837 797 D HA 0.119 4.684 4.640 -0.125 0.000 0.340 797 D C -0.808 175.370 176.300 -0.204 0.000 1.451 797 D CA -0.120 53.912 54.000 0.052 0.000 0.798 797 D CB 0.372 41.250 40.800 0.130 0.000 1.169 797 D HN -0.048 nan 8.370 nan 0.000 0.449 798 L N 1.656 122.637 121.223 -0.403 0.000 2.453 798 L HA 0.290 4.555 4.340 -0.125 0.000 0.272 798 L C 0.473 177.124 176.870 -0.365 0.000 1.182 798 L CA 0.482 55.019 54.840 -0.507 0.000 0.858 798 L CB 0.546 42.352 42.059 -0.421 0.000 1.120 798 L HN 0.182 nan 8.230 nan 0.000 0.474 799 K N 2.006 122.112 120.400 -0.490 0.000 2.711 799 K HA 0.363 4.608 4.320 -0.125 0.000 0.294 799 K C -2.750 173.435 176.600 -0.693 0.000 1.037 799 K CA -1.346 54.432 56.287 -0.847 0.000 0.858 799 K CB 0.829 32.808 32.500 -0.867 0.000 1.521 799 K HN -0.079 nan 8.250 nan 0.000 0.386 800 P HA -0.133 nan 4.420 nan 0.000 0.218 800 P C 0.677 177.823 177.300 -0.256 0.000 1.149 800 P CA 1.294 64.123 63.100 -0.451 0.000 0.817 800 P CB 0.159 31.582 31.700 -0.461 0.000 0.785 801 Q N -1.197 118.447 119.800 -0.259 0.000 2.291 801 Q HA -0.072 4.193 4.340 -0.125 0.000 0.205 801 Q C 1.671 177.605 176.000 -0.110 0.000 0.970 801 Q CA 1.038 56.761 55.803 -0.133 0.000 0.876 801 Q CB -0.726 27.953 28.738 -0.099 0.000 0.935 801 Q HN 0.282 nan 8.270 nan 0.000 0.455 802 N N -0.389 118.219 118.700 -0.153 0.000 2.395 802 N HA 0.072 4.737 4.740 -0.125 0.000 0.175 802 N C -0.177 175.279 175.510 -0.089 0.000 1.029 802 N CA 0.363 53.351 53.050 -0.104 0.000 0.897 802 N CB 0.514 38.916 38.487 -0.142 0.000 0.991 802 N HN 0.259 nan 8.380 nan 0.000 0.441 803 I N 2.267 122.762 120.570 -0.125 0.000 2.322 803 I HA 0.139 4.234 4.170 -0.125 0.000 0.292 803 I C -0.084 175.991 176.117 -0.070 0.000 1.060 803 I CA -0.208 61.034 61.300 -0.098 0.000 1.309 803 I CB 0.614 38.546 38.000 -0.112 0.000 1.415 803 I HN -0.213 nan 8.210 nan 0.000 0.492 804 L N 6.816 128.007 121.223 -0.054 0.000 2.360 804 L HA 0.576 4.841 4.340 -0.125 0.000 0.271 804 L C -0.295 176.537 176.870 -0.063 0.000 1.057 804 L CA -0.829 53.983 54.840 -0.046 0.000 0.803 804 L CB 1.886 43.929 42.059 -0.027 0.000 1.207 804 L HN 0.269 nan 8.230 nan 0.000 0.445 805 V N 1.468 121.348 119.914 -0.056 0.000 2.531 805 V HA 0.408 4.453 4.120 -0.125 0.000 0.301 805 V C -0.442 175.632 176.094 -0.033 0.000 1.034 805 V CA -0.191 62.069 62.300 -0.066 0.000 0.865 805 V CB 2.068 33.839 31.823 -0.087 0.000 0.995 805 V HN 0.788 nan 8.190 nan 0.000 0.424 806 S N 2.630 118.316 115.700 -0.023 0.000 2.500 806 S HA 0.455 4.850 4.470 -0.125 0.000 0.301 806 S C 0.780 175.456 174.600 0.128 0.000 1.092 806 S CA 0.179 58.428 58.200 0.082 0.000 1.030 806 S CB 1.786 65.096 63.200 0.183 0.000 1.031 806 S HN 0.987 nan 8.310 nan 0.000 0.483 807 T N 0.853 115.483 114.554 0.127 0.000 3.086 807 T HA 0.229 4.504 4.350 -0.125 0.000 0.250 807 T C 0.823 175.600 174.700 0.128 0.000 1.074 807 T CA -0.025 62.135 62.100 0.099 0.000 0.988 807 T CB -0.024 68.872 68.868 0.047 0.000 0.988 807 T HN 0.443 nan 8.240 nan 0.000 0.530 808 S N 1.657 117.476 115.700 0.197 0.000 2.558 808 S HA 0.118 4.513 4.470 -0.125 0.000 0.288 808 S C 1.725 176.313 174.600 -0.021 0.000 1.318 808 S CA 0.144 58.369 58.200 0.041 0.000 1.056 808 S CB 0.344 63.473 63.200 -0.117 0.000 0.853 808 S HN 0.638 nan 8.310 nan 0.000 0.505 809 S N 5.479 121.143 115.700 -0.059 0.000 2.407 809 S HA -0.239 4.156 4.470 -0.125 0.000 0.235 809 S C 1.722 176.271 174.600 -0.086 0.000 1.036 809 S CA 1.474 59.643 58.200 -0.052 0.000 1.013 809 S CB -0.403 62.767 63.200 -0.052 0.000 0.820 809 S HN 0.825 nan 8.310 nan 0.000 0.476 810 R N 0.670 121.043 120.500 -0.212 0.000 2.062 810 R HA 0.058 4.323 4.340 -0.125 0.000 0.231 810 R C 2.055 178.270 176.300 -0.143 0.000 1.136 810 R CA 1.612 57.560 56.100 -0.254 0.000 0.948 810 R CB -0.709 29.315 30.300 -0.461 0.000 0.845 810 R HN 0.399 nan 8.270 nan 0.000 0.430 811 F N 0.931 120.887 119.950 0.010 0.000 2.102 811 F HA -0.202 4.250 4.527 -0.126 0.000 0.298 811 F C 2.861 178.663 175.800 0.003 0.000 1.105 811 F CA 1.637 59.641 58.000 0.007 0.000 1.239 811 F CB -1.514 37.491 39.000 0.008 0.000 0.991 811 F HN 0.177 nan 8.300 nan 0.000 0.474 812 T N -1.576 113.078 114.554 0.168 0.000 2.857 812 T HA 0.005 4.280 4.350 -0.125 0.000 0.266 812 T C 2.182 176.916 174.700 0.056 0.000 1.048 812 T CA 0.978 63.136 62.100 0.097 0.000 1.139 812 T CB -0.799 68.112 68.868 0.072 0.000 0.874 812 T HN 0.170 nan 8.240 nan 0.000 0.455 813 A N 1.859 124.700 122.820 0.034 0.000 1.873 813 A HA -0.029 4.216 4.320 -0.125 0.000 0.218 813 A C 1.319 178.913 177.584 0.017 0.000 1.193 813 A CA 1.590 53.635 52.037 0.014 0.000 0.629 813 A CB -1.173 17.824 19.000 -0.005 0.000 0.826 813 A HN 0.643 nan 8.150 nan 0.000 0.447 814 D N -0.924 119.488 120.400 0.021 0.000 2.351 814 D HA 0.368 4.933 4.640 -0.125 0.000 0.251 814 D C 0.564 176.877 176.300 0.022 0.000 1.137 814 D CA 0.112 54.123 54.000 0.018 0.000 0.879 814 D CB 0.773 41.583 40.800 0.016 0.000 1.181 814 D HN 0.366 nan 8.370 nan 0.000 0.448 815 Q N 1.896 121.705 119.800 0.015 0.000 2.194 815 Q HA 0.004 4.269 4.340 -0.125 0.000 0.214 815 Q C 1.310 177.315 176.000 0.008 0.000 0.838 815 Q CA -0.244 55.568 55.803 0.015 0.000 0.972 815 Q CB 0.571 29.318 28.738 0.015 0.000 1.131 815 Q HN 0.608 nan 8.270 nan 0.000 0.498 816 Q N 1.101 120.903 119.800 0.004 0.000 2.181 816 Q HA -0.169 4.096 4.340 -0.125 0.000 0.205 816 Q C 0.869 176.865 176.000 -0.006 0.000 0.980 816 Q CA 1.765 57.567 55.803 -0.002 0.000 0.862 816 Q CB -0.094 28.641 28.738 -0.005 0.000 0.905 816 Q HN 0.371 nan 8.270 nan 0.000 0.429 817 T N 0.002 114.552 114.554 -0.005 0.000 3.256 817 T HA 0.496 4.771 4.350 -0.125 0.000 0.237 817 T C 0.483 175.182 174.700 -0.001 0.000 0.908 817 T CA 0.420 62.514 62.100 -0.010 0.000 0.966 817 T CB -0.593 68.263 68.868 -0.020 0.000 1.134 817 T HN 0.581 nan 8.240 nan 0.000 0.573 818 G N 0.345 109.148 108.800 0.004 0.000 2.750 818 G HA2 0.374 4.259 3.960 -0.125 0.000 0.686 818 G HA3 0.374 4.259 3.960 -0.125 0.000 0.686 818 G C 0.060 174.971 174.900 0.018 0.000 1.395 818 G CA -0.436 44.671 45.100 0.012 0.000 0.918 818 G HN 1.585 nan 8.290 nan 0.000 0.594 819 A N 1.501 124.334 122.820 0.022 0.000 2.444 819 A HA 0.610 4.855 4.320 -0.125 0.000 0.273 819 A C 0.551 178.154 177.584 0.032 0.000 1.136 819 A CA 0.816 52.869 52.037 0.026 0.000 0.799 819 A CB 0.150 19.165 19.000 0.026 0.000 1.081 819 A HN 0.800 nan 8.150 nan 0.000 0.509 820 E N 1.772 121.994 120.200 0.036 0.000 2.308 820 E HA 0.229 4.504 4.350 -0.125 0.000 0.275 820 E C -0.052 176.577 176.600 0.048 0.000 0.890 820 E CA -0.608 55.817 56.400 0.041 0.000 0.754 820 E CB 1.822 31.543 29.700 0.034 0.000 1.207 820 E HN 0.742 nan 8.360 nan 0.000 0.426 821 N N 1.375 120.105 118.700 0.051 0.000 2.173 821 N HA 0.019 4.684 4.740 -0.125 0.000 0.184 821 N C -0.057 175.485 175.510 0.053 0.000 1.025 821 N CA 0.618 53.699 53.050 0.052 0.000 0.852 821 N CB 0.139 38.656 38.487 0.050 0.000 0.998 821 N HN 0.249 nan 8.380 nan 0.000 0.427 822 L N 0.675 121.920 121.223 0.036 0.000 2.334 822 L HA 0.434 4.699 4.340 -0.125 0.000 0.277 822 L C 0.050 176.922 176.870 0.003 0.000 1.075 822 L CA -0.817 54.030 54.840 0.011 0.000 0.804 822 L CB 1.207 43.247 42.059 -0.032 0.000 1.174 822 L HN 0.094 nan 8.230 nan 0.000 0.438 823 R N 3.369 123.857 120.500 -0.018 0.000 2.445 823 R HA 0.566 4.831 4.340 -0.125 0.000 0.308 823 R C -1.295 174.914 176.300 -0.152 0.000 0.961 823 R CA -0.346 55.691 56.100 -0.105 0.000 0.862 823 R CB 0.926 31.101 30.300 -0.208 0.000 1.144 823 R HN 0.426 nan 8.270 nan 0.000 0.447 824 I N 5.939 126.422 120.570 -0.146 0.000 2.404 824 I HA 0.379 4.475 4.170 -0.125 0.000 0.293 824 I C -1.096 174.935 176.117 -0.142 0.000 0.992 824 I CA -0.932 60.293 61.300 -0.124 0.000 1.149 824 I CB 1.500 39.445 38.000 -0.092 0.000 1.315 824 I HN 0.474 nan 8.210 nan 0.000 0.446 825 L N 6.905 128.053 121.223 -0.124 0.000 2.365 825 L HA 0.561 4.826 4.340 -0.125 0.000 0.273 825 L C -0.047 176.801 176.870 -0.037 0.000 1.000 825 L CA -0.629 54.151 54.840 -0.099 0.000 0.819 825 L CB 1.886 43.874 42.059 -0.118 0.000 1.284 825 L HN 0.248 nan 8.230 nan 0.000 0.418 826 I N 1.141 121.722 120.570 0.019 0.000 2.392 826 I HA 0.439 4.534 4.170 -0.125 0.000 0.295 826 I C 0.777 177.040 176.117 0.244 0.000 0.985 826 I CA -0.153 61.191 61.300 0.075 0.000 1.221 826 I CB 1.703 39.750 38.000 0.078 0.000 1.366 826 I HN 0.799 nan 8.210 nan 0.000 0.467 827 S N 1.882 117.719 115.700 0.229 0.000 2.692 827 S HA 0.077 4.472 4.470 -0.125 0.000 0.269 827 S C 0.099 174.913 174.600 0.357 0.000 1.080 827 S CA -0.292 58.104 58.200 0.327 0.000 1.058 827 S CB 0.227 63.510 63.200 0.138 0.000 0.982 827 S HN 0.641 nan 8.310 nan 0.000 0.534 828 D N 0.702 121.160 120.400 0.097 0.000 2.443 828 D HA 0.485 5.050 4.640 -0.125 0.000 0.221 828 D C -0.684 175.417 176.300 -0.332 0.000 1.097 828 D CA -0.565 53.441 54.000 0.010 0.000 0.865 828 D CB 0.322 41.137 40.800 0.026 0.000 1.034 828 D HN 0.192 nan 8.370 nan 0.000 0.511 829 F N 1.709 121.515 119.950 -0.240 0.000 2.639 829 F HA 0.324 4.775 4.527 -0.127 0.000 0.302 829 F C 2.098 177.759 175.800 -0.232 0.000 1.097 829 F CA -0.447 57.366 58.000 -0.312 0.000 1.294 829 F CB 0.633 39.483 39.000 -0.249 0.000 1.027 829 F HN 0.515 nan 8.300 nan 0.000 0.550 830 G N 0.438 109.190 108.800 -0.080 0.000 2.402 830 G HA2 -0.148 3.738 3.960 -0.125 0.000 0.216 830 G HA3 -0.148 3.738 3.960 -0.125 0.000 0.216 830 G C 1.646 176.476 174.900 -0.117 0.000 1.162 830 G CA 0.501 45.543 45.100 -0.096 0.000 0.777 830 G HN 0.306 nan 8.290 nan 0.000 0.539 831 L N 0.762 121.906 121.223 -0.132 0.000 2.313 831 L HA 0.071 4.336 4.340 -0.125 0.000 0.214 831 L C 1.126 177.920 176.870 -0.127 0.000 1.119 831 L CA -0.389 54.389 54.840 -0.104 0.000 0.809 831 L CB -0.615 41.411 42.059 -0.055 0.000 0.933 831 L HN 0.168 nan 8.230 nan 0.000 0.449 832 C N 1.374 120.546 