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 1uyp_1_D DATA FIRST_RESID 1 DATA SEQUENCE LFKPNYHFFP ITGWMNDPNG LIFWKGKYHM FYQYNPRKPE WGNICWGHAV DATA SEQUENCE SDDLVHWRHL PVALYPDDET HGVFSGSAVE KDGKMFLVYT YYRDPTHNKG DATA SEQUENCE EKETQCVVMS ENGLDFVKYD GNPVISKPPE EGTHAFRDPK VNRSNGEWRM DATA SEQUENCE VLGSGKDEKI GRVLLYTSDD LFHWKYEGAI FEDETTKEIE CPDLVRIGEK DATA SEQUENCE DILIYSITST NSVLFSMGEL KEGKLNVEKR GLLDHGTDFY AAQTFFGTDR DATA SEQUENCE VVVIGWLQSW LRTGLYPTKR EGWNGVMSLP RELYVENNEL KVKPVDELLA DATA SEQUENCE LRKRKVFETA KSGTFLLDVK ENSYEIVCEF SGEIELRMGN ESEEVVITKS DATA SEQUENCE RDELIVDTTR SGVSGGEVRK STVEDEATNR IRAFLDSCSV EFFFNDSIAF DATA SEQUENCE SFRIHPENVY NILSVKSNQV KLEVFELENI WL 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.722 176.870 -0.247 0.000 1.165 1 L CA 0.000 54.654 54.840 -0.309 0.000 0.813 1 L CB 0.000 41.720 42.059 -0.564 0.000 0.961 2 F N 1.795 121.776 119.950 0.052 0.000 2.789 2 F HA 0.285 4.812 4.527 -0.000 0.000 0.300 2 F C 0.910 176.753 175.800 0.072 0.000 1.132 2 F CA -0.369 57.673 58.000 0.070 0.000 1.404 2 F CB 0.268 39.319 39.000 0.086 0.000 1.114 2 F HN -0.154 nan 8.300 nan 0.000 0.584 3 K N 2.736 123.194 120.400 0.097 0.000 2.430 3 K HA 0.029 4.349 4.320 -0.000 0.000 0.280 3 K C -2.385 173.937 176.600 -0.464 0.000 1.063 3 K CA -1.467 54.494 56.287 -0.543 0.000 1.071 3 K CB -0.223 32.012 32.500 -0.441 0.000 0.899 3 K HN -0.132 nan 8.250 nan 0.000 0.473 4 P HA -0.073 nan 4.420 nan 0.000 0.266 4 P C 0.134 177.491 177.300 0.094 0.000 1.193 4 P CA 0.082 63.028 63.100 -0.257 0.000 0.770 4 P CB 0.529 32.110 31.700 -0.198 0.000 0.836 5 N N 1.259 120.031 118.700 0.120 0.000 2.290 5 N HA -0.100 4.640 4.740 -0.000 0.000 0.179 5 N C 0.880 176.598 175.510 0.346 0.000 1.016 5 N CA 1.452 54.686 53.050 0.306 0.000 0.871 5 N CB 0.019 38.695 38.487 0.314 0.000 0.987 5 N HN 0.623 nan 8.380 nan 0.000 0.431 6 Y N -1.793 118.648 120.300 0.236 0.000 2.767 6 Y HA 0.440 4.990 4.550 -0.000 0.000 0.254 6 Y C -0.031 175.897 175.900 0.047 0.000 1.133 6 Y CA -0.813 57.312 58.100 0.042 0.000 1.225 6 Y CB -0.656 37.768 38.460 -0.060 0.000 1.312 6 Y HN -0.108 nan 8.280 nan 0.000 0.560 7 H N 0.580 119.655 119.070 0.008 0.000 2.533 7 H HA 0.263 4.819 4.556 0.000 0.000 0.343 7 H C -1.205 174.353 175.328 0.384 0.000 1.160 7 H CA -1.054 55.076 56.048 0.136 0.000 1.218 7 H CB 2.224 31.977 29.762 -0.015 0.000 1.566 7 H HN 0.189 nan 8.280 nan 0.000 0.522 8 F N 3.480 123.596 119.950 0.278 0.000 2.443 8 F HA 0.236 4.763 4.527 -0.000 0.000 0.353 8 F C -0.776 175.103 175.800 0.132 0.000 1.101 8 F CA -0.350 57.725 58.000 0.126 0.000 1.226 8 F CB -0.030 38.718 39.000 -0.420 0.000 1.140 8 F HN 0.428 nan 8.300 nan 0.000 0.557 9 F N 5.647 124.914 119.950 -1.139 0.000 2.693 9 F HA 0.694 5.221 4.527 0.001 0.000 0.309 9 F C -3.217 171.914 175.800 -1.114 0.000 1.129 9 F CA -2.844 54.608 58.000 -0.914 0.000 0.948 9 F CB 0.465 39.005 39.000 -0.766 0.000 1.315 9 F HN 0.194 nan 8.300 nan 0.000 0.447 10 P HA 0.289 nan 4.420 nan 0.000 0.276 10 P C 0.961 177.852 177.300 -0.682 0.000 1.244 10 P CA -0.340 62.387 63.100 -0.621 0.000 0.801 10 P CB 1.481 33.086 31.700 -0.158 0.000 1.006 11 I N -2.262 117.922 120.570 -0.643 0.000 2.676 11 I HA 0.074 4.244 4.170 -0.000 0.000 0.259 11 I C 0.604 176.617 176.117 -0.174 0.000 1.194 11 I CA 1.003 61.972 61.300 -0.552 0.000 1.473 11 I CB -0.171 37.495 38.000 -0.557 0.000 1.096 11 I HN 0.296 nan 8.210 nan 0.000 0.443 12 T N -0.573 114.003 114.554 0.037 0.000 2.907 12 T HA 0.533 4.883 4.350 -0.000 0.000 0.344 12 T C -0.370 174.538 174.700 0.346 0.000 1.675 12 T CA 0.268 62.492 62.100 0.205 0.000 1.076 12 T CB 0.859 69.812 68.868 0.142 0.000 1.483 12 T HN 1.053 nan 8.240 nan 0.000 0.487 13 G N 2.218 111.223 108.800 0.343 0.000 2.568 13 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.222 13 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.222 13 G C -0.951 174.233 174.900 0.473 0.000 1.321 13 G CA -0.000 45.305 45.100 0.342 0.000 0.893 13 G HN 1.119 nan 8.290 nan 0.000 0.569 14 W N 1.277 122.750 121.300 0.290 0.000 2.478 14 W HA 0.743 5.403 4.660 -0.000 0.000 0.318 14 W C -0.504 176.266 176.519 0.418 0.000 1.062 14 W CA -1.002 56.526 57.345 0.305 0.000 1.210 14 W CB 1.288 30.872 29.460 0.208 0.000 1.325 14 W HN 0.812 nan 8.180 nan 0.000 0.496 15 M N 8.414 127.776 119.600 -0.397 0.000 2.259 15 M HA 0.198 4.678 4.480 -0.000 0.000 0.304 15 M C -0.318 175.531 176.300 -0.751 0.000 