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_A DATA FIRST_RESID 665 DATA SEQUENCE NFEQSLKNLV VSEKILGYGS SGTVVFQGSF QGRPVAVKRM LIDFCDIALM DATA SEQUENCE EIKLLTESDD HPNVIRYYCS ETTDRFLYIA LELCNLNLQD LVESXXXXXX DATA SEQUENCE XXXXXXXYNP ISLLRQIASG VAHLHSLKII HRDLKPQNIL VSTSSRFTAD DATA SEQUENCE QQTGAENLRI LISDFGLCKK LDSGQXXFRX XXXXXXXTSG WRAPELLEES DATA SEQUENCE NNLQXXXXXX XXXXXXXXXX XXXXXXXXTK RRLTRSIDIF SMGCVFYYIL DATA SEQUENCE SKGKHPFGDK YSRESNIIRG IFSLDEMKCL HDRSLIAEAT DLISQMIDHD DATA SEQUENCE PLKRPTAMKV LRHPLFWPKS KKLEFLLKVS DRLEIENRDP PSALLMKFDA DATA SEQUENCE GSDFVIPSGD WTVKFDKTFM DNLERYRKYH SSKLMDLLRA LRNKYHHFMD DATA SEQUENCE LPEDIAELMG PVPDGFYDYF TKRFPNLLIG VYMIVKENLS DDQILREFLY DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 665 N HA 0.000 nan 4.740 nan 0.000 0.220 665 N C 0.000 175.528 175.510 0.030 0.000 1.280 665 N CA 0.000 53.067 53.050 0.028 0.000 0.885 665 N CB 0.000 38.516 38.487 0.048 0.000 1.341 666 F N 1.464 121.448 119.950 0.057 0.000 2.373 666 F HA 0.264 4.791 4.527 0.001 0.000 0.300 666 F C 1.958 177.790 175.800 0.052 0.000 1.080 666 F CA 2.303 60.368 58.000 0.109 0.000 1.417 666 F CB -0.624 38.502 39.000 0.210 0.000 1.070 666 F HN 0.583 nan 8.300 nan 0.000 0.546 667 E N -0.636 119.532 120.200 -0.053 0.000 2.463 667 E HA 0.218 4.568 4.350 0.001 0.000 0.193 667 E C 2.148 178.670 176.600 -0.131 0.000 1.041 667 E CA 0.684 56.987 56.400 -0.161 0.000 0.879 667 E CB -0.255 29.293 29.700 -0.254 0.000 0.997 667 E HN 0.703 nan 8.360 nan 0.000 0.478 668 Q N 0.668 120.430 119.800 -0.063 0.000 2.030 668 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 668 Q C 2.440 178.408 176.000 -0.053 0.000 0.986 668 Q CA 2.215 57.990 55.803 -0.047 0.000 0.843 668 Q CB -1.513 27.215 28.738 -0.017 0.000 0.904 668 Q HN 0.465 nan 8.270 nan 0.000 0.420 669 S N -0.052 115.623 115.700 -0.041 0.000 2.474 669 S HA 0.318 4.788 4.470 0.001 0.000 0.235 669 S C 1.123 175.690 174.600 -0.055 0.000 0.997 669 S CA 0.411 58.592 58.200 -0.032 0.000 0.949 669 S CB -0.433 62.766 63.200 -0.002 0.000 0.766 669 S HN 0.550 nan 8.310 nan 0.000 0.517 670 L N 1.014 122.172 121.223 -0.108 0.000 2.499 670 L HA 0.264 4.605 4.340 0.001 0.000 0.273 670 L C 1.695 178.518 176.870 -0.079 0.000 1.195 670 L CA 0.029 54.790 54.840 -0.132 0.000 0.882 670 L CB 0.813 42.718 42.059 -0.257 0.000 1.133 670 L HN 0.385 nan 8.230 nan 0.000 0.483 671 K N 1.964 122.337 120.400 -0.046 0.000 2.262 671 K HA 0.046 4.366 4.320 0.001 0.000 0.200 671 K C 1.724 178.324 176.600 -0.000 0.000 1.058 671 K CA 0.978 57.252 56.287 -0.022 0.000 0.974 671 K CB -1.406 31.089 32.500 -0.009 0.000 0.910 671 K HN 0.762 nan 8.250 nan 0.000 0.484 672 N N 0.239 118.955 118.700 0.027 0.000 2.459 672 N HA 0.319 5.059 4.740 0.001 0.000 0.181 672 N C 0.702 176.311 175.510 0.165 0.000 1.046 672 N CA 1.051 54.163 53.050 0.105 0.000 0.904 672 N CB -0.000 38.562 38.487 0.126 0.000 0.964 672 N HN 0.393 nan 8.380 nan 0.000 0.444 673 L N 0.149 121.409 121.223 0.061 0.000 2.409 673 L HA 0.597 4.937 4.340 0.001 0.000 0.262 673 L C -0.963 175.885 176.870 -0.037 0.000 0.992 673 L CA -1.249 53.625 54.840 0.056 0.000 0.817 673 L CB 2.728 44.782 42.059 -0.009 0.000 1.350 673 L HN 0.186 nan 8.230 nan 0.000 0.411 674 V N 0.538 120.441 119.914 -0.019 0.000 2.459 674 V HA 0.645 4.765 4.120 0.001 0.000 0.295 674 V C -0.519 175.538 176.094 -0.063 0.000 1.029 674 V CA -0.664 61.602 62.300 -0.058 0.000 0.874 674 V CB 1.598 33.400 31.823 -0.036 0.000 0.985 674 V HN 0.377 nan 8.190 nan 0.000 0.438 675 V N 4.899 124.739 119.914 -0.123 0.000 2.357 675 V HA 0.520 4.641 4.120 0.001 0.000 0.284 675 V C 0.790 176.826 176.094 -0.097 0.000 1.018 675 V CA 0.174 62.393 62.300 -0.135 0.000 0.841 675 V CB 1.333 32.974 31.823 -0.302 0.000 0.991 675 V HN 1.237 nan 8.190 nan 0.000 0.437 676 S N 3.599 119.302 115.700 0.005 0.000 2.617 676 S HA 0.396 4.866 4.470 0.001 0.000 0.259 676 S C 1.293 175.953 174.600 0.101 0.000 1.301 676 S CA 0.402 58.629 58.200 0.045 0.000 0.984 676 S CB 1.149 64.391 63.200 0.070 0.000 0.954 676 S HN 0.933 nan 8.310 nan 0.000 0.572 677 E N -0.250 120.012 120.200 0.104 0.000 2.358 677 E HA 0.083 4.433 4.350 0.001 0.000 0.195 677 E C 0.810 177.529 176.600 0.198 0.000 1.010 677 E CA 0.851 57.342 56.400 0.151 0.000 0.856 677 E CB -0.398 29.357 29.700 0.092 0.000 0.795 677 E HN 0.737 nan 8.360 nan 0.000 0.504 678 K N 0.346 120.838 120.400 0.154 0.000 2.401 678 K HA 0.304 4.624 4.320 0.001 0.000 0.278 678 K C -0.612 176.020 176.600 0.052 0.000 1.018 678 K CA -0.113 56.228 56.287 0.091 0.000 0.981 678 K CB 0.317 32.857 32.500 0.066 0.000 0.933 678 K HN 0.246 nan 8.250 nan 0.000 0.477 679 I N 7.265 127.783 120.570 -0.088 0.000 2.411 679 I HA 0.055 4.226 4.170 0.001 0.000 0.284 679 I C 0.727 176.682 176.117 -0.271 0.000 1.012 679 I CA -0.474 60.621 61.300 -0.341 0.000 1.119 679 I CB 1.465 39.187 38.000 -0.464 0.000 1.261 679 I HN 0.742 nan 8.210 nan 0.000 0.448 680 L N 5.235 126.306 121.223 -0.255 0.000 2.131 680 L HA 0.222 4.562 4.340 0.001 0.000 0.206 680 L C 1.090 177.859 176.870 -0.168 0.000 1.087 680 L CA 0.544 55.297 54.840 -0.145 0.000 0.767 680 L CB -0.122 41.890 42.059 -0.079 0.000 0.917 680 L HN 0.735 nan 8.230 nan 0.000 0.441 681 G N -2.579 106.039 108.800 -0.304 0.000 2.576 681 G HA2 0.461 4.421 3.960 0.001 0.000 0.290 681 G HA3 0.461 4.421 3.960 0.001 0.000 0.290 681 G C -2.181 172.457 174.900 -0.436 0.000 1.442 681 G CA -0.521 44.434 45.100 -0.241 0.000 0.792 681 G HN -0.228 nan 8.290 nan 0.000 0.491 682 Y N -0.808 119.451 120.300 -0.067 0.000 2.509 682 Y HA 0.757 5.308 4.550 0.001 0.000 0.341 682 Y C 0.854 176.738 175.900 -0.026 0.000 1.038 682 Y CA 0.111 58.178 58.100 -0.054 0.000 1.089 682 Y CB 2.697 41.132 38.460 -0.041 0.000 1.241 682 Y HN 0.864 nan 8.280 nan 0.000 0.468 683 G N -0.488 108.395 108.800 0.139 0.000 2.818 683 G HA2 0.559 4.520 3.960 0.001 0.000 0.286 683 G HA3 0.559 4.520 3.960 0.001 0.000 0.286 683 G C -1.064 173.889 174.900 0.089 0.000 1.364 683 G CA -0.650 44.499 45.100 0.082 0.000 0.938 683 G HN 0.833 nan 8.290 nan 0.000 0.490 684 S N -0.893 114.840 115.700 0.054 0.000 2.562 684 S HA 0.465 4.935 4.470 0.001 0.000 0.281 684 S C 1.088 175.737 174.600 0.082 0.000 1.333 684 S CA 0.741 58.970 58.200 0.049 0.000 1.052 684 S CB -0.194 63.010 63.200 0.005 0.000 0.884 684 S HN 1.987 nan 8.310 nan 0.000 0.506 685 S N 0.612 116.385 115.700 0.121 0.000 3.748 685 S HA -0.008 4.462 4.470 0.001 0.000 0.329 685 S C 1.376 176.133 174.600 0.261 0.000 1.104 685 S CA 1.087 59.427 58.200 0.233 0.000 0.954 685 S CB -2.213 61.176 63.200 0.315 0.000 0.910 685 S HN 2.736 nan 8.310 nan 0.000 0.494 686 G N -0.529 108.382 108.800 0.185 0.000 2.143 686 G HA2 -0.273 3.687 3.960 0.001 0.000 0.248 686 G HA3 -0.273 3.687 3.960 0.001 0.000 0.248 686 G C 0.017 175.031 174.900 0.189 0.000 0.991 686 G CA 0.247 45.459 45.100 0.186 0.000 0.689 686 G HN 1.146 nan 8.290 nan 0.000 0.522 687 T N 0.299 114.950 114.554 0.162 0.000 2.851 687 T HA 0.496 4.847 4.350 0.001 0.000 0.298 687 T C 0.304 175.038 174.700 0.056 0.000 0.977 687 T CA -0.017 62.150 62.100 0.111 0.000 1.126 687 T CB 2.404 71.320 68.868 0.079 0.000 0.916 687 T HN 0.552 nan 8.240 nan 0.000 0.529 688 V N 3.893 123.804 119.914 -0.006 0.000 2.588 688 V HA 0.382 4.503 4.120 0.001 0.000 0.304 688 V C -0.126 175.836 176.094 -0.221 0.000 1.042 688 V CA -0.900 61.260 62.300 -0.234 0.000 0.877 688 V CB 2.087 33.734 31.823 -0.294 0.000 0.996 688 V HN 0.687 nan 8.190 nan 0.000 0.425 689 V N 5.492 125.196 119.914 -0.351 0.000 2.370 689 V HA 0.500 4.620 4.120 0.001 0.000 0.279 689 V C -0.415 175.490 176.094 -0.316 0.000 1.029 689 V CA -0.211 61.986 62.300 -0.171 0.000 0.870 689 V CB 0.994 32.750 31.823 -0.112 0.000 0.984 689 V HN 0.638 nan 8.190 nan 0.000 0.451 690 F N 2.032 121.947 119.950 -0.058 0.000 2.450 690 F HA 0.490 5.017 4.527 0.001 0.000 0.328 690 F C 0.591 176.390 175.800 -0.002 0.000 1.068 690 F CA -0.603 57.375 58.000 -0.037 0.000 1.007 690 F CB 0.932 39.926 39.000 -0.010 0.000 1.251 690 F HN 0.338 nan 8.300 nan 0.000 0.492 691 Q N 0.245 120.162 119.800 0.196 0.000 2.306 691 Q HA 0.605 4.945 4.340 0.001 0.000 0.241 691 Q C -0.208 175.878 176.000 0.144 0.000 0.948 691 Q CA -0.192 55.693 55.803 0.136 0.000 0.886 691 Q CB 1.532 30.326 28.738 0.092 0.000 1.227 691 Q HN 0.946 nan 8.270 nan 0.000 0.457 692 G N 0.238 109.104 108.800 0.111 0.000 2.619 692 G HA2 0.432 4.392 3.960 0.001 0.000 0.305 692 G HA3 0.432 4.392 3.960 0.001 0.000 0.305 692 G C -1.698 173.246 174.900 0.074 0.000 1.330 692 G CA -0.177 44.971 45.100 0.081 0.000 0.789 692 G HN 0.571 nan 8.290 nan 0.000 0.487 693 S N -1.307 114.431 115.700 0.063 0.000 2.549 693 S HA 0.766 5.236 4.470 0.001 0.000 0.280 693 S C -1.708 172.965 174.600 0.122 0.000 1.109 693 S CA -0.684 57.553 58.200 0.062 0.000 0.905 693 S CB 1.736 64.940 63.200 0.008 0.000 1.081 693 S HN 1.292 nan 8.310 nan 0.000 0.477 694 F N 3.500 123.403 119.950 -0.078 0.000 2.403 694 F HA 0.435 4.963 4.527 0.001 0.000 0.355 694 F C 0.418 176.147 175.800 -0.119 0.000 1.119 694 F CA -0.469 57.471 58.000 -0.099 0.000 1.007 694 F CB 1.011 39.932 39.000 -0.132 0.000 1.194 694 F HN 0.900 nan 8.300 nan 0.000 0.443 695 Q N 4.831 124.292 119.800 -0.566 0.000 2.435 695 Q HA -0.260 4.080 4.340 0.001 0.000 0.312 695 Q C 1.141 176.936 176.000 -0.341 0.000 1.333 695 Q CA 0.993 56.459 55.803 -0.561 0.000 0.883 695 Q CB -1.464 26.726 28.738 -0.913 0.000 1.170 695 Q HN 1.342 nan 8.270 nan 0.000 0.443 696 G N -0.386 108.292 108.800 -0.204 0.000 2.304 696 G HA2 -0.387 3.574 3.960 0.001 0.000 0.252 696 G HA3 -0.387 3.574 3.960 0.001 0.000 0.252 696 G C 0.233 175.063 174.900 -0.117 0.000 1.014 696 G CA 0.428 45.447 45.100 -0.136 0.000 0.619 696 G HN 0.388 nan 8.290 nan 0.000 0.525 697 R N 1.459 121.865 120.500 -0.157 0.000 2.537 697 R HA 0.357 4.698 4.340 0.001 0.000 0.280 697 R C -2.513 173.761 176.300 -0.043 0.000 1.058 697 R CA -1.186 54.842 56.100 -0.120 0.000 1.057 697 R CB 0.392 30.578 30.300 -0.190 0.000 0.973 697 R HN 0.145 nan 8.270 nan 0.000 0.438 698 P HA 0.050 nan 4.420 nan 0.000 0.282 698 P C -0.956 176.405 177.300 0.101 0.000 1.274 698 P CA -0.129 62.995 63.100 0.039 0.000 0.770 698 P CB 1.058 32.778 31.700 0.034 0.000 0.867 699 V N 0.483 120.480 119.914 0.138 0.000 3.049 699 V HA 0.910 5.030 4.120 0.001 0.000 0.309 699 V C -0.794 175.405 176.094 0.176 0.000 1.148 699 V CA -1.649 60.783 62.300 0.221 0.000 0.990 699 V CB 1.933 33.913 31.823 0.262 0.000 1.039 699 V HN 0.460 nan 8.190 nan 0.000 0.430 700 A N 2.473 125.399 122.820 0.176 0.000 2.289 700 A HA 0.792 5.112 4.320 0.001 0.000 0.298 700 A C -0.339 177.339 177.584 0.157 0.000 1.208 700 A CA -0.552 51.571 52.037 0.142 0.000 0.845 700 A CB 0.869 19.934 19.000 0.108 0.000 1.125 700 A HN 1.368 nan 8.150 nan 0.000 0.517 701 V N 3.306 123.328 119.914 0.179 0.000 2.394 701 V HA 0.368 4.489 4.120 0.001 0.000 0.282 701 V C 0.255 176.486 176.094 0.227 0.000 1.031 701 V CA -0.509 61.915 62.300 0.206 0.000 0.881 701 V CB 1.333 33.286 31.823 0.217 0.000 0.982 701 V HN 0.906 nan 8.190 nan 0.000 0.451 702 K N 5.911 126.414 120.400 0.171 0.000 2.367 702 K HA 0.525 4.845 4.320 0.001 0.000 0.263 702 K C -0.094 176.543 176.600 0.062 0.000 1.000 702 K CA -0.662 55.693 56.287 0.114 0.000 0.891 702 K CB 0.862 33.404 32.500 0.070 0.000 1.117 702 K HN 0.745 nan 8.250 nan 0.000 0.443 703 R N 5.783 126.295 120.500 0.020 0.000 2.229 703 R HA 0.334 4.674 4.340 0.001 0.000 0.328 703 R C -0.882 175.360 176.300 -0.096 0.000 1.009 703 R CA -0.378 55.563 56.100 -0.265 0.000 0.864 703 R CB 0.852 30.837 30.300 -0.524 0.000 1.085 703 R HN 0.621 nan 8.270 nan 0.000 0.453 704 M N 3.597 123.173 119.600 -0.040 0.000 2.777 704 M HA 0.352 4.833 4.480 0.001 0.000 0.307 704 M C -0.731 175.702 176.300 0.222 0.000 1.228 704 M CA -1.266 54.114 55.300 0.134 0.000 0.871 704 M CB 1.999 34.688 32.600 0.148 0.000 1.721 704 M HN 0.482 nan 8.290 nan 0.000 0.487 705 L N 1.317 122.665 121.223 0.208 0.000 2.319 705 L HA 0.227 4.567 4.340 0.001 0.000 0.280 705 L C 1.558 178.382 176.870 -0.077 0.000 1.099 705 L CA 0.127 54.970 54.840 0.006 0.000 0.828 705 L CB 0.978 42.917 42.059 -0.202 0.000 1.150 705 L HN 0.850 nan 8.230 nan 0.000 0.442 706 I N 1.880 122.374 120.570 -0.127 0.000 2.381 706 I HA -0.307 3.863 4.170 0.001 0.000 0.255 706 I C 2.027 178.079 176.117 -0.107 0.000 1.140 706 I CA 2.418 63.667 61.300 -0.085 0.000 1.404 706 I CB -2.072 35.861 38.000 -0.111 0.000 1.075 706 I HN 0.906 nan 8.210 nan 0.000 0.433 707 D N -1.268 118.992 120.400 -0.233 0.000 2.392 707 D HA 0.115 4.756 4.640 0.001 0.000 0.228 707 D C 1.006 177.123 176.300 -0.305 0.000 1.003 707 D CA 0.791 54.613 54.000 -0.297 0.000 0.917 707 D CB -0.697 39.847 40.800 -0.426 0.000 0.890 707 D HN 0.678 nan 8.370 nan 0.000 0.532 708 F N -1.517 118.426 119.950 -0.011 0.000 2.791 708 F HA 0.367 4.895 4.527 0.000 0.000 0.308 708 F C 2.529 178.324 175.800 -0.008 0.000 1.138 708 F CA -1.338 56.658 58.000 -0.006 0.000 1.294 708 F CB -0.499 38.501 39.000 0.000 0.000 0.975 708 F HN 0.440 nan 8.300 nan 0.000 0.512 709 C N 0.455 119.842 119.300 0.144 0.000 2.391 709 C HA -0.260 4.200 4.460 0.001 0.000 0.276 709 C C 2.597 177.629 174.990 0.070 0.000 1.217 709 C CA 2.590 61.658 59.018 0.083 0.000 1.766 709 C CB -1.514 26.255 27.740 0.048 0.000 2.046 709 C HN 0.577 nan 8.230 nan 0.000 0.475 710 D N 0.015 120.465 120.400 0.082 0.000 2.108 710 D HA 0.068 4.708 4.640 0.001 0.000 0.190 710 D C 2.233 178.546 176.300 0.021 0.000 0.995 710 D CA 3.343 57.372 54.000 0.049 0.000 0.834 710 D CB -0.927 39.907 40.800 0.057 0.000 0.967 710 D HN 1.384 nan 8.370 nan 0.000 0.446 711 I N 0.047 120.631 120.570 0.023 0.000 2.850 711 I HA 0.488 4.658 4.170 0.001 0.000 0.266 711 I C 2.742 178.831 176.117 -0.047 0.000 1.257 711 I CA 2.197 63.461 61.300 -0.060 0.000 1.465 711 I CB -1.381 36.496 38.000 -0.206 0.000 1.091 711 I HN 0.648 nan 8.210 nan 0.000 0.467 712 A N -0.212 122.604 122.820 -0.006 0.000 1.909 712 A HA 0.361 4.682 4.320 0.001 0.000 0.209 712 A C 2.520 