119.300 -0.212 0.000 2.550 832 C HA 0.065 4.450 4.460 -0.125 0.000 0.406 832 C C 0.778 175.681 174.990 -0.144 0.000 1.366 832 C CA -0.310 58.586 59.018 -0.205 0.000 1.712 832 C CB -0.788 26.819 27.740 -0.221 0.000 2.613 832 C HN 0.287 nan 8.230 nan 0.000 0.608 833 K N 1.919 122.211 120.400 -0.180 0.000 2.378 833 K HA 0.512 4.757 4.320 -0.125 0.000 0.252 833 K C -0.897 175.549 176.600 -0.257 0.000 0.931 833 K CA -0.513 55.613 56.287 -0.268 0.000 0.794 833 K CB 0.938 33.141 32.500 -0.494 0.000 1.181 833 K HN 0.663 nan 8.250 nan 0.000 0.425 834 K N 5.050 125.324 120.400 -0.210 0.000 2.183 834 K HA 0.329 4.574 4.320 -0.125 0.000 0.274 834 K C -0.740 175.751 176.600 -0.182 0.000 1.009 834 K CA -0.601 55.592 56.287 -0.156 0.000 0.888 834 K CB 0.714 33.157 32.500 -0.095 0.000 1.078 834 K HN 0.597 nan 8.250 nan 0.000 0.459 835 L N 2.785 123.920 121.223 -0.148 0.000 2.452 835 L HA 0.203 4.468 4.340 -0.125 0.000 0.267 835 L C 1.015 177.849 176.870 -0.060 0.000 1.188 835 L CA 0.271 55.045 54.840 -0.109 0.000 0.821 835 L CB 0.444 42.466 42.059 -0.062 0.000 1.102 835 L HN 0.906 nan 8.230 nan 0.000 0.470 836 D N 0.587 120.968 120.400 -0.031 0.000 2.319 836 D HA 0.049 4.614 4.640 -0.125 0.000 0.235 836 D C 1.387 177.680 176.300 -0.012 0.000 1.304 836 D CA 0.422 54.413 54.000 -0.014 0.000 0.894 836 D CB 0.298 41.102 40.800 0.007 0.000 1.183 836 D HN 0.835 nan 8.370 nan 0.000 0.472 837 S N -1.103 114.593 115.700 -0.008 0.000 2.368 837 S HA 0.078 4.473 4.470 -0.125 0.000 0.226 837 S C 1.623 176.222 174.600 -0.001 0.000 1.044 837 S CA 1.436 59.633 58.200 -0.006 0.000 1.062 837 S CB -0.256 62.943 63.200 -0.003 0.000 0.931 837 S HN 1.618 nan 8.310 nan 0.000 0.440 838 G N 0.668 109.470 108.800 0.003 0.000 4.519 838 G HA2 0.643 4.528 3.960 -0.125 0.000 0.336 838 G HA3 0.643 4.528 3.960 -0.125 0.000 0.336 838 G C -0.527 174.380 174.900 0.012 0.000 1.491 838 G CA 0.318 45.422 45.100 0.007 0.000 1.008 838 G HN 0.927 nan 8.290 nan 0.000 0.515 853 S N 1.458 117.207 115.700 0.082 0.000 2.651 853 S HA 0.454 4.849 4.470 -0.125 0.000 0.246 853 S C 1.862 176.489 174.600 0.045 0.000 1.039 853 S CA 0.339 58.586 58.200 0.078 0.000 1.013 853 S CB 0.550 63.766 63.200 0.026 0.000 0.861 853 S HN 0.732 nan 8.310 nan 0.000 0.485 854 G N 0.489 109.307 108.800 0.029 0.000 2.484 854 G HA2 -0.067 3.818 3.960 -0.125 0.000 0.218 854 G HA3 -0.067 3.818 3.960 -0.125 0.000 0.218 854 G C 0.187 174.967 174.900 -0.201 0.000 1.130 854 G CA 0.052 45.023 45.100 -0.216 0.000 0.784 854 G HN 0.619 nan 8.290 nan 0.000 0.543 855 W N 1.459 122.860 121.300 0.168 0.000 2.159 855 W HA 0.541 5.125 4.660 -0.125 0.000 0.375 855 W C 0.076 176.724 176.519 0.214 0.000 0.794 855 W CA -0.927 56.547 57.345 0.214 0.000 2.716 855 W CB 0.428 29.938 29.460 0.082 0.000 1.583 855 W HN -0.217 nan 8.180 nan 0.000 0.702 856 R N 0.700 121.409 120.500 0.348 0.000 2.711 856 R HA 0.768 5.033 4.340 -0.125 0.000 0.284 856 R C 0.284 176.599 176.300 0.026 0.000 0.968 856 R CA -0.942 55.277 56.100 0.199 0.000 0.924 856 R CB 1.066 31.406 30.300 0.066 0.000 1.162 856 R HN 0.049 nan 8.270 nan 0.000 0.465 857 A N 2.886 125.545 122.820 -0.269 0.000 2.429 857 A HA 0.249 4.494 4.320 -0.125 0.000 0.242 857 A C -1.385 175.787 177.584 -0.686 0.000 1.088 857 A CA -0.870 50.563 52.037 -1.007 0.000 0.784 857 A CB -0.216 18.389 19.000 -0.658 0.000 1.038 857 A HN 0.420 nan 8.150 nan 0.000 0.501 858 P HA -0.234 nan 4.420 nan 0.000 0.215 858 P C 1.217 178.296 177.300 -0.368 0.000 1.157 858 P CA 1.908 64.693 63.100 -0.525 0.000 0.874 858 P CB -0.148 31.116 31.700 -0.728 0.000 0.790 859 E N -0.114 119.863 120.200 -0.372 0.000 2.187 859 E HA -0.197 4.078 4.350 -0.125 0.000 0.199 859 E C 1.852 178.332 176.600 -0.199 0.000 1.004 859 E CA 1.205 57.451 56.400 -0.256 0.000 0.813 859 E CB -1.171 28.384 29.700 -0.241 0.000 0.736 859 E HN 0.287 nan 8.360 nan 0.000 0.468 860 L N 0.284 121.390 121.223 -0.194 0.000 2.168 860 L HA 0.010 4.275 4.340 -0.125 0.000 0.203 860 L C 2.708 179.513 176.870 -0.108 0.000 1.078 860 L CA 0.439 55.203 54.840 -0.128 0.000 0.780 860 L CB -0.378 41.627 42.059 -0.090 0.000 0.939 860 L HN 0.138 nan 8.230 nan 0.000 0.451 861 L N 0.721 121.865 121.223 -0.131 0.000 2.027 861 L HA -0.106 4.159 4.340 -0.125 0.000 0.206 861 L C 1.619 178.433 176.870 -0.093 0.000 1.074 861 L CA 0.895 55.672 54.840 -0.106 0.000 0.745 861 L CB -1.020 40.965 42.059 -0.123 0.000 0.898 861 L HN 0.307 nan 8.230 nan 0.000 0.433 862 E N 1.392 121.526 120.200 -0.110 0.000 2.413 862 E HA 0.344 4.619 4.350 -0.125 0.000 0.263 862 E C 0.262 176.821 176.600 -0.068 0.000 1.015 862 E CA 0.413 56.763 56.400 -0.083 0.000 0.916 862 E CB -0.310 29.338 29.700 -0.087 0.000 0.947 862 E HN 0.424 nan 8.360 nan 0.000 0.440 863 E N 0.985 121.155 120.200 -0.050 0.000 2.390 863 E HA 0.438 4.713 4.350 -0.125 0.000 0.261 863 E C 0.667 177.241 176.600 -0.043 0.000 1.076 863 E CA 0.004 56.378 56.400 -0.042 0.000 0.905 863 E CB 0.405 30.086 29.700 -0.032 0.000 0.984 863 E HN 1.400 nan 8.360 nan 0.000 0.427 864 S N -0.674 115.002 115.700 -0.041 0.000 2.537 864 S HA 0.422 4.817 4.470 -0.125 0.000 0.286 864 S C 0.354 174.934 174.600 -0.034 0.000 1.299 864 S CA 0.151 58.327 58.200 -0.041 0.000 1.067 864 S CB -0.371 62.807 63.200 -0.037 0.000 0.864 864 S HN 1.255 nan 8.310 nan 0.000 0.494 865 N N 2.565 121.244 118.700 -0.034 0.000 2.392 865 N HA 0.365 5.030 4.740 -0.125 0.000 0.283 865 N C 0.302 175.797 175.510 -0.025 0.000 1.003 865 N CA -0.918 52.116 53.050 -0.027 0.000 0.892 865 N CB 0.399 38.870 38.487 -0.026 0.000 1.193 865 N HN 0.751 nan 8.380 nan 0.000 0.487 866 N N 0.159 118.846 118.700 -0.021 0.000 2.364 866 N HA -0.054 4.611 4.740 -0.125 0.000 0.183 866 N C 1.336 176.835 175.510 -0.018 0.000 1.022 866 N CA 0.930 53.968 53.050 -0.019 0.000 0.883 866 N CB -0.026 38.451 38.487 -0.016 0.000 0.965 866 N HN 0.725 nan 8.380 nan 0.000 0.438 867 L N -0.228 120.984 121.223 -0.018 0.000 2.291 867 L HA 0.007 4.272 4.340 -0.125 0.000 0.214 867 L C 0.664 177.524 176.870 -0.018 0.000 1.120 867 L CA 0.973 55.803 54.840 -0.017 0.000 0.799 867 L CB -0.450 41.600 42.059 -0.014 0.000 0.925 867 L HN 0.149 nan 8.230 nan 0.000 0.446 894 K N 0.767 121.140 120.400 -0.044 0.000 2.489 894 K HA 0.700 4.945 4.320 -0.125 0.000 0.278 894 K C 0.738 177.291 176.600 -0.078 0.000 1.000 894 K CA 0.789 57.040 56.287 -0.059 0.000 1.012 894 K CB -0.696 31.770 32.500 -0.058 0.000 0.903 894 K HN 1.942 nan 8.250 nan 0.000 0.485 895 R N 0.845 121.288 120.500 -0.096 0.000 2.522 895 R HA 0.520 4.785 4.340 -0.125 0.000 0.284 895 R C 0.937 177.141 176.300 -0.159 0.000 1.032 895 R CA 0.567 56.597 56.100 -0.117 0.000 1.049 895 R CB -1.026 29.195 30.300 -0.132 0.000 0.956 895 R HN 1.560 nan 8.270 nan 0.000 0.422 896 R N 1.761 122.172 120.500 -0.148 0.000 2.641 896 R HA 0.623 4.888 4.340 -0.125 0.000 0.269 896 R C 0.108 176.235 176.300 -0.289 0.000 1.074 896 R CA -0.033 55.954 56.100 -0.189 0.000 1.133 896 R CB 0.239 30.472 30.300 -0.112 0.000 1.029 896 R HN 0.711 nan 8.270 nan 0.000 0.488 897 L N 1.571 122.491 121.223 -0.506 0.000 2.305 897 L HA 0.508 4.773 4.340 -0.125 0.000 0.284 897 L C 0.621 177.318 176.870 -0.288 0.000 1.013 897 L CA -0.642 53.837 54.840 -0.602 0.000 0.819 897 L CB 2.274 43.597 42.059 -1.226 0.000 1.227 897 L HN 0.915 nan 8.230 nan 0.000 0.417 898 T N 1.208 115.715 114.554 -0.079 0.000 2.919 898 T HA 0.349 4.624 4.350 -0.125 0.000 0.282 898 T C 1.209 175.939 174.700 0.049 0.000 1.020 898 T CA -0.517 61.600 62.100 0.029 0.000 0.994 898 T CB 1.325 70.186 68.868 -0.013 0.000 1.180 898 T HN 0.626 nan 8.240 nan 0.000 0.566 899 R N 0.518 120.996 120.500 -0.038 0.000 2.200 899 R HA -0.070 4.195 4.340 -0.125 0.000 0.234 899 R C 2.594 178.851 176.300 -0.072 0.000 1.127 899 R CA 1.584 57.559 56.100 -0.207 0.000 0.989 899 R CB -0.419 29.557 30.300 -0.540 0.000 0.869 899 R HN 0.753 nan 8.270 nan 0.000 0.459 900 S N 1.679 117.377 115.700 -0.002 0.000 2.400 900 S HA -0.216 4.180 4.470 -0.125 0.000 0.232 900 S C 2.039 176.690 174.600 0.085 0.000 1.025 900 S CA 1.374 59.608 58.200 0.056 0.000 0.993 900 S CB -0.675 62.545 63.200 0.034 0.000 0.808 900 S HN 0.557 nan 8.310 nan 0.000 0.478 901 I N 1.367 121.969 120.570 0.052 0.000 2.290 901 I HA -0.295 3.800 4.170 -0.125 0.000 0.253 901 I C 1.568 177.771 176.117 0.143 0.000 1.112 901 I CA 2.405 63.742 61.300 0.063 0.000 1.377 901 I CB -0.409 37.618 38.000 0.046 0.000 1.060 901 I HN 0.093 nan 8.210 nan 0.000 0.428 902 D N 0.999 121.496 120.400 0.162 0.000 2.123 902 D HA -0.091 4.474 4.640 -0.125 0.000 0.200 902 D C 2.130 178.512 176.300 0.138 0.000 0.976 902 D CA 1.152 55.257 54.000 0.174 0.000 0.831 902 D CB -0.113 40.860 40.800 0.288 0.000 0.974 902 D HN 0.370 nan 8.370 nan 0.000 0.469 903 I N 0.515 121.175 120.570 0.150 0.000 2.361 903 I HA -0.187 3.908 4.170 -0.125 0.000 0.251 903 I C 2.103 178.232 176.117 0.021 0.000 1.133 903 I CA 0.466 61.796 61.300 0.049 0.000 1.413 903 I CB -0.920 37.115 38.000 0.059 0.000 1.073 903 I HN -0.036 nan 8.210 nan 0.000 0.424 904 F N 1.509 121.446 119.950 -0.021 0.000 2.075 904 F HA -0.289 4.163 4.527 -0.125 0.000 0.297 904 F C 2.720 178.528 175.800 0.013 0.000 1.113 904 F CA 2.104 60.101 58.000 -0.005 0.000 1.218 904 F CB -0.222 38.796 39.000 0.029 0.000 0.984 904 F HN 0.080 nan 8.300 nan 0.000 0.472 905 S N 0.806 116.629 115.700 0.206 0.000 2.368 905 S HA -0.280 4.115 4.470 -0.125 0.000 0.225 905 S C 2.111 176.706 174.600 -0.009 0.000 1.030 905 S CA 1.519 59.805 58.200 0.143 0.000 0.999 905 S CB -0.689 62.596 63.200 0.143 0.000 0.844 905 S HN 0.439 nan 8.310 nan 0.000 0.459 906 M N 1.541 121.093 119.600 -0.080 0.000 2.073 906 M HA -0.155 4.250 4.480 -0.125 0.000 0.258 906 M C 2.498 178.577 176.300 -0.369 0.000 1.070 906 M CA 1.974 57.172 55.300 -0.169 0.000 1.103 906 M CB -1.222 31.239 32.600 -0.231 0.000 1.321 906 M HN 0.544 nan 