1.019 15 M CA -0.297 54.858 55.300 -0.240 0.000 0.922 15 M CB 1.268 33.811 32.600 -0.095 0.000 1.600 15 M HN 0.626 nan 8.290 nan 0.000 0.433 16 N N 2.477 120.814 118.700 -0.605 0.000 2.123 16 N HA 0.272 5.012 4.740 -0.000 0.000 0.202 16 N C -0.996 174.009 175.510 -0.842 0.000 1.383 16 N CA -0.402 51.823 53.050 -1.375 0.000 0.990 16 N CB -0.388 37.356 38.487 -1.238 0.000 1.258 16 N HN 0.477 nan 8.380 nan 0.000 0.335 17 D N 2.785 122.872 120.400 -0.522 0.000 2.488 17 D HA 0.177 4.817 4.640 -0.000 0.000 0.238 17 D C -2.007 174.164 176.300 -0.214 0.000 1.138 17 D CA -0.415 53.412 54.000 -0.287 0.000 0.873 17 D CB 0.039 40.739 40.800 -0.167 0.000 1.183 17 D HN 0.309 nan 8.370 nan 0.000 0.458 18 P HA 0.125 nan 4.420 nan 0.000 0.271 18 P C -0.577 176.564 177.300 -0.264 0.000 1.216 18 P CA -0.355 62.632 63.100 -0.189 0.000 0.776 18 P CB 0.844 32.442 31.700 -0.170 0.000 0.881 19 N N 0.608 119.093 118.700 -0.358 0.000 2.262 19 N HA 0.422 5.162 4.740 -0.000 0.000 0.295 19 N C 0.507 175.830 175.510 -0.311 0.000 1.161 19 N CA -0.033 52.673 53.050 -0.573 0.000 0.767 19 N CB 1.525 39.130 38.487 -1.471 0.000 1.499 19 N HN 0.617 nan 8.380 nan 0.000 0.476 20 G N 0.538 109.242 108.800 -0.160 0.000 2.305 20 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.287 20 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.287 20 G C -0.269 174.812 174.900 0.301 0.000 1.036 20 G CA 0.056 45.251 45.100 0.157 0.000 0.887 20 G HN 0.449 nan 8.290 nan 0.000 0.505 21 L N -0.240 121.007 121.223 0.039 0.000 2.477 21 L HA 0.568 4.908 4.340 -0.000 0.000 0.272 21 L C 0.794 177.779 176.870 0.192 0.000 1.157 21 L CA 0.147 54.867 54.840 -0.201 0.000 0.889 21 L CB 0.688 42.207 42.059 -0.901 0.000 1.158 21 L HN 0.371 nan 8.230 nan 0.000 0.473 22 I N 2.984 123.910 120.570 0.592 0.000 2.787 22 I HA 0.317 4.487 4.170 -0.000 0.000 0.294 22 I C -1.566 175.102 176.117 0.920 0.000 1.365 22 I CA -0.669 61.111 61.300 0.800 0.000 1.029 22 I CB 2.580 40.927 38.000 0.578 0.000 1.313 22 I HN 0.341 nan 8.210 nan 0.000 0.431 23 F N 7.735 128.062 119.950 0.628 0.000 2.390 23 F HA 0.504 5.031 4.527 0.001 0.000 0.361 23 F C -1.409 174.626 175.800 0.390 0.000 1.124 23 F CA -0.152 58.021 58.000 0.288 0.000 1.149 23 F CB 0.671 39.661 39.000 -0.016 0.000 1.160 23 F HN 0.502 nan 8.300 nan 0.000 0.501 24 W N 8.167 129.304 121.300 -0.271 0.000 3.042 24 W HA 0.376 5.038 4.660 0.002 0.000 0.337 24 W C -0.688 175.665 176.519 -0.277 0.000 1.086 24 W CA -1.394 55.860 57.345 -0.152 0.000 1.236 24 W CB 0.995 30.442 29.460 -0.021 0.000 1.381 24 W HN 0.581 nan 8.180 nan 0.000 0.472 25 K N 4.868 124.794 120.400 -0.790 0.000 3.278 25 K HA -0.198 4.122 4.320 -0.000 0.000 0.270 25 K C 0.887 177.183 176.600 -0.506 0.000 0.955 25 K CA 1.393 57.249 56.287 -0.718 0.000 0.723 25 K CB -1.455 30.443 32.500 -1.004 0.000 1.382 25 K HN 1.359 nan 8.250 nan 0.000 0.461 26 G N -0.267 108.112 108.800 -0.703 0.000 2.162 26 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 26 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 26 G C -0.162 174.389 174.900 -0.583 0.000 0.976 26 G CA 0.965 45.727 45.100 -0.564 0.000 0.655 26 G HN 0.404 nan 8.290 nan 0.000 0.533 27 K N -0.874 119.107 120.400 -0.700 0.000 2.426 27 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 27 K C -1.126 175.363 176.600 -0.184 0.000 0.941 27 K CA -1.009 55.102 56.287 -0.294 0.000 0.808 27 K CB 1.623 34.087 32.500 -0.060 0.000 1.265 27 K HN 0.086 nan 8.250 nan 0.000 0.432 28 Y N 1.400 121.817 120.300 0.195 0.000 2.404 28 Y HA 0.169 4.720 4.550 0.001 0.000 0.344 28 Y C 0.098 176.233 175.900 0.392 0.000 0.995 28 Y CA -0.314 58.016 58.100 0.382 0.000 1.201 28 Y CB 0.374 38.928 38.460 0.157 0.000 1.151 28 Y HN 0.435 nan 8.280 nan 0.000 0.517 29 H N 3.595 123.030 119.070 0.609 0.000 2.458 29 H HA 0.505 5.061 4.556 -0.001 0.000 0.330 29 H C -0.562 174.962 175.328 0.326 0.000 1.111 29 H CA -0.698 55.576 56.048 0.376 0.000 1.245 29 H CB 1.344 31.334 29.762 0.380 0.000 1.456 29 H HN 0.669 nan 8.280 nan 0.000 0.488 30 M N 4.268 123.886 119.600 0.029 0.000 2.204 30 M HA 0.438 4.918 4.480 -0.000 0.000 0.293 30 M C -1.804 174.294 176.300 -0.336 0.000 0.994 30 M CA -0.455 54.740 55.300 -0.175 0.000 0.925 30 M CB 0.907 33.211 32.600 -0.494 0.000 1.577 30 M HN 0.378 nan 8.290 nan 0.000 0.439 31 F N 3.604 123.512 119.950 -0.071 0.000 2.461 31 F HA 0.790 5.316 4.527 -0.001 0.000 0.332 31 F C -0.609 175.024 175.800 -0.279 0.000 1.073 31 F CA -0.288 57.611 58.000 -0.169 0.000 1.017 31 F CB 1.294 40.158 39.000 -0.226 0.000 1.301 31 F HN 0.580 nan 8.300 nan 0.000 0.492 32 Y N -2.050 118.099 120.300 -0.253 0.000 2.565 32 Y HA 0.388 4.938 4.550 -0.000 0.000 0.330 32 Y C -1.297 174.457 175.900 -0.242 0.000 1.150 32 Y CA -1.723 56.187 58.100 -0.318 0.000 1.055 32 Y CB 0.539 38.868 38.460 -0.218 0.000 1.337 32 Y HN 0.377 nan 8.280 nan 0.000 0.457 33 Q N 2.529 122.268 119.800 -0.102 0.000 2.255 33 Q HA 0.079 4.419 4.340 -0.000 0.000 0.280 33 Q C -1.544 174.647 176.000 0.320 0.000 1.068 33 Q CA 0.674 56.514 55.803 0.062 0.000 0.911 33 Q CB 0.702 29.493 28.738 0.089 0.000 1.157 33 Q HN 0.744 nan 8.270 nan 0.000 0.380 34 Y N 2.937 123.310 120.300 0.122 0.000 2.433 34 Y HA 0.277 4.827 4.550 -0.000 0.000 0.337 34 Y C -1.183 174.807 175.900 0.149 0.000 1.026 34 Y CA -1.883 56.330 58.100 0.189 0.000 1.037 34 Y CB 1.464 39.937 38.460 0.022 0.000 1.245 34 Y HN 0.524 nan 8.280 nan 0.000 0.443 35 N N 7.831 126.541 118.700 0.017 0.000 2.569 35 N HA 0.420 5.160 4.740 -0.000 0.000 0.254 35 N C -2.386 172.864 175.510 -0.434 0.000 1.004 35 N CA -2.516 50.394 53.050 -0.233 0.000 0.904 35 N CB 1.948 40.402 38.487 -0.055 0.000 1.165 35 N HN 0.297 nan 8.380 nan 0.000 0.513 36 P HA -0.053 nan 4.420 nan 0.000 0.230 36 P C 0.705 177.941 177.300 -0.107 0.000 1.158 36 P CA 0.749 63.571 63.100 -0.463 0.000 0.769 36 P CB 0.533 31.999 31.700 -0.389 0.000 0.807 37 R N 0.567 121.015 120.500 -0.087 0.000 2.115 37 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 37 R C 0.877 177.192 176.300 0.026 0.000 1.100 37 R CA 1.009 57.098 56.100 -0.019 0.000 0.980 37 R CB -0.209 30.073 30.300 -0.029 0.000 0.875 37 R HN 0.380 nan 8.270 nan 0.000 0.445 38 K N -1.364 119.069 120.400 0.056 0.000 2.642 38 K HA 0.228 4.548 4.320 -0.000 0.000 0.290 38 K C -2.900 173.809 176.600 0.182 0.000 1.006 38 K CA -1.527 54.817 56.287 0.096 0.000 0.869 38 K CB 1.657 34.195 32.500 0.062 0.000 1.499 38 K HN -0.315 nan 8.250 nan 0.000 0.403 39 P HA 0.124 nan 4.420 nan 0.000 0.237 39 P C -1.099 176.439 177.300 0.397 0.000 1.723 39 P CA 0.309 63.603 63.100 0.324 0.000 0.882 39 P CB 0.050 31.870 31.700 0.201 0.000 1.810 40 E N -0.676 119.686 120.200 0.272 0.000 2.408 40 E HA 0.170 4.520 4.350 -0.000 0.000 0.275 40 E C -1.131 175.260 176.600 -0.348 0.000 0.935 40 E CA -0.783 55.603 56.400 -0.024 0.000 0.775 40 E CB 1.187 30.871 29.700 -0.026 0.000 1.277 40 E HN 0.100 nan 8.360 nan 0.000 0.455 41 W N 1.275 121.901 121.300 -1.124 0.000 2.210 41 W HA 0.420 5.080 4.660 0.000 0.000 0.330 41 W C 0.337 176.649 176.519 -0.345 0.000 1.334 41 W CA 1.380 58.142 57.345 -0.972 0.000 1.227 41 W CB 0.572 29.546 29.460 -0.811 0.000 1.178 41 W HN 0.583 nan 8.180 nan 0.000 0.560 42 G N 3.357 111.606 108.800 -0.920 0.000 2.358 42 G HA2 0.086 4.046 3.960 -0.000 0.000 0.303 42 G HA3 0.086 4.046 3.960 -0.000 0.000 0.303 42 G C -0.665 173.881 174.900 -0.590 0.000 1.537 42 G CA -0.615 44.023 45.100 -0.769 0.000 0.928 42 G HN 0.749 nan 8.290 nan 0.000 0.656 43 N N -0.682 117.780 118.700 -0.396 0.000 2.705 43 N HA -0.173 4.567 4.740 -0.000 0.000 0.255 43 N C 0.434 175.855 175.510 -0.148 0.000 1.008 43 N CA 0.644 53.587 53.050 -0.178 0.000 0.742 43 N CB -0.660 37.765 38.487 -0.104 0.000 0.906 43 N HN 0.580 nan 8.380 nan 0.000 0.541 44 I N 0.482 120.959 120.570 -0.156 0.000 2.496 44 I HA 0.104 4.274 4.170 -0.000 0.000 0.285 44 I C 1.104 177.273 176.117 0.086 0.000 1.080 44 I CA -0.145 61.123 61.300 -0.055 0.000 1.404 44 I CB 0.231 38.239 38.000 0.015 0.000 1.403 44 I HN 0.289 nan 8.210 nan 0.000 0.539 45 C N 5.575 124.913 119.300 0.064 0.000 2.771 45 C HA 0.500 4.960 4.460 -0.000 0.000 0.333 45 C C -0.460 174.648 174.990 0.196 0.000 1.267 45 C CA -0.743 58.285 59.018 0.017 0.000 1.721 45 C CB 1.774 29.395 27.740 -0.197 0.000 2.222 45 C HN 0.690 nan 8.230 nan 0.000 0.485 46 W N 1.673 122.819 121.300 -0.257 0.000 2.308 46 W HA 0.522 5.181 4.660 -0.001 0.000 0.311 46 W C 0.669 177.003 176.519 -0.307 0.000 1.088 46 W CA -0.307 56.883 57.345 -0.257 0.000 1.309 46 W CB 0.303 29.571 29.460 -0.321 0.000 1.229 46 W HN 0.937 nan 8.180 nan 0.000 0.427 47 G N 1.865 110.393 108.800 -0.453 0.000 2.634 47 G HA2 0.230 4.190 3.960 -0.000 0.000 0.255 47 G HA3 0.230 4.190 3.960 -0.000 0.000 0.255 47 G C -1.165 173.432 174.900 -0.504 0.000 1.205 47 G CA -0.230 44.358 45.100 -0.853 0.000 0.884 47 G HN 0.601 nan 8.290 