180.068 177.584 -0.059 0.000 1.247 712 A CA 1.626 53.647 52.037 -0.028 0.000 0.660 712 A CB -1.005 17.999 19.000 0.007 0.000 0.910 712 A HN 1.446 nan 8.150 nan 0.000 0.465 713 L N -0.729 120.473 121.223 -0.035 0.000 2.051 713 L HA -0.088 4.252 4.340 0.001 0.000 0.214 713 L C 3.185 180.015 176.870 -0.066 0.000 1.076 713 L CA 4.165 58.977 54.840 -0.046 0.000 0.758 713 L CB -2.292 39.756 42.059 -0.019 0.000 0.890 713 L HN 0.729 nan 8.230 nan 0.000 0.433 714 M N -0.665 118.901 119.600 -0.056 0.000 2.117 714 M HA -0.138 4.343 4.480 0.001 0.000 0.262 714 M C 2.205 178.460 176.300 -0.076 0.000 1.065 714 M CA 2.718 57.982 55.300 -0.061 0.000 1.114 714 M CB -1.459 31.108 32.600 -0.055 0.000 1.361 714 M HN 0.812 nan 8.290 nan 0.000 0.408 715 E N -0.018 120.132 120.200 -0.082 0.000 2.023 715 E HA -0.194 4.156 4.350 0.001 0.000 0.196 715 E C 1.894 178.368 176.600 -0.211 0.000 1.003 715 E CA 2.102 58.444 56.400 -0.096 0.000 0.809 715 E CB -0.353 29.296 29.700 -0.085 0.000 0.755 715 E HN 0.722 nan 8.360 nan 0.000 0.449 716 I N 1.155 121.561 120.570 -0.272 0.000 2.091 716 I HA -0.347 3.823 4.170 0.001 0.000 0.239 716 I C 2.921 178.874 176.117 -0.273 0.000 1.061 716 I CA 2.610 63.652 61.300 -0.430 0.000 1.317 716 I CB -0.551 37.222 38.000 -0.379 0.000 1.031 716 I HN 0.279 nan 8.210 nan 0.000 0.401 717 K N 0.442 120.749 120.400 -0.155 0.000 2.089 717 K HA -0.200 4.121 4.320 0.001 0.000 0.210 717 K C 1.874 178.412 176.600 -0.102 0.000 1.048 717 K CA 2.165 58.396 56.287 -0.093 0.000 0.926 717 K CB -1.483 30.979 32.500 -0.063 0.000 0.714 717 K HN 0.412 nan 8.250 nan 0.000 0.448 718 L N -0.366 120.781 121.223 -0.128 0.000 2.095 718 L HA -0.007 4.333 4.340 0.001 0.000 0.204 718 L C 2.798 179.523 176.870 -0.242 0.000 1.080 718 L CA 0.732 55.496 54.840 -0.127 0.000 0.759 718 L CB -0.298 41.730 42.059 -0.052 0.000 0.914 718 L HN 0.312 nan 8.230 nan 0.000 0.439 719 L N -0.669 120.330 121.223 -0.373 0.000 1.970 719 L HA -0.258 4.083 4.340 0.001 0.000 0.212 719 L C 2.652 179.408 176.870 -0.190 0.000 1.071 719 L CA 1.736 56.307 54.840 -0.448 0.000 0.751 719 L CB -0.777 41.005 42.059 -0.462 0.000 0.889 719 L HN 0.248 nan 8.230 nan 0.000 0.432 720 T N -0.741 113.760 114.554 -0.088 0.000 2.653 720 T HA -0.350 4.000 4.350 0.001 0.000 0.267 720 T C 1.748 176.447 174.700 -0.003 0.000 1.037 720 T CA 2.185 64.301 62.100 0.026 0.000 1.159 720 T CB -0.196 68.699 68.868 0.045 0.000 0.859 720 T HN 0.341 nan 8.240 nan 0.000 0.449 721 E N -0.150 120.028 120.200 -0.036 0.000 2.153 721 E HA -0.086 4.264 4.350 0.001 0.000 0.194 721 E C 1.835 178.439 176.600 0.007 0.000 0.988 721 E CA 1.414 57.802 56.400 -0.020 0.000 0.811 721 E CB 0.153 29.829 29.700 -0.039 0.000 0.746 721 E HN 0.544 nan 8.360 nan 0.000 0.466 722 S N -0.113 115.581 115.700 -0.009 0.000 2.604 722 S HA -0.024 4.447 4.470 0.001 0.000 0.235 722 S C 1.005 175.665 174.600 0.100 0.000 1.043 722 S CA 0.183 58.440 58.200 0.095 0.000 0.997 722 S CB 0.194 63.424 63.200 0.049 0.000 0.956 722 S HN 0.334 nan 8.310 nan 0.000 0.535 723 D N 3.065 123.454 120.400 -0.018 0.000 2.228 723 D HA -0.239 4.402 4.640 0.001 0.000 0.203 723 D C 1.219 177.526 176.300 0.012 0.000 0.988 723 D CA 1.550 55.526 54.000 -0.040 0.000 0.864 723 D CB -0.719 40.044 40.800 -0.061 0.000 0.928 723 D HN 0.414 nan 8.370 nan 0.000 0.469 724 D N -0.184 120.247 120.400 0.052 0.000 2.149 724 D HA -0.254 4.386 4.640 0.001 0.000 0.194 724 D C 0.654 176.953 176.300 -0.003 0.000 1.001 724 D CA 1.172 55.195 54.000 0.038 0.000 0.849 724 D CB -0.394 40.446 40.800 0.066 0.000 0.939 724 D HN 0.554 nan 8.370 nan 0.000 0.449 725 H N -1.103 117.851 119.070 -0.194 0.000 2.815 725 H HA 0.082 4.638 4.556 0.001 0.000 0.350 725 H C -1.623 173.590 175.328 -0.192 0.000 1.080 725 H CA -1.319 54.521 56.048 -0.347 0.000 1.433 725 H CB 1.358 30.637 29.762 -0.806 0.000 1.432 725 H HN -0.060 nan 8.280 nan 0.000 0.592 726 P HA -0.156 nan 4.420 nan 0.000 0.218 726 P C 0.215 177.545 177.300 0.049 0.000 1.146 726 P CA 1.312 64.435 63.100 0.038 0.000 0.813 726 P CB 0.298 31.968 31.700 -0.050 0.000 0.778 727 N N -1.438 117.402 118.700 0.233 0.000 2.214 727 N HA 0.094 4.834 4.740 0.001 0.000 0.214 727 N C -0.562 174.877 175.510 -0.118 0.000 1.132 727 N CA 0.140 53.164 53.050 -0.044 0.000 0.856 727 N CB 0.994 39.427 38.487 -0.090 0.000 1.020 727 N HN -0.003 nan 8.380 nan 0.000 0.509 728 V N 1.838 121.708 119.914 -0.072 0.000 2.384 728 V HA 0.292 4.412 4.120 0.001 0.000 0.287 728 V C 0.561 176.630 176.094 -0.042 0.000 1.020 728 V CA -1.068 61.221 62.300 -0.018 0.000 0.850 728 V CB 1.957 33.786 31.823 0.010 0.000 0.987 728 V HN 0.029 nan 8.190 nan 0.000 0.436 729 I N 4.619 125.175 120.570 -0.023 0.000 3.141 729 I HA 0.025 4.196 4.170 0.001 0.000 0.295 729 I C 0.672 176.721 176.117 -0.113 0.000 1.252 729 I CA 0.802 62.066 61.300 -0.061 0.000 1.406 729 I CB 0.269 38.265 38.000 -0.007 0.000 1.333 729 I HN 0.721 nan 8.210 nan 0.000 0.594 730 R N 5.855 126.263 120.500 -0.154 0.000 2.460 730 R HA 0.281 4.622 4.340 0.001 0.000 0.303 730 R C -1.650 174.449 176.300 -0.335 0.000 0.968 730 R CA -0.699 55.261 56.100 -0.234 0.000 0.889 730 R CB 0.892 31.030 30.300 -0.271 0.000 1.123 730 R HN 0.699 nan 8.270 nan 0.000 0.455 731 Y N 4.601 124.676 120.300 -0.374 0.000 2.335 731 Y HA 0.172 4.723 4.550 0.001 0.000 0.339 731 Y C -0.500 175.229 175.900 -0.285 0.000 0.987 731 Y CA -0.369 57.545 58.100 -0.311 0.000 1.140 731 Y CB 0.813 39.150 38.460 -0.205 0.000 1.173 731 Y HN 0.730 nan 8.280 nan 0.000 0.486 732 Y N 4.384 124.380 120.300 -0.506 0.000 2.190 732 Y HA 0.104 4.654 4.550 0.001 0.000 0.290 732 Y C 1.135 176.430 175.900 -1.008 0.000 1.115 732 Y CA 0.684 58.421 58.100 -0.604 0.000 1.107 732 Y CB 0.359 38.596 38.460 -0.371 0.000 1.033 732 Y HN 0.709 nan 8.280 nan 0.000 0.502 733 C N -2.062 116.783 119.300 -0.759 0.000 3.275 733 C HA 0.769 5.229 4.460 0.001 0.000 0.340 733 C C -1.264 173.702 174.990 -0.040 0.000 1.366 733 C CA -1.257 57.438 59.018 -0.538 0.000 1.227 733 C CB 1.249 28.621 27.740 -0.614 0.000 1.512 733 C HN 0.169 nan 8.230 nan 0.000 0.461 734 S N 0.257 116.014 115.700 0.095 0.000 2.549 734 S HA 0.809 5.280 4.470 0.001 0.000 0.280 734 S C -1.333 173.331 174.600 0.108 0.000 1.109 734 S CA -0.434 57.866 58.200 0.167 0.000 0.905 734 S CB 1.786 65.117 63.200 0.218 0.000 1.081 734 S HN 1.068 nan 8.310 nan 0.000 0.477 735 E N 0.559 120.842 120.200 0.138 0.000 2.293 735 E HA 0.603 4.953 4.350 0.001 0.000 0.270 735 E C -1.522 175.199 176.600 0.201 0.000 0.879 735 E CA -0.442 56.032 56.400 0.124 0.000 0.756 735 E CB 1.881 31.619 29.700 0.063 0.000 1.208 735 E HN 0.474 nan 8.360 nan 0.000 0.428 736 T N 2.233 116.884 114.554 0.161 0.000 2.807 736 T HA 0.444 4.794 4.350 0.001 0.000 0.279 736 T C -0.661 174.143 174.700 0.174 0.000 0.993 736 T CA -0.400 61.810 62.100 0.183 0.000 0.970 736 T CB 1.382 70.321 68.868 0.118 0.000 0.950 736 T HN 0.600 nan 8.240 nan 0.000 0.441 737 T N 0.170 114.865 114.554 0.235 0.000 2.940 737 T HA 0.397 4.747 4.350 0.001 0.000 0.288 737 T C 1.124 175.897 174.700 0.121 0.000 1.045 737 T CA -0.566 61.647 62.100 0.187 0.000 1.018 737 T CB 1.273 70.303 68.868 0.270 0.000 1.151 737 T HN 0.495 nan 8.240 nan 0.000 0.529 738 D N 1.283 121.728 120.400 0.075 0.000 2.106 738 D HA -0.141 4.499 4.640 0.001 0.000 0.191 738 D C 2.180 178.457 176.300 -0.037 0.000 0.997 738 D CA 2.266 56.277 54.000 0.019 0.000 0.834 738 D CB -0.876 39.929 40.800 0.009 0.000 0.956 738 D HN 0.722 nan 8.370 nan 0.000 0.448 739 R N -0.533 119.932 120.500 -0.059 0.000 2.246 739 R HA 0.304 4.644 4.340 0.001 0.000 0.199 739 R C 0.511 176.465 176.300 -0.577 0.000 0.984 739 R CA 0.593 56.508 56.100 -0.308 0.000 1.015 739 R CB -0.722 29.375 30.300 -0.339 0.000 0.930 739 R HN 0.255 nan 8.270 nan 0.000 0.475 740 F N -2.239 117.729 119.950 0.031 0.000 2.643 740 F HA 0.645 5.173 4.527 0.000 0.000 0.314 740 F C -0.845 174.935 175.800 -0.032 0.000 1.096 740 F CA -2.047 55.922 58.000 -0.052 0.000 0.953 740 F CB 2.225 41.146 39.000 -0.132 0.000 1.345 740 F HN -0.009 nan 8.300 nan 0.000 0.468 741 L N 2.004 123.297 121.223 0.117 0.000 2.376 741 L HA 0.613 4.953 4.340 0.001 0.000 0.275 741 L C -2.162 174.655 176.870 -0.088 0.000 0.987 741 L CA -0.833 54.055 54.840 0.080 0.000 0.828 741 L CB 0.948 43.056 42.059 0.083 0.000 1.249 741 L HN 0.444 nan 8.230 nan 0.000 0.409 742 Y N 5.479 125.835 120.300 0.093 0.000 2.352 742 Y HA 0.670 5.220 4.550 0.001 0.000 0.339 742 Y C -0.092 175.848 175.900 0.068 0.000 0.992 742 Y CA -0.545 57.590 58.100 0.059 0.000 1.100 742 Y CB 1.858 40.330 38.460 0.020 0.000 1.192 742 Y HN 0.460 nan 8.280 nan 0.000 0.458 743 I N 3.201 123.889 120.570 0.197 0.000 2.418 743 I HA 0.553 4.723 4.170 0.001 0.000 0.287 743 I C -0.586 175.644 176.117 0.188 0.000 1.008 743 I CA -0.950 60.455 61.300 0.176 0.000 1.104 743 I CB 1.603 39.655 38.000 0.088 0.000 1.264 743 I HN 0.682 nan 8.210 nan 0.000 0.438 744 A N 8.436 131.376 122.820 0.200 0.000 2.260 744 A HA 0.872 5.192 4.320 0.001 0.000 0.308 744 A C -0.612 177.089 177.584 0.195 0.000 1.254 744 A CA -0.280 51.854 52.037 0.161 0.000 0.874 744 A CB 0.461 19.483 19.000 0.037 0.000 1.153 744 A HN 0.695 nan 8.150 nan 0.000 0.527 745 L N 0.315 121.643 121.223 0.175 0.000 2.327 745 L HA 0.588 4.928 4.340 0.001 0.000 0.258 745 L C 0.031 176.955 176.870 0.091 0.000 1.024 745 L CA -1.354 53.518 54.840 0.053 0.000 0.825 745 L CB 1.161 43.244 42.059 0.040 0.000 1.386 745 L HN 0.649 nan 8.230 nan 0.000 0.417 746 E N 1.274 121.430 120.200 -0.073 0.000 2.608 746 E HA 0.048 4.399 4.350 0.001 0.000 0.259 746 E C -1.004 175.689 176.600 0.154 0.000 0.951 746 E CA 0.452 56.914 56.400 0.104 0.000 0.945 746 E CB 0.477 30.202 29.700 0.041 0.000 0.916 746 E HN 0.444 nan 8.360 nan 0.000 0.477 747 L N 4.564 125.915 121.223 0.213 0.000 2.334 747 L HA 0.409 4.750 4.340 0.001 0.000 0.277 747 L C -0.947 176.015 176.870 0.153 0.000 1.075 747 L CA -0.366 54.570 54.840 0.159 0.000 0.804 747 L CB 0.564 42.714 42.059 0.152 0.000 1.174 747 L HN 0.689 nan 8.230 nan 0.000 0.438 748 C N 2.361 121.722 119.300 0.102 0.000 3.044 748 C HA 0.359 4.819 4.460 0.001 0.000 0.315 748 C C 1.266 176.291 174.990 0.059 0.000 1.320 748 C CA -0.734 58.337 59.018 0.088 0.000 1.582 748 C CB 1.776 29.543 27.740 0.044 0.000 2.039 748 C HN 0.943 nan 8.230 nan 0.000 0.466 749 N N 0.073 118.801 118.700 0.047 0.000 2.333 749 N HA 0.278 5.018 4.740 0.001 0.000 0.178 749 N C -0.162 175.352 175.510 0.007 0.000 1.018 749 N CA 0.793 53.860 53.050 0.028 0.000 0.882 749 N CB 0.045 38.547 38.487 0.024 0.000 0.984 749 N HN 0.640 nan 8.380 nan 0.000 0.434 750 L N -3.366 117.854 121.223 -0.004 0.000 2.940 750 L HA 0.463 4.803 4.340 0.001 0.000 0.270 750 L C -1.675 175.180 176.870 -0.025 0.000 1.030 750 L CA -1.558 53.273 54.840 -0.015 0.000 0.928 750 L CB 1.046 43.090 42.059 -0.024 0.000 1.506 750 L HN -0.130 nan 8.230 nan 0.000 0.405 751 N N 0.121 118.806 118.700 -0.024 0.000 2.434 751 N HA 0.343 5.083 4.740 0.001 0.000 0.266 751 N C 0.352 175.843 175.510 -0.033 0.000 1.223 751 N CA -0.725 52.305 53.050 -0.033 0.000 0.972 751 N CB 1.011 39.479 38.487 -0.031 0.000 1.207 751 N HN 0.846 nan 8.380 nan 0.000 0.525 752 L N -0.276 120.926 121.223 -0.035 0.000 2.131 752 L HA -0.120 4.220 4.340 0.001 0.000 0.210 752 L C 2.461 179.376 176.870 0.075 0.000 1.092 752 L CA 1.719 56.555 54.840 -0.007 0.000 0.759 752 L CB -0.783 41.279 42.059 0.005 0.000 0.903 752 L HN 0.810 nan 8.230 nan 0.000 0.435 753 Q N -0.792 119.066 119.800 0.097 0.000 2.061 753 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 753 Q C 1.720 177.778 176.000 0.097 0.000 0.984 753 Q CA 2.032 57.942 55.803 0.179 0.000 0.846 753 Q CB -0.018 28.780 28.738 0.100 0.000 0.902 753 Q HN 0.560 nan 8.270 nan 0.000 0.421 754 D N 0.380 120.802 120.400 0.038 0.000 2.104 754 D HA -0.186 4.454 4.640 0.001 0.000 0.194 754 D C 1.963 178.252 176.300 -0.018 0.000 0.994 754 D CA 0.944 54.952 54.000 0.013 0.000 0.830 754 D CB -0.321 40.477 40.800 -0.002 0.000 0.959 754 D HN 0.232 nan 8.370 nan 0.000 0.452 755 L N 0.900 122.089 121.223 -0.055 0.000 1.989 755 L HA -0.153 4.188 4.340 0.001 0.000 0.211 755 L C 2.266 179.066 176.870 -0.117 0.000 1.071 755 L CA 1.510 56.270 54.840 -0.134 0.000 0.749 755 L CB -0.560 41.369 42.059 -0.217 0.000 0.890 755 L HN -0.130 nan 8.230 nan 0.000 0.431 756 V N -0.299 119.563 119.914 -0.087 0.000 2.453 756 V HA -0.162 3.959 4.120 0.001 0.000 0.247 756 V C 2.346 178.386 176.094 -0.089 0.000 1.048 756 V CA 1.909 64.130 62.300 -0.131 0.000 1.049 756 V CB -0.479 31.131 31.823 -0.354 0.000 0.672 756 V HN 0.536 nan 8.190 nan 0.000 0.457 757 E N -0.938 119.254 120.200 -0.014 0.000 2.364 757 E HA 0.189 4.540 4.350 0.001 0.000 0.196 757 E C 0.610 177.222 176.600 0.021 0.000 0.990 757 E CA 0.519 56.932 56.400 0.023 0.000 0.886 757 E CB 0.553 30.308 29.700 0.091 0.000 0.866 757 E HN 0.485 nan 8.360 nan 0.000 0.493 773 N N 6.754 125.516 118.700 0.103 0.000 2.434 773 N HA 0.314 5.054 4.740 0.001 0.000 0.272 773 N C -2.125 173.385 175.510 -0.000 0.000 1.040 773 N CA -1.412 51.618 53.050 -0.033 0.000 0.956 773 N CB 2.352 40.846 38.487 0.011 0.000 1.108 773 N HN 0.326 nan 8.380 nan 0.000 0.481 774 P HA -0.031 nan 4.420 nan 0.000 0.219 774 P C 1.563 178.835 177.300 -0.047 0.000 1.154 774 P CA 0.411 63.472 63.100 -0.066 0.000 0.826 774 P CB 0.394 31.983 31.700 -0.184 0.000 0.795 775 I N 1.041 121.586 120.570 -0.042 0.000 2.286 775 I HA -0.176 3.994 4.170 0.001 0.000 0.248 775 I C 2.751 178.921 176.117 0.088 0.000 1.115 775 I CA 1.116 62.427 61.300 0.018 0.000 1.392 775 I CB -2.101 35.925 38.000 0.044 0.000 1.065 775 I HN 0.057 nan 8.210 nan 0.000 0.418 776 S N 0.899 116.633 115.700 0.056 0.000 2.365 776 S HA -0.212 4.259 4.470 0.001 0.000 0.225 776 S C 2.101 176.698 174.600 -0.005 0.000 1.039 776 S CA 1.317 59.540 58.200 0.038 0.000 1.033 776 S CB -0.323 62.901 63.200 0.041 0.000 0.887 776 S HN 0.240 nan 8.310 nan 0.000 0.447 777 L N 0.922 122.139 121.223 -0.010 0.000 1.989 777 L HA -0.030 4.311 4.340 0.001 0.000 0.211 777 L C 