8.290 nan 0.000 0.405 907 G N -0.542 107.970 108.800 -0.480 0.000 2.476 907 G HA2 -0.268 3.617 3.960 -0.125 0.000 0.218 907 G HA3 -0.268 3.617 3.960 -0.125 0.000 0.218 907 G C 1.475 176.173 174.900 -0.337 0.000 1.164 907 G CA 1.282 46.050 45.100 -0.554 0.000 0.768 907 G HN 0.529 nan 8.290 nan 0.000 0.560 908 C N -0.122 118.999 119.300 -0.298 0.000 2.432 908 C HA -0.000 4.385 4.460 -0.125 0.000 0.277 908 C C 3.105 178.176 174.990 0.135 0.000 1.249 908 C CA 0.784 59.678 59.018 -0.206 0.000 1.725 908 C CB -0.955 26.653 27.740 -0.220 0.000 2.028 908 C HN 0.307 nan 8.230 nan 0.000 0.477 909 V N 0.582 120.627 119.914 0.218 0.000 2.407 909 V HA -0.205 3.840 4.120 -0.125 0.000 0.248 909 V C 2.185 178.516 176.094 0.395 0.000 1.055 909 V CA 1.887 64.353 62.300 0.277 0.000 1.049 909 V CB -0.874 31.012 31.823 0.104 0.000 0.662 909 V HN 0.339 nan 8.190 nan 0.000 0.455 910 F N -0.325 119.656 119.950 0.052 0.000 2.046 910 F HA -0.183 4.267 4.527 -0.127 0.000 0.297 910 F C 2.371 178.201 175.800 0.050 0.000 1.123 910 F CA 1.512 59.532 58.000 0.033 0.000 1.199 910 F CB -1.420 37.576 39.000 -0.008 0.000 0.972 910 F HN 0.151 nan 8.300 nan 0.000 0.474 911 Y N -0.454 119.929 120.300 0.138 0.000 2.053 911 Y HA -0.382 4.092 4.550 -0.126 0.000 0.277 911 Y C 2.664 178.620 175.900 0.093 0.000 1.159 911 Y CA 1.930 60.050 58.100 0.032 0.000 1.125 911 Y CB -1.423 36.985 38.460 -0.086 0.000 0.969 911 Y HN 0.182 nan 8.280 nan 0.000 0.492 912 Y N 0.006 120.361 120.300 0.091 0.000 2.096 912 Y HA -0.420 4.055 4.550 -0.126 0.000 0.276 912 Y C 2.257 178.142 175.900 -0.024 0.000 1.209 912 Y CA 2.251 60.392 58.100 0.068 0.000 1.137 912 Y CB -0.499 38.087 38.460 0.210 0.000 0.956 912 Y HN 0.204 nan 8.280 nan 0.000 0.506 913 I N -0.261 120.285 120.570 -0.040 0.000 2.094 913 I HA -0.350 3.745 4.170 -0.125 0.000 0.234 913 I C 2.227 178.217 176.117 -0.211 0.000 1.063 913 I CA 1.541 62.752 61.300 -0.148 0.000 1.328 913 I CB -0.559 37.409 38.000 -0.053 0.000 1.058 913 I HN 0.205 nan 8.210 nan 0.000 0.400 914 L N 0.603 121.703 121.223 -0.205 0.000 2.191 914 L HA -0.162 4.103 4.340 -0.125 0.000 0.212 914 L C 2.417 179.075 176.870 -0.353 0.000 1.103 914 L CA 1.315 56.003 54.840 -0.253 0.000 0.769 914 L CB -0.673 41.266 42.059 -0.200 0.000 0.908 914 L HN 0.372 nan 8.230 nan 0.000 0.438 915 S N -0.910 114.490 115.700 -0.501 0.000 2.603 915 S HA 0.084 4.479 4.470 -0.125 0.000 0.220 915 S C 1.329 175.728 174.600 -0.334 0.000 0.967 915 S CA 0.491 58.332 58.200 -0.598 0.000 0.920 915 S CB -0.265 62.309 63.200 -1.043 0.000 0.773 915 S HN 0.381 nan 8.310 nan 0.000 0.529 916 K N 0.147 120.371 120.400 -0.294 0.000 3.035 916 K HA -0.066 4.180 4.320 -0.125 0.000 0.262 916 K C 1.390 177.847 176.600 -0.239 0.000 1.024 916 K CA 1.249 57.396 56.287 -0.234 0.000 0.748 916 K CB -2.853 29.552 32.500 -0.158 0.000 1.247 916 K HN 2.122 nan 8.250 nan 0.000 0.482 917 G N -2.175 106.412 108.800 -0.356 0.000 2.205 917 G HA2 -0.107 3.778 3.960 -0.125 0.000 0.180 917 G HA3 -0.107 3.778 3.960 -0.125 0.000 0.180 917 G C 0.241 175.260 174.900 0.198 0.000 1.004 917 G CA 0.236 45.179 45.100 -0.261 0.000 0.670 917 G HN 0.790 nan 8.290 nan 0.000 0.496 918 K N 0.194 120.666 120.400 0.121 0.000 2.118 918 K HA 0.471 4.716 4.320 -0.125 0.000 0.240 918 K C -0.485 176.385 176.600 0.451 0.000 1.035 918 K CA -0.459 55.986 56.287 0.263 0.000 0.899 918 K CB 0.731 33.358 32.500 0.212 0.000 1.085 918 K HN 0.285 nan 8.250 nan 0.000 0.498 919 H N 0.656 119.893 119.070 0.278 0.000 2.572 919 H HA 0.207 4.689 4.556 -0.124 0.000 0.359 919 H C -2.098 173.233 175.328 0.006 0.000 1.134 919 H CA -2.131 53.985 56.048 0.113 0.000 1.187 919 H CB 2.086 31.771 29.762 -0.127 0.000 1.597 919 H HN 0.164 nan 8.280 nan 0.000 0.524 920 P HA -0.054 nan 4.420 nan 0.000 0.221 920 P C 0.751 177.883 177.300 -0.279 0.000 1.150 920 P CA 0.980 63.755 63.100 -0.543 0.000 0.800 920 P CB 0.122 31.185 31.700 -1.062 0.000 0.787 921 F N -1.282 118.800 119.950 0.220 0.000 2.776 921 F HA 0.395 4.847 4.527 -0.124 0.000 0.300 921 F C 1.743 177.497 175.800 -0.077 0.000 1.116 921 F CA 0.753 58.779 58.000 0.043 0.000 1.375 921 F CB -0.469 38.520 39.000 -0.018 0.000 1.109 921 F HN -0.010 nan 8.300 nan 0.000 0.585 922 G N -0.507 108.319 108.800 0.044 0.000 2.342 922 G HA2 0.153 4.038 3.960 -0.125 0.000 0.220 922 G HA3 0.153 4.038 3.960 -0.125 0.000 0.220 922 G C -0.646 174.244 174.900 -0.016 0.000 1.243 922 G CA -0.642 44.480 45.100 0.037 0.000 1.083 922 G HN 0.316 nan 8.290 nan 0.000 0.500 923 D N 0.388 120.805 120.400 0.028 0.000 2.488 923 D HA 0.615 5.180 4.640 -0.125 0.000 0.238 923 D C 1.855 178.133 176.300 -0.036 0.000 1.138 923 D CA 1.721 55.747 54.000 0.045 0.000 0.873 923 D CB 0.158 41.030 40.800 0.120 0.000 1.183 923 D HN 1.859 nan 8.370 nan 0.000 0.458 924 K N 0.158 120.494 120.400 -0.107 0.000 2.189 924 K HA -0.207 4.038 4.320 -0.125 0.000 0.207 924 K C 1.819 178.206 176.600 -0.355 0.000 1.046 924 K CA 2.415 58.534 56.287 -0.281 0.000 0.928 924 K CB -1.211 31.071 32.500 -0.362 0.000 0.720 924 K HN 0.774 nan 8.250 nan 0.000 0.458 925 Y N 1.027 121.302 120.300 -0.041 0.000 2.286 925 Y HA -0.044 4.432 4.550 -0.125 0.000 0.293 925 Y C 2.964 178.836 175.900 -0.047 0.000 1.124 925 Y CA 1.352 59.430 58.100 -0.037 0.000 1.178 925 Y CB 0.032 38.480 38.460 -0.019 0.000 1.010 925 Y HN 0.261 nan 8.280 nan 0.000 0.536 926 S N -0.081 115.676 115.700 0.095 0.000 2.453 926 S HA -0.083 4.312 4.470 -0.125 0.000 0.231 926 S C 1.846 176.430 174.600 -0.027 0.000 1.005 926 S CA 0.563 58.786 58.200 0.038 0.000 0.949 926 S CB -0.162 63.068 63.200 0.049 0.000 0.774 926 S HN 0.398 nan 8.310 nan 0.000 0.510 927 R N 1.498 121.932 120.500 -0.110 0.000 2.075 927 R HA -0.093 4.172 4.340 -0.125 0.000 0.230 927 R C 2.433 178.632 176.300 -0.168 0.000 1.140 927 R CA 1.580 57.561 56.100 -0.199 0.000 0.928 927 R CB -0.433 29.625 30.300 -0.404 0.000 0.834 927 R HN 0.362 nan 8.270 nan 0.000 0.429 928 E N 0.384 120.494 120.200 -0.149 0.000 2.086 928 E HA -0.260 4.015 4.350 -0.125 0.000 0.200 928 E C 2.065 178.594 176.600 -0.119 0.000 1.012 928 E CA 2.044 58.368 56.400 -0.126 0.000 0.812 928 E CB -0.097 29.552 29.700 -0.086 0.000 0.743 928 E HN 0.236 nan 8.360 nan 0.000 0.453 929 S N 0.150 115.802 115.700 -0.081 0.000 2.343 929 S HA -0.209 4.186 4.470 -0.125 0.000 0.219 929 S C 1.863 176.411 174.600 -0.087 0.000 1.033 929 S CA 1.523 59.685 58.200 -0.065 0.000 1.014 929 S CB -0.445 62.737 63.200 -0.030 0.000 0.915 929 S HN 0.272 nan 8.310 nan 0.000 0.435 930 N N 1.659 120.312 118.700 -0.078 0.000 2.091 930 N HA -0.092 4.573 4.740 -0.125 0.000 0.193 930 N C 1.850 177.208 175.510 -0.253 0.000 1.021 930 N CA 1.787 54.801 53.050 -0.060 0.000 0.862 930 N CB -0.704 37.830 38.487 0.078 0.000 1.018 930 N HN 0.534 nan 8.380 nan 0.000 0.429 931 I N 1.380 121.628 120.570 -0.538 0.000 2.151 931 I HA -0.266 3.829 4.170 -0.125 0.000 0.243 931 I C 2.072 178.010 176.117 -0.298 0.000 1.080 931 I CA 1.051 61.889 61.300 -0.770 0.000 1.339 931 I CB -0.241 37.441 38.000 -0.529 0.000 1.039 931 I HN 0.093 nan 8.210 nan 0.000 0.409 932 I N 0.158 120.624 120.570 -0.174 0.000 2.394 932 I HA -0.224 3.871 4.170 -0.125 0.000 0.251 932 I C 2.483 178.634 176.117 0.057 0.000 1.136 932 I CA 1.305 62.575 61.300 -0.050 0.000 1.425 932 I CB -0.627 37.341 38.000 -0.054 0.000 1.079 932 I HN 0.234 nan 8.210 nan 0.000 0.425 933 R N 0.913 121.405 120.500 -0.013 0.000 2.153 933 R HA 0.056 4.321 4.340 -0.125 0.000 0.218 933 R C 1.352 177.637 176.300 -0.026 0.000 1.072 933 R CA 0.770 56.853 56.100 -0.028 0.000 0.990 933 R CB -0.106 30.174 30.300 -0.033 0.000 0.889 933 R HN 0.508 nan 8.270 nan 0.000 0.452 934 G N 1.323 110.164 108.800 0.068 0.000 2.171 934 G HA2 -0.229 3.656 3.960 -0.125 0.000 0.238 934 G HA3 -0.229 3.656 3.960 -0.125 0.000 0.238 934 G C -0.008 174.980 174.900 0.146 0.000 1.039 934 G CA -0.368 44.848 45.100 0.193 0.000 0.759 934 G HN 0.200 nan 8.290 nan 0.000 0.501 935 I N 1.039 121.698 120.570 0.149 0.000 2.307 935 I HA 0.577 4.672 4.170 -0.125 0.000 0.289 935 I C 0.472 176.808 176.117 0.364 0.000 1.021 935 I CA -0.689 60.669 61.300 0.097 0.000 1.224 935 I CB 0.312 38.343 38.000 0.052 0.000 1.376 935 I HN 0.223 nan 8.210 nan 0.000 0.470 936 F N 4.020 124.104 119.950 0.224 0.000 2.650 936 F HA 0.805 5.258 4.527 -0.124 0.000 0.320 936 F C -0.555 175.183 175.800 -0.103 0.000 1.091 936 F CA -1.246 56.746 58.000 -0.013 0.000 0.962 936 F CB 1.654 40.382 39.000 -0.454 0.000 1.363 936 F HN 0.229 nan 8.300 nan 0.000 0.482 937 S N 0.727 116.508 115.700 0.135 0.000 2.540 937 S HA 0.666 5.061 4.470 -0.125 0.000 0.275 937 S C -1.032 173.501 174.600 -0.112 0.000 1.123 937 S CA -0.747 57.488 58.200 0.058 0.000 0.907 937 S CB 1.417 64.626 63.200 0.015 0.000 1.081 937 S HN 0.846 nan 8.310 nan 0.000 0.476 938 L N 2.993 124.176 121.223 -0.066 0.000 3.202 938 L HA 0.382 4.647 4.340 -0.125 0.000 0.278 938 L C 0.278 177.238 176.870 0.150 0.000 1.268 938 L CA -0.222 54.528 54.840 -0.150 0.000 1.034 938 L CB 0.245 42.229 42.059 -0.125 0.000 1.407 938 L HN 0.575 nan 8.230 nan 0.000 0.581 939 D N 1.309 121.785 120.400 0.126 0.000 2.378 939 D HA -0.091 4.474 4.640 -0.125 0.000 0.222 939 D C 0.739 177.124 176.300 0.142 0.000 0.980 939 D CA 1.078 55.150 54.000 0.119 0.000 0.907 939 D CB 0.348 41.195 40.800 0.078 0.000 0.899 939 D HN 0.468 nan 8.370 nan 0.000 0.527 940 E N 0.125 120.471 120.200 0.243 0.000 3.388 940 E HA 0.167 4.442 4.350 -0.125 0.000 0.214 940 E C 0.070 176.653 176.600 -0.028 0.000 1.040 940 E CA -0.210 56.264 56.400 0.124 0.000 1.327 940 E CB 0.462 30.245 29.700 0.139 0.000 1.243 940 E HN 0.161 nan 8.360 nan 0.000 0.444 941 M N 1.473 121.058 119.600 -0.025 0.000 3.254 941 M HA 0.109 4.514 4.480 -0.125 0.000 0.257 941 M C 0.714 176.926 176.300 -0.147 0.000 1.490 941 M CA 0.282 55.496 55.300 -0.143 0.000 1.620 941 M CB -0.220 