nan 0.000 0.549 48 H N -0.820 118.067 119.070 -0.305 0.000 2.947 48 H HA 0.544 5.099 4.556 -0.001 0.000 0.354 48 H C -0.895 174.395 175.328 -0.063 0.000 1.085 48 H CA -0.397 55.500 56.048 -0.251 0.000 1.253 48 H CB 1.768 31.447 29.762 -0.138 0.000 1.757 48 H HN 0.787 nan 8.280 nan 0.000 0.523 49 A N 3.943 126.453 122.820 -0.517 0.000 2.527 49 A HA 0.684 5.004 4.320 -0.000 0.000 0.293 49 A C -1.522 175.820 177.584 -0.403 0.000 1.117 49 A CA -0.577 51.227 52.037 -0.388 0.000 0.723 49 A CB 2.160 20.858 19.000 -0.504 0.000 1.313 49 A HN 0.384 nan 8.150 nan 0.000 0.411 50 V N 0.591 120.446 119.914 -0.099 0.000 2.925 50 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 50 V C -0.589 175.518 176.094 0.021 0.000 1.104 50 V CA 0.381 62.616 62.300 -0.108 0.000 0.954 50 V CB 2.414 34.006 31.823 -0.384 0.000 1.022 50 V HN 1.812 nan 8.190 nan 0.000 0.427 51 S N 2.591 118.193 115.700 -0.163 0.000 2.588 51 S HA 0.558 5.028 4.470 -0.000 0.000 0.275 51 S C -0.389 174.141 174.600 -0.116 0.000 1.130 51 S CA -0.695 57.290 58.200 -0.359 0.000 0.855 51 S CB 1.928 64.486 63.200 -1.070 0.000 1.116 51 S HN 0.611 nan 8.310 nan 0.000 0.472 52 D N 0.725 121.073 120.400 -0.087 0.000 2.347 52 D HA 0.106 4.746 4.640 -0.000 0.000 0.213 52 D C 0.332 176.735 176.300 0.171 0.000 0.985 52 D CA 1.075 55.099 54.000 0.041 0.000 0.879 52 D CB 0.029 40.820 40.800 -0.015 0.000 0.919 52 D HN 0.784 nan 8.370 nan 0.000 0.526 53 D N -0.993 119.402 120.400 -0.008 0.000 2.704 53 D HA 0.012 4.652 4.640 -0.000 0.000 0.291 53 D C 1.003 177.014 176.300 -0.481 0.000 1.610 53 D CA -0.339 53.585 54.000 -0.127 0.000 0.807 53 D CB -0.661 40.087 40.800 -0.086 0.000 1.233 53 D HN 0.017 nan 8.370 nan 0.000 0.445 54 L N -0.642 120.110 121.223 -0.786 0.000 4.813 54 L HA -0.300 4.040 4.340 -0.000 0.000 0.434 54 L C 0.553 176.992 176.870 -0.718 0.000 1.106 54 L CA 0.876 55.196 54.840 -0.866 0.000 0.991 54 L CB -1.424 40.166 42.059 -0.781 0.000 2.005 54 L HN 0.211 nan 8.230 nan 0.000 0.817 55 V N -2.800 116.618 119.914 -0.827 0.000 3.102 55 V HA 0.107 4.227 4.120 -0.000 0.000 0.225 55 V C 1.048 176.611 176.094 -0.886 0.000 1.301 55 V CA 0.357 62.235 62.300 -0.703 0.000 1.308 55 V CB 0.217 31.678 31.823 -0.603 0.000 1.129 55 V HN 0.300 nan 8.190 nan 0.000 0.502 56 H N 0.118 118.814 119.070 -0.623 0.000 2.820 56 H HA 0.138 4.694 4.556 0.000 0.000 0.248 56 H C -0.834 174.202 175.328 -0.486 0.000 1.714 56 H CA -0.641 55.119 56.048 -0.480 0.000 1.334 56 H CB -0.476 29.093 29.762 -0.322 0.000 1.693 56 H HN 0.398 nan 8.280 nan 0.000 0.548 57 W N 2.233 123.403 121.300 -0.217 0.000 2.190 57 W HA 0.270 4.930 4.660 -0.000 0.000 0.330 57 W C 0.647 177.082 176.519 -0.139 0.000 1.299 57 W CA -0.507 56.746 57.345 -0.154 0.000 1.215 57 W CB 0.772 30.210 29.460 -0.037 0.000 1.147 57 W HN 0.196 nan 8.180 nan 0.000 0.563 58 R N 1.678 122.274 120.500 0.160 0.000 2.534 58 R HA 0.300 4.640 4.340 -0.000 0.000 0.301 58 R C -0.938 175.426 176.300 0.107 0.000 0.961 58 R CA -1.293 54.881 56.100 0.124 0.000 0.871 58 R CB 1.391 31.741 30.300 0.083 0.000 1.170 58 R HN 0.515 nan 8.270 nan 0.000 0.446 59 H N 1.443 120.679 119.070 0.277 0.000 2.815 59 H HA 0.133 4.689 4.556 -0.000 0.000 0.350 59 H C -0.161 175.242 175.328 0.125 0.000 1.080 59 H CA 0.182 56.354 56.048 0.206 0.000 1.433 59 H CB 0.586 30.444 29.762 0.160 0.000 1.432 59 H HN -0.006 nan 8.280 nan 0.000 0.592 60 L N 3.544 124.904 121.223 0.229 0.000 2.256 60 L HA 0.428 4.768 4.340 -0.000 0.000 0.261 60 L C -2.005 175.019 176.870 0.256 0.000 1.022 60 L CA -2.799 52.167 54.840 0.210 0.000 0.828 60 L CB 0.852 43.015 42.059 0.174 0.000 1.374 60 L HN 0.557 nan 8.230 nan 0.000 0.436 61 P HA 0.060 nan 4.420 nan 0.000 0.266 61 P C -0.666 176.790 177.300 0.260 0.000 1.193 61 P CA -0.270 62.982 63.100 0.252 0.000 0.770 61 P CB 0.271 32.121 31.700 0.249 0.000 0.836 62 V N 2.467 122.510 119.914 0.216 0.000 2.644 62 V HA -0.003 4.117 4.120 -0.000 0.000 0.305 62 V C 1.444 177.584 176.094 0.076 0.000 1.053 62 V CA 1.334 63.692 62.300 0.096 0.000 1.186 62 V CB 0.167 31.975 31.823 -0.024 0.000 0.895 62 V HN 0.783 nan 8.190 nan 0.000 0.490 63 A N 5.903 128.722 122.820 -0.001 0.000 1.901 63 A HA 0.400 4.720 4.320 -0.000 0.000 0.210 63 A C 0.630 178.088 177.584 -0.210 0.000 1.208 63 A CA 0.584 52.587 52.037 -0.056 0.000 0.644 63 A CB 0.132 18.999 19.000 -0.222 0.000 0.863 63 A HN 0.623 nan 8.150 nan 0.000 0.454 64 L N -0.529 120.478 