2.462 179.249 176.870 -0.139 0.000 1.071 777 L CA 1.471 56.278 54.840 -0.056 0.000 0.749 777 L CB -1.482 40.561 42.059 -0.026 0.000 0.890 777 L HN 0.324 nan 8.230 nan 0.000 0.431 778 L N -0.862 120.230 121.223 -0.218 0.000 1.970 778 L HA -0.212 4.128 4.340 0.001 0.000 0.212 778 L C 2.717 179.448 176.870 -0.233 0.000 1.071 778 L CA 1.678 56.234 54.840 -0.474 0.000 0.751 778 L CB -1.012 40.678 42.059 -0.615 0.000 0.889 778 L HN 0.261 nan 8.230 nan 0.000 0.432 779 R N -0.370 120.017 120.500 -0.189 0.000 2.133 779 R HA -0.265 4.075 4.340 0.001 0.000 0.245 779 R C 2.272 178.416 176.300 -0.260 0.000 1.137 779 R CA 2.254 58.039 56.100 -0.525 0.000 0.947 779 R CB -0.327 29.719 30.300 -0.423 0.000 0.865 779 R HN 0.527 nan 8.270 nan 0.000 0.437 780 Q N -0.108 119.605 119.800 -0.146 0.000 2.096 780 Q HA -0.164 4.176 4.340 0.001 0.000 0.204 780 Q C 2.283 178.232 176.000 -0.085 0.000 0.982 780 Q CA 1.814 57.563 55.803 -0.090 0.000 0.850 780 Q CB -0.121 28.575 28.738 -0.071 0.000 0.901 780 Q HN 0.485 nan 8.270 nan 0.000 0.422 781 I N 0.419 120.941 120.570 -0.080 0.000 2.179 781 I HA -0.269 3.901 4.170 0.001 0.000 0.242 781 I C 2.446 178.556 176.117 -0.013 0.000 1.088 781 I CA 0.931 62.209 61.300 -0.038 0.000 1.357 781 I CB -0.500 37.513 38.000 0.021 0.000 1.051 781 I HN 0.169 nan 8.210 nan 0.000 0.409 782 A N 0.092 122.927 122.820 0.026 0.000 1.877 782 A HA -0.259 4.062 4.320 0.001 0.000 0.216 782 A C 2.518 180.069 177.584 -0.055 0.000 1.186 782 A CA 2.254 54.310 52.037 0.031 0.000 0.620 782 A CB -0.950 18.079 19.000 0.048 0.000 0.822 782 A HN 0.405 nan 8.150 nan 0.000 0.443 783 S N -0.601 115.053 115.700 -0.077 0.000 2.365 783 S HA -0.110 4.360 4.470 0.001 0.000 0.225 783 S C 2.018 176.568 174.600 -0.083 0.000 1.039 783 S CA 2.124 60.309 58.200 -0.025 0.000 1.033 783 S CB -0.775 62.435 63.200 0.017 0.000 0.887 783 S HN 0.731 nan 8.310 nan 0.000 0.447 784 G N 0.534 109.204 108.800 -0.216 0.000 2.414 784 G HA2 -0.100 3.861 3.960 0.001 0.000 0.215 784 G HA3 -0.100 3.861 3.960 0.001 0.000 0.215 784 G C 1.530 176.301 174.900 -0.215 0.000 1.188 784 G CA 0.908 45.756 45.100 -0.420 0.000 0.783 784 G HN 0.455 nan 8.290 nan 0.000 0.537 785 V N 1.839 121.651 119.914 -0.171 0.000 2.252 785 V HA -0.215 3.905 4.120 0.001 0.000 0.249 785 V C 3.392 179.282 176.094 -0.341 0.000 1.056 785 V CA 2.261 64.410 62.300 -0.251 0.000 1.022 785 V CB -0.987 30.657 31.823 -0.299 0.000 0.641 785 V HN 0.477 nan 8.190 nan 0.000 0.445 786 A N -1.376 121.307 122.820 -0.228 0.000 1.986 786 A HA -0.339 3.981 4.320 0.001 0.000 0.220 786 A C 2.187 179.795 177.584 0.040 0.000 1.171 786 A CA 2.255 54.236 52.037 -0.094 0.000 0.640 786 A CB -0.973 18.029 19.000 0.003 0.000 0.811 786 A HN 0.778 nan 8.150 nan 0.000 0.451 787 H N -0.114 118.923 119.070 -0.055 0.000 2.293 787 H HA -0.086 4.471 4.556 0.001 0.000 0.300 787 H C 1.948 177.302 175.328 0.044 0.000 1.082 787 H CA 1.884 57.944 56.048 0.021 0.000 1.308 787 H CB -0.114 29.633 29.762 -0.026 0.000 1.375 787 H HN 0.458 nan 8.280 nan 0.000 0.495 788 L N -0.297 120.939 121.223 0.020 0.000 2.017 788 L HA -0.215 4.126 4.340 0.001 0.000 0.208 788 L C 2.621 179.570 176.870 0.131 0.000 1.073 788 L CA 1.411 56.285 54.840 0.056 0.000 0.745 788 L CB -0.829 41.322 42.059 0.154 0.000 0.894 788 L HN 0.450 nan 8.230 nan 0.000 0.432 789 H N -0.664 118.409 119.070 0.005 0.000 2.387 789 H HA -0.160 4.396 4.556 0.001 0.000 0.299 789 H C 2.614 177.937 175.328 -0.009 0.000 1.099 789 H CA 1.252 57.306 56.048 0.009 0.000 1.315 789 H CB 0.107 29.888 29.762 0.032 0.000 1.380 789 H HN 0.420 nan 8.280 nan 0.000 0.513 790 S N 1.188 116.953 115.700 0.109 0.000 2.400 790 S HA -0.111 4.360 4.470 0.001 0.000 0.232 790 S C 1.698 176.285 174.600 -0.021 0.000 1.025 790 S CA 0.879 59.100 58.200 0.035 0.000 0.993 790 S CB -0.422 62.791 63.200 0.021 0.000 0.808 790 S HN 0.351 nan 8.310 nan 0.000 0.478 791 L N 0.547 121.730 121.223 -0.067 0.000 2.685 791 L HA 0.357 4.697 4.340 0.001 0.000 0.233 791 L C 0.276 177.128 176.870 -0.031 0.000 1.173 791 L CA -0.220 54.576 54.840 -0.074 0.000 0.961 791 L CB -0.628 41.349 42.059 -0.137 0.000 1.217 791 L HN 0.234 nan 8.230 nan 0.000 0.478 792 K N 0.995 121.391 120.400 -0.006 0.000 3.096 792 K HA -0.159 4.161 4.320 0.001 0.000 0.266 792 K C -0.300 176.284 176.600 -0.028 0.000 1.043 792 K CA 0.643 56.919 56.287 -0.019 0.000 0.758 792 K CB -1.398 31.086 32.500 -0.028 0.000 1.260 792 K HN 0.358 nan 8.250 nan 0.000 0.481 793 I N 1.634 122.215 120.570 0.018 0.000 2.389 793 I HA 0.322 4.492 4.170 0.001 0.000 0.288 793 I C 0.420 176.588 176.117 0.085 0.000 0.999 793 I CA -0.828 60.490 61.300 0.030 0.000 1.129 793 I CB 1.384 39.430 38.000 0.076 0.000 1.288 793 I HN 0.052 nan 8.210 nan 0.000 0.444 794 I N 5.731 126.300 120.570 -0.002 0.000 2.330 794 I HA 0.194 4.364 4.170 0.001 0.000 0.286 794 I C 0.266 176.414 176.117 0.051 0.000 1.025 794 I CA -0.589 60.736 61.300 0.041 0.000 1.197 794 I CB 0.548 38.531 38.000 -0.029 0.000 1.358 794 I HN 0.530 nan 8.210 nan 0.000 0.467 795 H N 6.661 125.716 119.070 -0.024 0.000 2.815 795 H HA 0.165 4.722 4.556 0.001 0.000 0.350 795 H C 0.349 175.634 175.328 -0.073 0.000 1.080 795 H CA 0.741 56.690 56.048 -0.165 0.000 1.433 795 H CB 1.044 30.658 29.762 -0.248 0.000 1.432 795 H HN 0.488 nan 8.280 nan 0.000 0.592 796 R N 1.697 122.365 120.500 0.280 0.000 2.404 796 R HA 0.053 4.394 4.340 0.001 0.000 0.237 796 R C -0.018 176.375 176.300 0.154 0.000 0.907 796 R CA 0.231 56.437 56.100 0.176 0.000 1.063 796 R CB 0.710 31.074 30.300 0.107 0.000 1.134 796 R HN 0.467 nan 8.270 nan 0.000 0.529 797 D N -0.142 120.393 120.400 0.225 0.000 2.819 797 D HA 0.120 4.761 4.640 0.001 0.000 0.326 797 D C -0.774 175.429 176.300 -0.161 0.000 1.408 797 D CA -0.114 53.936 54.000 0.084 0.000 0.811 797 D CB 0.380 41.267 40.800 0.144 0.000 1.148 797 D HN -0.033 nan 8.370 nan 0.000 0.457 798 L N 1.649 122.639 121.223 -0.388 0.000 2.453 798 L HA 0.238 4.579 4.340 0.001 0.000 0.272 798 L C 0.569 177.225 176.870 -0.356 0.000 1.182 798 L CA 0.563 55.101 54.840 -0.504 0.000 0.858 798 L CB 0.441 42.245 42.059 -0.426 0.000 1.120 798 L HN 0.152 nan 8.230 nan 0.000 0.474 799 K N 2.253 122.366 120.400 -0.480 0.000 2.617 799 K HA 0.408 4.728 4.320 0.001 0.000 0.293 799 K C -2.705 173.480 176.600 -0.692 0.000 1.034 799 K CA -1.393 54.388 56.287 -0.842 0.000 0.884 799 K CB 0.804 32.787 32.500 -0.861 0.000 1.541 799 K HN -0.086 nan 8.250 nan 0.000 0.409 800 P HA -0.128 nan 4.420 nan 0.000 0.218 800 P C 0.678 177.820 177.300 -0.264 0.000 1.149 800 P CA 1.306 64.133 63.100 -0.455 0.000 0.817 800 P CB 0.150 31.564 31.700 -0.477 0.000 0.785 801 Q N -1.163 118.477 119.800 -0.267 0.000 2.291 801 Q HA -0.068 4.272 4.340 0.001 0.000 0.205 801 Q C 1.658 177.592 176.000 -0.110 0.000 0.970 801 Q CA 1.019 56.739 55.803 -0.138 0.000 0.876 801 Q CB -0.764 27.913 28.738 -0.102 0.000 0.935 801 Q HN 0.292 nan 8.270 nan 0.000 0.455 802 N N -0.384 118.225 118.700 -0.151 0.000 2.415 802 N HA 0.075 4.815 4.740 0.001 0.000 0.176 802 N C -0.181 175.279 175.510 -0.084 0.000 1.042 802 N CA 0.364 53.356 53.050 -0.097 0.000 0.902 802 N CB 0.564 38.976 38.487 -0.125 0.000 0.986 802 N HN 0.264 nan 8.380 nan 0.000 0.447 803 I N 2.308 122.805 120.570 -0.122 0.000 2.301 803 I HA 0.156 4.326 4.170 0.001 0.000 0.292 803 I C -0.059 176.016 176.117 -0.071 0.000 1.046 803 I CA -0.265 60.978 61.300 -0.096 0.000 1.282 803 I CB 0.709 38.642 38.000 -0.113 0.000 1.409 803 I HN -0.219 nan 8.210 nan 0.000 0.484 804 L N 6.763 127.953 121.223 -0.054 0.000 2.379 804 L HA 0.546 4.886 4.340 0.001 0.000 0.269 804 L C -0.263 176.569 176.870 -0.064 0.000 1.084 804 L CA -0.793 54.019 54.840 -0.047 0.000 0.802 804 L CB 1.733 43.775 42.059 -0.028 0.000 1.175 804 L HN 0.268 nan 8.230 nan 0.000 0.448 805 V N 1.407 121.287 119.914 -0.058 0.000 2.483 805 V HA 0.360 4.481 4.120 0.001 0.000 0.297 805 V C -0.395 175.679 176.094 -0.032 0.000 1.027 805 V CA -0.213 62.047 62.300 -0.067 0.000 0.855 805 V CB 2.005 33.774 31.823 -0.090 0.000 0.995 805 V HN 0.782 nan 8.190 nan 0.000 0.424 806 S N 2.636 118.323 115.700 -0.022 0.000 2.482 806 S HA 0.443 4.913 4.470 0.001 0.000 0.303 806 S C 0.848 175.525 174.600 0.129 0.000 1.091 806 S CA 0.167 58.418 58.200 0.085 0.000 1.057 806 S CB 1.696 65.006 63.200 0.183 0.000 1.031 806 S HN 0.985 nan 8.310 nan 0.000 0.485 807 T N 0.942 115.572 114.554 0.127 0.000 3.086 807 T HA 0.219 4.569 4.350 0.001 0.000 0.250 807 T C 0.836 175.612 174.700 0.127 0.000 1.074 807 T CA -0.038 62.122 62.100 0.099 0.000 0.988 807 T CB -0.024 68.873 68.868 0.048 0.000 0.988 807 T HN 0.443 nan 8.240 nan 0.000 0.530 808 S N 1.691 117.508 115.700 0.195 0.000 2.558 808 S HA 0.110 4.580 4.470 0.001 0.000 0.288 808 S C 1.729 176.318 174.600 -0.019 0.000 1.318 808 S CA 0.156 58.380 58.200 0.040 0.000 1.056 808 S CB 0.332 63.459 63.200 -0.123 0.000 0.853 808 S HN 0.640 nan 8.310 nan 0.000 0.505 809 S N 5.556 121.221 115.700 -0.059 0.000 2.392 809 S HA -0.242 4.228 4.470 0.001 0.000 0.232 809 S C 1.729 176.277 174.600 -0.087 0.000 1.041 809 S CA 1.488 59.657 58.200 -0.052 0.000 1.026 809 S CB -0.411 62.757 63.200 -0.053 0.000 0.845 809 S HN 0.827 nan 8.310 nan 0.000 0.465 810 R N 0.710 121.081 120.500 -0.215 0.000 2.070 810 R HA 0.046 4.387 4.340 0.001 0.000 0.232 810 R C 2.078 178.293 176.300 -0.143 0.000 1.138 810 R CA 1.651 57.596 56.100 -0.259 0.000 0.936 810 R CB -0.742 29.278 30.300 -0.467 0.000 0.839 810 R HN 0.398 nan 8.270 nan 0.000 0.429 811 F N 0.959 120.915 119.950 0.010 0.000 2.095 811 F HA -0.213 4.314 4.527 0.001 0.000 0.298 811 F C 2.870 178.672 175.800 0.003 0.000 1.104 811 F CA 1.654 59.657 58.000 0.006 0.000 1.232 811 F CB -1.540 37.465 39.000 0.008 0.000 0.987 811 F HN 0.190 nan 8.300 nan 0.000 0.475 812 T N -1.504 113.153 114.554 0.172 0.000 2.857 812 T HA -0.010 4.340 4.350 0.001 0.000 0.266 812 T C 2.182 176.916 174.700 0.057 0.000 1.048 812 T CA 1.021 63.180 62.100 0.098 0.000 1.139 812 T CB -0.796 68.116 68.868 0.073 0.000 0.874 812 T HN 0.174 nan 8.240 nan 0.000 0.455 813 A N 1.920 124.760 122.820 0.034 0.000 1.873 813 A HA -0.038 4.282 4.320 0.001 0.000 0.218 813 A C 1.329 178.923 177.584 0.018 0.000 1.193 813 A CA 1.642 53.688 52.037 0.015 0.000 0.629 813 A CB -1.219 17.778 19.000 -0.005 0.000 0.826 813 A HN 0.652 nan 8.150 nan 0.000 0.447 814 D N -0.886 119.527 120.400 0.022 0.000 2.351 814 D HA 0.358 4.998 4.640 0.001 0.000 0.251 814 D C 0.503 176.816 176.300 0.022 0.000 1.137 814 D CA 0.122 54.133 54.000 0.018 0.000 0.879 814 D CB 0.762 41.572 40.800 0.016 0.000 1.181 814 D HN 0.373 nan 8.370 nan 0.000 0.448 815 Q N 1.896 121.705 119.800 0.015 0.000 2.179 815 Q HA 0.012 4.353 4.340 0.001 0.000 0.213 815 Q C 1.272 177.277 176.000 0.008 0.000 0.833 815 Q CA -0.258 55.554 55.803 0.015 0.000 0.990 815 Q CB 0.597 29.344 28.738 0.016 0.000 1.132 815 Q HN 0.605 nan 8.270 nan 0.000 0.493 816 Q N 1.074 120.876 119.800 0.004 0.000 2.170 816 Q HA -0.162 4.178 4.340 0.001 0.000 0.203 816 Q C 0.902 176.898 176.000 -0.007 0.000 0.976 816 Q CA 1.768 57.569 55.803 -0.002 0.000 0.858 816 Q CB -0.091 28.644 28.738 -0.005 0.000 0.907 816 Q HN 0.380 nan 8.270 nan 0.000 0.433 817 T N 0.065 114.616 114.554 -0.006 0.000 3.256 817 T HA 0.494 4.845 4.350 0.001 0.000 0.237 817 T C 0.502 175.201 174.700 -0.002 0.000 0.908 817 T CA 0.452 62.546 62.100 -0.011 0.000 0.966 817 T CB -0.647 68.209 68.868 -0.021 0.000 1.134 817 T HN 0.593 nan 8.240 nan 0.000 0.573 818 G N 0.239 109.042 108.800 0.004 0.000 2.731 818 G HA2 0.386 4.346 3.960 0.001 0.000 0.686 818 G HA3 0.386 4.346 3.960 0.001 0.000 0.686 818 G C 0.013 174.923 174.900 0.018 0.000 1.395 818 G CA -0.442 44.666 45.100 0.012 0.000 0.870 818 G HN 1.558 nan 8.290 nan 0.000 0.591 819 A N 1.250 124.083 122.820 0.022 0.000 2.396 819 A HA 0.645 4.966 4.320 0.001 0.000 0.279 819 A C 0.495 178.099 177.584 0.033 0.000 1.165 819 A CA 0.713 52.767 52.037 0.027 0.000 0.824 819 A CB 0.208 19.224 19.000 0.026 0.000 1.100 819 A HN 0.810 nan 8.150 nan 0.000 0.516 820 E N 1.848 122.070 120.200 0.037 0.000 2.304 820 E HA 0.205 4.555 4.350 0.001 0.000 0.277 820 E C -0.168 176.461 176.600 0.050 0.000 0.898 820 E CA -0.600 55.826 56.400 0.043 0.000 0.764 820 E CB 1.785 31.507 29.700 0.036 0.000 1.216 820 E HN 0.734 nan 8.360 nan 0.000 0.419 821 N N 1.467 120.199 118.700 0.053 0.000 2.173 821 N HA 0.014 4.754 4.740 0.001 0.000 0.184 821 N C -0.029 175.514 175.510 0.055 0.000 1.025 821 N CA 0.639 53.721 53.050 0.054 0.000 0.852 821 N CB 0.129 38.648 38.487 0.053 0.000 0.998 821 N HN 0.267 nan 8.380 nan 0.000 0.427 822 L N 0.699 121.945 121.223 0.039 0.000 2.312 822 L HA 0.421 4.761 4.340 0.001 0.000 0.281 822 L C 0.116 176.986 176.870 0.001 0.000 1.070 822 L CA -0.801 54.046 54.840 0.012 0.000 0.805 822 L CB 1.135 43.176 42.059 -0.030 0.000 1.174 822 L HN 0.090 nan 8.230 nan 0.000 0.434 823 R N 3.479 123.966 120.500 -0.022 0.000 2.445 823 R HA 0.570 4.910 4.340 0.001 0.000 0.308 823 R C -1.294 174.918 176.300 -0.146 0.000 0.961 823 R CA -0.348 55.688 56.100 -0.107 0.000 0.862 823 R CB 0.945 31.114 30.300 -0.218 0.000 1.144 823 R HN 0.434 nan 8.270 nan 0.000 0.447 824 I N 6.135 126.620 120.570 -0.142 0.000 2.362 824 I HA 0.356 4.526 4.170 0.001 0.000 0.289 824 I C -1.124 174.912 176.117 -0.135 0.000 0.994 824 I CA -0.898 60.329 61.300 -0.122 0.000 1.158 824 I CB 1.410 39.354 38.000 -0.093 0.000 1.315 824 I HN 0.468 nan 8.210 nan 0.000 0.451 825 L N 7.030 128.180 121.223 -0.122 0.000 2.362 825 L HA 0.582 4.922 4.340 0.001 0.000 0.271 825 L C -0.033 176.815 176.870 -0.038 0.000 1.002 825 L CA -0.660 54.121 54.840 -0.098 0.000 0.818 825 L CB 1.929 43.916 42.059 -0.120 0.000 1.298 825 L HN 0.248 nan 8.230 nan 0.000 0.420 826 I N 0.945 121.526 120.570 0.019 0.000 2.412 826 I HA 0.448 4.618 4.170 0.001 0.000 0.296 826 I C 0.695 176.972 176.117 0.267 0.000 0.987 826 I CA -0.203 61.147 61.300 0.084 0.000 1.180 826 I CB 1.763 39.816 38.000 0.089 0.000 1.340 826 I HN 0.778 nan 8.210 nan 0.000 0.455 827 S N 2.074 117.929 