32.341 32.600 -0.066 0.000 1.157 941 M HN -0.057 nan 8.290 nan 0.000 0.541 942 K N 0.284 120.579 120.400 -0.174 0.000 2.147 942 K HA -0.093 4.152 4.320 -0.125 0.000 0.205 942 K C 1.791 178.246 176.600 -0.240 0.000 1.049 942 K CA 1.222 57.411 56.287 -0.163 0.000 0.936 942 K CB -0.084 32.331 32.500 -0.142 0.000 0.722 942 K HN 0.599 nan 8.250 nan 0.000 0.446 943 C N 0.566 119.706 119.300 -0.267 0.000 2.448 943 C HA 0.085 4.470 4.460 -0.125 0.000 0.280 943 C C 0.519 175.288 174.990 -0.369 0.000 1.398 943 C CA -0.132 58.687 59.018 -0.331 0.000 1.774 943 C CB -0.660 26.897 27.740 -0.304 0.000 1.888 943 C HN 0.259 nan 8.230 nan 0.000 0.519 944 L N 0.755 121.813 121.223 -0.275 0.000 2.264 944 L HA 0.272 4.537 4.340 -0.125 0.000 0.289 944 L C 1.164 177.922 176.870 -0.187 0.000 1.044 944 L CA -0.422 54.294 54.840 -0.206 0.000 0.807 944 L CB 0.579 42.566 42.059 -0.120 0.000 1.192 944 L HN 0.293 nan 8.230 nan 0.000 0.425 945 H N 0.299 119.333 119.070 -0.060 0.000 2.470 945 H HA -0.007 4.473 4.556 -0.126 0.000 0.289 945 H C 0.128 175.440 175.328 -0.028 0.000 1.033 945 H CA 0.549 56.571 56.048 -0.043 0.000 1.331 945 H CB 0.302 30.041 29.762 -0.038 0.000 1.414 945 H HN 0.537 nan 8.280 nan 0.000 0.545 946 D N 0.563 121.016 120.400 0.088 0.000 2.313 946 D HA 0.055 4.620 4.640 -0.125 0.000 0.239 946 D C 1.051 177.371 176.300 0.033 0.000 1.142 946 D CA -0.281 53.757 54.000 0.062 0.000 0.847 946 D CB 0.797 41.640 40.800 0.072 0.000 1.082 946 D HN 0.074 nan 8.370 nan 0.000 0.480 947 R N 1.871 122.385 120.500 0.024 0.000 2.105 947 R HA -0.152 4.113 4.340 -0.125 0.000 0.239 947 R C 2.092 178.402 176.300 0.017 0.000 1.135 947 R CA 1.604 57.708 56.100 0.008 0.000 0.967 947 R CB -0.261 30.031 30.300 -0.013 0.000 0.861 947 R HN 0.543 nan 8.270 nan 0.000 0.442 948 S N 1.354 117.077 115.700 0.037 0.000 2.348 948 S HA -0.128 4.267 4.470 -0.125 0.000 0.221 948 S C 2.052 176.680 174.600 0.047 0.000 1.033 948 S CA 0.914 59.149 58.200 0.058 0.000 1.010 948 S CB -0.518 62.744 63.200 0.102 0.000 0.891 948 S HN 0.112 nan 8.310 nan 0.000 0.442 949 L N 1.685 122.930 121.223 0.036 0.000 2.129 949 L HA -0.070 4.195 4.340 -0.125 0.000 0.212 949 L C 2.534 179.390 176.870 -0.025 0.000 1.087 949 L CA 1.414 56.250 54.840 -0.007 0.000 0.757 949 L CB -0.745 41.302 42.059 -0.019 0.000 0.896 949 L HN 0.404 nan 8.230 nan 0.000 0.434 950 I N -0.862 119.703 120.570 -0.008 0.000 2.142 950 I HA -0.320 3.775 4.170 -0.125 0.000 0.240 950 I C 2.743 178.873 176.117 0.022 0.000 1.078 950 I CA 1.201 62.500 61.300 -0.002 0.000 1.343 950 I CB -0.933 37.070 38.000 0.005 0.000 1.046 950 I HN 0.255 nan 8.210 nan 0.000 0.405 951 A N 0.989 123.833 122.820 0.039 0.000 1.884 951 A HA -0.291 3.954 4.320 -0.125 0.000 0.219 951 A C 2.202 179.834 177.584 0.079 0.000 1.197 951 A CA 2.322 54.407 52.037 0.080 0.000 0.637 951 A CB -0.826 18.230 19.000 0.094 0.000 0.827 951 A HN 0.451 nan 8.150 nan 0.000 0.450 952 E N -0.493 119.731 120.200 0.041 0.000 2.058 952 E HA -0.111 4.164 4.350 -0.125 0.000 0.194 952 E C 2.346 178.931 176.600 -0.024 0.000 0.997 952 E CA 1.445 57.858 56.400 0.023 0.000 0.801 952 E CB -0.353 29.310 29.700 -0.061 0.000 0.746 952 E HN 0.623 nan 8.360 nan 0.000 0.450 953 A N 0.371 123.144 122.820 -0.078 0.000 1.858 953 A HA -0.217 4.028 4.320 -0.125 0.000 0.216 953 A C 2.398 179.934 177.584 -0.079 0.000 1.190 953 A CA 2.131 54.096 52.037 -0.121 0.000 0.617 953 A CB -1.150 17.805 19.000 -0.076 0.000 0.827 953 A HN 0.260 nan 8.150 nan 0.000 0.443 954 T N -0.060 114.490 114.554 -0.008 0.000 2.624 954 T HA -0.254 4.021 4.350 -0.125 0.000 0.268 954 T C 1.638 176.338 174.700 0.000 0.000 1.041 954 T CA 2.039 64.148 62.100 0.015 0.000 1.159 954 T CB -0.624 68.284 68.868 0.067 0.000 0.863 954 T HN 0.760 nan 8.240 nan 0.000 0.434 955 D N 0.586 121.008 120.400 0.038 0.000 2.103 955 D HA -0.142 4.423 4.640 -0.125 0.000 0.190 955 D C 2.072 178.365 176.300 -0.012 0.000 0.997 955 D CA 1.131 55.174 54.000 0.072 0.000 0.833 955 D CB -0.331 40.572 40.800 0.171 0.000 0.961 955 D HN 0.186 nan 8.370 nan 0.000 0.447 956 L N 0.799 121.892 121.223 -0.217 0.000 1.970 956 L HA -0.114 4.151 4.340 -0.125 0.000 0.212 956 L C 2.194 178.916 176.870 -0.248 0.000 1.071 956 L CA 1.707 56.274 54.840 -0.455 0.000 0.751 956 L CB -1.019 40.444 42.059 -0.994 0.000 0.889 956 L HN 0.325 nan 8.230 nan 0.000 0.432 957 I N -0.117 120.320 120.570 -0.221 0.000 2.163 957 I HA -0.333 3.762 4.170 -0.125 0.000 0.243 957 I C 2.540 178.478 176.117 -0.299 0.000 1.085 957 I CA 1.611 62.761 61.300 -0.250 0.000 1.347 957 I CB -1.046 36.839 38.000 -0.192 0.000 1.044 957 I HN 0.446 nan 8.210 nan 0.000 0.408 958 S N 1.052 116.612 115.700 -0.234 0.000 2.374 958 S HA -0.296 4.099 4.470 -0.125 0.000 0.227 958 S C 1.884 176.428 174.600 -0.093 0.000 1.037 958 S CA 1.434 59.507 58.200 -0.212 0.000 1.024 958 S CB -0.782 62.463 63.200 0.075 0.000 0.861 958 S HN 0.541 nan 8.310 nan 0.000 0.456 959 Q N 0.645 120.422 119.800 -0.039 0.000 2.084 959 Q HA 0.039 4.304 4.340 -0.125 0.000 0.202 959 Q C 2.366 178.357 176.000 -0.015 0.000 0.978 959 Q CA 1.409 57.221 55.803 0.016 0.000 0.844 959 Q CB -0.385 28.376 28.738 0.038 0.000 0.898 959 Q HN 0.574 nan 8.270 nan 0.000 0.426 960 M N 0.574 120.109 119.600 -0.108 0.000 2.149 960 M HA -0.136 4.270 4.480 -0.125 0.000 0.261 960 M C 1.908 178.143 176.300 -0.109 0.000 1.064 960 M CA 1.239 56.451 55.300 -0.147 0.000 1.102 960 M CB -0.129 32.283 32.600 -0.313 0.000 1.369 960 M HN 0.307 nan 8.290 nan 0.000 0.408 961 I N -2.477 117.982 120.570 -0.185 0.000 3.856 961 I HA 0.259 4.354 4.170 -0.125 0.000 0.333 961 I C -0.386 175.903 176.117 0.287 0.000 1.525 961 I CA -0.510 60.684 61.300 -0.175 0.000 1.173 961 I CB -0.587 37.018 38.000 -0.659 0.000 1.175 961 I HN -0.076 nan 8.210 nan 0.000 0.424 962 D N 1.371 121.929 120.400 0.263 0.000 2.414 962 D HA -0.078 4.487 4.640 -0.125 0.000 0.242 962 D C 1.559 178.072 176.300 0.356 0.000 1.129 962 D CA 0.132 54.324 54.000 0.320 0.000 0.885 962 D CB 0.612 41.536 40.800 0.207 0.000 1.198 962 D HN 0.220 nan 8.370 nan 0.000 0.437 963 H N 2.721 121.945 119.070 0.257 0.000 2.489 963 H HA -0.142 4.339 4.556 -0.125 0.000 0.295 963 H C -0.229 175.126 175.328 0.045 0.000 1.082 963 H CA 0.948 57.074 56.048 0.129 0.000 1.295 963 H CB 0.452 30.272 29.762 0.096 0.000 1.380 963 H HN 0.422 nan 8.280 nan 0.000 0.548 964 D N -0.127 120.373 120.400 0.165 0.000 2.392 964 D HA 0.123 4.688 4.640 -0.125 0.000 0.228 964 D C -1.790 174.540 176.300 0.050 0.000 1.074 964 D CA -2.415 51.639 54.000 0.090 0.000 0.838 964 D CB 1.700 42.568 40.800 0.112 0.000 1.067 964 D HN 0.044 nan 8.370 nan 0.000 0.511 965 P HA -0.152 nan 4.420 nan 0.000 0.217 965 P C 1.425 178.742 177.300 0.028 0.000 1.151 965 P CA 1.068 64.168 63.100 -0.000 0.000 0.849 965 P CB 0.287 31.963 31.700 -0.040 0.000 0.787 966 L N -1.140 120.100 121.223 0.028 0.000 2.217 966 L HA -0.086 4.179 4.340 -0.125 0.000 0.211 966 L C 2.165 179.065 176.870 0.051 0.000 1.107 966 L CA 1.459 56.319 54.840 0.035 0.000 0.783 966 L CB -0.787 41.288 42.059 0.027 0.000 0.919 966 L HN -0.083 nan 8.230 nan 0.000 0.442 967 K N 0.152 120.590 120.400 0.062 0.000 2.305 967 K HA 0.065 4.310 4.320 -0.125 0.000 0.199 967 K C 0.414 177.061 176.600 0.079 0.000 1.047 967 K CA 0.162 56.493 56.287 0.072 0.000 0.976 967 K CB 0.070 32.621 32.500 0.084 0.000 0.765 967 K HN 0.288 nan 8.250 nan 0.000 0.474 968 R N 2.703 123.252 120.500 0.081 0.000 2.442 968 R HA 0.096 4.361 4.340 -0.125 0.000 0.291 968 R C -2.282 174.064 176.300 0.077 0.000 1.069 968 R CA -1.509 54.639 56.100 0.080 0.000 1.022 968 R CB -0.097 30.259 30.300 0.094 0.000 0.976 968 R HN 0.031 nan 8.270 nan 0.000 0.443 969 P HA -0.045 nan 4.420 nan 0.000 0.272 969 P C 0.055 177.413 177.300 0.096 0.000 1.230 969 P CA -0.246 62.909 63.100 0.091 0.000 0.788 969 P CB 0.591 32.351 31.700 0.100 0.000 0.949 970 T N -1.636 112.985 114.554 0.112 0.000 2.766 970 T HA 0.312 4.587 4.350 -0.125 0.000 0.295 970 T C 1.499 176.279 174.700 0.134 0.000 1.024 970 T CA 0.201 62.380 62.100 0.131 0.000 1.018 970 T CB 0.206 69.151 68.868 0.128 0.000 1.002 970 T HN 0.388 nan 8.240 nan 0.000 0.532 971 A N 1.302 124.217 122.820 0.158 0.000 1.877 971 A HA 0.005 4.250 4.320 -0.125 0.000 0.216 971 A C 2.389 180.029 177.584 0.094 0.000 1.186 971 A CA 1.885 53.978 52.037 0.095 0.000 0.620 971 A CB -0.999 18.015 19.000 0.024 0.000 0.822 971 A HN 0.832 nan 8.150 nan 0.000 0.443 972 M N -0.366 119.300 119.600 0.111 0.000 2.117 972 M HA -0.078 4.327 4.480 -0.125 0.000 0.262 972 M C 1.985 178.366 176.300 0.135 0.000 1.065 972 M CA 1.936 57.302 55.300 0.110 0.000 1.114 972 M CB -0.354 32.314 32.600 0.113 0.000 1.361 972 M HN 0.445 nan 8.290 nan 0.000 0.408 973 K N -0.814 119.674 120.400 0.147 0.000 2.152 973 K HA -0.135 4.110 4.320 -0.125 0.000 0.206 973 K C 1.582 178.303 176.600 0.202 0.000 1.048 973 K CA 1.391 57.778 56.287 0.167 0.000 0.933 973 K CB -0.119 32.475 32.500 0.156 0.000 0.721 973 K HN 0.214 nan 8.250 nan 0.000 0.447 974 V N 1.404 121.432 119.914 0.190 0.000 2.332 974 V HA -0.248 3.797 4.120 -0.125 0.000 0.248 974 V C 2.070 178.386 176.094 0.370 0.000 1.055 974 V CA 1.646 64.098 62.300 0.253 0.000 1.038 974 V CB -0.321 31.619 31.823 0.195 0.000 0.651 974 V HN 0.342 nan 8.190 nan 0.000 0.450 975 L N -0.288 121.067 121.223 0.219 0.000 2.478 975 L HA 0.005 4.270 4.340 -0.125 0.000 0.223 975 L C 2.191 179.228 176.870 0.277 0.000 1.140 975 L CA 0.806 55.717 54.840 0.119 0.000 0.842 975 L CB -0.359 41.692 42.059 -0.013 0.000 0.953 975 L HN 0.325 nan 8.230 nan 0.000 0.452 976 R N -1.921 118.759 120.500 0.299 0.000 2.359 976 R HA 0.108 4.373 4.340 -0.125 0.000 0.231 976 R C 0.572 177.074 176.300 0.337 0.000 0.913 976 R CA -0.240 56.070 56.100 0.349 0.000 1.075 976 R CB -0.232 30.219 30.300 0.251 0.000 1.087 976 R HN 0.245 nan 8.270 nan 0.000 0.515 977 H