121.223 -0.359 0.000 2.410 64 L HA 0.553 4.893 4.340 -0.000 0.000 0.270 64 L C -1.597 175.030 176.870 -0.406 0.000 0.983 64 L CA -0.712 53.873 54.840 -0.425 0.000 0.822 64 L CB 1.835 43.387 42.059 -0.844 0.000 1.285 64 L HN 0.295 nan 8.230 nan 0.000 0.409 65 Y N 2.140 122.358 120.300 -0.138 0.000 2.485 65 Y HA 0.515 5.065 4.550 -0.001 0.000 0.345 65 Y C -2.029 173.862 175.900 -0.015 0.000 0.998 65 Y CA -2.078 55.994 58.100 -0.047 0.000 1.059 65 Y CB 1.851 40.293 38.460 -0.031 0.000 1.234 65 Y HN 0.376 nan 8.280 nan 0.000 0.461 66 P HA 0.079 nan 4.420 nan 0.000 0.274 66 P C -0.383 177.022 177.300 0.175 0.000 1.231 66 P CA -0.104 63.163 63.100 0.278 0.000 0.790 66 P CB 1.299 33.146 31.700 0.245 0.000 0.951 67 D N 0.252 120.745 120.400 0.155 0.000 2.269 67 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 67 D C 0.521 176.792 176.300 -0.048 0.000 0.963 67 D CA 1.476 55.483 54.000 0.013 0.000 0.864 67 D CB 0.058 40.840 40.800 -0.030 0.000 0.936 67 D HN 0.614 nan 8.370 nan 0.000 0.505 68 D N -2.188 118.178 120.400 -0.057 0.000 2.851 68 D HA 0.107 4.747 4.640 -0.000 0.000 0.339 68 D C 0.222 176.513 176.300 -0.015 0.000 1.347 68 D CA -0.562 53.395 54.000 -0.071 0.000 0.888 68 D CB 0.371 41.082 40.800 -0.148 0.000 1.431 68 D HN -0.358 nan 8.370 nan 0.000 0.509 69 E N -0.993 119.200 120.200 -0.012 0.000 2.274 69 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 69 E C 1.326 177.957 176.600 0.051 0.000 0.996 69 E CA 1.664 58.072 56.400 0.014 0.000 0.840 69 E CB -0.307 29.391 29.700 -0.002 0.000 0.772 69 E HN 0.606 nan 8.360 nan 0.000 0.491 70 T N -2.137 112.473 114.554 0.093 0.000 3.105 70 T HA 0.145 4.495 4.350 -0.000 0.000 0.253 70 T C 0.067 174.914 174.700 0.246 0.000 1.047 70 T CA -0.338 61.855 62.100 0.156 0.000 0.944 70 T CB -0.055 68.892 68.868 0.132 0.000 1.016 70 T HN -0.047 nan 8.240 nan 0.000 0.544 71 H N 0.080 119.092 119.070 -0.097 0.000 2.797 71 H HA 0.830 5.386 4.556 -0.000 0.000 0.362 71 H C 0.285 175.564 175.328 -0.082 0.000 1.183 71 H CA -0.752 55.163 56.048 -0.221 0.000 1.197 71 H CB 1.568 31.112 29.762 -0.364 0.000 1.835 71 H HN 0.367 nan 8.280 nan 0.000 0.567 72 G N -0.539 108.226 108.800 -0.059 0.000 2.659 72 G HA2 0.468 4.428 3.960 -0.000 0.000 0.296 72 G HA3 0.468 4.428 3.960 -0.000 0.000 0.296 72 G C -1.376 173.611 174.900 0.146 0.000 1.369 72 G CA -0.711 44.445 45.100 0.094 0.000 0.937 72 G HN 0.464 nan 8.290 nan 0.000 0.485 73 V N 2.918 123.035 119.914 0.338 0.000 2.299 73 V HA 0.303 4.423 4.120 -0.000 0.000 0.255 73 V C -0.085 176.400 176.094 0.651 0.000 1.100 73 V CA -0.680 61.840 62.300 0.367 0.000 0.938 73 V CB -0.794 31.030 31.823 0.001 0.000 1.139 73 V HN 0.453 nan 8.190 nan 0.000 0.490 74 F N 1.310 121.492 119.950 0.387 0.000 2.239 74 F HA 0.384 4.911 4.527 -0.000 0.000 0.288 74 F C 1.446 177.538 175.800 0.487 0.000 1.225 74 F CA -0.885 57.334 58.000 0.366 0.000 1.162 74 F CB 0.332 39.487 39.000 0.258 0.000 1.484 74 F HN 0.317 nan 8.300 nan 0.000 0.512 75 S N -0.898 115.090 115.700 0.481 0.000 2.600 75 S HA 0.596 5.066 4.470 -0.000 0.000 0.265 75 S C 0.360 175.216 174.600 0.425 0.000 1.325 75 S CA 0.241 58.629 58.200 0.313 0.000 1.002 75 S CB 0.956 64.207 63.200 0.086 0.000 0.921 75 S HN 0.953 nan 8.310 nan 0.000 0.554 76 G N 0.113 109.129 108.800 0.360 0.000 2.340 76 G HA2 0.525 4.485 3.960 -0.000 0.000 0.299 76 G HA3 0.525 4.485 3.960 -0.000 0.000 0.299 76 G C -1.202 173.860 174.900 0.271 0.000 1.291 76 G CA -0.159 45.175 45.100 0.391 0.000 0.841 76 G HN 0.986 nan 8.290 nan 0.000 0.500 77 S N -1.483 114.375 115.700 0.264 0.000 2.740 77 S HA 0.960 5.430 4.470 -0.000 0.000 0.300 77 S C -0.315 174.374 174.600 0.148 0.000 1.147 77 S CA -0.001 58.295 58.200 0.160 0.000 0.871 77 S CB 1.750 65.016 63.200 0.110 0.000 1.173 77 S HN 2.366 nan 8.310 nan 0.000 0.510 78 A N -0.083 122.795 122.820 0.097 0.000 2.454 78 A HA 0.904 5.224 4.320 -0.000 0.000 0.302 78 A C -1.139 176.355 177.584 -0.149 0.000 1.079 78 A CA -0.827 51.221 52.037 0.020 0.000 0.731 78 A CB 1.685 20.753 19.000 0.114 0.000 1.299 78 A HN 1.089 nan 8.150 nan 0.000 0.413 79 V N 0.342 120.060 119.914 -0.327 0.000 3.188 79 V HA 0.523 4.643 4.120 -0.000 0.000 0.305 79 V C -0.863 175.003 176.094 -0.381 0.000 1.232 79 V CA -0.556 61.244 62.300 -0.833 0.000 1.043 79 V CB 2.276 33.647 31.823 -0.754 0.000 1.068 79 V HN 1.006 nan 8.190 nan 0.000 0.439 80 E N 2.807 122.855 120.200 -0.253 0.000 2.176 80 E HA 0.540 