115.700 0.258 0.000 2.691 827 S HA 0.075 4.545 4.470 0.001 0.000 0.258 827 S C 0.116 174.942 174.600 0.376 0.000 1.078 827 S CA -0.242 58.161 58.200 0.338 0.000 1.000 827 S CB 0.212 63.495 63.200 0.138 0.000 0.942 827 S HN 0.651 nan 8.310 nan 0.000 0.521 828 D N 0.660 121.118 120.400 0.097 0.000 2.443 828 D HA 0.467 5.108 4.640 0.001 0.000 0.221 828 D C -0.682 175.400 176.300 -0.363 0.000 1.097 828 D CA -0.565 53.432 54.000 -0.005 0.000 0.865 828 D CB 0.268 41.075 40.800 0.012 0.000 1.034 828 D HN 0.206 nan 8.370 nan 0.000 0.511 829 F N 1.825 121.625 119.950 -0.250 0.000 2.639 829 F HA 0.328 4.856 4.527 0.001 0.000 0.302 829 F C 2.076 177.737 175.800 -0.233 0.000 1.097 829 F CA -0.473 57.341 58.000 -0.310 0.000 1.294 829 F CB 0.628 39.481 39.000 -0.246 0.000 1.027 829 F HN 0.516 nan 8.300 nan 0.000 0.550 830 G N 0.444 109.195 108.800 -0.083 0.000 2.404 830 G HA2 -0.153 3.808 3.960 0.001 0.000 0.215 830 G HA3 -0.153 3.808 3.960 0.001 0.000 0.215 830 G C 1.600 176.426 174.900 -0.123 0.000 1.174 830 G CA 0.505 45.544 45.100 -0.101 0.000 0.780 830 G HN 0.318 nan 8.290 nan 0.000 0.537 831 L N 0.766 121.903 121.223 -0.143 0.000 2.418 831 L HA 0.109 4.450 4.340 0.001 0.000 0.218 831 L C 0.979 177.766 176.870 -0.137 0.000 1.125 831 L CA -0.530 54.241 54.840 -0.115 0.000 0.835 831 L CB -0.503 41.516 42.059 -0.068 0.000 0.953 831 L HN 0.163 nan 8.230 nan 0.000 0.454 832 C N 1.341 120.505 119.300 -0.226 0.000 2.641 832 C HA 0.077 4.538 4.460 0.001 0.000 0.412 832 C C 0.800 175.702 174.990 -0.146 0.000 1.312 832 C CA -0.276 58.613 59.018 -0.215 0.000 1.838 832 C CB -0.620 26.985 27.740 -0.226 0.000 2.682 832 C HN 0.297 nan 8.230 nan 0.000 0.627 833 K N 1.864 122.158 120.400 -0.177 0.000 2.427 833 K HA 0.519 4.839 4.320 0.001 0.000 0.252 833 K C -0.913 175.536 176.600 -0.252 0.000 0.931 833 K CA -0.518 55.611 56.287 -0.264 0.000 0.793 833 K CB 0.960 33.166 32.500 -0.490 0.000 1.211 833 K HN 0.661 nan 8.250 nan 0.000 0.426 834 K N 4.770 125.046 120.400 -0.206 0.000 2.156 834 K HA 0.345 4.666 4.320 0.001 0.000 0.271 834 K C -0.796 175.696 176.600 -0.181 0.000 0.995 834 K CA -0.611 55.585 56.287 -0.151 0.000 0.890 834 K CB 0.752 33.197 32.500 -0.092 0.000 1.073 834 K HN 0.592 nan 8.250 nan 0.000 0.454 835 L N 2.784 123.922 121.223 -0.141 0.000 2.417 835 L HA 0.234 4.574 4.340 0.001 0.000 0.268 835 L C 0.963 177.799 176.870 -0.057 0.000 1.158 835 L CA 0.112 54.889 54.840 -0.105 0.000 0.819 835 L CB 0.655 42.679 42.059 -0.058 0.000 1.112 835 L HN 0.915 nan 8.230 nan 0.000 0.458 836 D N 0.692 121.074 120.400 -0.029 0.000 2.319 836 D HA 0.041 4.681 4.640 0.001 0.000 0.235 836 D C 1.397 177.691 176.300 -0.010 0.000 1.304 836 D CA 0.437 54.429 54.000 -0.013 0.000 0.894 836 D CB 0.316 41.120 40.800 0.007 0.000 1.183 836 D HN 0.840 nan 8.370 nan 0.000 0.472 837 S N -1.125 114.571 115.700 -0.006 0.000 2.368 837 S HA 0.084 4.555 4.470 0.001 0.000 0.226 837 S C 1.604 176.204 174.600 -0.000 0.000 1.044 837 S CA 1.469 59.667 58.200 -0.004 0.000 1.062 837 S CB -0.238 62.961 63.200 -0.002 0.000 0.931 837 S HN 1.629 nan 8.310 nan 0.000 0.440 838 G N 0.623 109.426 108.800 0.004 0.000 4.465 838 G HA2 0.642 4.603 3.960 0.001 0.000 0.330 838 G HA3 0.642 4.603 3.960 0.001 0.000 0.330 838 G C -0.534 174.373 174.900 0.012 0.000 1.475 838 G CA 0.318 45.422 45.100 0.007 0.000 0.955 838 G HN 0.922 nan 8.290 nan 0.000 0.516 853 S N 1.348 117.100 115.700 0.087 0.000 2.651 853 S HA 0.451 4.922 4.470 0.001 0.000 0.246 853 S C 1.911 176.546 174.600 0.059 0.000 1.039 853 S CA 0.354 58.605 58.200 0.084 0.000 1.013 853 S CB 0.598 63.815 63.200 0.028 0.000 0.861 853 S HN 0.729 nan 8.310 nan 0.000 0.485 854 G N 0.740 109.570 108.800 0.051 0.000 2.443 854 G HA2 -0.114 3.846 3.960 0.001 0.000 0.219 854 G HA3 -0.114 3.846 3.960 0.001 0.000 0.219 854 G C 0.303 175.105 174.900 -0.164 0.000 1.131 854 G CA 0.206 45.186 45.100 -0.200 0.000 0.775 854 G HN 0.632 nan 8.290 nan 0.000 0.547 855 W N 1.433 122.838 121.300 0.175 0.000 2.817 855 W HA 0.526 5.187 4.660 0.001 0.000 0.433 855 W C 0.211 176.867 176.519 0.228 0.000 0.838 855 W CA -0.909 56.567 57.345 0.219 0.000 2.356 855 W CB 0.397 29.905 29.460 0.081 0.000 1.216 855 W HN -0.200 nan 8.180 nan 0.000 0.793 856 R N 0.704 121.416 120.500 0.354 0.000 2.664 856 R HA 0.743 5.084 4.340 0.001 0.000 0.286 856 R C 0.314 176.654 176.300 0.067 0.000 0.967 856 R CA -0.845 55.380 56.100 0.209 0.000 0.933 856 R CB 0.997 31.341 30.300 0.074 0.000 1.146 856 R HN 0.021 nan 8.270 nan 0.000 0.468 857 A N 2.901 125.596 122.820 -0.209 0.000 2.386 857 A HA 0.272 4.593 4.320 0.001 0.000 0.246 857 A C -1.419 175.762 177.584 -0.672 0.000 1.089 857 A CA -0.953 50.518 52.037 -0.943 0.000 0.790 857 A CB -0.174 18.459 19.000 -0.612 0.000 1.042 857 A HN 0.410 nan 8.150 nan 0.000 0.497 858 P HA -0.214 nan 4.420 nan 0.000 0.215 858 P C 1.221 178.299 177.300 -0.370 0.000 1.157 858 P CA 1.823 64.604 63.100 -0.532 0.000 0.868 858 P CB -0.110 31.145 31.700 -0.742 0.000 0.788 859 E N 0.104 120.082 120.200 -0.372 0.000 2.187 859 E HA -0.194 4.156 4.350 0.001 0.000 0.199 859 E C 1.827 178.308 176.600 -0.197 0.000 1.004 859 E CA 1.213 57.461 56.400 -0.253 0.000 0.813 859 E CB -1.254 28.304 29.700 -0.237 0.000 0.736 859 E HN 0.287 nan 8.360 nan 0.000 0.468 860 L N 0.436 121.543 121.223 -0.192 0.000 2.270 860 L HA -0.000 4.340 4.340 0.001 0.000 0.210 860 L C 2.609 179.412 176.870 -0.111 0.000 1.104 860 L CA 0.451 55.216 54.840 -0.126 0.000 0.804 860 L CB -0.365 41.644 42.059 -0.085 0.000 0.937 860 L HN 0.166 nan 8.230 nan 0.000 0.450 861 L N 0.503 121.639 121.223 -0.143 0.000 2.095 861 L HA -0.047 4.294 4.340 0.001 0.000 0.204 861 L C 1.555 178.367 176.870 -0.096 0.000 1.080 861 L CA 0.707 55.477 54.840 -0.116 0.000 0.759 861 L CB -1.149 40.828 42.059 -0.137 0.000 0.914 861 L HN 0.270 nan 8.230 nan 0.000 0.439 862 E N 1.801 121.936 120.200 -0.108 0.000 2.417 862 E HA 0.340 4.690 4.350 0.001 0.000 0.261 862 E C 0.313 176.872 176.600 -0.067 0.000 1.000 862 E CA 0.519 56.871 56.400 -0.079 0.000 0.919 862 E CB -0.493 29.160 29.700 -0.078 0.000 0.955 862 E HN 0.451 nan 8.360 nan 0.000 0.455 863 E N 1.361 121.530 120.200 -0.051 0.000 2.392 863 E HA 0.459 4.810 4.350 0.001 0.000 0.259 863 E C 0.531 177.106 176.600 -0.041 0.000 1.108 863 E CA -0.016 56.358 56.400 -0.043 0.000 0.916 863 E CB 0.407 30.088 29.700 -0.033 0.000 0.989 863 E HN 1.031 nan 8.360 nan 0.000 0.432 864 S N -0.757 114.920 115.700 -0.037 0.000 2.564 864 S HA 0.517 4.988 4.470 0.001 0.000 0.278 864 S C 0.447 175.030 174.600 -0.028 0.000 1.333 864 S CA -0.050 58.129 58.200 -0.035 0.000 1.048 864 S CB 0.270 63.451 63.200 -0.032 0.000 0.900 864 S HN 1.188 nan 8.310 nan 0.000 0.505 865 N N 1.087 119.771 118.700 -0.027 0.000 2.238 865 N HA 0.405 5.145 4.740 0.001 0.000 0.302 865 N C 0.235 175.733 175.510 -0.020 0.000 1.072 865 N CA -0.838 52.198 53.050 -0.022 0.000 0.792 865 N CB 0.546 39.019 38.487 -0.023 0.000 1.425 865 N HN 0.736 nan 8.380 nan 0.000 0.478 866 N N -0.358 118.332 118.700 -0.017 0.000 2.166 866 N HA -0.093 4.647 4.740 0.001 0.000 0.186 866 N C 1.428 176.929 175.510 -0.015 0.000 1.019 866 N CA 1.188 54.229 53.050 -0.015 0.000 0.856 866 N CB -0.135 38.344 38.487 -0.012 0.000 0.993 866 N HN 0.680 nan 8.380 nan 0.000 0.426 867 L N 0.709 121.923 121.223 -0.016 0.000 2.093 867 L HA -0.110 4.231 4.340 0.001 0.000 0.208 867 L C 1.376 178.235 176.870 -0.019 0.000 1.085 867 L CA 1.107 55.938 54.840 -0.016 0.000 0.755 867 L CB -0.486 41.564 42.059 -0.015 0.000 0.904 867 L HN 0.206 nan 8.230 nan 0.000 0.435 894 K N 0.041 120.415 120.400 -0.043 0.000 2.144 894 K HA 0.916 5.236 4.320 0.001 0.000 0.270 894 K C 0.492 177.052 176.600 -0.067 0.000 1.005 894 K CA 0.630 56.885 56.287 -0.054 0.000 0.932 894 K CB 0.148 32.620 32.500 -0.047 0.000 1.021 894 K HN 1.646 nan 8.250 nan 0.000 0.462 895 R N -0.145 120.299 120.500 -0.094 0.000 2.730 895 R HA 0.897 5.237 4.340 0.001 0.000 0.228 895 R C 0.666 176.886 176.300 -0.134 0.000 1.312 895 R CA 0.229 56.267 56.100 -0.103 0.000 1.093 895 R CB -0.177 30.050 30.300 -0.122 0.000 1.583 895 R HN 1.542 nan 8.270 nan 0.000 0.535 896 R N 0.663 121.079 120.500 -0.142 0.000 2.310 896 R HA 0.681 5.021 4.340 0.001 0.000 0.324 896 R C -0.629 175.528 176.300 -0.238 0.000 0.955 896 R CA -0.555 55.447 56.100 -0.163 0.000 0.830 896 R CB 0.171 30.414 30.300 -0.095 0.000 1.154 896 R HN 0.575 nan 8.270 nan 0.000 0.458 897 L N 2.454 123.422 121.223 -0.426 0.000 2.265 897 L HA 0.530 4.870 4.340 0.001 0.000 0.289 897 L C 0.693 177.399 176.870 -0.273 0.000 1.033 897 L CA -0.614 53.895 54.840 -0.551 0.000 0.814 897 L CB 2.050 43.409 42.059 -1.168 0.000 1.203 897 L HN 0.838 nan 8.230 nan 0.000 0.423 898 T N 1.557 116.065 114.554 -0.077 0.000 2.919 898 T HA 0.334 4.684 4.350 0.001 0.000 0.282 898 T C 1.220 175.946 174.700 0.044 0.000 1.020 898 T CA -0.552 61.564 62.100 0.026 0.000 0.994 898 T CB 1.294 70.154 68.868 -0.015 0.000 1.180 898 T HN 0.616 nan 8.240 nan 0.000 0.566 899 R N 0.542 121.018 120.500 -0.040 0.000 2.241 899 R HA -0.051 4.290 4.340 0.001 0.000 0.224 899 R C 2.542 178.790 176.300 -0.086 0.000 1.101 899 R CA 1.450 57.427 56.100 -0.206 0.000 0.995 899 R CB -0.335 29.639 30.300 -0.544 0.000 0.870 899 R HN 0.728 nan 8.270 nan 0.000 0.463 900 S N 1.596 117.289 115.700 -0.011 0.000 2.399 900 S HA -0.193 4.278 4.470 0.001 0.000 0.231 900 S C 2.047 176.696 174.600 0.082 0.000 1.022 900 S CA 1.219 59.449 58.200 0.049 0.000 0.983 900 S CB -0.613 62.607 63.200 0.032 0.000 0.803 900 S HN 0.549 nan 8.310 nan 0.000 0.480 901 I N 1.489 122.090 120.570 0.050 0.000 2.229 901 I HA -0.314 3.856 4.170 0.001 0.000 0.250 901 I C 1.644 177.847 176.117 0.145 0.000 1.096 901 I CA 2.463 63.801 61.300 0.064 0.000 1.358 901 I CB -0.476 37.553 38.000 0.048 0.000 1.047 901 I HN 0.095 nan 8.210 nan 0.000 0.422 902 D N 1.112 121.607 120.400 0.158 0.000 2.097 902 D HA -0.123 4.517 4.640 0.001 0.000 0.197 902 D C 2.153 178.542 176.300 0.148 0.000 0.984 902 D CA 1.340 55.446 54.000 0.178 0.000 0.826 902 D CB -0.187 40.797 40.800 0.307 0.000 0.973 902 D HN 0.386 nan 8.370 nan 0.000 0.460 903 I N 0.562 121.227 120.570 0.158 0.000 2.335 903 I HA -0.201 3.969 4.170 0.001 0.000 0.251 903 I C 2.131 178.264 176.117 0.026 0.000 1.129 903 I CA 0.469 61.807 61.300 0.063 0.000 1.402 903 I CB -0.920 37.120 38.000 0.068 0.000 1.069 903 I HN -0.034 nan 8.210 nan 0.000 0.424 904 F N 1.489 121.431 119.950 -0.015 0.000 2.046 904 F HA -0.302 4.226 4.527 0.000 0.000 0.297 904 F C 2.738 178.550 175.800 0.020 0.000 1.123 904 F CA 2.196 60.197 58.000 0.001 0.000 1.199 904 F CB -0.263 38.757 39.000 0.033 0.000 0.972 904 F HN 0.074 nan 8.300 nan 0.000 0.474 905 S N 0.769 116.583 115.700 0.190 0.000 2.370 905 S HA -0.289 4.182 4.470 0.001 0.000 0.226 905 S C 2.111 176.707 174.600 -0.006 0.000 1.033 905 S CA 1.576 59.857 58.200 0.136 0.000 1.011 905 S CB -0.685 62.604 63.200 0.148 0.000 0.852 905 S HN 0.450 nan 8.310 nan 0.000 0.457 906 M N 1.488 121.046 119.600 -0.069 0.000 2.082 906 M HA -0.139 4.342 4.480 0.001 0.000 0.258 906 M C 2.436 178.529 176.300 -0.346 0.000 1.069 906 M CA 1.866 57.081 55.300 -0.140 0.000 1.102 906 M CB -1.053 31.429 32.600 -0.198 0.000 1.336 906 M HN 0.540 nan 8.290 nan 0.000 0.404 907 G N -0.687 107.843 108.800 -0.451 0.000 2.440 907 G HA2 -0.244 3.717 3.960 0.001 0.000 0.218 907 G HA3 -0.244 3.717 3.960 0.001 0.000 0.218 907 G C 1.438 176.139 174.900 -0.332 0.000 1.154 907 G CA 1.196 45.972 45.100 -0.541 0.000 0.767 907 G HN 0.528 nan 8.290 nan 0.000 0.552 908 C N -0.089 119.045 119.300 -0.276 0.000 2.466 908 C HA 0.046 4.506 4.460 0.001 0.000 0.278 908 C C 3.060 178.152 174.990 0.171 0.000 1.288 908 C CA 0.583 59.489 59.018 -0.186 0.000 1.722 908 C CB -0.858 26.738 27.740 -0.240 0.000 2.017 908 C HN 0.297 nan 8.230 nan 0.000 0.488 909 V N 0.758 120.818 119.914 0.242 0.000 2.392 909 V HA -0.217 3.903 4.120 0.001 0.000 0.249 909 V C 2.213 178.546 176.094 0.397 0.000 1.059 909 V CA 1.985 64.459 62.300 0.290 0.000 1.051 909 V CB -0.858 31.041 31.823 0.127 0.000 0.658 909 V HN 0.345 nan 8.190 nan 0.000 0.455 910 F N -0.501 119.483 119.950 0.057 0.000 2.069 910 F HA -0.166 4.362 4.527 0.000 0.000 0.298 910 F C 2.360 178.192 175.800 0.053 0.000 1.113 910 F CA 1.426 59.448 58.000 0.037 0.000 1.214 910 F CB -1.329 37.668 39.000 -0.005 0.000 0.978 910 F HN 0.148 nan 8.300 nan 0.000 0.474 911 Y N -0.534 119.847 120.300 0.135 0.000 2.070 911 Y HA -0.361 4.189 4.550 0.000 0.000 0.280 911 Y C 2.657 178.610 175.900 0.088 0.000 1.148 911 Y CA 1.852 59.969 58.100 0.028 0.000 1.125 911 Y CB -1.373 37.033 38.460 -0.090 0.000 0.975 911 Y HN 0.162 nan 8.280 nan 0.000 0.492 912 Y N 0.066 120.432 120.300 0.109 0.000 2.073 912 Y HA -0.437 4.114 4.550 0.000 0.000 0.270 912 Y C 2.285 178.175 175.900 -0.017 0.000 1.226 912 Y CA 2.332 60.483 58.100 0.084 0.000 1.117 912 Y CB -0.563 38.034 38.460 0.229 0.000 0.939 912 Y HN 0.196 nan 8.280 nan 0.000 0.504 913 I N -0.191 120.351 120.570 -0.047 0.000 2.072 913 I HA -0.363 3.808 4.170 0.001 0.000 0.235 913 I C 2.223 178.218 176.117 -0.202 0.000 1.058 913 I CA 1.669 62.883 61.300 -0.143 0.000 1.320 913 I CB -0.555 37.413 38.000 -0.053 0.000 1.047 913 I HN 0.221 nan 8.210 nan 0.000 0.397 914 L N 0.549 121.654 121.223 -0.198 0.000 2.265 914 L HA -0.145 4.196 4.340 0.001 0.000 0.215 914 L C 2.316 178.974 176.870 -0.352 0.000 1.117 914 L CA 1.170 55.862 54.840 -0.248 0.000 0.782 914 L CB -0.641 41.300 42.059 -0.196 0.000 0.914 914 L HN 0.371 nan 8.230 nan 0.000 0.441 915 S N -1.109 114.295 115.700 -0.493 0.000 2.631 915 S HA 0.121 4.591 4.470 0.001 0.000 0.217 915 S C 1.307 175.711 174.600 -0.326 0.000 0.958 915 S CA 0.400 58.257 58.200 -0.572 0.000 0.920 915 S CB -0.181 62.444 63.200 -0.957 0.000 0.776 915 S HN 0.357 nan 8.310 nan 0.000 0.517 916 K N 0.222 120.450 120.400 -0.287 0.000 3.012 916 K HA -0.071 4.249 4.320 0.001 0.000 0.259 916 K C 1.382 177.836 176.600 -0.243 0.000 0.989 916 K CA 1.260 57.409 56.287 -0.229 0.000 0.728 916 K CB -2.849 29.559 32.500 -0.154 0.000 1.260 916 K HN 2.133 nan 8.250 nan 0.000 0.480 917 G N -2.215 106.364 108.800 -0.368 0.000 2.205 917 G HA2 -0.104 3.857 3.960 0.001 0.000 0.180 917 G HA3 -0.104 3.857 3.960 0.001 0.000 0.180 917 G C 0.229 175.235 174.900 0.177 0.000 1.004 917 G CA 0.222 45.146 45.100 -0.294 0.000 0.670 917 G HN 0.763 nan 8.290 nan 0.000 0.496 918 K N 0.183 120.652 120.400 0.114 0.000 2.117 918 K HA 0.487 4.808 4.320 0.001 0.000 0.240 918 K C -0.530 176.330 176.600 0.435 0.000 1.031 918 K CA -0.513 55.927 56.287 0.255 0.000 0.909 918 K CB 0.787 33.410 32.500 0.205 0.000 1.097 918 K HN 0.279 nan 8.250 nan 0.000 0.492 919 H N 0.760 119.992 119.070 0.270 0.000 2.572 919 H HA 0.209 4.766 4.556 0.001 0.000 0.359 919 H C -2.091 173.241 175.328 0.006 0.000 1.134 919 H CA -2.116 53.995 56.048 0.106 0.000 1.187 919 H CB 2.069 31.752 29.762 -0.131 0.000 1.597 919 H HN 0.164 nan 8.280 nan 0.000 0.524 920 P HA -0.061 nan 4.420 nan 0.000 0.219 920 P C 0.796 177.917 177.300 -0.299 0.000 1.150 920 P CA 0.988 63.750 63.100 -0.564 0.000 0.814 920 P CB 0.112 31.167 31.700 -1.075 0.000 0.787 921 F N -1.265 118.827 119.950 0.238 0.000 2.754 921 F HA 0.375 4.902 4.527 0.000 0.000 0.297 921 F C 1.770 177.531 175.800 -0.065 0.000 1.122 921 F CA 0.803 58.836 58.000 0.054 0.000 1.400 921 F CB -0.564 38.427 39.000 -0.015 0.000 1.117 921 F HN -0.004 nan 8.300 nan 0.000 0.587 922 G N -0.533 108.299 108.800 0.054 0.000 2.337 922 G HA2 0.147 4.107 3.960 0.001 0.000 0.197 922 G HA3 0.147 4.107 3.960 0.001 0.000 0.197 922 G C -0.617 174.273 174.900 -0.016 0.000 1.238 922 G CA -0.633 44.492 45.100 0.042 0.000 1.119 922 G HN 0.327 nan 8.290 nan 0.000 0.514 923 D N 0.413 120.830 120.400 0.028 0.000 2.525 923 D HA 0.606 5.246 4.640 0.001 0.000 0.235 923 D C 1.861 178.132 176.300 -0.048 0.000 1.137 923 D CA 1.786 55.813 54.000 0.044 0.000 0.868 923 D CB 0.120 40.997 40.800 0.127 0.000 1.180 923 D HN 1.855 nan 8.370 nan 0.000 0.465 924 K N 0.186 120.513 120.400 -0.120 0.000 2.144 924 K HA -0.210 4.111 4.320 0.001 0.000 0.209 924 K C 1.862 178.242 176.600 -0.367 0.000 1.047 924 K CA 2.433 58.544 56.287 -0.295 0.000 0.927 924 K CB -1.256 31.024 32.500 -0.367 0.000 0.716 924 K HN 0.771 nan 8.250 nan 0.000 0.454 925 Y N 1.207 121.482 120.300 -0.040 0.000 2.263 925 Y HA -0.073 4.477 4.550 0.001 0.000 0.292 925 Y C 2.997 178.869 175.900 -0.047 0.000 1.130 925 Y CA 1.450 59.528 58.100 -0.036 0.000 1.179 925 Y CB -0.083 38.366 38.460 -0.018 0.000 0.998 925 Y HN 0.263 nan 8.280 nan 0.000 0.532 926 S N -0.078 115.678 115.700 0.094 0.000 2.453 926 S HA -0.097 4.374 4.470 0.001 0.000 0.231 926 S C 1.864 176.446 174.600 -0.030 0.000 1.005 926 S CA 0.636 58.859 58.200 0.038 0.000 0.949 926 S CB -0.183 63.046 63.200 0.050 0.000 0.774 926 S HN 0.400 nan 8.310 nan 0.000 0.510 927 R N 1.453 121.884 120.500 -0.116 0.000 2.075 927 R HA -0.105 4.235 4.340 0.001 0.000 0.230 927 R C 2.442 178.636 176.300 -0.177 0.000 1.140 927 R CA 1.613 57.588 56.100 -0.208 0.000 0.928 927 R CB -0.433 29.612 30.300 -0.426 0.000 0.834 927 R HN 0.366 nan 8.270 nan 0.000 0.429 928 E N 0.372 120.478 120.200 -0.156 0.000 2.086 928 E HA -0.259 4.092 4.350 0.001 0.000 0.200 928 E C 2.071 178.595 176.600 -0.128 0.000 1.012 928 E CA 2.058 58.378 56.400 -0.133 0.000 0.812 928 E CB -0.084 29.562 29.700 -0.090 0.000 0.743 928 E HN 0.255 nan 8.360 nan 0.000 0.453 929 S N 0.142 115.789 115.700 -0.088 0.000 2.348 929 S HA -0.198 4.272 4.470 0.001 0.000 0.221 929 S C 1.871 176.416 174.600 -0.091 0.000 1.033 929 S CA 1.441 59.599 58.200 -0.070 0.000 1.010 929 S CB -0.438 62.742 63.200 -0.034 0.000 0.891 929 S HN 0.262 nan 8.310 nan 0.000 0.442 930 N N 1.734 120.384 118.700 -0.082 0.000 2.060 930 N HA -0.091 4.649 4.740 0.001 0.000 0.195 930 N C 1.856 177.215 175.510 -0.252 0.000 1.028 930 N CA 1.821 54.831 53.050 -0.067 0.000 0.861 930 N CB -0.719 37.810 38.487 0.070 0.000 1.029 930 N HN 0.529 nan 8.380 nan 0.000 0.428 931 I N 1.437 121.677 120.570 -0.549 0.000 2.151 931 I HA -0.276 3.894 4.170 0.001 0.000 0.243 931 I C 2.077 177.998 176.117 -0.326 0.000 1.080 931 I CA 1.069 61.873 61.300 -0.826 0.000 1.339 931 I CB -0.245 37.417 38.000 -0.563 0.000 1.039 931 I HN 0.103 nan 8.210 nan 0.000 0.409 932 I N 0.113 120.568 120.570 -0.192 0.000 2.315 932 I HA -0.234 3.937 4.170 0.001 0.000 0.248 932 I C 2.531 178.681 176.117 0.056 0.000 1.117 932 I CA 1.325 62.589 61.300 -0.061 0.000 1.404 932 I CB -0.644 37.319 38.000 -0.062 0.000 1.071 932 I HN 0.233 nan 8.210 nan 0.000 0.419 933 R N 0.918 121.410 120.500 -0.014 0.000 2.148 933 R HA 0.036 4.376 4.340 0.001 0.000 0.223 933 R C 1.375 177.665 176.300 -0.016 0.000 1.088 933 R CA 0.833 56.918 56.100 -0.025 0.000 0.985 933 R CB -0.166 30.114 30.300 -0.033 0.000 0.880 933 R HN 0.519 nan 8.270 nan 0.000 0.451 934 G N 1.218 110.062 108.800 0.072 0.000 2.171 934 G HA2 -0.226 3.734 3.960 0.001 0.000 0.238 934 G HA3 -0.226 3.734 3.960 0.001 0.000 0.238 934 G C -0.011 174.970 174.900 0.136 0.000 1.039 934 G CA -0.376 44.841 45.100 0.195 0.000 0.759 934 G HN 0.194 nan 8.290 nan 0.000 0.501 935 I N 1.014 121.667 120.570 0.139 0.000 2.304 935 I HA 0.587 4.758 4.170 0.001 0.000 0.291 935 I C 0.471 176.802 176.117 0.355 0.000 1.018 935 I CA -0.662 60.687 61.300 0.081 0.000 1.260 935 I CB 0.346 38.376 38.000 0.050 0.000 1.390 935 I HN 0.223 nan 8.210 nan 0.000 0.475 936 F N 4.021 124.104 119.950 0.222 0.000 2.664 936 F HA 0.791 5.319 4.527 0.000 0.000 0.317 936 F C -0.598 175.140 175.800 -0.103 0.000 1.108 936 F CA -1.257 56.735 58.000 -0.013 0.000 0.957 936 F CB 1.594 40.333 39.000 -0.435 0.000 1.365 936 F HN 0.231 nan 8.300 nan 0.000 0.475 937 S N 0.638 116.434 115.700 0.159 0.000 2.549 937 S HA 0.722 5.193 4.470 0.001 0.000 0.280 937 S C -0.996 173.545 174.600 -0.099 0.000 1.109 937 S CA -0.749 57.501 58.200 0.083 0.000 0.905 937 S CB 1.448 64.668 63.200 0.033 0.000 1.081 937 S HN 0.831 nan 8.310 nan 0.000 0.477 938 L N 2.903 124.094 121.223 -0.054 0.000 3.289 938 L HA 0.397 4.738 4.340 0.001 0.000 0.291 938 L C 0.216 177.182 176.870 0.160 0.000 1.279 938 L CA -0.238 54.526 54.840 -0.126 0.000 1.025 938 L CB 0.350 42.334 42.059 -0.124 0.000 1.413 938 L HN 0.562 nan 8.230 nan 0.000 0.593 939 D N 1.183 121.666 120.400 0.137 0.000 2.378 939 D HA -0.081 4.560 4.640 0.001 0.000 0.222 939 D C 0.774 177.157 176.300 0.138 0.000 0.980 939 D CA 1.045 55.118 54.000 0.121 0.000 0.907 939 D CB 0.410 41.258 40.800 0.081 0.000 0.899 939 D HN 0.479 nan 8.370 nan 0.000 0.527 940 E N 0.181 120.520 120.200 0.231 0.000 2.939 940 E HA 0.174 4.524 4.350 0.001 0.000 0.215 940 E C 0.061 176.633 176.600 -0.046 0.000 1.025 940 E CA -0.210 56.253 56.400 0.106 0.000 1.259 940 E CB 0.378 30.151 29.700 0.122 0.000 1.228 940 E HN 0.181 nan 8.360 nan 0.000 0.443 941 M N 1.389 120.963 119.600 -0.042 0.000 3.237 941 M HA 0.112 4.592 4.480 0.001 0.000 0.266 941 M C 0.770 176.977 176.300 -0.155 0.000 1.456 941 M CA 0.196 55.401 55.300 -0.158 0.000 1.593 941 M CB -0.097 32.453 32.600 -0.084 0.000 1.129 941 M HN -0.089 nan 8.290 nan 0.000 0.547 942 K N 0.392 120.685 120.400 -0.178 0.000 2.097 942 K HA -0.100 4.221 4.320 0.001 0.000 0.206 942 K C 1.791 178.245 176.600 -0.244 0.000 1.049 942 K CA 1.298 57.485 56.287 -0.167 0.000 0.933 942 K CB -0.124 32.290 32.500 -0.143 0.000 0.717 942 K HN 0.621 nan 8.250 nan 0.000 0.442 943 C N 0.611 119.750 119.300 -0.268 0.000 2.432 943 C HA 0.057 4.518 4.460 0.001 0.000 0.282 943 C C 0.559 175.326 174.990 -0.371 0.000 1.388 943 C CA -0.089 58.731 59.018 -0.330 0.000 1.777 943 C CB -0.679 26.883 27.740 -0.297 0.000 1.882 943 C HN 0.262 nan 8.230 nan 0.000 0.520 944 L N 0.860 121.916 121.223 -0.279 0.000 2.260 944 L HA 0.247 4.588 4.340 0.001 0.000 0.289 944 L C 1.174 177.922 176.870 -0.204 0.000 1.057 944 L CA -0.387 54.326 54.840 -0.213 0.000 0.811 944 L CB 0.516 42.501 42.059 -0.123 0.000 1.184 944 L HN 0.309 nan 8.230 nan 0.000 0.429 945 H N 0.399 119.432 119.070 -0.060 0.000 2.470 945 H HA -0.004 4.553 4.556 0.001 0.000 0.289 945 H C 0.132 175.443 175.328 -0.028 0.000 1.033 945 H CA 0.517 56.539 56.048 -0.043 0.000 1.331 945 H CB 0.311 30.050 29.762 -0.039 0.000 1.414 945 H HN 0.533 nan 8.280 nan 0.000 0.545 946 D N 0.560 121.012 120.400 0.086 0.000 2.313 946 D HA 0.060 4.700 4.640 0.001 0.000 0.239 946 D C 1.026 177.345 176.300 0.033 0.000 1.142 946 D CA -0.330 53.707 54.000 0.062 0.000 0.847 946 D CB 0.804 41.647 40.800 0.072 0.000 1.082 946 D HN 0.072 nan 8.370 nan 0.000 0.480 947 R N 1.862 122.376 120.500 0.024 0.000 2.127 947 R HA -0.142 4.199 4.340 0.001 0.000 0.238 947 R C 2.051 178.361 176.300 0.017 0.000 1.134 947 R CA 1.546 57.650 56.100 0.007 0.000 0.975 947 R CB -0.191 30.102 30.300 -0.013 0.000 0.865 947 R HN 0.528 nan 8.270 nan 0.000 0.447 948 S N 1.309 117.031 115.700 0.038 0.000 2.345 948 S HA -0.114 4.357 4.470 0.001 0.000 0.220 948 S C 2.046 176.675 174.600 0.048 0.000 1.031 948 S CA 0.805 59.041 58.200 0.059 0.000 0.996 948 S CB -0.512 62.750 63.200 0.103 0.000 0.882 948 S HN 0.100 nan 8.310 nan 0.000 0.445 949 L N 1.706 122.951 121.223 0.037 0.000 2.081 949 L HA -0.087 4.253 4.340 0.001 0.000 0.212 949 L C 2.560 179.416 176.870 -0.023 0.000 1.080 949 L CA 1.452 56.288 54.840 -0.007 0.000 0.754 949 L CB -0.759 41.288 42.059 -0.020 0.000 0.893 949 L HN 0.388 nan 8.230 nan 0.000 0.433 950 I N -0.804 119.760 120.570 -0.008 0.000 2.179 950 I HA -0.321 3.849 4.170 0.001 0.000 0.242 950 I C 2.728 178.857 176.117 0.021 0.000 1.088 950 I CA 1.245 62.543 61.300 -0.003 0.000 1.357 950 I CB -0.906 37.095 38.000 0.002 0.000 1.051 950 I HN 0.265 nan 8.210 nan 0.000 0.409 951 A N 0.899 123.742 122.820 0.039 0.000 1.892 951 A HA -0.265 4.055 4.320 0.001 0.000 0.218 951 A C 2.195 179.828 177.584 0.083 0.000 1.188 951 A CA 2.119 54.206 52.037 0.082 0.000 0.631 951 A CB -0.703 18.355 19.000 0.097 0.000 0.822 951 A HN 0.423 nan 8.150 nan 0.000 0.447 952 E N -0.356 119.870 120.200 0.043 0.000 2.038 952 E HA -0.091 4.259 4.350 0.001 0.000 0.195 952 E C 2.351 178.938 176.600 -0.021 0.000 1.000 952 E CA 1.430 57.848 56.400 0.029 0.000 0.803 952 E CB -0.367 29.301 29.700 -0.053 0.000 0.750 952 E HN 0.603 nan 8.360 nan 0.000 0.448 953 A N 0.393 123.165 122.820 -0.079 0.000 1.865 953 A HA -0.230 4.090 4.320 0.001 0.000 0.217 953 A C 2.398 179.931 177.584 -0.085 0.000 1.191 953 A CA 2.225 54.188 52.037 -0.123 0.000 0.623 953 A CB -1.210 17.746 19.000 -0.074 0.000 0.826 953 A HN 0.284 nan 8.150 nan 0.000 0.444 954 T N 0.263 114.810 114.554 -0.013 0.000 2.653 954 T HA -0.241 4.109 4.350 0.001 0.000 0.268 954 T C 1.762 176.458 174.700 -0.006 0.000 1.035 954 T CA 1.609 63.714 62.100 0.008 0.000 1.154 954 T CB -0.559 68.347 68.868 0.062 0.000 0.862 954 T HN 0.687 nan 8.240 nan 0.000 0.441 955 D N 0.884 121.302 120.400 0.030 0.000 2.103 955 D HA -0.143 4.498 4.640 0.001 0.000 0.190 955 D C 2.279 178.565 176.300 -0.024 0.000 0.997 955 D CA 1.332 55.367 54.000 0.059 0.000 0.833 955 D CB -0.179 40.717 40.800 0.160 0.000 0.961 955 D HN 0.238 nan 8.370 nan 0.000 0.447 956 L N 1.550 122.634 121.223 -0.232 0.000 1.970 956 L HA -0.156 4.185 4.340 0.001 0.000 0.212 956 L C 2.482 179.200 176.870 -0.255 0.000 1.071 956 L CA 1.560 56.133 54.840 -0.446 0.000 0.751 956 L CB -1.141 40.336 42.059 -0.970 0.000 0.889 956 L HN 0.172 nan 8.230 nan 0.000 0.432 957 I N -0.118 120.313 120.570 -0.232 0.000 2.163 957 I HA -0.327 3.843 4.170 0.001 0.000 0.243 957 I C 2.519 178.450 176.117 -0.309 0.000 1.085 957 I CA 1.598 62.743 61.300 -0.258 0.000 1.347 957 I CB -0.968 36.916 38.000 -0.193 0.000 1.044 957 I HN 0.452 nan 8.210 nan 0.000 0.408 958 S N 0.900 116.455 115.700 -0.242 0.000 2.370 958 S HA -0.258 4.213 4.470 0.001 0.000 0.226 958 S C 1.882 176.429 174.600 -0.088 0.000 1.033 958 S CA 1.179 59.244 58.200 -0.224 0.000 1.011 958 S CB -0.671 62.551 63.200 0.037 0.000 0.852 958 S HN 0.537 nan 8.310 nan 0.000 0.457 959 Q N 0.720 120.495 119.800 -0.042 0.000 2.084 959 Q HA 0.019 4.359 4.340 0.001 0.000 0.202 959 Q C 2.364 178.353 176.000 -0.018 0.000 0.978 959 Q CA 1.436 57.245 55.803 0.010 0.000 0.844 959 Q CB -0.408 28.346 28.738 0.027 0.000 0.898 959 Q HN 0.564 nan 8.270 nan 0.000 0.426 960 M N 0.658 120.191 119.600 -0.112 0.000 2.082 960 M HA -0.164 4.316 4.480 0.001 0.000 0.258 960 M C 1.981 178.225 176.300 -0.092 0.000 1.069 960 M CA 1.371 56.583 55.300 -0.147 0.000 1.102 960 M CB -0.251 32.159 32.600 -0.315 0.000 1.336 960 M HN 0.311 nan 8.290 nan 0.000 0.404 961 I N -2.209 118.255 120.570 -0.177 0.000 3.874 961 I HA 0.189 4.360 4.170 0.001 0.000 0.331 961 I C -0.010 176.287 176.117 0.299 0.000 1.489 961 I CA -0.399 60.797 61.300 -0.172 0.000 1.187 961 I CB -0.500 37.122 38.000 -0.630 0.000 1.150 961 I HN 0.003 nan 8.210 nan 0.000 0.412 962 D N 1.983 122.547 120.400 0.272 0.000 2.414 962 D HA -0.109 4.531 4.640 0.001 0.000 0.242 962 D C 1.039 177.551 176.300 0.354 0.000 1.129 962 D CA 0.116 54.311 54.000 0.325 0.000 0.885 962 D CB 0.679 41.603 40.800 0.207 0.000 1.198 962 D HN 0.359 nan 8.370 nan 0.000 0.437 963 H N 2.952 122.175 119.070 0.256 0.000 2.457 963 H HA -0.163 4.393 4.556 0.000 0.000 0.297 963 H C -0.224 175.127 175.328 0.040 0.000 1.092 963 H CA 0.979 57.102 56.048 0.124 0.000 1.309 963 H CB 0.487 30.303 29.762 0.090 0.000 1.382 963 H HN 0.397 nan 8.280 nan 0.000 0.535 964 D N -0.141 120.363 120.400 0.173 0.000 2.373 964 D HA 0.120 4.760 4.640 0.001 0.000 0.227 964 D C -1.789 174.542 176.300 0.052 0.000 1.091 964 D CA -2.425 51.633 54.000 0.097 0.000 0.840 964 D CB 1.684 42.551 40.800 0.113 0.000 1.060 964 D HN 0.045 nan 8.370 nan 0.000 0.502 965 P HA -0.136 nan 4.420 nan 0.000 0.217 965 P C 1.396 178.713 177.300 0.027 0.000 1.151 965 P CA 1.039 64.139 63.100 -0.000 0.000 0.849 965 P CB 0.272 31.949 31.700 -0.039 0.000 0.787 966 L N -1.164 120.076 121.223 0.028 0.000 2.291 966 L HA -0.076 4.264 4.340 0.001 0.000 0.214 966 L C 2.145 179.044 176.870 0.049 0.000 1.120 966 L CA 1.404 56.264 54.840 0.034 0.000 0.799 966 L CB -0.756 41.319 