N 2.493 121.664 119.070 0.169 0.000 2.771 977 H HA 0.049 4.530 4.556 -0.126 0.000 0.364 977 H C -1.661 173.282 175.328 -0.642 0.000 1.133 977 H CA -1.342 54.596 56.048 -0.183 0.000 1.423 977 H CB 1.536 31.227 29.762 -0.119 0.000 1.425 977 H HN -0.202 nan 8.280 nan 0.000 0.606 978 P HA -0.129 nan 4.420 nan 0.000 0.230 978 P C 1.631 178.379 177.300 -0.921 0.000 1.158 978 P CA 0.307 62.163 63.100 -2.074 0.000 0.769 978 P CB 0.172 30.664 31.700 -2.013 0.000 0.807 979 L N -1.170 119.796 121.223 -0.428 0.000 2.043 979 L HA -0.144 4.121 4.340 -0.125 0.000 0.212 979 L C 1.582 178.197 176.870 -0.425 0.000 1.075 979 L CA 2.055 56.627 54.840 -0.446 0.000 0.752 979 L CB -1.236 40.421 42.059 -0.671 0.000 0.891 979 L HN -0.084 nan 8.230 nan 0.000 0.432 980 F N -2.425 117.505 119.950 -0.033 0.000 2.797 980 F HA 0.074 4.520 4.527 -0.134 0.000 0.302 980 F C 0.569 176.487 175.800 0.196 0.000 1.130 980 F CA -0.859 57.184 58.000 0.072 0.000 1.387 980 F CB -0.620 38.441 39.000 0.102 0.000 1.107 980 F HN -0.014 nan 8.300 nan 0.000 0.577 981 W N 3.148 124.482 121.300 0.056 0.000 2.150 981 W HA 0.287 4.915 4.660 -0.055 0.000 0.341 981 W C -1.952 174.553 176.519 -0.024 0.000 1.276 981 W CA -2.809 54.534 57.345 -0.003 0.000 1.238 981 W CB -0.658 28.758 29.460 -0.074 0.000 1.128 981 W HN -0.183 nan 8.180 nan 0.000 0.581 982 P HA 0.196 nan 4.420 nan 0.000 0.281 982 P C 0.216 177.513 177.300 -0.005 0.000 1.249 982 P CA -0.227 62.913 63.100 0.067 0.000 0.810 982 P CB 1.429 33.145 31.700 0.027 0.000 1.008 983 K N 0.685 121.025 120.400 -0.099 0.000 2.097 983 K HA -0.134 4.111 4.320 -0.125 0.000 0.206 983 K C 2.206 178.644 176.600 -0.271 0.000 1.049 983 K CA 1.978 58.043 56.287 -0.369 0.000 0.933 983 K CB -0.531 31.779 32.500 -0.316 0.000 0.717 983 K HN 0.564 nan 8.250 nan 0.000 0.442 984 S N 1.799 117.441 115.700 -0.097 0.000 2.372 984 S HA -0.302 4.093 4.470 -0.125 0.000 0.227 984 S C 2.089 176.674 174.600 -0.026 0.000 1.044 984 S CA 1.891 60.066 58.200 -0.042 0.000 1.050 984 S CB -0.225 62.962 63.200 -0.022 0.000 0.901 984 S HN 0.336 nan 8.310 nan 0.000 0.447 985 K N 0.979 121.365 120.400 -0.023 0.000 2.062 985 K HA -0.035 4.210 4.320 -0.125 0.000 0.205 985 K C 2.297 178.990 176.600 0.155 0.000 1.051 985 K CA 1.168 57.468 56.287 0.021 0.000 0.941 985 K CB -0.186 32.225 32.500 -0.148 0.000 0.719 985 K HN 0.450 nan 8.250 nan 0.000 0.440 986 K N 0.693 121.175 120.400 0.136 0.000 2.057 986 K HA -0.168 4.077 4.320 -0.125 0.000 0.207 986 K C 2.141 178.910 176.600 0.281 0.000 1.049 986 K CA 1.224 57.683 56.287 0.288 0.000 0.931 986 K CB -0.301 32.223 32.500 0.040 0.000 0.714 986 K HN 0.102 nan 8.250 nan 0.000 0.440 987 L N 2.187 123.471 121.223 0.102 0.000 1.989 987 L HA -0.215 4.050 4.340 -0.125 0.000 0.211 987 L C 2.251 179.151 176.870 0.051 0.000 1.071 987 L CA 1.969 56.936 54.840 0.211 0.000 0.749 987 L CB -0.737 41.422 42.059 0.168 0.000 0.890 987 L HN 0.128 nan 8.230 nan 0.000 0.431 988 E N -0.777 119.446 120.200 0.038 0.000 2.049 988 E HA -0.326 3.949 4.350 -0.125 0.000 0.198 988 E C 2.082 178.640 176.600 -0.071 0.000 1.007 988 E CA 1.906 58.307 56.400 0.003 0.000 0.809 988 E CB -0.674 29.133 29.700 0.177 0.000 0.749 988 E HN 0.472 nan 8.360 nan 0.000 0.450 989 F N 0.833 120.641 119.950 -0.236 0.000 2.045 989 F HA -0.284 4.169 4.527 -0.124 0.000 0.297 989 F C 1.887 177.518 175.800 -0.281 0.000 1.114 989 F CA 2.014 59.675 58.000 -0.564 0.000 1.207 989 F CB -0.643 38.272 39.000 -0.141 0.000 0.964 989 F HN 0.080 nan 8.300 nan 0.000 0.486 990 L N -0.417 120.737 121.223 -0.115 0.000 2.012 990 L HA -0.277 3.988 4.340 -0.125 0.000 0.210 990 L C 2.627 179.332 176.870 -0.275 0.000 1.073 990 L CA 1.372 56.090 54.840 -0.203 0.000 0.748 990 L CB -0.965 41.089 42.059 -0.009 0.000 0.891 990 L HN 0.250 nan 8.230 nan 0.000 0.431 991 L N -0.326 120.748 121.223 -0.248 0.000 2.013 991 L HA -0.250 4.015 4.340 -0.125 0.000 0.212 991 L C 2.866 179.593 176.870 -0.239 0.000 1.073 991 L CA 1.487 56.170 54.840 -0.261 0.000 0.753 991 L CB -0.733 41.105 42.059 -0.368 0.000 0.890 991 L HN 0.312 nan 8.230 nan 0.000 0.432 992 K N -0.050 120.185 120.400 -0.275 0.000 2.032 992 K HA -0.139 4.106 4.320 -0.125 0.000 0.209 992 K C 2.099 178.522 176.600 -0.295 0.000 1.048 992 K CA 1.205 57.340 56.287 -0.253 0.000 0.927 992 K CB -0.637 31.687 32.500 -0.294 0.000 0.712 992 K HN 0.173 nan 8.250 nan 0.000 0.441 993 V N 1.599 121.251 119.914 -0.437 0.000 2.287 993 V HA -0.264 3.781 4.120 -0.125 0.000 0.248 993 V C 2.717 178.618 176.094 -0.321 0.000 1.053 993 V CA 2.203 64.265 62.300 -0.396 0.000 1.027 993 V CB -0.595 30.936 31.823 -0.486 0.000 0.646 993 V HN 0.433 nan 8.190 nan 0.000 0.447 994 S N -0.166 115.357 115.700 -0.295 0.000 2.368 994 S HA -0.242 4.153 4.470 -0.125 0.000 0.225 994 S C 1.712 176.179 174.600 -0.222 0.000 1.030 994 S CA 1.962 60.004 58.200 -0.264 0.000 0.999 994 S CB -0.461 62.613 63.200 -0.210 0.000 0.844 994 S HN 0.656 nan 8.310 nan 0.000 0.459 995 D N 0.785 121.075 120.400 -0.184 0.000 2.178 995 D HA -0.034 4.531 4.640 -0.125 0.000 0.202 995 D C 2.117 178.332 176.300 -0.141 0.000 0.974 995 D CA 0.779 54.692 54.000 -0.144 0.000 0.841 995 D CB -0.402 40.331 40.800 -0.111 0.000 0.953 995 D HN 0.318 nan 8.370 nan 0.000 0.478 996 R N 0.821 121.227 120.500 -0.157 0.000 2.081 996 R HA -0.001 4.264 4.340 -0.125 0.000 0.235 996 R C 1.823 178.030 176.300 -0.156 0.000 1.131 996 R CA 0.981 57.000 56.100 -0.135 0.000 0.960 996 R CB -0.686 29.534 30.300 -0.133 0.000 0.856 996 R HN 0.192 nan 8.270 nan 0.000 0.436 997 L N 0.781 121.866 121.223 -0.231 0.000 2.599 997 L HA 0.067 4.332 4.340 -0.125 0.000 0.230 997 L C 1.463 178.213 176.870 -0.200 0.000 1.141 997 L CA 0.154 54.839 54.840 -0.259 0.000 0.877 997 L CB -0.241 41.554 42.059 -0.439 0.000 1.009 997 L HN 0.134 nan 8.230 nan 0.000 0.447 998 E N 0.479 120.581 120.200 -0.163 0.000 2.158 998 E HA -0.074 4.201 4.350 -0.125 0.000 0.191 998 E C 2.059 178.598 176.600 -0.102 0.000 0.982 998 E CA 0.917 57.237 56.400 -0.133 0.000 0.823 998 E CB 0.140 29.769 29.700 -0.118 0.000 0.766 998 E HN 0.386 nan 8.360 nan 0.000 0.468 999 I N 1.270 121.787 120.570 -0.089 0.000 2.676 999 I HA -0.104 3.991 4.170 -0.125 0.000 0.259 999 I C 0.740 176.822 176.117 -0.058 0.000 1.194 999 I CA 0.285 61.547 61.300 -0.064 0.000 1.473 999 I CB -0.404 37.566 38.000 -0.051 0.000 1.096 999 I HN -0.177 nan 8.210 nan 0.000 0.443 1000 E N 1.825 121.982 120.200 -0.071 0.000 2.442 1000 E HA -0.071 4.204 4.350 -0.125 0.000 0.262 1000 E C 0.304 176.871 176.600 -0.055 0.000 1.004 1000 E CA 0.076 56.441 56.400 -0.060 0.000 0.928 1000 E CB -0.013 29.642 29.700 -0.076 0.000 0.937 1000 E HN 0.117 nan 8.360 nan 0.000 0.446 1001 N N 1.747 120.424 118.700 -0.038 0.000 2.411 1001 N HA 0.040 4.705 4.740 -0.125 0.000 0.259 1001 N C 0.740 176.227 175.510 -0.037 0.000 1.103 1001 N CA 0.218 53.248 53.050 -0.033 0.000 0.954 1001 N CB 0.660 39.135 38.487 -0.020 0.000 1.085 1001 N HN 0.463 nan 8.380 nan 0.000 0.485 1002 R N 2.680 123.151 120.500 -0.048 0.000 2.173 1002 R HA -0.006 4.259 4.340 -0.125 0.000 0.208 1002 R C 1.888 178.170 176.300 -0.030 0.000 1.035 1002 R CA 1.664 57.730 56.100 -0.056 0.000 1.004 1002 R CB -1.770 28.474 30.300 -0.093 0.000 0.917 1002 R HN 0.763 nan 8.270 nan 0.000 0.462 1003 D N 1.781 122.170 120.400 -0.019 0.000 2.269 1003 D HA -0.117 4.448 4.640 -0.125 0.000 0.191 1003 D C -0.743 175.559 176.300 0.003 0.000 1.007 1003 D CA 1.531 55.528 54.000 -0.004 0.000 0.855 1003 D CB -1.516 39.282 40.800 -0.003 0.000 0.979 1003 D HN 0.558 nan 8.370 nan 0.000 0.452 1004 P HA 0.414 nan 4.420 nan 0.000 0.304 1004 P C -3.013 174.286 177.300 -0.001 0.000 1.366 1004 P CA -1.657 61.445 63.100 0.005 0.000 0.859 1004 P CB 1.391 33.095 31.700 0.007 0.000 0.961 1005 P HA -0.068 nan 4.420 nan 0.000 0.260 1005 P C 0.765 178.067 177.300 0.003 0.000 1.172 1005 P CA 0.536 63.633 63.100 -0.005 0.000 0.760 1005 P CB 0.181 31.884 31.700 0.005 0.000 0.773 1006 S N 3.050 118.749 115.700 -0.002 0.000 2.572 1006 S HA 0.149 4.544 4.470 -0.125 0.000 0.267 1006 S C 1.704 176.316 174.600 0.021 0.000 1.361 1006 S CA 0.137 58.341 58.200 0.006 0.000 1.009 1006 S CB 0.297 63.498 63.200 0.001 0.000 0.888 1006 S HN 0.480 nan 8.310 nan 0.000 0.553 1007 A N 2.053 124.887 122.820 0.023 0.000 1.884 1007 A HA -0.113 4.132 4.320 -0.125 0.000 0.219 1007 A C 2.161 179.777 177.584 0.052 0.000 1.197 1007 A CA 2.009 54.065 52.037 0.030 0.000 0.637 1007 A CB -1.296 17.719 19.000 0.024 0.000 0.827 1007 A HN 1.045 nan 8.150 nan 0.000 0.450 1008 L N -0.183 121.081 121.223 0.067 0.000 1.971 1008 L HA -0.193 4.072 4.340 -0.125 0.000 0.215 1008 L C 2.409 179.404 176.870 0.209 0.000 1.072 1008 L CA 2.203 57.120 54.840 0.130 0.000 0.758 1008 L CB -0.816 41.313 42.059 0.116 0.000 0.889 1008 L HN 0.437 nan 8.230 nan 0.000 0.433 1009 L N -1.429 119.872 121.223 0.131 0.000 2.079 1009 L HA -0.276 3.989 4.340 -0.125 0.000 0.210 1009 L C 2.606 179.567 176.870 0.152 0.000 1.081 1009 L CA 1.676 56.589 54.840 0.122 0.000 0.752 1009 L CB -0.626 41.435 42.059 0.004 0.000 0.896 1009 L HN 0.344 nan 8.230 nan 0.000 0.433 1010 M N -0.742 118.916 119.600 0.097 0.000 2.149 1010 M HA -0.207 4.198 4.480 -0.125 0.000 0.261 1010 M C 2.280 178.627 176.300 0.078 0.000 1.064 1010 M CA 1.540 56.885 55.300 0.075 0.000 1.102 1010 M CB -0.462 32.166 32.600 0.047 0.000 1.369 1010 M HN 0.141 nan 8.290 nan 0.000 0.408 1011 K N 0.156 120.602 120.400 0.076 0.000 2.057 1011 K HA -0.059 4.186 4.320 -0.125 0.000 0.206 1011 K C 1.779 178.352 176.600 -0.045 0.000 1.050 1011 K CA 1.512 57.793 56.287 -0.009 0.000 0.935 1011 K CB -0.641 31.817 32.500 -0.071 0.000 0.715 1011 K HN 0.277 nan 8.250 nan 0.000 0.439 1012 F N 2.091 122.037 119.950 -0.006 0.000 2.102 1012 F HA -0.192 4.258 4.527 -0.128 0.000 0.298 1012 F C 2.377 178.189 175.800 0.020 0.000 1.105 1012 F CA 1.396 