4.890 4.350 -0.000 0.000 0.267 80 E C -1.202 175.572 176.600 0.291 0.000 0.893 80 E CA -0.608 55.946 56.400 0.256 0.000 0.761 80 E CB 1.517 31.554 29.700 0.562 0.000 1.133 80 E HN 0.548 nan 8.360 nan 0.000 0.409 81 K N 4.194 124.754 120.400 0.267 0.000 2.507 81 K HA 0.163 4.483 4.320 -0.000 0.000 0.251 81 K C -1.190 175.577 176.600 0.278 0.000 0.943 81 K CA -0.474 55.916 56.287 0.172 0.000 0.794 81 K CB 0.980 33.251 32.500 -0.382 0.000 1.188 81 K HN 0.560 nan 8.250 nan 0.000 0.428 82 D N 3.250 123.785 120.400 0.224 0.000 2.708 82 D HA -0.204 4.436 4.640 -0.000 0.000 0.236 82 D C 0.717 177.155 176.300 0.229 0.000 1.146 82 D CA 1.832 55.953 54.000 0.202 0.000 0.662 82 D CB -1.234 39.678 40.800 0.187 0.000 1.059 82 D HN 1.102 nan 8.370 nan 0.000 0.428 83 G N -0.972 107.982 108.800 0.257 0.000 2.212 83 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.266 83 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.266 83 G C 0.414 175.585 174.900 0.452 0.000 0.978 83 G CA 1.005 46.265 45.100 0.266 0.000 0.632 83 G HN 0.533 nan 8.290 nan 0.000 0.537 84 K N -0.183 120.485 120.400 0.447 0.000 2.095 84 K HA 0.684 5.004 4.320 -0.000 0.000 0.252 84 K C 0.310 177.082 176.600 0.288 0.000 0.977 84 K CA -0.760 55.750 56.287 0.371 0.000 0.900 84 K CB 1.369 33.988 32.500 0.198 0.000 1.060 84 K HN 0.199 nan 8.250 nan 0.000 0.449 85 M N 2.776 122.241 119.600 -0.225 0.000 2.157 85 M HA 0.325 4.805 4.480 -0.000 0.000 0.354 85 M C -1.583 174.572 176.300 -0.242 0.000 1.170 85 M CA -0.409 54.632 55.300 -0.432 0.000 1.060 85 M CB 0.375 32.343 32.600 -1.052 0.000 1.615 85 M HN 0.399 nan 8.290 nan 0.000 0.460 86 F N 5.445 125.255 119.950 -0.233 0.000 2.444 86 F HA 0.511 5.037 4.527 -0.001 0.000 0.342 86 F C -0.620 175.060 175.800 -0.200 0.000 1.121 86 F CA -0.559 57.324 58.000 -0.196 0.000 0.997 86 F CB 1.372 40.208 39.000 -0.274 0.000 1.130 86 F HN 0.424 nan 8.300 nan 0.000 0.454 87 L N 4.289 125.478 121.223 -0.058 0.000 2.317 87 L HA 0.750 5.090 4.340 -0.000 0.000 0.281 87 L C -0.854 176.009 176.870 -0.011 0.000 1.024 87 L CA -1.035 53.722 54.840 -0.138 0.000 0.810 87 L CB 1.650 43.405 42.059 -0.507 0.000 1.240 87 L HN 0.231 nan 8.230 nan 0.000 0.427 88 V N 3.344 123.274 119.914 0.028 0.000 2.483 88 V HA 0.519 4.639 4.120 -0.000 0.000 0.297 88 V C -0.970 175.168 176.094 0.073 0.000 1.027 88 V CA -0.641 61.647 62.300 -0.021 0.000 0.855 88 V CB 1.240 33.010 31.823 -0.090 0.000 0.995 88 V HN 0.674 nan 8.190 nan 0.000 0.424 89 Y N 1.042 121.257 120.300 -0.143 0.000 2.625 89 Y HA 0.783 5.333 4.550 -0.000 0.000 0.338 89 Y C -0.255 175.631 175.900 -0.022 0.000 1.123 89 Y CA -1.298 56.780 58.100 -0.037 0.000 1.046 89 Y CB 1.251 39.592 38.460 -0.199 0.000 1.299 89 Y HN 0.335 nan 8.280 nan 0.000 0.464 90 T N 2.416 117.115 114.554 0.242 0.000 2.817 90 T HA 0.203 4.553 4.350 -0.000 0.000 0.293 90 T C -1.528 173.379 174.700 0.345 0.000 0.964 90 T CA -0.038 62.160 62.100 0.164 0.000 1.085 90 T CB 0.012 69.002 68.868 0.203 0.000 0.921 90 T HN 0.538 nan 8.240 nan 0.000 0.502 91 Y N 3.775 124.092 120.300 0.028 0.000 2.328 91 Y HA 0.470 5.021 4.550 0.001 0.000 0.337 91 Y C -0.886 174.959 175.900 -0.093 0.000 1.008 91 Y CA -2.085 56.039 58.100 0.040 0.000 1.129 91 Y CB 0.599 39.084 38.460 0.042 0.000 1.185 91 Y HN 0.668 nan 8.280 nan 0.000 0.476 92 Y N 6.679 126.488 120.300 -0.818 0.000 2.377 92 Y HA 0.589 5.139 4.550 -0.000 0.000 0.339 92 Y C -0.793 174.528 175.900 -0.964 0.000 1.011 92 Y CA -0.962 56.596 58.100 -0.902 0.000 1.093 92 Y CB 0.861 38.410 38.460 -1.520 0.000 1.201 92 Y HN 0.668 nan 8.280 nan 0.000 0.455 93 R N 4.671 124.303 120.500 -1.448 0.000 2.494 93 R HA 0.270 4.609 4.340 -0.000 0.000 0.305 93 R C -1.131 174.331 176.300 -1.397 0.000 0.959 93 R CA -0.740 54.478 56.100 -1.470 0.000 0.864 93 R CB 0.804 30.430 30.300 -1.124 0.000 1.159 93 R HN 0.763 nan 8.270 nan 0.000 0.446 94 D N 4.626 124.545 120.400 -0.802 0.000 2.390 94 D HA 0.087 4.727 4.640 -0.000 0.000 0.236 94 D C -2.249 173.897 176.300 -0.256 0.000 1.189 94 D CA -1.060 52.741 54.000 -0.330 0.000 0.887 94 D CB 0.688 41.458 40.800 -0.051 0.000 1.198 94 D HN 0.330 nan 8.370 nan 0.000 0.444 95 P HA 0.141 nan 4.420 nan 0.000 0.271 95 P C -0.483 176.800 177.300 -0.028 0.000 1.220 95 P CA -0.085 62.973 63.100 -0.071 0.000 0.768 95 P CB 0.693 32.376 31.700 -0.028 0.000 0.848 96 T N -1.603 112.943 114.554 -0.013 0.000 2.762 96 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 