42.059 0.027 0.000 0.925 966 L HN -0.079 nan 8.230 nan 0.000 0.446 967 K N 0.149 120.586 120.400 0.061 0.000 2.305 967 K HA 0.075 4.395 4.320 0.001 0.000 0.199 967 K C 0.436 177.081 176.600 0.076 0.000 1.047 967 K CA 0.138 56.467 56.287 0.070 0.000 0.976 967 K CB 0.095 32.645 32.500 0.082 0.000 0.765 967 K HN 0.282 nan 8.250 nan 0.000 0.474 968 R N 2.739 123.286 120.500 0.079 0.000 2.442 968 R HA 0.090 4.431 4.340 0.001 0.000 0.291 968 R C -2.294 174.050 176.300 0.073 0.000 1.069 968 R CA -1.506 54.640 56.100 0.078 0.000 1.022 968 R CB -0.113 30.243 30.300 0.093 0.000 0.976 968 R HN 0.034 nan 8.270 nan 0.000 0.443 969 P HA -0.049 nan 4.420 nan 0.000 0.269 969 P C 0.063 177.418 177.300 0.092 0.000 1.215 969 P CA -0.225 62.927 63.100 0.086 0.000 0.780 969 P CB 0.603 32.358 31.700 0.092 0.000 0.898 970 T N -1.382 113.237 114.554 0.109 0.000 2.726 970 T HA 0.295 4.646 4.350 0.001 0.000 0.294 970 T C 1.506 176.287 174.700 0.135 0.000 1.013 970 T CA 0.211 62.387 62.100 0.127 0.000 0.996 970 T CB 0.188 69.131 68.868 0.125 0.000 1.016 970 T HN 0.393 nan 8.240 nan 0.000 0.529 971 A N 1.296 124.215 122.820 0.165 0.000 1.877 971 A HA 0.004 4.324 4.320 0.001 0.000 0.216 971 A C 2.397 180.042 177.584 0.101 0.000 1.186 971 A CA 1.912 54.015 52.037 0.110 0.000 0.620 971 A CB -1.004 18.033 19.000 0.062 0.000 0.822 971 A HN 0.840 nan 8.150 nan 0.000 0.443 972 M N -0.357 119.312 119.600 0.116 0.000 2.117 972 M HA -0.088 4.393 4.480 0.001 0.000 0.262 972 M C 1.996 178.378 176.300 0.136 0.000 1.065 972 M CA 1.994 57.362 55.300 0.113 0.000 1.114 972 M CB -0.364 32.305 32.600 0.115 0.000 1.361 972 M HN 0.442 nan 8.290 nan 0.000 0.408 973 K N -0.791 119.697 120.400 0.148 0.000 2.113 973 K HA -0.160 4.160 4.320 0.001 0.000 0.208 973 K C 1.626 178.345 176.600 0.200 0.000 1.047 973 K CA 1.620 58.007 56.287 0.167 0.000 0.928 973 K CB -0.224 32.369 32.500 0.156 0.000 0.716 973 K HN 0.216 nan 8.250 nan 0.000 0.446 974 V N 1.457 121.483 119.914 0.187 0.000 2.324 974 V HA -0.277 3.844 4.120 0.001 0.000 0.250 974 V C 2.139 178.453 176.094 0.367 0.000 1.060 974 V CA 1.810 64.257 62.300 0.246 0.000 1.042 974 V CB -0.354 31.579 31.823 0.184 0.000 0.650 974 V HN 0.352 nan 8.190 nan 0.000 0.450 975 L N -0.349 121.005 121.223 0.219 0.000 2.376 975 L HA -0.035 4.305 4.340 0.001 0.000 0.219 975 L C 2.212 179.256 176.870 0.290 0.000 1.133 975 L CA 0.962 55.878 54.840 0.128 0.000 0.816 975 L CB -0.380 41.676 42.059 -0.005 0.000 0.933 975 L HN 0.336 nan 8.230 nan 0.000 0.449 976 R N -1.872 118.807 120.500 0.299 0.000 2.359 976 R HA 0.109 4.449 4.340 0.001 0.000 0.231 976 R C 0.540 177.033 176.300 0.321 0.000 0.913 976 R CA -0.241 56.066 56.100 0.345 0.000 1.075 976 R CB -0.267 30.180 30.300 0.246 0.000 1.087 976 R HN 0.252 nan 8.270 nan 0.000 0.515 977 H N 2.444 121.612 119.070 0.164 0.000 2.771 977 H HA 0.042 4.599 4.556 0.001 0.000 0.364 977 H C -1.623 173.320 175.328 -0.642 0.000 1.133 977 H CA -1.295 54.640 56.048 -0.187 0.000 1.423 977 H CB 1.522 31.205 29.762 -0.131 0.000 1.425 977 H HN -0.195 nan 8.280 nan 0.000 0.606 978 P HA -0.146 nan 4.420 nan 0.000 0.222 978 P C 1.680 178.436 177.300 -0.907 0.000 1.147 978 P CA 0.380 62.222 63.100 -2.097 0.000 0.790 978 P CB 0.173 30.653 31.700 -2.033 0.000 0.780 979 L N -1.133 119.843 121.223 -0.412 0.000 2.043 979 L HA -0.162 4.179 4.340 0.001 0.000 0.212 979 L C 1.646 178.269 176.870 -0.410 0.000 1.075 979 L CA 2.047 56.628 54.840 -0.432 0.000 0.752 979 L CB -1.314 40.358 42.059 -0.645 0.000 0.891 979 L HN -0.087 nan 8.230 nan 0.000 0.432 980 F N -2.410 117.532 119.950 -0.013 0.000 2.797 980 F HA 0.061 4.588 4.527 0.001 0.000 0.302 980 F C 0.550 176.477 175.800 0.210 0.000 1.130 980 F CA -0.826 57.226 58.000 0.087 0.000 1.387 980 F CB -0.636 38.432 39.000 0.114 0.000 1.107 980 F HN -0.007 nan 8.300 nan 0.000 0.577 981 W N 3.206 124.537 121.300 0.051 0.000 2.150 981 W HA 0.283 4.943 4.660 0.001 0.000 0.341 981 W C -1.915 174.589 176.519 -0.026 0.000 1.276 981 W CA -2.893 54.449 57.345 -0.005 0.000 1.238 981 W CB -0.627 28.789 29.460 -0.073 0.000 1.128 981 W HN -0.177 nan 8.180 nan 0.000 0.581 982 P HA 0.170 nan 4.420 nan 0.000 0.276 982 P C 0.251 177.551 177.300 -0.001 0.000 1.244 982 P CA -0.157 62.985 63.100 0.069 0.000 0.801 982 P CB 1.366 33.082 31.700 0.026 0.000 1.006 983 K N 0.627 120.967 120.400 -0.099 0.000 2.097 983 K HA -0.123 4.197 4.320 0.001 0.000 0.205 983 K C 2.232 178.676 176.600 -0.260 0.000 1.050 983 K CA 1.942 58.012 56.287 -0.361 0.000 0.938 983 K CB -0.545 31.768 32.500 -0.311 0.000 0.718 983 K HN 0.565 nan 8.250 nan 0.000 0.442 984 S N 1.826 117.469 115.700 -0.095 0.000 2.372 984 S HA -0.305 4.166 4.470 0.001 0.000 0.227 984 S C 2.089 176.673 174.600 -0.026 0.000 1.044 984 S CA 1.866 60.040 58.200 -0.043 0.000 1.050 984 S CB -0.243 62.942 63.200 -0.024 0.000 0.901 984 S HN 0.322 nan 8.310 nan 0.000 0.447 985 K N 1.086 121.472 120.400 -0.024 0.000 2.025 985 K HA -0.068 4.253 4.320 0.001 0.000 0.207 985 K C 2.334 179.032 176.600 0.164 0.000 1.049 985 K CA 1.309 57.611 56.287 0.024 0.000 0.933 985 K CB -0.224 32.182 32.500 -0.158 0.000 0.714 985 K HN 0.445 nan 8.250 nan 0.000 0.438 986 K N 0.681 121.172 120.400 0.151 0.000 2.032 986 K HA -0.187 4.133 4.320 0.001 0.000 0.209 986 K C 2.153 178.928 176.600 0.292 0.000 1.048 986 K CA 1.364 57.834 56.287 0.305 0.000 0.927 986 K CB -0.335 32.188 32.500 0.039 0.000 0.712 986 K HN 0.128 nan 8.250 nan 0.000 0.441 987 L N 2.099 123.389 121.223 0.112 0.000 2.012 987 L HA -0.196 4.144 4.340 0.001 0.000 0.210 987 L C 2.223 179.121 176.870 0.047 0.000 1.073 987 L CA 1.953 56.921 54.840 0.213 0.000 0.748 987 L CB -0.765 41.391 42.059 0.161 0.000 0.891 987 L HN 0.119 nan 8.230 nan 0.000 0.431 988 E N -0.763 119.458 120.200 0.036 0.000 2.070 988 E HA -0.320 4.030 4.350 0.001 0.000 0.197 988 E C 2.073 178.626 176.600 -0.077 0.000 1.004 988 E CA 1.839 58.238 56.400 -0.001 0.000 0.805 988 E CB -0.651 29.151 29.700 0.171 0.000 0.744 988 E HN 0.477 nan 8.360 nan 0.000 0.451 989 F N 0.880 120.686 119.950 -0.240 0.000 2.045 989 F HA -0.286 4.242 4.527 0.001 0.000 0.297 989 F C 1.866 177.495 175.800 -0.285 0.000 1.114 989 F CA 2.001 59.655 58.000 -0.577 0.000 1.207 989 F CB -0.671 38.239 39.000 -0.150 0.000 0.964 989 F HN 0.076 nan 8.300 nan 0.000 0.486 990 L N -0.357 120.794 121.223 -0.119 0.000 2.012 990 L HA -0.282 4.058 4.340 0.001 0.000 0.210 990 L C 2.633 179.335 176.870 -0.279 0.000 1.073 990 L CA 1.421 56.137 54.840 -0.206 0.000 0.748 990 L CB -0.964 41.087 42.059 -0.013 0.000 0.891 990 L HN 0.263 nan 8.230 nan 0.000 0.431 991 L N -0.406 120.666 121.223 -0.251 0.000 2.012 991 L HA -0.232 4.109 4.340 0.001 0.000 0.210 991 L C 2.856 179.586 176.870 -0.234 0.000 1.073 991 L CA 1.405 56.093 54.840 -0.254 0.000 0.748 991 L CB -0.717 41.139 42.059 -0.338 0.000 0.891 991 L HN 0.304 nan 8.230 nan 0.000 0.431 992 K N 0.020 120.259 120.400 -0.268 0.000 2.032 992 K HA -0.147 4.173 4.320 0.001 0.000 0.209 992 K C 2.100 178.528 176.600 -0.286 0.000 1.048 992 K CA 1.221 57.361 56.287 -0.245 0.000 0.927 992 K CB -0.670 31.656 32.500 -0.289 0.000 0.712 992 K HN 0.172 nan 8.250 nan 0.000 0.441 993 V N 1.526 121.183 119.914 -0.428 0.000 2.332 993 V HA -0.252 3.868 4.120 0.001 0.000 0.248 993 V C 2.698 178.601 176.094 -0.320 0.000 1.055 993 V CA 2.168 64.231 62.300 -0.394 0.000 1.038 993 V CB -0.543 30.982 31.823 -0.497 0.000 0.651 993 V HN 0.426 nan 8.190 nan 0.000 0.450 994 S N -0.301 115.222 115.700 -0.295 0.000 2.382 994 S HA -0.220 4.250 4.470 0.001 0.000 0.228 994 S C 1.694 176.160 174.600 -0.223 0.000 1.027 994 S CA 1.836 59.877 58.200 -0.264 0.000 0.991 994 S CB -0.412 62.660 63.200 -0.213 0.000 0.823 994 S HN 0.656 nan 8.310 nan 0.000 0.469 995 D N 0.863 121.152 120.400 -0.185 0.000 2.144 995 D HA -0.024 4.616 4.640 0.001 0.000 0.200 995 D C 2.113 178.327 176.300 -0.142 0.000 0.978 995 D CA 0.742 54.653 54.000 -0.147 0.000 0.833 995 D CB -0.408 40.324 40.800 -0.114 0.000 0.961 995 D HN 0.286 nan 8.370 nan 0.000 0.470 996 R N 0.929 121.336 120.500 -0.155 0.000 2.083 996 R HA -0.030 4.311 4.340 0.001 0.000 0.237 996 R C 1.828 178.036 176.300 -0.154 0.000 1.137 996 R CA 1.088 57.109 56.100 -0.132 0.000 0.951 996 R CB -0.820 29.404 30.300 -0.127 0.000 0.851 996 R HN 0.195 nan 8.270 nan 0.000 0.434 997 L N 0.929 122.013 121.223 -0.232 0.000 2.650 997 L HA 0.042 4.383 4.340 0.001 0.000 0.235 997 L C 1.492 178.236 176.870 -0.210 0.000 1.149 997 L CA 0.190 54.868 54.840 -0.270 0.000 0.887 997 L CB -0.260 41.520 42.059 -0.465 0.000 1.021 997 L HN 0.151 nan 8.230 nan 0.000 0.441 998 E N 0.349 120.448 120.200 -0.168 0.000 2.170 998 E HA -0.060 4.290 4.350 0.001 0.000 0.191 998 E C 2.074 178.612 176.600 -0.103 0.000 0.981 998 E CA 0.857 57.175 56.400 -0.136 0.000 0.830 998 E CB 0.160 29.787 29.700 -0.121 0.000 0.775 998 E HN 0.383 nan 8.360 nan 0.000 0.470 999 I N 1.291 121.808 120.570 -0.090 0.000 2.546 999 I HA -0.108 4.063 4.170 0.001 0.000 0.255 999 I C 0.766 176.847 176.117 -0.059 0.000 1.163 999 I CA 0.272 61.534 61.300 -0.064 0.000 1.457 999 I CB -0.469 37.501 38.000 -0.050 0.000 1.092 999 I HN -0.168 nan 8.210 nan 0.000 0.434 1000 E N 1.914 122.070 120.200 -0.073 0.000 2.481 1000 E HA -0.106 4.245 4.350 0.001 0.000 0.263 1000 E C 0.325 176.891 176.600 -0.057 0.000 0.992 1000 E CA 0.142 56.505 56.400 -0.062 0.000 0.938 1000 E CB -0.072 29.581 29.700 -0.079 0.000 0.933 1000 E HN 0.123 nan 8.360 nan 0.000 0.453 1001 N N 1.836 120.512 118.700 -0.039 0.000 2.401 1001 N HA 0.035 4.776 4.740 0.001 0.000 0.255 1001 N C 0.755 176.242 175.510 -0.038 0.000 1.110 1001 N CA 0.246 53.276 53.050 -0.034 0.000 0.949 1001 N CB 0.645 39.120 38.487 -0.020 0.000 1.110 1001 N HN 0.465 nan 8.380 nan 0.000 0.490 1002 R N 2.631 123.102 120.500 -0.048 0.000 2.173 1002 R HA -0.005 4.336 4.340 0.001 0.000 0.208 1002 R C 1.877 178.159 176.300 -0.031 0.000 1.035 1002 R CA 1.640 57.706 56.100 -0.056 0.000 1.004 1002 R CB -1.748 28.501 30.300 -0.086 0.000 0.917 1002 R HN 0.753 nan 8.270 nan 0.000 0.462 1003 D N 1.793 122.182 120.400 -0.019 0.000 2.177 1003 D HA -0.107 4.533 4.640 0.001 0.000 0.189 1003 D C -0.666 175.636 176.300 0.003 0.000 1.002 1003 D CA 1.468 55.465 54.000 -0.004 0.000 0.845 1003 D CB -1.464 39.334 40.800 -0.003 0.000 0.960 1003 D HN 0.565 nan 8.370 nan 0.000 0.447 1004 P HA 0.420 nan 4.420 nan 0.000 0.304 1004 P C -3.026 174.272 177.300 -0.002 0.000 1.366 1004 P CA -1.655 61.447 63.100 0.004 0.000 0.859 1004 P CB 1.390 33.093 31.700 0.006 0.000 0.961 1005 P HA -0.069 nan 4.420 nan 0.000 0.260 1005 P C 0.722 178.023 177.300 0.002 0.000 1.172 1005 P CA 0.514 63.610 63.100 -0.007 0.000 0.760 1005 P CB 0.191 31.893 31.700 0.003 0.000 0.773 1006 S N 2.855 118.553 115.700 -0.003 0.000 2.580 1006 S HA 0.184 4.655 4.470 0.001 0.000 0.266 1006 S C 1.696 176.308 174.600 0.021 0.000 1.354 1006 S CA 0.076 58.279 58.200 0.005 0.000 1.008 1006 S CB 0.386 63.586 63.200 0.000 0.000 0.898 1006 S HN 0.492 nan 8.310 nan 0.000 0.555 1007 A N 2.195 125.029 122.820 0.023 0.000 1.903 1007 A HA -0.138 4.183 4.320 0.001 0.000 0.219 1007 A C 2.139 179.755 177.584 0.052 0.000 1.191 1007 A CA 2.043 54.098 52.037 0.030 0.000 0.638 1007 A CB -1.279 17.735 19.000 0.023 0.000 0.823 1007 A HN 1.052 nan 8.150 nan 0.000 0.451 1008 L N -0.266 120.996 121.223 0.066 0.000 1.971 1008 L HA -0.185 4.156 4.340 0.001 0.000 0.215 1008 L C 2.396 179.398 176.870 0.220 0.000 1.072 1008 L CA 2.175 57.093 54.840 0.130 0.000 0.758 1008 L CB -0.774 41.356 42.059 0.118 0.000 0.889 1008 L HN 0.434 nan 8.230 nan 0.000 0.433 1009 L N -1.493 119.811 121.223 0.135 0.000 2.079 1009 L HA -0.259 4.081 4.340 0.001 0.000 0.210 1009 L C 2.593 179.557 176.870 0.156 0.000 1.081 1009 L CA 1.568 56.485 54.840 0.128 0.000 0.752 1009 L CB -0.645 41.417 42.059 0.004 0.000 0.896 1009 L HN 0.320 nan 8.230 nan 0.000 0.433 1010 M N -0.641 119.018 119.600 0.098 0.000 2.106 1010 M HA -0.217 4.263 4.480 0.001 0.000 0.259 1010 M C 2.305 178.653 176.300 0.079 0.000 1.068 1010 M CA 1.608 56.954 55.300 0.076 0.000 1.100 1010 M CB -0.532 32.097 32.600 0.048 0.000 1.351 1010 M HN 0.134 nan 8.290 nan 0.000 0.404 1011 K N 0.111 120.555 120.400 0.074 0.000 2.097 1011 K HA -0.075 4.245 4.320 0.001 0.000 0.206 1011 K C 1.774 178.343 176.600 -0.050 0.000 1.049 1011 K CA 1.525 57.806 56.287 -0.009 0.000 0.933 1011 K CB -0.631 31.830 32.500 -0.066 0.000 0.717 1011 K HN 0.287 nan 8.250 nan 0.000 0.442 1012 F N 1.891 121.838 119.950 -0.006 0.000 2.113 1012 F HA -0.166 4.361 4.527 0.001 0.000 0.297 1012 F C 2.371 178.183 175.800 0.019 0.000 1.103 1012 F CA 1.318 59.318 58.000 -0.001 0.000 1.248 1012 F CB -0.344 38.642 39.000 -0.022 0.000 0.999 1012 F HN 0.121 nan 8.300 nan 0.000 0.475 1013 D N 0.317 120.849 120.400 0.218 0.000 2.127 1013 D HA -0.260 4.380 4.640 0.001 0.000 0.190 1013 D C 2.342 178.714 176.300 0.119 0.000 1.000 1013 D CA 1.693 55.781 54.000 0.147 0.000 0.839 1013 D CB -0.301 40.564 40.800 0.109 0.000 0.955 1013 D HN 0.235 nan 8.370 nan 0.000 0.446 1014 A N 0.624 123.493 122.820 0.082 0.000 1.958 1014 A HA -0.173 4.148 4.320 0.001 0.000 0.221 1014 A C 2.369 179.996 177.584 0.073 0.000 1.178 1014 A CA 2.484 54.558 52.037 0.061 0.000 0.642 1014 A CB -1.178 17.837 19.000 0.024 0.000 0.816 1014 A HN 0.396 nan 8.150 nan 0.000 0.453 1015 G N -0.883 107.954 108.800 0.062 0.000 2.448 1015 G HA2 -0.108 3.853 3.960 0.001 0.000 0.219 1015 G HA3 -0.108 3.853 3.960 0.001 0.000 0.219 1015 G C 1.690 176.709 174.900 0.198 0.000 1.127 1015 G CA 1.212 46.372 45.100 0.100 0.000 0.766 1015 G HN 0.519 nan 8.290 nan 0.000 0.552 1016 S N 1.296 117.104 115.700 0.181 0.000 2.372 1016 S HA -0.182 4.288 4.470 0.001 0.000 0.227 1016 S C 1.975 176.702 174.600 0.211 0.000 1.044 1016 S CA 1.558 59.879 58.200 0.201 0.000 1.050 1016 S CB -0.342 62.972 63.200 0.192 0.000 0.901 1016 S HN 0.413 nan 8.310 nan 0.000 0.447 1017 D N 0.706 121.218 120.400 0.188 0.000 2.126 1017 D HA -0.136 4.504 4.640 0.001 0.000 0.190 1017 D C 1.540 177.963 176.300 