59.396 58.000 -0.001 0.000 1.239 1012 F CB -0.373 38.614 39.000 -0.022 0.000 0.991 1012 F HN 0.144 nan 8.300 nan 0.000 0.474 1013 D N 0.303 120.836 120.400 0.221 0.000 2.127 1013 D HA -0.269 4.296 4.640 -0.125 0.000 0.190 1013 D C 2.343 178.715 176.300 0.120 0.000 1.000 1013 D CA 1.730 55.818 54.000 0.147 0.000 0.839 1013 D CB -0.318 40.547 40.800 0.109 0.000 0.955 1013 D HN 0.238 nan 8.370 nan 0.000 0.446 1014 A N 0.663 123.532 122.820 0.082 0.000 1.958 1014 A HA -0.180 4.065 4.320 -0.125 0.000 0.221 1014 A C 2.386 180.013 177.584 0.072 0.000 1.178 1014 A CA 2.578 54.652 52.037 0.061 0.000 0.642 1014 A CB -1.230 17.784 19.000 0.024 0.000 0.816 1014 A HN 0.406 nan 8.150 nan 0.000 0.453 1015 G N -0.664 108.173 108.800 0.062 0.000 2.450 1015 G HA2 -0.185 3.700 3.960 -0.125 0.000 0.220 1015 G HA3 -0.185 3.700 3.960 -0.125 0.000 0.220 1015 G C 1.738 176.754 174.900 0.193 0.000 1.130 1015 G CA 1.344 46.504 45.100 0.101 0.000 0.760 1015 G HN 0.528 nan 8.290 nan 0.000 0.557 1016 S N 1.317 117.123 115.700 0.177 0.000 2.393 1016 S HA -0.231 4.164 4.470 -0.125 0.000 0.234 1016 S C 1.956 176.680 174.600 0.206 0.000 1.064 1016 S CA 1.704 60.021 58.200 0.195 0.000 1.088 1016 S CB -0.434 62.878 63.200 0.187 0.000 0.939 1016 S HN 0.444 nan 8.310 nan 0.000 0.448 1017 D N 0.442 120.953 120.400 0.185 0.000 2.149 1017 D HA -0.120 4.445 4.640 -0.125 0.000 0.194 1017 D C 1.534 177.955 176.300 0.203 0.000 1.001 1017 D CA 1.019 55.123 54.000 0.173 0.000 0.849 1017 D CB -0.447 40.443 40.800 0.151 0.000 0.939 1017 D HN 0.461 nan 8.370 nan 0.000 0.449 1018 F N 0.882 120.883 119.950 0.086 0.000 2.163 1018 F HA -0.135 4.316 4.527 -0.127 0.000 0.297 1018 F C 2.134 178.001 175.800 0.111 0.000 1.094 1018 F CA 0.913 58.962 58.000 0.083 0.000 1.290 1018 F CB -0.065 38.974 39.000 0.066 0.000 1.017 1018 F HN -0.202 nan 8.300 nan 0.000 0.483 1019 V N 0.948 120.976 119.914 0.190 0.000 2.488 1019 V HA -0.093 3.952 4.120 -0.125 0.000 0.246 1019 V C 1.002 177.223 176.094 0.211 0.000 1.046 1019 V CA 1.148 63.531 62.300 0.139 0.000 1.053 1019 V CB -0.339 31.610 31.823 0.209 0.000 0.679 1019 V HN 0.184 nan 8.190 nan 0.000 0.458 1020 I N 1.173 121.879 120.570 0.227 0.000 2.697 1020 I HA 0.236 4.331 4.170 -0.125 0.000 0.279 1020 I C -1.862 174.357 176.117 0.170 0.000 1.171 1020 I CA -1.519 59.949 61.300 0.279 0.000 1.135 1020 I CB 1.272 39.491 38.000 0.364 0.000 1.445 1020 I HN 0.145 nan 8.210 nan 0.000 0.541 1021 P HA -0.160 nan 4.420 nan 0.000 0.220 1021 P C 1.764 179.101 177.300 0.060 0.000 1.148 1021 P CA 1.216 64.351 63.100 0.058 0.000 0.803 1021 P CB 0.186 31.890 31.700 0.006 0.000 0.782 1022 S N -0.663 115.075 115.700 0.064 0.000 2.399 1022 S HA 0.011 4.406 4.470 -0.125 0.000 0.231 1022 S C 1.926 176.570 174.600 0.072 0.000 1.022 1022 S CA 1.423 59.654 58.200 0.052 0.000 0.983 1022 S CB -1.742 61.482 63.200 0.040 0.000 0.803 1022 S HN 0.328 nan 8.310 nan 0.000 0.480 1023 G N 0.161 109.031 108.800 0.117 0.000 2.184 1023 G HA2 -0.217 3.668 3.960 -0.125 0.000 0.264 1023 G HA3 -0.217 3.668 3.960 -0.125 0.000 0.264 1023 G C -0.265 174.696 174.900 0.103 0.000 0.975 1023 G CA 0.343 45.513 45.100 0.117 0.000 0.642 1023 G HN 0.707 nan 8.290 nan 0.000 0.536 1024 D N -0.593 119.868 120.400 0.101 0.000 2.602 1024 D HA 0.431 4.996 4.640 -0.125 0.000 0.245 1024 D C 1.319 177.697 176.300 0.131 0.000 1.325 1024 D CA -0.427 53.596 54.000 0.038 0.000 0.952 1024 D CB 0.057 40.827 40.800 -0.049 0.000 1.317 1024 D HN 0.256 nan 8.370 nan 0.000 0.577 1025 W N 2.333 123.772 121.300 0.231 0.000 2.678 1025 W HA -0.031 4.556 4.660 -0.121 0.000 0.256 1025 W C 0.546 177.297 176.519 0.387 0.000 1.280 1025 W CA 0.426 58.018 57.345 0.411 0.000 1.345 1025 W CB -1.165 28.537 29.460 0.405 0.000 1.118 1025 W HN 0.199 nan 8.180 nan 0.000 0.629 1026 T N 2.770 117.214 114.554 -0.182 0.000 2.759 1026 T HA -0.231 4.044 4.350 -0.125 0.000 0.269 1026 T C 2.567 177.321 174.700 0.091 0.000 1.042 1026 T CA 2.738 64.748 62.100 -0.150 0.000 1.140 1026 T CB -1.110 67.546 68.868 -0.354 0.000 0.864 1026 T HN 0.200 nan 8.240 nan 0.000 0.455 1027 V N 1.913 121.849 119.914 0.036 0.000 2.428 1027 V HA -0.227 3.818 4.120 -0.125 0.000 0.255 1027 V C 2.160 178.236 176.094 -0.030 0.000 1.080 1027 V CA 2.049 64.348 62.300 -0.001 0.000 1.083 1027 V CB -0.667 31.145 31.823 -0.019 0.000 0.665 1027 V HN 0.326 nan 8.190 nan 0.000 0.461 1028 K N -0.822 119.570 120.400 -0.013 0.000 2.469 1028 K HA 0.342 4.587 4.320 -0.125 0.000 0.201 1028 K C -0.849 175.412 176.600 -0.564 0.000 1.028 1028 K CA -0.041 56.061 56.287 -0.309 0.000 1.170 1028 K CB 0.091 32.269 32.500 -0.537 0.000 0.874 1028 K HN 0.628 nan 8.250 nan 0.000 0.507 1029 F N 0.756 120.573 119.950 -0.222 0.000 2.551 1029 F HA 0.200 4.651 4.527 -0.127 0.000 0.316 1029 F C 0.747 176.465 175.800 -0.136 0.000 1.089 1029 F CA -1.045 56.756 58.000 -0.332 0.000 0.915 1029 F CB 0.821 39.420 39.000 -0.669 0.000 1.186 1029 F HN -0.003 nan 8.300 nan 0.000 0.456 1030 D N 1.124 121.596 120.400 0.120 0.000 2.571 1030 D HA 0.330 4.895 4.640 -0.125 0.000 0.231 1030 D C 1.110 177.525 176.300 0.192 0.000 1.133 1030 D CA 0.498 54.589 54.000 0.151 0.000 0.862 1030 D CB 0.369 41.282 40.800 0.190 0.000 1.179 1030 D HN 0.869 nan 8.370 nan 0.000 0.474 1031 K N 0.356 120.825 120.400 0.114 0.000 2.152 1031 K HA -0.156 4.089 4.320 -0.125 0.000 0.206 1031 K C 2.483 179.152 176.600 0.115 0.000 1.048 1031 K CA 2.529 58.873 56.287 0.094 0.000 0.933 1031 K CB -1.445 31.084 32.500 0.049 0.000 0.721 1031 K HN 0.830 nan 8.250 nan 0.000 0.447 1032 T N -1.137 113.492 114.554 0.124 0.000 2.708 1032 T HA -0.146 4.129 4.350 -0.125 0.000 0.266 1032 T C 1.854 176.645 174.700 0.151 0.000 1.037 1032 T CA 1.285 63.448 62.100 0.106 0.000 1.146 1032 T CB -0.634 68.286 68.868 0.087 0.000 0.865 1032 T HN 0.490 nan 8.240 nan 0.000 0.435 1033 F N 1.101 121.096 119.950 0.075 0.000 2.154 1033 F HA -0.165 4.286 4.527 -0.127 0.000 0.301 1033 F C 2.184 178.000 175.800 0.027 0.000 1.087 1033 F CA 1.150 59.209 58.000 0.098 0.000 1.274 1033 F CB -0.184 38.963 39.000 0.244 0.000 1.009 1033 F HN 0.003 nan 8.300 nan 0.000 0.485 1034 M N 0.951 120.781 119.600 0.384 0.000 2.134 1034 M HA -0.042 4.363 4.480 -0.125 0.000 0.262 1034 M C 2.372 178.685 176.300 0.022 0.000 1.076 1034 M CA 1.844 57.260 55.300 0.194 0.000 1.143 1034 M CB -1.954 30.709 32.600 0.105 0.000 1.346 1034 M HN 0.331 nan 8.290 nan 0.000 0.421 1035 D N 0.770 121.184 120.400 0.023 0.000 2.263 1035 D HA -0.162 4.403 4.640 -0.125 0.000 0.208 1035 D C 1.424 177.698 176.300 -0.045 0.000 0.971 1035 D CA 1.431 55.421 54.000 -0.017 0.000 0.867 1035 D CB -1.009 39.790 40.800 -0.002 0.000 0.929 1035 D HN 0.586 nan 8.370 nan 0.000 0.492 1036 N N 0.265 118.930 118.700 -0.058 0.000 2.173 1036 N HA -0.005 4.660 4.740 -0.125 0.000 0.184 1036 N C 2.228 177.649 175.510 -0.148 0.000 1.025 1036 N CA 2.402 55.393 53.050 -0.098 0.000 0.852 1036 N CB -0.625 37.793 38.487 -0.115 0.000 0.998 1036 N HN 0.580 nan 8.380 nan 0.000 0.427 1037 L N 0.593 121.698 121.223 -0.197 0.000 2.044 1037 L HA 0.154 4.419 4.340 -0.125 0.000 0.205 1037 L C 2.916 179.565 176.870 -0.369 0.000 1.075 1037 L CA 2.705 57.373 54.840 -0.287 0.000 0.747 1037 L CB -2.220 39.651 42.059 -0.312 0.000 0.903 1037 L HN 0.615 nan 8.230 nan 0.000 0.435 1038 E N 0.265 120.272 120.200 -0.322 0.000 2.338 1038 E HA -0.079 4.196 4.350 -0.125 0.000 0.197 1038 E C 2.446 178.971 176.600 -0.125 0.000 1.007 1038 E CA 2.303 58.523 56.400 -0.299 0.000 0.849 1038 E CB -1.252 28.344 29.700 -0.173 0.000 0.774 1038 E HN 0.925 nan 8.360 nan 0.000 0.506 1039 R N -1.016 119.423 120.500 -0.102 0.000 2.115 1039 R HA -0.152 4.113 4.340 -0.125 0.000 0.239 1039 R C 2.703 178.994 176.300 -0.015 0.000 1.133 1039 R CA 3.429 59.499 56.100 -0.050 0.000 0.935 1039 R CB -2.162 28.105 30.300 -0.055 0.000 0.853 1039 R HN 1.107 nan 8.270 nan 0.000 0.433 1040 Y N 1.019 121.313 120.300 -0.011 0.000 2.060 1040 Y HA 0.132 4.607 4.550 -0.125 0.000 0.276 1040 Y C 2.049 178.008 175.900 0.098 0.000 1.127 1040 Y CA 1.564 59.685 58.100 0.035 0.000 1.104 1040 Y CB -0.315 38.162 38.460 0.029 0.000 0.983 1040 Y HN 0.542 nan 8.280 nan 0.000 0.483 1041 R N -0.319 120.312 120.500 0.217 0.000 2.873 1041 R HA 0.611 4.876 4.340 -0.125 0.000 0.264 1041 R C -0.234 176.293 176.300 0.379 0.000 1.026 1041 R CA -0.353 55.911 56.100 0.272 0.000 1.002 1041 R CB 1.127 31.573 30.300 0.244 0.000 1.174 1041 R HN 0.460 nan 8.270 nan 0.000 0.488 1042 K N 1.400 121.966 120.400 0.277 0.000 2.276 1042 K HA 0.269 4.514 4.320 -0.125 0.000 0.283 1042 K C -1.166 175.688 176.600 0.424 0.000 1.044 1042 K CA -0.042 56.417 56.287 0.288 0.000 0.944 1042 K CB 0.228 32.824 32.500 0.161 0.000 1.012 1042 K HN 0.604 nan 8.250 nan 0.000 0.472 1043 Y N 1.480 121.873 120.300 0.155 0.000 2.331 1043 Y HA 0.235 4.710 4.550 -0.126 0.000 0.334 1043 Y C 0.480 176.523 175.900 0.237 0.000 0.960 1043 Y CA -0.881 57.365 58.100 0.243 0.000 1.130 1043 Y CB 1.657 40.252 38.460 0.224 0.000 1.164 1043 Y HN 0.709 nan 8.280 nan 0.000 0.458 1044 H N 2.567 121.747 119.070 0.183 0.000 2.934 1044 H HA 0.020 4.502 4.556 -0.124 0.000 0.273 1044 H C 0.992 176.417 175.328 0.162 0.000 1.121 1044 H CA 0.119 56.244 56.048 0.129 0.000 1.451 1044 H CB 1.186 31.006 29.762 0.095 0.000 1.469 1044 H HN 0.850 nan 8.280 nan 0.000 0.476 1045 S N 2.269 118.002 115.700 0.055 0.000 2.400 1045 S HA -0.219 4.176 4.470 -0.125 0.000 0.232 1045 S C 2.065 176.588 174.600 -0.129 0.000 1.025 1045 S CA 1.398 59.443 58.200 -0.259 0.000 0.993 1045 S CB -0.147 62.895 63.200 -0.263 0.000 0.808 1045 S HN 0.639 nan 8.310 nan 0.000 0.478 1046 S N 0.218 115.982 115.700 0.107 0.000 2.503 1046 S HA 0.307 4.702 4.470 -0.125 0.000 0.217 1046 S C 0.428 175.207 174.600 0.299 0.000 0.999 1046 S CA -0.474 57.834 58.200 0.179 0.000 0.914 1046 S CB -0.177 63.095 63.200 0.120 0.000 