96 T C 0.205 174.966 174.700 0.101 0.000 1.079 96 T CA -0.822 61.303 62.100 0.042 0.000 1.016 96 T CB 0.206 69.085 68.868 0.020 0.000 1.322 96 T HN 0.387 nan 8.240 nan 0.000 0.525 97 H N 2.587 121.647 119.070 -0.017 0.000 4.239 97 H HA -0.183 4.373 4.556 0.000 0.000 0.245 97 H C 0.514 175.830 175.328 -0.020 0.000 0.548 97 H CA 0.936 56.974 56.048 -0.016 0.000 1.220 97 H CB -1.262 28.493 29.762 -0.012 0.000 1.400 97 H HN 0.648 nan 8.280 nan 0.000 0.925 98 N N -0.250 118.471 118.700 0.034 0.000 2.936 98 N HA -0.183 4.557 4.740 -0.000 0.000 0.236 98 N C -0.665 174.844 175.510 -0.002 0.000 0.930 98 N CA 0.804 53.850 53.050 -0.006 0.000 0.966 98 N CB -0.552 37.916 38.487 -0.031 0.000 1.090 98 N HN 0.518 nan 8.380 nan 0.000 0.592 99 K N 1.539 121.945 120.400 0.010 0.000 2.205 99 K HA 0.481 4.801 4.320 -0.000 0.000 0.279 99 K C 0.879 177.454 176.600 -0.042 0.000 1.027 99 K CA -0.034 56.245 56.287 -0.015 0.000 0.932 99 K CB 1.377 33.871 32.500 -0.009 0.000 1.032 99 K HN 0.133 nan 8.250 nan 0.000 0.466 100 G N 1.220 109.984 108.800 -0.060 0.000 2.522 100 G HA2 0.116 4.076 3.960 -0.000 0.000 0.304 100 G HA3 0.116 4.076 3.960 -0.000 0.000 0.304 100 G C -0.642 174.180 174.900 -0.131 0.000 1.210 100 G CA -0.528 44.523 45.100 -0.081 0.000 0.960 100 G HN 0.750 nan 8.290 nan 0.000 0.497 101 E N -0.833 119.284 120.200 -0.139 0.000 2.398 101 E HA 0.396 4.746 4.350 -0.000 0.000 0.263 101 E C -0.383 176.095 176.600 -0.203 0.000 1.046 101 E CA -0.153 56.117 56.400 -0.216 0.000 0.908 101 E CB 0.781 30.422 29.700 -0.099 0.000 0.963 101 E HN 0.357 nan 8.360 nan 0.000 0.431 102 K N 2.198 122.403 120.400 -0.325 0.000 2.523 102 K HA 0.273 4.593 4.320 -0.000 0.000 0.257 102 K C -1.648 174.841 176.600 -0.184 0.000 0.932 102 K CA -0.543 55.628 56.287 -0.193 0.000 0.812 102 K CB 1.926 34.315 32.500 -0.184 0.000 1.326 102 K HN 0.614 nan 8.250 nan 0.000 0.433 103 E N 1.735 121.953 120.200 0.030 0.000 2.224 103 E HA 0.313 4.663 4.350 -0.000 0.000 0.265 103 E C -1.263 175.454 176.600 0.196 0.000 0.878 103 E CA -0.838 55.634 56.400 0.120 0.000 0.759 103 E CB 2.205 32.071 29.700 0.276 0.000 1.164 103 E HN 0.695 nan 8.360 nan 0.000 0.414 104 T N -0.061 114.554 114.554 0.103 0.000 2.916 104 T HA 0.437 4.787 4.350 -0.000 0.000 0.292 104 T C -0.562 174.108 174.700 -0.051 0.000 1.055 104 T CA -1.188 60.964 62.100 0.087 0.000 1.009 104 T CB 1.676 70.588 68.868 0.072 0.000 1.118 104 T HN 0.110 nan 8.240 nan 0.000 0.497 105 Q N 0.451 120.156 119.800 -0.159 0.000 2.271 105 Q HA 0.625 4.965 4.340 -0.000 0.000 0.258 105 Q C -0.723 175.064 176.000 -0.355 0.000 0.936 105 Q CA -0.492 55.115 55.803 -0.327 0.000 0.909 105 Q CB 1.409 29.866 28.738 -0.468 0.000 1.253 105 Q HN 0.851 nan 8.270 nan 0.000 0.440 106 C N 0.910 119.843 119.300 -0.611 0.000 2.971 106 C HA 0.844 5.304 4.460 -0.000 0.000 0.310 106 C C -0.157 174.409 174.990 -0.707 0.000 1.285 106 C CA -0.654 57.957 59.018 -0.679 0.000 1.593 106 C CB 2.351 29.551 27.740 -0.899 0.000 2.076 106 C HN 0.619 nan 8.230 nan 0.000 0.472 107 V N 1.304 121.059 119.914 -0.265 0.000 2.789 107 V HA 0.784 4.904 4.120 -0.000 0.000 0.311 107 V C -0.642 175.527 176.094 0.125 0.000 1.073 107 V CA -0.413 61.888 62.300 0.001 0.000 0.921 107 V CB 1.919 33.851 31.823 0.182 0.000 1.009 107 V HN 0.695 nan 8.190 nan 0.000 0.426 108 V N 4.861 124.847 119.914 0.120 0.000 2.962 108 V HA 0.672 4.792 4.120 -0.000 0.000 0.313 108 V C -0.627 175.399 176.094 -0.113 0.000 1.099 108 V CA -0.539 61.778 62.300 0.029 0.000 0.971 108 V CB 2.209 34.013 31.823 -0.031 0.000 1.028 108 V HN 0.835 nan 8.190 nan 0.000 0.430 109 M N 3.110 122.582 119.600 -0.213 0.000 2.572 109 M HA 0.671 5.151 4.480 -0.000 0.000 0.299 109 M C -1.280 174.782 176.300 -0.397 0.000 1.205 109 M CA -0.215 54.770 55.300 -0.525 0.000 0.876 109 M CB 2.104 34.223 32.600 -0.802 0.000 1.728 109 M HN 0.699 nan 8.290 nan 0.000 0.458 110 S N 1.581 116.969 115.700 -0.520 0.000 2.548 110 S HA 0.422 4.892 4.470 -0.000 0.000 0.276 110 S C -0.081 174.290 174.600 -0.381 0.000 1.129 110 S CA -0.438 57.400 58.200 -0.603 0.000 0.931 110 S CB 1.582 64.101 63.200 -1.134 0.000 1.068 110 S HN 0.841 nan 8.310 nan 0.000 0.480 111 E N 2.021 122.091 120.200 -0.217 0.000 2.318 111 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 111 E C 0.729 177.426 176.600 0.161 0.000 0.998 111 E CA 0.508 56.912 56.400 0.006 0.000 0.859 111 E CB 0.135 29.842 29.700 0.011 