0.204 0.000 1.001 1017 D CA 1.085 55.190 54.000 0.175 0.000 0.841 1017 D CB -0.500 40.391 40.800 0.152 0.000 0.949 1017 D HN 0.426 nan 8.370 nan 0.000 0.446 1018 F N 1.091 121.093 119.950 0.088 0.000 2.113 1018 F HA -0.176 4.352 4.527 0.001 0.000 0.297 1018 F C 2.219 178.087 175.800 0.113 0.000 1.103 1018 F CA 1.064 59.114 58.000 0.084 0.000 1.248 1018 F CB -0.243 38.797 39.000 0.067 0.000 0.999 1018 F HN -0.191 nan 8.300 nan 0.000 0.475 1019 V N 1.041 121.082 119.914 0.212 0.000 2.453 1019 V HA -0.132 3.989 4.120 0.001 0.000 0.247 1019 V C 1.003 177.228 176.094 0.218 0.000 1.048 1019 V CA 1.272 63.665 62.300 0.154 0.000 1.049 1019 V CB -0.450 31.508 31.823 0.226 0.000 0.672 1019 V HN 0.222 nan 8.190 nan 0.000 0.457 1020 I N 0.904 121.612 120.570 0.229 0.000 2.750 1020 I HA 0.237 4.407 4.170 0.001 0.000 0.279 1020 I C -1.903 174.313 176.117 0.166 0.000 1.206 1020 I CA -1.528 59.937 61.300 0.276 0.000 1.101 1020 I CB 1.377 39.601 38.000 0.374 0.000 1.431 1020 I HN 0.131 nan 8.210 nan 0.000 0.551 1021 P HA -0.163 nan 4.420 nan 0.000 0.218 1021 P C 1.769 179.104 177.300 0.058 0.000 1.149 1021 P CA 1.255 64.388 63.100 0.054 0.000 0.817 1021 P CB 0.190 31.891 31.700 0.001 0.000 0.785 1022 S N -0.725 115.010 115.700 0.060 0.000 2.419 1022 S HA 0.011 4.481 4.470 0.001 0.000 0.233 1022 S C 1.924 176.565 174.600 0.068 0.000 1.016 1022 S CA 1.393 59.622 58.200 0.047 0.000 0.974 1022 S CB -1.745 61.476 63.200 0.036 0.000 0.786 1022 S HN 0.328 nan 8.310 nan 0.000 0.492 1023 G N 0.165 109.032 108.800 0.112 0.000 2.184 1023 G HA2 -0.231 3.729 3.960 0.001 0.000 0.264 1023 G HA3 -0.231 3.729 3.960 0.001 0.000 0.264 1023 G C -0.248 174.710 174.900 0.097 0.000 0.975 1023 G CA 0.376 45.544 45.100 0.114 0.000 0.642 1023 G HN 0.707 nan 8.290 nan 0.000 0.536 1024 D N -0.596 119.859 120.400 0.091 0.000 2.602 1024 D HA 0.446 5.086 4.640 0.001 0.000 0.245 1024 D C 1.314 177.684 176.300 0.117 0.000 1.325 1024 D CA -0.455 53.559 54.000 0.023 0.000 0.952 1024 D CB 0.074 40.835 40.800 -0.064 0.000 1.317 1024 D HN 0.258 nan 8.370 nan 0.000 0.577 1025 W N 2.424 123.862 121.300 0.231 0.000 2.678 1025 W HA -0.015 4.645 4.660 0.001 0.000 0.256 1025 W C 0.495 177.241 176.519 0.379 0.000 1.280 1025 W CA 0.346 57.939 57.345 0.413 0.000 1.345 1025 W CB -1.110 28.604 29.460 0.423 0.000 1.118 1025 W HN 0.202 nan 8.180 nan 0.000 0.629 1026 T N 2.661 117.082 114.554 -0.221 0.000 2.759 1026 T HA -0.219 4.132 4.350 0.001 0.000 0.269 1026 T C 2.568 177.311 174.700 0.071 0.000 1.042 1026 T CA 2.619 64.609 62.100 -0.183 0.000 1.140 1026 T CB -1.088 67.556 68.868 -0.373 0.000 0.864 1026 T HN 0.192 nan 8.240 nan 0.000 0.455 1027 V N 1.909 121.838 119.914 0.025 0.000 2.428 1027 V HA -0.217 3.904 4.120 0.001 0.000 0.255 1027 V C 2.208 178.285 176.094 -0.029 0.000 1.080 1027 V CA 2.017 64.314 62.300 -0.005 0.000 1.083 1027 V CB -0.668 31.141 31.823 -0.023 0.000 0.665 1027 V HN 0.313 nan 8.190 nan 0.000 0.461 1028 K N -0.890 119.506 120.400 -0.005 0.000 2.437 1028 K HA 0.322 4.643 4.320 0.001 0.000 0.198 1028 K C -0.777 175.502 176.600 -0.536 0.000 1.024 1028 K CA -0.015 56.099 56.287 -0.289 0.000 1.148 1028 K CB 0.109 32.302 32.500 -0.511 0.000 0.860 1028 K HN 0.628 nan 8.250 nan 0.000 0.515 1029 F N 0.810 120.627 119.950 -0.222 0.000 2.551 1029 F HA 0.202 4.729 4.527 0.001 0.000 0.316 1029 F C 0.737 176.449 175.800 -0.146 0.000 1.089 1029 F CA -1.046 56.751 58.000 -0.338 0.000 0.915 1029 F CB 0.825 39.418 39.000 -0.679 0.000 1.186 1029 F HN -0.016 nan 8.300 nan 0.000 0.456 1030 D N 1.138 121.605 120.400 0.113 0.000 2.571 1030 D HA 0.327 4.967 4.640 0.001 0.000 0.231 1030 D C 1.117 177.528 176.300 0.184 0.000 1.133 1030 D CA 0.489 54.576 54.000 0.145 0.000 0.862 1030 D CB 0.364 41.277 40.800 0.189 0.000 1.179 1030 D HN 0.868 nan 8.370 nan 0.000 0.474 1031 K N 0.342 120.808 120.400 0.110 0.000 2.152 1031 K HA -0.153 4.167 4.320 0.001 0.000 0.206 1031 K C 2.469 179.137 176.600 0.113 0.000 1.048 1031 K CA 2.520 58.862 56.287 0.092 0.000 0.933 1031 K CB -1.425 31.103 32.500 0.047 0.000 0.721 1031 K HN 0.828 nan 8.250 nan 0.000 0.447 1032 T N -1.170 113.459 114.554 0.125 0.000 2.708 1032 T HA -0.142 4.208 4.350 0.001 0.000 0.266 1032 T C 1.852 176.649 174.700 0.160 0.000 1.037 1032 T CA 1.275 63.442 62.100 0.111 0.000 1.146 1032 T CB -0.637 68.286 68.868 0.092 0.000 0.865 1032 T HN 0.494 nan 8.240 nan 0.000 0.435 1033 F N 1.137 121.135 119.950 0.079 0.000 2.154 1033 F HA -0.172 4.355 4.527 0.001 0.000 0.301 1033 F C 2.158 177.976 175.800 0.030 0.000 1.087 1033 F CA 1.156 59.217 58.000 0.102 0.000 1.274 1033 F CB -0.181 38.964 39.000 0.243 0.000 1.009 1033 F HN 0.006 nan 8.300 nan 0.000 0.485 1034 M N 0.944 120.783 119.600 0.398 0.000 2.191 1034 M HA -0.031 4.450 4.480 0.001 0.000 0.262 1034 M C 2.336 178.652 176.300 0.026 0.000 1.083 1034 M CA 1.788 57.207 55.300 0.197 0.000 1.154 1034 M CB -1.947 30.716 32.600 0.105 0.000 1.344 1034 M HN 0.329 nan 8.290 nan 0.000 0.431 1035 D N 0.678 121.093 120.400 0.026 0.000 2.263 1035 D HA -0.147 4.493 4.640 0.001 0.000 0.208 1035 D C 1.456 177.731 176.300 -0.042 0.000 0.971 1035 D CA 1.429 55.420 54.000 -0.015 0.000 0.867 1035 D CB -1.050 39.750 40.800 -0.001 0.000 0.929 1035 D HN 0.672 nan 8.370 nan 0.000 0.492 1036 N N -0.063 118.605 118.700 -0.054 0.000 2.173 1036 N HA -0.011 4.729 4.740 0.001 0.000 0.184 1036 N C 2.328 177.752 175.510 -0.143 0.000 1.025 1036 N CA 2.102 55.095 53.050 -0.094 0.000 0.852 1036 N CB -0.446 37.976 38.487 -0.109 0.000 0.998 1036 N HN 0.518 nan 8.380 nan 0.000 0.427 1037 L N 0.775 121.883 121.223 -0.192 0.000 2.044 1037 L HA 0.120 4.461 4.340 0.001 0.000 0.205 1037 L C 2.912 179.550 176.870 -0.385 0.000 1.075 1037 L CA 2.631 57.301 54.840 -0.284 0.000 0.747 1037 L CB -2.206 39.672 42.059 -0.302 0.000 0.903 1037 L HN 0.624 nan 8.230 nan 0.000 0.435 1038 E N 0.292 120.283 120.200 -0.347 0.000 2.409 1038 E HA -0.070 4.280 4.350 0.001 0.000 0.198 1038 E C 2.424 178.942 176.600 -0.137 0.000 1.024 1038 E CA 2.239 58.443 56.400 -0.327 0.000 0.861 1038 E CB -1.259 28.328 29.700 -0.189 0.000 0.788 1038 E HN 0.922 nan 8.360 nan 0.000 0.521 1039 R N -1.013 119.422 120.500 -0.108 0.000 2.097 1039 R HA -0.130 4.210 4.340 0.001 0.000 0.236 1039 R C 2.712 179.004 176.300 -0.014 0.000 1.135 1039 R CA 3.375 59.444 56.100 -0.051 0.000 0.934 1039 R CB -2.126 28.142 30.300 -0.054 0.000 0.846 1039 R HN 1.098 nan 8.270 nan 0.000 0.431 1040 Y N 1.099 121.394 120.300 -0.007 0.000 2.060 1040 Y HA 0.091 4.642 4.550 0.001 0.000 0.276 1040 Y C 2.056 178.017 175.900 0.102 0.000 1.127 1040 Y CA 1.645 59.769 58.100 0.041 0.000 1.104 1040 Y CB -0.350 38.133 38.460 0.038 0.000 0.983 1040 Y HN 0.550 nan 8.280 nan 0.000 0.483 1041 R N -0.446 120.190 120.500 0.227 0.000 2.902 1041 R HA 0.615 4.955 4.340 0.001 0.000 0.258 1041 R C -0.238 176.290 176.300 0.380 0.000 1.071 1041 R CA -0.363 55.902 56.100 0.275 0.000 1.024 1041 R CB 1.100 31.544 30.300 0.240 0.000 1.184 1041 R HN 0.451 nan 8.270 nan 0.000 0.492 1042 K N 1.390 121.960 120.400 0.283 0.000 2.276 1042 K HA 0.264 4.585 4.320 0.001 0.000 0.283 1042 K C -1.164 175.703 176.600 0.444 0.000 1.044 1042 K CA -0.048 56.415 56.287 0.293 0.000 0.944 1042 K CB 0.169 32.764 32.500 0.157 0.000 1.012 1042 K HN 0.591 nan 8.250 nan 0.000 0.472 1043 Y N 1.561 121.951 120.300 0.150 0.000 2.328 1043 Y HA 0.237 4.787 4.550 0.001 0.000 0.336 1043 Y C 0.560 176.601 175.900 0.236 0.000 0.960 1043 Y CA -0.923 57.328 58.100 0.251 0.000 1.134 1043 Y CB 1.604 40.208 38.460 0.240 0.000 1.166 1043 Y HN 0.694 nan 8.280 nan 0.000 0.464 1044 H N 2.511 121.700 119.070 0.198 0.000 2.934 1044 H HA 0.019 4.576 4.556 0.001 0.000 0.273 1044 H C 0.950 176.382 175.328 0.173 0.000 1.121 1044 H CA 0.116 56.248 56.048 0.139 0.000 1.451 1044 H CB 1.226 31.049 29.762 0.103 0.000 1.469 1044 H HN 0.847 nan 8.280 nan 0.000 0.476 1045 S N 2.287 118.023 115.700 0.059 0.000 2.400 1045 S HA -0.217 4.253 4.470 0.001 0.000 0.232 1045 S C 2.086 176.598 174.600 -0.146 0.000 1.025 1045 S CA 1.338 59.380 58.200 -0.265 0.000 0.993 1045 S CB -0.146 62.887 63.200 -0.279 0.000 0.808 1045 S HN 0.645 nan 8.310 nan 0.000 0.478 1046 S N 0.314 116.077 115.700 0.104 0.000 2.503 1046 S HA 0.297 4.767 4.470 0.001 0.000 0.217 1046 S C 0.443 175.222 174.600 0.299 0.000 0.999 1046 S CA -0.474 57.832 58.200 0.176 0.000 0.914 1046 S CB -0.209 63.064 63.200 0.122 0.000 0.782 1046 S HN 0.433 nan 8.310 nan 0.000 0.520 1047 K N 0.499 121.111 120.400 0.353 0.000 2.144 1047 K HA 0.422 4.742 4.320 0.001 0.000 0.270 1047 K C 0.516 177.283 176.600 0.279 0.000 1.005 1047 K CA -0.478 55.976 56.287 0.279 0.000 0.932 1047 K CB 1.189 33.806 32.500 0.195 0.000 1.021 1047 K HN 0.012 nan 8.250 nan 0.000 0.462 1048 L N 3.706 125.024 121.223 0.158 0.000 2.095 1048 L HA -0.061 4.279 4.340 0.001 0.000 0.204 1048 L C 2.036 178.867 176.870 -0.066 0.000 1.080 1048 L CA 1.511 56.380 54.840 0.049 0.000 0.759 1048 L CB -0.315 41.821 42.059 0.128 0.000 0.914 1048 L HN 0.848 nan 8.230 nan 0.000 0.439 1049 M N -2.300 117.264 119.600 -0.061 0.000 2.267 1049 M HA -0.177 4.304 4.480 0.001 0.000 0.263 1049 M C 1.378 177.558 176.300 -0.199 0.000 1.063 1049 M CA 2.076 57.258 55.300 -0.196 0.000 1.090 1049 M CB -0.618 31.839 32.600 -0.238 0.000 1.392 1049 M HN 0.130 nan 8.290 nan 0.000 0.422 1050 D N 0.790 121.126 120.400 -0.108 0.000 2.183 1050 D HA -0.057 4.583 4.640 0.001 0.000 0.205 1050 D C 2.111 178.291 176.300 -0.199 0.000 0.962 1050 D CA 1.001 54.957 54.000 -0.074 0.000 0.849 1050 D CB -0.163 40.741 40.800 0.174 0.000 0.978 1050 D HN 0.394 nan 8.370 nan 0.000 0.488 1051 L N 1.191 122.055 121.223 -0.599 0.000 2.013 1051 L HA -0.168 4.172 4.340 0.001 0.000 0.212 1051 L C 2.147 178.638 176.870 -0.632 0.000 1.073 1051 L CA 1.491 55.495 54.840 -1.394 0.000 0.753 1051 L CB -1.065 40.074 42.059 -1.533 0.000 0.890 1051 L HN -0.035 nan 8.230 nan 0.000 0.432 1052 L N -0.256 120.728 121.223 -0.398 0.000 2.046 1052 L HA -0.202 4.138 4.340 0.001 0.000 0.208 1052 L C 2.878 179.631 176.870 -0.195 0.000 1.077 1052 L CA 2.164 56.846 54.840 -0.265 0.000 0.747 1052 L CB -0.550 41.365 42.059 -0.239 0.000 0.896 1052 L HN 0.397 nan 8.230 nan 0.000 0.432 1053 R N -0.731 119.658 120.500 -0.185 0.000 2.092 1053 R HA -0.114 4.226 4.340 0.001 0.000 0.231 1053 R C 2.172 178.491 176.300 0.032 0.000 1.119 1053 R CA 1.285 57.320 56.100 -0.109 0.000 0.970 1053 R CB -0.375 29.820 30.300 -0.175 0.000 0.864 1053 R HN 0.390 nan 8.270 nan 0.000 0.440 1054 A N 1.438 124.305 122.820 0.078 0.000 1.865 1054 A HA -0.211 4.109 4.320 0.001 0.000 0.217 1054 A C 2.190 179.933 177.584 0.265 0.000 1.191 1054 A CA 1.696 53.883 52.037 0.250 0.000 0.623 1054 A CB -0.921 18.180 19.000 0.169 0.000 0.826 1054 A HN 0.498 nan 8.150 nan 0.000 0.444 1055 L N -0.699 120.627 121.223 0.172 0.000 2.013 1055 L HA -0.230 4.110 4.340 0.001 0.000 0.212 1055 L C 2.698 179.675 176.870 0.179 0.000 1.073 1055 L CA 2.297 57.176 54.840 0.066 0.000 0.753 1055 L CB -0.330 41.461 42.059 -0.446 0.000 0.890 1055 L HN 0.492 nan 8.230 nan 0.000 0.432 1056 R N 0.190 120.746 120.500 0.093 0.000 2.075 1056 R HA -0.180 4.161 4.340 0.001 0.000 0.232 1056 R C 1.839 178.323 176.300 0.306 0.000 1.126 1056 R CA 2.170 58.350 56.100 0.133 0.000 0.963 1056 R CB -0.661 29.648 30.300 0.015 0.000 0.858 1056 R HN 0.569 nan 8.270 nan 0.000 0.435 1057 N N 0.144 119.002 118.700 0.264 0.000 2.084 1057 N HA -0.141 4.600 4.740 0.001 0.000 0.190 1057 N C 1.674 177.422 175.510 0.397 0.000 1.030 1057 N CA 1.345 54.576 53.050 0.302 0.000 0.849 1057 N CB 0.058 38.662 38.487 0.195 0.000 1.012 1057 N HN 0.089 nan 8.380 nan 0.000 0.423 1058 K N 0.741 121.369 120.400 0.381 0.000 2.020 1058 K HA -0.227 4.093 4.320 0.001 0.000 0.212 1058 K C 1.915 178.897 176.600 0.637 0.000 1.050 1058 K CA 1.340 57.893 56.287 0.445 0.000 0.929 1058 K CB -1.049 31.762 32.500 0.519 0.000 0.714 1058 K HN 0.418 nan 8.250 nan 0.000 0.443 1059 Y N 1.005 121.626 120.300 0.534 0.000 2.128 1059 Y HA -0.302 4.249 4.550 0.001 0.000 0.284 1059 Y C 2.445 178.453 175.900 0.181 0.000 1.154 1059 Y CA 1.987 60.242 58.100 0.258 0.000 1.149 1059 Y CB -0.287 38.100 38.460 -0.121 0.000 0.976 1059 Y HN 0.247 nan 8.280 nan 0.000 0.505 1060 H N -1.681 117.652 119.070 0.438 0.000 2.357 1060 H HA -0.084 4.472 4.556 0.001 0.000 0.301 1060 H C 0.890 176.241 175.328 0.039 0.000 1.082 1060 H CA 2.165 58.350 56.048 0.229 0.000 1.342 1060 H CB -0.123 29.760 29.762 0.203 0.000 1.389 1060 H HN 0.401 nan 8.280 nan 0.000 0.511 1061 H N -1.166 118.061 119.070 0.262 0.000 2.568 1061 H HA 0.084 4.641 4.556 0.001 0.000 0.302 1061 H C 0.824 176.238 175.328 0.143 0.000 1.065 1061 H CA -0.265 55.879 56.048 0.161 0.000 1.140 1061 H CB -0.345 29.489 29.762 0.119 0.000 1.474 1061 H HN 0.292 nan 8.280 nan 0.000 0.545 1062 F N 0.465 120.468 119.950 0.087 0.000 2.269 1062 F HA -0.189 4.338 4.527 0.001 0.000 0.301 1062 F C 2.082 177.891 175.800 0.015 0.000 1.082 1062 F CA 0.853 58.888 58.000 0.057 0.000 1.360 1062 F CB 0.096 39.083 39.000 -0.021 0.000 1.041 1062 F HN 0.220 nan 8.300 nan 0.000 0.512 1063 M N 0.255 119.942 119.600 0.144 0.000 2.279 1063 M HA -0.185 4.295 4.480 0.001 0.000 0.264 1063 M C 1.188 177.480 176.300 -0.013 0.000 1.062 1063 M CA 1.611 56.946 55.300 0.057 0.000 1.099 1063 M CB -0.385 32.238 32.600 0.038 0.000 1.394 1063 M HN -0.043 nan 8.290 nan 0.000 0.426 1064 D N -0.100 120.301 120.400 0.002 0.000 2.289 1064 D HA 0.065 4.705 4.640 0.001 0.000 0.207 1064 D C 0.327 176.585 176.300 -0.070 0.000 0.966 1064 D CA 0.405 54.403 54.000 -0.003 0.000 0.868 1064 D CB -0.249 40.591 40.800 0.066 0.000 0.943 1064 D HN 0.305 nan 8.370 nan 0.000 0.514 1065 L N 2.344 123.469 121.223 -0.163 0.000 2.453 1065 L HA 0.159 4.499 4.340 0.001 0.000 0.272 1065 L C -1.875 174.890 176.870 -0.176 0.000 1.182 1065 L CA -1.454 53.258 54.840 -0.213 0.000 0.858 1065 L CB -0.439 41.383 42.059 -0.396 0.000 1.120 1065 L HN -0.248 nan 8.230 nan 0.000 0.474 1066 P HA 0.007 nan 4.420 nan 0.000 0.265 1066 P C 0.884 178.122 