0.782 1046 S HN 0.439 nan 8.310 nan 0.000 0.520 1047 K N 0.480 121.093 120.400 0.355 0.000 2.118 1047 K HA 0.438 4.683 4.320 -0.125 0.000 0.267 1047 K C 0.483 177.245 176.600 0.270 0.000 0.991 1047 K CA -0.512 55.941 56.287 0.277 0.000 0.916 1047 K CB 1.226 33.844 32.500 0.198 0.000 1.041 1047 K HN -0.002 nan 8.250 nan 0.000 0.455 1048 L N 3.669 124.983 121.223 0.152 0.000 2.095 1048 L HA -0.060 4.205 4.340 -0.125 0.000 0.204 1048 L C 2.025 178.852 176.870 -0.071 0.000 1.080 1048 L CA 1.490 56.355 54.840 0.042 0.000 0.759 1048 L CB -0.307 41.824 42.059 0.121 0.000 0.914 1048 L HN 0.847 nan 8.230 nan 0.000 0.439 1049 M N -2.336 117.226 119.600 -0.063 0.000 2.202 1049 M HA -0.185 4.221 4.480 -0.125 0.000 0.262 1049 M C 1.439 177.626 176.300 -0.189 0.000 1.063 1049 M CA 2.133 57.319 55.300 -0.190 0.000 1.097 1049 M CB -0.697 31.768 32.600 -0.225 0.000 1.382 1049 M HN 0.140 nan 8.290 nan 0.000 0.413 1050 D N 0.915 121.257 120.400 -0.096 0.000 2.137 1050 D HA -0.075 4.490 4.640 -0.125 0.000 0.202 1050 D C 2.141 178.333 176.300 -0.181 0.000 0.970 1050 D CA 1.157 55.125 54.000 -0.054 0.000 0.837 1050 D CB -0.214 40.696 40.800 0.182 0.000 0.981 1050 D HN 0.392 nan 8.370 nan 0.000 0.475 1051 L N 1.278 122.151 121.223 -0.583 0.000 2.013 1051 L HA -0.186 4.079 4.340 -0.125 0.000 0.212 1051 L C 2.168 178.656 176.870 -0.637 0.000 1.073 1051 L CA 1.487 55.486 54.840 -1.402 0.000 0.753 1051 L CB -1.041 40.118 42.059 -1.501 0.000 0.890 1051 L HN -0.033 nan 8.230 nan 0.000 0.432 1052 L N -0.295 120.691 121.223 -0.394 0.000 2.012 1052 L HA -0.205 4.060 4.340 -0.125 0.000 0.210 1052 L C 2.877 179.637 176.870 -0.183 0.000 1.073 1052 L CA 2.190 56.874 54.840 -0.260 0.000 0.748 1052 L CB -0.560 41.355 42.059 -0.239 0.000 0.891 1052 L HN 0.396 nan 8.230 nan 0.000 0.431 1053 R N -0.746 119.655 120.500 -0.165 0.000 2.092 1053 R HA -0.116 4.149 4.340 -0.125 0.000 0.231 1053 R C 2.174 178.512 176.300 0.063 0.000 1.119 1053 R CA 1.281 57.330 56.100 -0.084 0.000 0.970 1053 R CB -0.371 29.840 30.300 -0.148 0.000 0.864 1053 R HN 0.388 nan 8.270 nan 0.000 0.440 1054 A N 1.451 124.341 122.820 0.116 0.000 1.873 1054 A HA -0.219 4.026 4.320 -0.125 0.000 0.218 1054 A C 2.185 179.932 177.584 0.273 0.000 1.193 1054 A CA 1.720 53.918 52.037 0.268 0.000 0.629 1054 A CB -0.954 18.154 19.000 0.181 0.000 0.826 1054 A HN 0.496 nan 8.150 nan 0.000 0.447 1055 L N -0.667 120.660 121.223 0.173 0.000 2.013 1055 L HA -0.245 4.020 4.340 -0.125 0.000 0.212 1055 L C 2.711 179.691 176.870 0.182 0.000 1.073 1055 L CA 2.376 57.252 54.840 0.061 0.000 0.753 1055 L CB -0.345 41.467 42.059 -0.413 0.000 0.890 1055 L HN 0.500 nan 8.230 nan 0.000 0.432 1056 R N 0.199 120.759 120.500 0.099 0.000 2.075 1056 R HA -0.192 4.073 4.340 -0.125 0.000 0.232 1056 R C 1.867 178.363 176.300 0.327 0.000 1.126 1056 R CA 2.266 58.454 56.100 0.146 0.000 0.963 1056 R CB -0.709 29.609 30.300 0.029 0.000 0.858 1056 R HN 0.581 nan 8.270 nan 0.000 0.435 1057 N N 0.143 119.011 118.700 0.280 0.000 2.084 1057 N HA -0.147 4.518 4.740 -0.125 0.000 0.190 1057 N C 1.689 177.449 175.510 0.417 0.000 1.030 1057 N CA 1.402 54.647 53.050 0.324 0.000 0.849 1057 N CB 0.038 38.654 38.487 0.215 0.000 1.012 1057 N HN 0.100 nan 8.380 nan 0.000 0.423 1058 K N 0.732 121.367 120.400 0.392 0.000 2.044 1058 K HA -0.223 4.022 4.320 -0.125 0.000 0.210 1058 K C 1.903 178.880 176.600 0.628 0.000 1.049 1058 K CA 1.299 57.853 56.287 0.444 0.000 0.927 1058 K CB -1.008 31.797 32.500 0.509 0.000 0.713 1058 K HN 0.426 nan 8.250 nan 0.000 0.443 1059 Y N 1.005 121.621 120.300 0.527 0.000 2.165 1059 Y HA -0.298 4.175 4.550 -0.127 0.000 0.286 1059 Y C 2.396 178.391 175.900 0.159 0.000 1.155 1059 Y CA 1.952 60.200 58.100 0.247 0.000 1.164 1059 Y CB -0.256 38.146 38.460 -0.097 0.000 0.978 1059 Y HN 0.244 nan 8.280 nan 0.000 0.513 1060 H N -1.795 117.526 119.070 0.418 0.000 2.357 1060 H HA -0.064 4.418 4.556 -0.124 0.000 0.301 1060 H C 0.831 176.157 175.328 -0.003 0.000 1.082 1060 H CA 2.089 58.255 56.048 0.198 0.000 1.342 1060 H CB -0.083 29.779 29.762 0.166 0.000 1.389 1060 H HN 0.405 nan 8.280 nan 0.000 0.511 1061 H N -1.224 118.001 119.070 0.258 0.000 2.568 1061 H HA 0.090 4.571 4.556 -0.125 0.000 0.302 1061 H C 0.805 176.218 175.328 0.142 0.000 1.065 1061 H CA -0.278 55.866 56.048 0.159 0.000 1.140 1061 H CB -0.297 29.536 29.762 0.118 0.000 1.474 1061 H HN 0.284 nan 8.280 nan 0.000 0.545 1062 F N 0.507 120.509 119.950 0.087 0.000 2.269 1062 F HA -0.189 4.267 4.527 -0.118 0.000 0.301 1062 F C 2.058 177.869 175.800 0.019 0.000 1.082 1062 F CA 0.881 58.916 58.000 0.059 0.000 1.360 1062 F CB 0.103 39.091 39.000 -0.020 0.000 1.041 1062 F HN 0.222 nan 8.300 nan 0.000 0.512 1063 M N 0.173 119.866 119.600 0.154 0.000 2.374 1063 M HA -0.165 4.240 4.480 -0.125 0.000 0.264 1063 M C 0.954 177.257 176.300 0.004 0.000 1.067 1063 M CA 1.518 56.860 55.300 0.070 0.000 1.103 1063 M CB -0.338 32.289 32.600 0.045 0.000 1.402 1063 M HN -0.050 nan 8.290 nan 0.000 0.444 1064 D N -0.302 120.107 120.400 0.014 0.000 2.333 1064 D HA 0.112 4.677 4.640 -0.125 0.000 0.208 1064 D C 0.225 176.487 176.300 -0.064 0.000 0.984 1064 D CA 0.317 54.319 54.000 0.004 0.000 0.873 1064 D CB -0.118 40.725 40.800 0.072 0.000 0.935 1064 D HN 0.293 nan 8.370 nan 0.000 0.521 1065 L N 2.146 123.276 121.223 -0.154 0.000 2.416 1065 L HA 0.211 4.476 4.340 -0.125 0.000 0.272 1065 L C -1.892 174.875 176.870 -0.172 0.000 1.161 1065 L CA -1.531 53.187 54.840 -0.205 0.000 0.845 1065 L CB -0.292 41.539 42.059 -0.380 0.000 1.119 1065 L HN -0.269 nan 8.230 nan 0.000 0.464 1066 P HA 0.041 nan 4.420 nan 0.000 0.265 1066 P C 0.884 178.123 177.300 -0.101 0.000 1.187 1066 P CA 0.346 63.392 63.100 -0.089 0.000 0.766 1066 P CB 0.522 32.185 31.700 -0.062 0.000 0.820 1067 E N 2.935 123.093 120.200 -0.070 0.000 2.197 1067 E HA -0.309 3.966 4.350 -0.125 0.000 0.205 1067 E C 1.250 177.817 176.600 -0.056 0.000 1.029 1067 E CA 2.314 58.680 56.400 -0.056 0.000 0.828 1067 E CB -1.397 28.286 29.700 -0.028 0.000 0.737 1067 E HN 0.685 nan 8.360 nan 0.000 0.464 1068 D N 0.437 120.807 120.400 -0.049 0.000 2.117 1068 D HA -0.152 4.413 4.640 -0.125 0.000 0.197 1068 D C 2.113 178.385 176.300 -0.047 0.000 0.987 1068 D CA 2.026 56.006 54.000 -0.034 0.000 0.829 1068 D CB -0.300 40.487 40.800 -0.022 0.000 0.961 1068 D HN 0.648 nan 8.370 nan 0.000 0.460 1069 I N 0.276 120.798 120.570 -0.080 0.000 2.585 1069 I HA 0.108 4.203 4.170 -0.125 0.000 0.254 1069 I C 2.679 178.696 176.117 -0.166 0.000 1.129 1069 I CA 0.464 61.699 61.300 -0.109 0.000 1.455 1069 I CB -1.627 36.307 38.000 -0.110 0.000 1.111 1069 I HN -0.141 nan 8.210 nan 0.000 0.433 1070 A N 2.068 124.745 122.820 -0.237 0.000 1.881 1070 A HA -0.348 3.897 4.320 -0.125 0.000 0.219 1070 A C 2.314 179.910 177.584 0.020 0.000 1.215 1070 A CA 2.872 54.752 52.037 -0.263 0.000 0.648 1070 A CB -1.067 17.774 19.000 -0.265 0.000 0.832 1070 A HN 0.546 nan 8.150 nan 0.000 0.455 1071 E N -0.168 120.031 120.200 -0.001 0.000 2.065 1071 E HA -0.218 4.057 4.350 -0.125 0.000 0.201 1071 E C 1.770 178.382 176.600 0.021 0.000 1.016 1071 E CA 2.026 58.444 56.400 0.029 0.000 0.818 1071 E CB -0.477 29.228 29.700 0.008 0.000 0.749 1071 E HN 0.580 nan 8.360 nan 0.000 0.453 1072 L N -0.521 120.682 121.223 -0.034 0.000 2.179 1072 L HA 0.093 4.358 4.340 -0.125 0.000 0.208 1072 L C 1.750 178.484 176.870 -0.227 0.000 1.096 1072 L CA 0.562 55.358 54.840 -0.073 0.000 0.779 1072 L CB -0.083 41.938 42.059 -0.064 0.000 0.922 1072 L HN 0.225 nan 8.230 nan 0.000 0.443 1073 M N 0.625 120.043 119.600 -0.302 0.000 2.888 1073 M HA 0.146 4.551 4.480 -0.125 0.000 0.216 1073 M C 0.942 177.258 176.300 0.028 0.000 1.291 1073 M CA 0.149 55.161 55.300 -0.481 0.000 1.105 1073 M CB -1.230 31.178 32.600 -0.319 0.000 1.581 1073 M HN 0.306 nan 8.290 nan 0.000 0.439 1074 G N 2.509 111.348 108.800 0.065 0.000 2.726 1074 G HA2 -0.222 3.663 3.960 -0.125 0.000 0.261 1074 G HA3 -0.222 3.663 3.960 -0.125 0.000 0.261 1074 G C -2.768 172.263 174.900 0.218 0.000 1.352 1074 G CA -1.040 44.160 45.100 0.167 0.000 0.906 1074 G HN 0.340 nan 8.290 nan 0.000 0.566 1075 P HA 0.459 nan 4.420 nan 0.000 0.277 1075 P C 0.505 177.860 177.300 0.092 0.000 1.240 1075 P CA -0.427 62.745 63.100 0.121 0.000 0.798 1075 P CB 1.113 32.867 31.700 0.090 0.000 0.979 1076 V N 3.800 123.662 119.914 -0.087 0.000 3.319 1076 V HA 0.004 4.049 4.120 -0.125 0.000 0.303 1076 V C -0.906 175.161 176.094 -0.045 0.000 1.094 1076 V CA -0.573 61.614 62.300 -0.189 0.000 1.106 1076 V CB -1.202 30.302 31.823 -0.533 0.000 1.099 1076 V HN 0.644 nan 8.190 nan 0.000 0.476 1077 P HA -0.323 nan 4.420 nan 0.000 0.270 1077 P C 0.904 178.323 177.300 0.199 0.000 0.795 1077 P CA 2.067 65.209 63.100 0.070 0.000 1.018 1077 P CB -0.294 31.427 31.700 0.035 0.000 0.872 1078 D N -1.609 118.889 120.400 0.164 0.000 2.087 1078 D HA -0.078 4.487 4.640 -0.125 0.000 0.192 1078 D C 2.177 178.669 176.300 0.320 0.000 0.993 1078 D CA 2.045 56.172 54.000 0.212 0.000 0.828 1078 D CB -1.277 39.606 40.800 0.138 0.000 0.968 1078 D HN 0.447 nan 8.370 nan 0.000 0.448 1079 G N -0.007 108.954 108.800 0.269 0.000 2.421 1079 G HA2 -0.284 3.601 3.960 -0.125 0.000 0.216 1079 G HA3 -0.284 3.601 3.960 -0.125 0.000 0.216 1079 G C 1.527 176.665 174.900 0.397 0.000 1.171 1079 G CA 0.587 45.856 45.100 0.282 0.000 0.775 1079 G HN 0.227 nan 8.290 nan 0.000 0.543 1080 F N 0.815 120.917 119.950 0.254 0.000 2.043 1080 F HA -0.172 4.283 4.527 -0.121 0.000 0.297 1080 F C 2.379 178.479 175.800 0.499 0.000 1.121 1080 F CA 1.616 59.830 58.000 0.357 0.000 1.199 1080 F CB -0.854 38.278 39.000 0.220 0.000 0.968 1080 F HN 0.241 nan 8.300 nan 0.000 0.478 1081 Y N 1.344 122.091 120.300 0.745 0.000 2.151 1081 Y HA -0.288 4.197 4.550 -0.108 0.000 0.284 1081 Y C 2.303 178.485 175.900 0.469 0.000 1.166 1081 Y CA 2.252 60.694 58.100 0.570 0.000 