177.300 -0.103 0.000 1.187 1066 P CA 0.414 63.461 63.100 -0.088 0.000 0.766 1066 P CB 0.514 32.177 31.700 -0.061 0.000 0.820 1067 E N 2.770 122.927 120.200 -0.072 0.000 2.208 1067 E HA -0.287 4.064 4.350 0.001 0.000 0.202 1067 E C 1.228 177.796 176.600 -0.053 0.000 1.014 1067 E CA 2.182 58.547 56.400 -0.059 0.000 0.819 1067 E CB -1.245 28.438 29.700 -0.030 0.000 0.735 1067 E HN 0.670 nan 8.360 nan 0.000 0.469 1068 D N 0.509 120.880 120.400 -0.047 0.000 2.117 1068 D HA -0.146 4.495 4.640 0.001 0.000 0.197 1068 D C 2.134 178.409 176.300 -0.042 0.000 0.987 1068 D CA 1.921 55.902 54.000 -0.031 0.000 0.829 1068 D CB -0.293 40.495 40.800 -0.019 0.000 0.961 1068 D HN 0.630 nan 8.370 nan 0.000 0.460 1069 I N 0.515 121.042 120.570 -0.073 0.000 2.400 1069 I HA 0.073 4.244 4.170 0.001 0.000 0.248 1069 I C 2.708 178.736 176.117 -0.147 0.000 1.109 1069 I CA 0.571 61.813 61.300 -0.096 0.000 1.425 1069 I CB -1.670 36.274 38.000 -0.093 0.000 1.094 1069 I HN -0.137 nan 8.210 nan 0.000 0.425 1070 A N 1.976 124.663 122.820 -0.222 0.000 1.896 1070 A HA -0.359 3.961 4.320 0.001 0.000 0.220 1070 A C 2.310 179.912 177.584 0.030 0.000 1.206 1070 A CA 2.964 54.851 52.037 -0.250 0.000 0.647 1070 A CB -1.109 17.733 19.000 -0.264 0.000 0.828 1070 A HN 0.563 nan 8.150 nan 0.000 0.455 1071 E N -0.209 119.992 120.200 0.003 0.000 2.086 1071 E HA -0.206 4.145 4.350 0.001 0.000 0.200 1071 E C 1.779 178.391 176.600 0.020 0.000 1.012 1071 E CA 1.961 58.379 56.400 0.030 0.000 0.812 1071 E CB -0.449 29.256 29.700 0.009 0.000 0.743 1071 E HN 0.591 nan 8.360 nan 0.000 0.453 1072 L N -0.524 120.679 121.223 -0.033 0.000 2.131 1072 L HA 0.088 4.429 4.340 0.001 0.000 0.206 1072 L C 1.742 178.469 176.870 -0.240 0.000 1.087 1072 L CA 0.602 55.398 54.840 -0.074 0.000 0.767 1072 L CB -0.093 41.932 42.059 -0.057 0.000 0.917 1072 L HN 0.210 nan 8.230 nan 0.000 0.441 1073 M N 0.605 120.011 119.600 -0.324 0.000 3.131 1073 M HA 0.156 4.636 4.480 0.001 0.000 0.213 1073 M C 0.934 177.233 176.300 -0.003 0.000 1.307 1073 M CA 0.133 55.109 55.300 -0.539 0.000 1.263 1073 M CB -1.191 31.201 32.600 -0.347 0.000 1.419 1073 M HN 0.308 nan 8.290 nan 0.000 0.446 1074 G N 2.458 111.282 108.800 0.041 0.000 2.740 1074 G HA2 -0.222 3.739 3.960 0.001 0.000 0.250 1074 G HA3 -0.222 3.739 3.960 0.001 0.000 0.250 1074 G C -2.815 172.206 174.900 0.203 0.000 1.358 1074 G CA -1.041 44.150 45.100 0.150 0.000 0.897 1074 G HN 0.345 nan 8.290 nan 0.000 0.567 1075 P HA 0.479 nan 4.420 nan 0.000 0.282 1075 P C 0.456 177.810 177.300 0.089 0.000 1.249 1075 P CA -0.443 62.728 63.100 0.118 0.000 0.806 1075 P CB 1.221 32.974 31.700 0.090 0.000 0.984 1076 V N 4.004 123.874 119.914 -0.074 0.000 3.376 1076 V HA -0.002 4.119 4.120 0.001 0.000 0.303 1076 V C -0.903 175.172 176.094 -0.031 0.000 1.100 1076 V CA -0.541 61.658 62.300 -0.167 0.000 1.126 1076 V CB -1.195 30.344 31.823 -0.474 0.000 1.085 1076 V HN 0.648 nan 8.190 nan 0.000 0.480 1077 P HA -0.323 nan 4.420 nan 0.000 0.270 1077 P C 0.916 178.335 177.300 0.198 0.000 0.795 1077 P CA 2.057 65.201 63.100 0.075 0.000 1.018 1077 P CB -0.286 31.437 31.700 0.037 0.000 0.872 1078 D N -1.593 118.904 120.400 0.163 0.000 2.087 1078 D HA -0.083 4.558 4.640 0.001 0.000 0.192 1078 D C 2.173 178.664 176.300 0.317 0.000 0.993 1078 D CA 2.042 56.169 54.000 0.212 0.000 0.828 1078 D CB -1.282 39.601 40.800 0.138 0.000 0.968 1078 D HN 0.448 nan 8.370 nan 0.000 0.448 1079 G N 0.021 108.979 108.800 0.265 0.000 2.421 1079 G HA2 -0.291 3.670 3.960 0.001 0.000 0.216 1079 G HA3 -0.291 3.670 3.960 0.001 0.000 0.216 1079 G C 1.524 176.659 174.900 0.391 0.000 1.171 1079 G CA 0.624 45.891 45.100 0.278 0.000 0.775 1079 G HN 0.228 nan 8.290 nan 0.000 0.543 1080 F N 0.806 120.904 119.950 0.247 0.000 2.043 1080 F HA -0.174 4.353 4.527 0.001 0.000 0.297 1080 F C 2.378 178.471 175.800 0.489 0.000 1.121 1080 F CA 1.607 59.815 58.000 0.347 0.000 1.199 1080 F CB -0.875 38.247 39.000 0.204 0.000 0.968 1080 F HN 0.242 nan 8.300 nan 0.000 0.478 1081 Y N 1.284 122.029 120.300 0.743 0.000 2.151 1081 Y HA -0.278 4.272 4.550 0.001 0.000 0.284 1081 Y C 2.295 178.471 175.900 0.460 0.000 1.166 1081 Y CA 2.239 60.675 58.100 0.559 0.000 1.163 1081 Y CB -0.787 37.871 38.460 0.331 0.000 0.974 1081 Y HN 0.126 nan 8.280 nan 0.000 0.511 1082 D N -0.696 119.988 120.400 0.473 0.000 2.178 1082 D HA -0.251 4.389 4.640 0.001 0.000 0.201 1082 D C 1.911 178.348 176.300 0.229 0.000 0.980 1082 D CA 1.495 55.667 54.000 0.288 0.000 0.842 1082 D CB -0.679 40.293 40.800 0.286 0.000 0.948 1082 D HN 0.576 nan 8.370 nan 0.000 0.472 1083 Y N -0.031 120.371 120.300 0.170 0.000 2.151 1083 Y HA -0.312 4.238 4.550 0.001 0.000 0.284 1083 Y C 2.025 177.910 175.900 -0.024 0.000 1.166 1083 Y CA 1.563 59.691 58.100 0.047 0.000 1.163 1083 Y CB -0.212 38.254 38.460 0.010 0.000 0.974 1083 Y HN -0.097 nan 8.280 nan 0.000 0.511 1084 F N -0.988 118.954 119.950 -0.014 0.000 2.179 1084 F HA -0.156 4.372 4.527 0.001 0.000 0.292 1084 F C 2.828 178.623 175.800 -0.009 0.000 1.089 1084 F CA 1.401 59.395 58.000 -0.010 0.000 1.295 1084 F CB -0.974 38.064 39.000 0.063 0.000 1.041 1084 F HN 0.051 nan 8.300 nan 0.000 0.487 1085 T N -0.540 114.046 114.554 0.054 0.000 2.788 1085 T HA -0.190 4.160 4.350 0.001 0.000 0.268 1085 T C 2.173 176.872 174.700 -0.001 0.000 1.044 1085 T CA 1.989 64.084 62.100 -0.008 0.000 1.139 1085 T CB -0.713 68.076 68.868 -0.132 0.000 0.867 1085 T HN 0.223 nan 8.240 nan 0.000 0.454 1086 K N 1.458 121.837 120.400 -0.035 0.000 2.059 1086 K HA -0.130 4.191 4.320 0.001 0.000 0.212 1086 K C 2.488 178.979 176.600 -0.181 0.000 1.050 1086 K CA 1.965 58.200 56.287 -0.087 0.000 0.927 1086 K CB -1.080 31.363 32.500 -0.095 0.000 0.714 1086 K HN 0.674 nan 8.250 nan 0.000 0.447 1087 R N -2.028 118.313 120.500 -0.265 0.000 2.153 1087 R HA 0.184 4.524 4.340 0.001 0.000 0.218 1087 R C -0.180 175.674 176.300 -0.744 0.000 1.072 1087 R CA 0.749 56.532 56.100 -0.528 0.000 0.990 1087 R CB 0.219 30.099 30.300 -0.700 0.000 0.889 1087 R HN 0.493 nan 8.270 nan 0.000 0.452 1088 F N -0.700 119.190 119.950 -0.100 0.000 2.809 1088 F HA 0.328 4.855 4.527 0.001 0.000 0.369 1088 F C -1.938 173.838 175.800 -0.040 0.000 1.225 1088 F CA -2.286 55.687 58.000 -0.045 0.000 1.201 1088 F CB 1.859 40.870 39.000 0.019 0.000 1.527 1088 F HN -0.234 nan 8.300 nan 0.000 0.565 1089 P HA -0.173 nan 4.420 nan 0.000 0.216 1089 P C 0.600 177.936 177.300 0.059 0.000 1.153 1089 P CA 1.626 64.744 63.100 0.031 0.000 0.858 1089 P CB 0.169 31.854 31.700 -0.025 0.000 0.789 1090 N N -1.310 117.399 118.700 0.014 0.000 2.434 1090 N HA -0.011 4.730 4.740 0.001 0.000 0.196 1090 N C 1.260 176.883 175.510 0.187 0.000 1.183 1090 N CA -0.341 52.715 53.050 0.010 0.000 0.849 1090 N CB -0.325 37.869 38.487 -0.489 0.000 0.992 1090 N HN -0.005 nan 8.380 nan 0.000 0.460 1091 L N 0.689 122.024 121.223 0.186 0.000 1.993 1091 L HA -0.030 4.310 4.340 0.001 0.000 0.206 1091 L C 1.760 178.760 176.870 0.216 0.000 1.074 1091 L CA 1.583 56.535 54.840 0.186 0.000 0.746 1091 L CB -0.894 41.244 42.059 0.132 0.000 0.896 1091 L HN 0.230 nan 8.230 nan 0.000 0.435 1092 L N -0.754 120.600 121.223 0.218 0.000 2.017 1092 L HA -0.186 4.154 4.340 0.001 0.000 0.208 1092 L C 2.610 179.615 176.870 0.224 0.000 1.073 1092 L CA 1.981 56.980 54.840 0.265 0.000 0.745 1092 L CB -0.694 41.542 42.059 0.295 0.000 0.894 1092 L HN 0.411 nan 8.230 nan 0.000 0.432 1093 I N 0.840 121.513 120.570 0.171 0.000 2.286 1093 I HA -0.145 4.025 4.170 0.001 0.000 0.248 1093 I C 2.457 178.711 176.117 0.229 0.000 1.115 1093 I CA 1.474 62.858 61.300 0.141 0.000 1.392 1093 I CB -1.040 37.050 38.000 0.150 0.000 1.065 1093 I HN 0.257 nan 8.210 nan 0.000 0.418 1094 G N -0.336 108.651 108.800 0.312 0.000 2.433 1094 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 1094 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 1094 G C 1.714 176.707 174.900 0.155 0.000 1.186 1094 G CA 1.192 46.452 45.100 0.266 0.000 0.779 1094 G HN 0.333 nan 8.290 nan 0.000 0.543 1095 V N 0.002 120.053 119.914 0.227 0.000 2.392 1095 V HA -0.235 3.885 4.120 0.001 0.000 0.249 1095 V C 2.301 178.554 176.094 0.264 0.000 1.059 1095 V CA 1.871 64.306 62.300 0.226 0.000 1.051 1095 V CB -0.751 31.251 31.823 0.299 0.000 0.658 1095 V HN 0.467 nan 8.190 nan 0.000 0.455 1096 Y N 0.522 120.951 120.300 0.214 0.000 2.097 1096 Y HA -0.288 4.263 4.550 0.001 0.000 0.282 1096 Y C 2.515 178.423 175.900 0.012 0.000 1.152 1096 Y CA 2.022 60.204 58.100 0.137 0.000 1.136 1096 Y CB -0.332 38.055 38.460 -0.123 0.000 0.975 1096 Y HN 0.163 nan 8.280 nan 0.000 0.498 1097 M N -0.574 119.027 119.600 0.002 0.000 2.108 1097 M HA -0.251 4.230 4.480 0.001 0.000 0.261 1097 M C 2.155 178.332 176.300 -0.204 0.000 1.066 1097 M CA 2.039 57.257 55.300 -0.136 0.000 1.107 1097 M CB -0.524 32.009 32.600 -0.112 0.000 1.356 1097 M HN 0.276 nan 8.290 nan 0.000 0.406 1098 I N -0.657 119.783 120.570 -0.215 0.000 2.394 1098 I HA -0.213 3.957 4.170 0.001 0.000 0.251 1098 I C 2.179 178.114 176.117 -0.303 0.000 1.136 1098 I CA 0.806 61.895 61.300 -0.351 0.000 1.425 1098 I CB -0.225 37.373 38.000 -0.670 0.000 1.079 1098 I HN 0.070 nan 8.210 nan 0.000 0.425 1099 V N 0.591 120.404 119.914 -0.170 0.000 2.591 1099 V HA -0.216 3.905 4.120 0.001 0.000 0.249 1099 V C 2.435 178.486 176.094 -0.071 0.000 1.053 1099 V CA 1.518 63.801 62.300 -0.028 0.000 1.068 1099 V CB -0.509 31.430 31.823 0.192 0.000 0.689 1099 V HN 0.364 nan 8.190 nan 0.000 0.462 1100 K N 0.624 120.884 120.400 -0.233 0.000 2.001 1100 K HA -0.185 4.135 4.320 0.001 0.000 0.208 1100 K C 2.371 178.911 176.600 -0.101 0.000 1.048 1100 K CA 1.824 57.971 56.287 -0.233 0.000 0.932 1100 K CB -0.240 31.988 32.500 -0.453 0.000 0.715 1100 K HN 0.518 nan 8.250 nan 0.000 0.437 1101 E N 1.286 121.412 120.200 -0.124 0.000 2.085 1101 E HA -0.211 4.139 4.350 0.001 0.000 0.194 1101 E C 1.508 178.080 176.600 -0.046 0.000 0.994 1101 E CA 1.961 58.315 56.400 -0.078 0.000 0.801 1101 E CB -0.619 29.022 29.700 -0.098 0.000 0.743 1101 E HN 0.549 nan 8.360 nan 0.000 0.453 1102 N N -1.328 117.339 118.700 -0.055 0.000 2.510 1102 N HA 0.178 4.919 4.740 0.001 0.000 0.186 1102 N C 1.537 177.061 175.510 0.023 0.000 1.051 1102 N CA 0.424 53.462 53.050 -0.020 0.000 0.877 1102 N CB 0.755 39.219 38.487 -0.038 0.000 1.183 1102 N HN 0.271 nan 8.380 nan 0.000 0.443 1103 L N 1.692 122.939 121.223 0.039 0.000 2.667 1103 L HA 0.154 4.495 4.340 0.001 0.000 0.232 1103 L C 1.480 178.416 176.870 0.110 0.000 1.138 1103 L CA -0.002 54.886 54.840 0.079 0.000 0.921 1103 L CB 0.130 42.251 42.059 0.104 0.000 1.180 1103 L HN 0.062 nan 8.230 nan 0.000 0.487 1104 S N -0.543 115.226 115.700 0.116 0.000 2.493 1104 S HA -0.180 4.291 4.470 0.001 0.000 0.243 1104 S C 1.329 176.003 174.600 0.124 0.000 0.991 1104 S CA 1.295 59.614 58.200 0.200 0.000 0.957 1104 S CB -0.411 62.927 63.200 0.229 0.000 0.756 1104 S HN 0.604 nan 8.310 nan 0.000 0.521 1105 D N 0.894 121.338 120.400 0.072 0.000 2.350 1105 D HA 0.022 4.662 4.640 0.001 0.000 0.213 1105 D C 0.178 176.506 176.300 0.047 0.000 1.031 1105 D CA -0.160 53.861 54.000 0.034 0.000 0.861 1105 D CB -0.504 40.306 40.800 0.018 0.000 0.926 1105 D HN 0.345 nan 8.370 nan 0.000 0.520 1106 D N 1.149 121.594 120.400 0.075 0.000 2.383 1106 D HA -0.030 4.611 4.640 0.001 0.000 0.252 1106 D C 0.860 177.213 176.300 0.088 0.000 1.166 1106 D CA 0.012 54.055 54.000 0.072 0.000 0.879 1106 D CB 1.405 42.251 40.800 0.077 0.000 1.164 1106 D HN 0.040 nan 8.370 nan 0.000 0.462 1107 Q N 2.777 122.617 119.800 0.066 0.000 2.234 1107 Q HA -0.122 4.218 4.340 0.001 0.000 0.206 1107 Q C 1.885 177.945 176.000 0.100 0.000 0.980 1107 Q CA 1.063 56.907 55.803 0.069 0.000 0.869 1107 Q CB 0.289 29.053 28.738 0.045 0.000 0.912 1107 Q HN 0.683 nan 8.270 nan 0.000 0.436 1108 I N -0.282 120.356 120.570 0.112 0.000 2.193 1108 I HA -0.243 3.928 4.170 0.001 0.000 0.240 1108 I C 1.550 177.828 176.117 0.267 0.000 1.084 1108 I CA 0.674 62.067 61.300 0.156 0.000 1.365 1108 I CB 0.004 38.080 38.000 0.128 0.000 1.064 1108 I HN 0.204 nan 8.210 nan 0.000 0.410 1109 L N 0.599 121.979 121.223 0.262 0.000 2.275 1109 L HA -0.100 4.240 4.340 0.001 0.000 0.215 1109 L C 2.469 179.613 176.870 0.458 0.000 1.119 1109 L CA 1.350 56.419 54.840 0.381 0.000 0.790 1109 L CB -1.060 41.155 42.059 0.260 0.000 0.919 1109 L HN 0.171 nan 8.230 nan 0.000 0.443 1110 R N -0.125 120.590 120.500 0.360 0.000 2.105 1110 R HA -0.155 4.185 4.340 0.001 0.000 0.239 1110 R C 1.834 178.367 176.300 0.388 0.000 1.135 1110 R CA 0.898 57.264 56.100 0.442 0.000 0.967 1110 R CB -0.678 29.776 30.300 0.257 0.000 0.861 1110 R HN 0.429 nan 8.270 nan 0.000 0.442 1111 E N 0.289 120.638 120.200 0.248 0.000 2.130 1111 E HA -0.162 4.188 4.350 0.001 0.000 0.196 1111 E C 1.986 178.537 176.600 -0.083 0.000 0.998 1111 E CA 1.175 57.604 56.400 0.050 0.000 0.806 1111 E CB -0.306 29.355 29.700 -0.065 0.000 0.738 1111 E HN 0.322 nan 8.360 nan 0.000 0.459 1112 F N 0.187 120.158 119.950 0.035 0.000 2.118 1112 F HA -0.115 4.413 4.527 0.001 0.000 0.293 1112 F C 2.277 178.070 175.800 -0.011 0.000 1.102 1112 F CA 0.446 58.374 58.000 -0.119 0.000 1.247 1112 F CB -0.478 38.519 39.000 -0.005 0.000 1.017 1112 F HN -0.007 nan 8.300 nan 0.000 0.475 1113 L N -1.006 120.392 121.223 0.293 0.000 1.994 1113 L HA -0.204 4.136 4.340 0.001 0.000 0.208 1113 L C 1.230 177.961 176.870 -0.231 0.000 1.071 1113 L CA 1.972 56.800 54.840 -0.019 0.000 0.745 1113 L CB -1.591 40.195 42.059 -0.455 0.000 0.892 1113 L HN 0.233 nan 8.230 nan 0.000 0.431 1114 Y N -1.602 118.802 120.300 0.173 0.000 2.720 1114 Y HA 0.403 4.953 4.550 0.001 0.000 0.268 1114 Y C 0.627 176.570 175.900 0.070 0.000 1.142 1114 Y CA -0.384 57.790 58.100 0.123 0.000 1.193 1114 Y CB 0.239 38.758 38.460 0.099 0.000 1.176 1114 Y HN -0.045 nan 8.280 nan 0.000 0.542 1115 S N 0.000 115.767 115.700 0.112 0.000 2.498 1115 S HA 0.000 4.470 4.470 0.001 0.000 0.327 1115 S CA 0.000 58.213 58.200 0.022 0.000 1.107 1115 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 1115 S HN 0.000 nan 8.310 nan 0.000 0.517