1.163 1081 Y CB -0.828 37.837 38.460 0.342 0.000 0.974 1081 Y HN 0.133 nan 8.280 nan 0.000 0.511 1082 D N -0.649 120.028 120.400 0.460 0.000 2.149 1082 D HA -0.266 4.299 4.640 -0.125 0.000 0.198 1082 D C 1.944 178.377 176.300 0.221 0.000 0.990 1082 D CA 1.668 55.834 54.000 0.277 0.000 0.839 1082 D CB -0.764 40.209 40.800 0.288 0.000 0.948 1082 D HN 0.592 nan 8.370 nan 0.000 0.460 1083 Y N -0.148 120.252 120.300 0.167 0.000 2.193 1083 Y HA -0.294 4.180 4.550 -0.127 0.000 0.285 1083 Y C 1.942 177.822 175.900 -0.032 0.000 1.166 1083 Y CA 1.498 59.623 58.100 0.043 0.000 1.181 1083 Y CB -0.184 38.278 38.460 0.004 0.000 0.976 1083 Y HN -0.091 nan 8.280 nan 0.000 0.520 1084 F N -1.229 118.711 119.950 -0.017 0.000 2.262 1084 F HA -0.117 4.337 4.527 -0.122 0.000 0.292 1084 F C 2.785 178.572 175.800 -0.021 0.000 1.081 1084 F CA 1.205 59.192 58.000 -0.021 0.000 1.355 1084 F CB -0.879 38.156 39.000 0.058 0.000 1.069 1084 F HN 0.023 nan 8.300 nan 0.000 0.506 1085 T N -0.503 114.073 114.554 0.036 0.000 2.788 1085 T HA -0.180 4.095 4.350 -0.125 0.000 0.268 1085 T C 2.192 176.886 174.700 -0.009 0.000 1.044 1085 T CA 1.960 64.046 62.100 -0.023 0.000 1.139 1085 T CB -0.692 68.082 68.868 -0.158 0.000 0.867 1085 T HN 0.212 nan 8.240 nan 0.000 0.454 1086 K N 1.514 121.888 120.400 -0.044 0.000 2.059 1086 K HA -0.148 4.097 4.320 -0.125 0.000 0.212 1086 K C 2.495 178.982 176.600 -0.189 0.000 1.050 1086 K CA 2.018 58.248 56.287 -0.095 0.000 0.927 1086 K CB -1.157 31.279 32.500 -0.106 0.000 0.714 1086 K HN 0.670 nan 8.250 nan 0.000 0.447 1087 R N -2.000 118.334 120.500 -0.277 0.000 2.153 1087 R HA 0.160 4.425 4.340 -0.125 0.000 0.218 1087 R C -0.141 175.727 176.300 -0.719 0.000 1.072 1087 R CA 0.881 56.662 56.100 -0.531 0.000 0.990 1087 R CB 0.166 30.043 30.300 -0.705 0.000 0.889 1087 R HN 0.503 nan 8.270 nan 0.000 0.452 1088 F N -0.930 118.954 119.950 -0.109 0.000 2.769 1088 F HA 0.320 4.772 4.527 -0.125 0.000 0.358 1088 F C -1.955 173.817 175.800 -0.046 0.000 1.285 1088 F CA -2.184 55.784 58.000 -0.053 0.000 1.199 1088 F CB 1.884 40.890 39.000 0.010 0.000 1.558 1088 F HN -0.236 nan 8.300 nan 0.000 0.583 1089 P HA -0.168 nan 4.420 nan 0.000 0.216 1089 P C 0.691 178.023 177.300 0.053 0.000 1.150 1089 P CA 1.624 64.742 63.100 0.030 0.000 0.843 1089 P CB 0.173 31.859 31.700 -0.023 0.000 0.787 1090 N N -1.397 117.310 118.700 0.012 0.000 2.449 1090 N HA -0.028 4.637 4.740 -0.125 0.000 0.191 1090 N C 1.335 176.951 175.510 0.177 0.000 1.161 1090 N CA -0.337 52.715 53.050 0.002 0.000 0.863 1090 N CB -0.326 37.879 38.487 -0.471 0.000 0.980 1090 N HN -0.010 nan 8.380 nan 0.000 0.458 1091 L N 0.920 122.248 121.223 0.176 0.000 1.973 1091 L HA -0.087 4.178 4.340 -0.125 0.000 0.208 1091 L C 1.798 178.797 176.870 0.215 0.000 1.073 1091 L CA 1.641 56.587 54.840 0.176 0.000 0.746 1091 L CB -0.976 41.155 42.059 0.120 0.000 0.891 1091 L HN 0.225 nan 8.230 nan 0.000 0.433 1092 L N -0.797 120.557 121.223 0.219 0.000 2.017 1092 L HA -0.187 4.078 4.340 -0.125 0.000 0.208 1092 L C 2.628 179.638 176.870 0.233 0.000 1.073 1092 L CA 1.981 56.984 54.840 0.272 0.000 0.745 1092 L CB -0.787 41.456 42.059 0.306 0.000 0.894 1092 L HN 0.417 nan 8.230 nan 0.000 0.432 1093 I N 0.895 121.570 120.570 0.175 0.000 2.208 1093 I HA -0.164 3.931 4.170 -0.125 0.000 0.245 1093 I C 2.481 178.744 176.117 0.243 0.000 1.097 1093 I CA 1.526 62.916 61.300 0.151 0.000 1.363 1093 I CB -1.064 37.030 38.000 0.158 0.000 1.051 1093 I HN 0.272 nan 8.210 nan 0.000 0.413 1094 G N -0.433 108.560 108.800 0.322 0.000 2.433 1094 G HA2 -0.197 3.689 3.960 -0.125 0.000 0.216 1094 G HA3 -0.197 3.689 3.960 -0.125 0.000 0.216 1094 G C 1.733 176.733 174.900 0.168 0.000 1.186 1094 G CA 1.152 46.421 45.100 0.282 0.000 0.779 1094 G HN 0.338 nan 8.290 nan 0.000 0.543 1095 V N -0.025 120.032 119.914 0.238 0.000 2.332 1095 V HA -0.239 3.806 4.120 -0.125 0.000 0.248 1095 V C 2.304 178.560 176.094 0.270 0.000 1.055 1095 V CA 1.910 64.355 62.300 0.242 0.000 1.038 1095 V CB -0.731 31.274 31.823 0.302 0.000 0.651 1095 V HN 0.473 nan 8.190 nan 0.000 0.450 1096 Y N 0.367 120.810 120.300 0.238 0.000 2.128 1096 Y HA -0.291 4.183 4.550 -0.126 0.000 0.284 1096 Y C 2.507 178.426 175.900 0.031 0.000 1.154 1096 Y CA 2.030 60.235 58.100 0.176 0.000 1.149 1096 Y CB -0.298 38.118 38.460 -0.073 0.000 0.976 1096 Y HN 0.164 nan 8.280 nan 0.000 0.505 1097 M N -0.696 118.915 119.600 0.017 0.000 2.108 1097 M HA -0.235 4.170 4.480 -0.125 0.000 0.261 1097 M C 2.147 178.330 176.300 -0.195 0.000 1.066 1097 M CA 1.988 57.212 55.300 -0.126 0.000 1.107 1097 M CB -0.509 32.028 32.600 -0.105 0.000 1.356 1097 M HN 0.279 nan 8.290 nan 0.000 0.406 1098 I N -0.639 119.802 120.570 -0.214 0.000 2.226 1098 I HA -0.235 3.860 4.170 -0.125 0.000 0.245 1098 I C 2.280 178.221 176.117 -0.293 0.000 1.100 1098 I CA 0.973 62.061 61.300 -0.353 0.000 1.374 1098 I CB -0.333 37.253 38.000 -0.690 0.000 1.057 1098 I HN 0.052 nan 8.210 nan 0.000 0.413 1099 V N 0.692 120.505 119.914 -0.168 0.000 2.548 1099 V HA -0.249 3.796 4.120 -0.125 0.000 0.249 1099 V C 2.458 178.512 176.094 -0.067 0.000 1.055 1099 V CA 1.654 63.939 62.300 -0.025 0.000 1.065 1099 V CB -0.544 31.383 31.823 0.173 0.000 0.681 1099 V HN 0.379 nan 8.190 nan 0.000 0.462 1100 K N 0.369 120.636 120.400 -0.220 0.000 2.062 1100 K HA -0.152 4.093 4.320 -0.125 0.000 0.205 1100 K C 2.296 178.833 176.600 -0.105 0.000 1.051 1100 K CA 1.590 57.739 56.287 -0.230 0.000 0.941 1100 K CB -0.128 32.105 32.500 -0.446 0.000 0.719 1100 K HN 0.554 nan 8.250 nan 0.000 0.440 1101 E N 1.155 121.282 120.200 -0.122 0.000 2.106 1101 E HA -0.162 4.113 4.350 -0.125 0.000 0.192 1101 E C 1.429 178.001 176.600 -0.048 0.000 0.984 1101 E CA 1.718 58.071 56.400 -0.078 0.000 0.806 1101 E CB -0.513 29.128 29.700 -0.098 0.000 0.750 1101 E HN 0.525 nan 8.360 nan 0.000 0.458 1102 N N -1.164 117.504 118.700 -0.055 0.000 2.545 1102 N HA 0.170 4.835 4.740 -0.125 0.000 0.190 1102 N C 1.636 177.160 175.510 0.024 0.000 1.043 1102 N CA 0.422 53.461 53.050 -0.019 0.000 0.879 1102 N CB 0.640 39.105 38.487 -0.037 0.000 1.210 1102 N HN 0.253 nan 8.380 nan 0.000 0.437 1103 L N 1.922 123.170 121.223 0.042 0.000 2.607 1103 L HA 0.129 4.394 4.340 -0.125 0.000 0.228 1103 L C 1.525 178.459 176.870 0.106 0.000 1.123 1103 L CA 0.026 54.913 54.840 0.078 0.000 0.890 1103 L CB 0.012 42.132 42.059 0.101 0.000 1.103 1103 L HN 0.099 nan 8.230 nan 0.000 0.468 1104 S N -0.733 115.035 115.700 0.113 0.000 2.528 1104 S HA -0.166 4.229 4.470 -0.125 0.000 0.244 1104 S C 1.221 175.893 174.600 0.121 0.000 0.982 1104 S CA 1.171 59.487 58.200 0.194 0.000 0.953 1104 S CB -0.471 62.864 63.200 0.224 0.000 0.754 1104 S HN 0.600 nan 8.310 nan 0.000 0.529 1105 D N 0.548 120.992 120.400 0.073 0.000 2.369 1105 D HA 0.043 4.608 4.640 -0.125 0.000 0.211 1105 D C 0.060 176.388 176.300 0.047 0.000 1.077 1105 D CA -0.327 53.694 54.000 0.036 0.000 0.842 1105 D CB -0.420 40.392 40.800 0.019 0.000 0.947 1105 D HN 0.360 nan 8.370 nan 0.000 0.509 1106 D N 1.176 121.621 120.400 0.075 0.000 2.348 1106 D HA -0.015 4.550 4.640 -0.125 0.000 0.253 1106 D C 0.865 177.217 176.300 0.087 0.000 1.161 1106 D CA -0.034 54.008 54.000 0.071 0.000 0.876 1106 D CB 1.491 42.337 40.800 0.075 0.000 1.160 1106 D HN 0.021 nan 8.370 nan 0.000 0.459 1107 Q N 2.747 122.585 119.800 0.064 0.000 2.181 1107 Q HA -0.141 4.124 4.340 -0.125 0.000 0.205 1107 Q C 1.928 177.987 176.000 0.099 0.000 0.980 1107 Q CA 1.220 57.063 55.803 0.067 0.000 0.862 1107 Q CB 0.251 29.015 28.738 0.043 0.000 0.905 1107 Q HN 0.685 nan 8.270 nan 0.000 0.429 1108 I N -0.257 120.380 120.570 0.110 0.000 2.193 1108 I HA -0.252 3.843 4.170 -0.125 0.000 0.240 1108 I C 1.526 177.799 176.117 0.259 0.000 1.084 1108 I CA 0.736 62.128 61.300 0.152 0.000 1.365 1108 I CB 0.002 38.076 38.000 0.124 0.000 1.064 1108 I HN 0.206 nan 8.210 nan 0.000 0.410 1109 L N 0.529 121.903 121.223 0.253 0.000 2.376 1109 L HA -0.077 4.188 4.340 -0.125 0.000 0.219 1109 L C 2.443 179.583 176.870 0.450 0.000 1.133 1109 L CA 1.278 56.340 54.840 0.368 0.000 0.816 1109 L CB -1.037 41.167 42.059 0.242 0.000 0.933 1109 L HN 0.166 nan 8.230 nan 0.000 0.449 1110 R N -0.162 120.554 120.500 0.360 0.000 2.105 1110 R HA -0.140 4.125 4.340 -0.125 0.000 0.239 1110 R C 1.830 178.365 176.300 0.391 0.000 1.135 1110 R CA 0.845 57.214 56.100 0.448 0.000 0.967 1110 R CB -0.662 29.793 30.300 0.258 0.000 0.861 1110 R HN 0.396 nan 8.270 nan 0.000 0.442 1111 E N 0.466 120.813 120.200 0.246 0.000 2.114 1111 E HA -0.181 4.094 4.350 -0.125 0.000 0.199 1111 E C 2.014 178.579 176.600 -0.058 0.000 1.008 1111 E CA 1.291 57.723 56.400 0.053 0.000 0.810 1111 E CB -0.376 29.283 29.700 -0.068 0.000 0.739 1111 E HN 0.317 nan 8.360 nan 0.000 0.456 1112 F N 0.156 120.131 119.950 0.042 0.000 2.098 1112 F HA -0.132 4.353 4.527 -0.070 0.000 0.294 1112 F C 2.320 178.112 175.800 -0.015 0.000 1.107 1112 F CA 0.503 58.435 58.000 -0.112 0.000 1.234 1112 F CB -0.453 38.561 39.000 0.024 0.000 1.002 1112 F HN 0.011 nan 8.300 nan 0.000 0.472 1113 L N -1.104 120.299 121.223 0.299 0.000 2.017 1113 L HA -0.201 4.064 4.340 -0.125 0.000 0.208 1113 L C 1.329 178.058 176.870 -0.234 0.000 1.073 1113 L CA 1.976 56.818 54.840 0.003 0.000 0.745 1113 L CB -1.516 40.299 42.059 -0.406 0.000 0.894 1113 L HN 0.232 nan 8.230 nan 0.000 0.432 1114 Y N -1.851 118.553 120.300 0.173 0.000 2.636 1114 Y HA 0.374 4.848 4.550 -0.128 0.000 0.260 1114 Y C 0.741 176.684 175.900 0.072 0.000 1.177 1114 Y CA -0.388 57.786 58.100 0.123 0.000 1.209 1114 Y CB 0.273 38.792 38.460 0.098 0.000 1.166 1114 Y HN -0.055 nan 8.280 nan 0.000 0.531 1115 S N 0.000 115.767 115.700 0.112 0.000 2.498 1115 S HA 0.000 4.395 4.470 -0.125 0.000 0.327 1115 S CA 0.000 58.215 58.200 0.024 0.000 1.107 1115 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 1115 S HN 0.000 nan 8.310 nan 0.000 0.517