0.000 0.812 111 E HN 0.744 nan 8.360 nan 0.000 0.492 112 N N -1.211 117.505 118.700 0.027 0.000 2.181 112 N HA 0.081 4.821 4.740 -0.000 0.000 0.207 112 N C 1.095 176.729 175.510 0.208 0.000 1.182 112 N CA 0.654 53.817 53.050 0.188 0.000 0.893 112 N CB 0.906 39.439 38.487 0.077 0.000 1.032 112 N HN 0.088 nan 8.380 nan 0.000 0.513 113 G N -0.016 108.659 108.800 -0.208 0.000 2.159 113 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 113 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 113 G C 0.251 175.178 174.900 0.046 0.000 0.977 113 G CA 0.643 45.631 45.100 -0.188 0.000 0.652 113 G HN 0.300 nan 8.290 nan 0.000 0.531 114 L N -0.088 121.062 121.223 -0.123 0.000 2.806 114 L HA 0.406 4.746 4.340 -0.000 0.000 0.242 114 L C 0.051 176.887 176.870 -0.056 0.000 1.068 114 L CA 0.653 55.537 54.840 0.072 0.000 0.923 114 L CB 0.312 42.443 42.059 0.120 0.000 1.364 114 L HN 0.174 nan 8.230 nan 0.000 0.511 115 D N -0.162 120.037 120.400 -0.335 0.000 2.344 115 D HA 0.427 5.067 4.640 -0.000 0.000 0.239 115 D C -0.992 174.961 176.300 -0.578 0.000 1.064 115 D CA -0.021 53.826 54.000 -0.255 0.000 0.829 115 D CB 1.463 42.175 40.800 -0.147 0.000 1.129 115 D HN -0.190 nan 8.370 nan 0.000 0.506 116 F N 0.908 120.799 119.950 -0.098 0.000 2.467 116 F HA 0.348 4.876 4.527 0.003 0.000 0.336 116 F C 0.333 176.048 175.800 -0.141 0.000 1.123 116 F CA -1.145 56.758 58.000 -0.163 0.000 0.964 116 F CB 1.952 40.822 39.000 -0.217 0.000 1.136 116 F HN 0.043 nan 8.300 nan 0.000 0.447 117 V N 0.432 120.333 119.914 -0.023 0.000 2.540 117 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 117 V C -0.552 175.521 176.094 -0.035 0.000 1.035 117 V CA -1.357 60.916 62.300 -0.044 0.000 0.873 117 V CB 1.429 33.208 31.823 -0.073 0.000 0.992 117 V HN 0.665 nan 8.190 nan 0.000 0.428 118 K N 3.396 123.775 120.400 -0.034 0.000 2.382 118 K HA 0.263 4.583 4.320 -0.000 0.000 0.275 118 K C -0.488 176.111 176.600 -0.002 0.000 1.009 118 K CA -0.293 55.982 56.287 -0.020 0.000 0.970 118 K CB 0.447 32.908 32.500 -0.065 0.000 0.934 118 K HN 0.805 nan 8.250 nan 0.000 0.479 119 Y N 3.160 123.397 120.300 -0.105 0.000 2.632 119 Y HA -0.117 4.433 4.550 -0.001 0.000 0.329 119 Y C 0.734 176.519 175.900 -0.193 0.000 1.174 119 Y CA 0.049 58.041 58.100 -0.180 0.000 1.469 119 Y CB 0.228 38.581 38.460 -0.178 0.000 1.242 119 Y HN 0.689 nan 8.280 nan 0.000 0.540 120 D N 3.732 123.737 120.400 -0.658 0.000 2.221 120 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 120 D C 1.739 177.562 176.300 -0.796 0.000 0.982 120 D CA 1.631 55.275 54.000 -0.594 0.000 0.857 120 D CB -0.119 40.423 40.800 -0.431 0.000 0.934 120 D HN 0.866 nan 8.370 nan 0.000 0.475 121 G N 0.089 107.915 108.800 -1.624 0.000 3.233 121 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.227 121 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.227 121 G C 0.577 175.225 174.900 -0.419 0.000 1.175 121 G CA -0.370 44.117 45.100 -1.023 0.000 0.781 121 G HN 0.052 nan 8.290 nan 0.000 0.542 122 N N 2.152 120.670 118.700 -0.304 0.000 2.441 122 N HA 0.179 4.919 4.740 -0.000 0.000 0.251 122 N C -2.006 173.457 175.510 -0.079 0.000 1.242 122 N CA -0.666 52.344 53.050 -0.068 0.000 0.898 122 N CB 1.057 39.484 38.487 -0.100 0.000 1.100 122 N HN 0.159 nan 8.380 nan 0.000 0.443 123 P HA 0.137 nan 4.420 nan 0.000 0.277 123 P C 0.630 177.958 177.300 0.046 0.000 1.240 123 P CA -0.422 62.667 63.100 -0.018 0.000 0.798 123 P CB 1.197 32.889 31.700 -0.012 0.000 0.979 124 V N 1.709 121.660 119.914 0.060 0.000 2.591 124 V HA -0.014 4.106 4.120 -0.000 0.000 0.249 124 V C 1.121 177.283 176.094 0.113 0.000 1.053 124 V CA 1.254 63.651 62.300 0.162 0.000 1.068 124 V CB -0.282 31.655 31.823 0.191 0.000 0.689 124 V HN 0.436 nan 8.190 nan 0.000 0.462 125 I N -0.367 120.177 120.570 -0.043 0.000 2.468 125 I HA 0.214 4.384 4.170 -0.000 0.000 0.285 125 I C 0.903 177.046 176.117 0.043 0.000 1.039 125 I CA 0.023 61.300 61.300 -0.037 0.000 1.074 125 I CB 1.987 39.825 38.000 -0.270 0.000 1.228 125 I HN 0.055 nan 8.210 nan 0.000 0.436 126 S N 4.885 120.630 115.700 0.074 0.000 2.486 126 S HA 0.201 4.671 4.470 -0.000 0.000 0.220 126 S C 0.447 175.085 174.600 0.063 0.000 1.011 126 S CA 0.095 58.334 58.200 0.064 0.000 0.921 126 S CB 0.094 63.319 63.200 0.041 0.000 0.785 126 S HN 0.702 nan 8.310 nan 0.000 0.517 127 K N -0.094 120.332 120.400 0.044 0.000 2.555 127 K HA 0.613 4.932 4.320 -0.000 0.000 0.279 127 K C -3.620 172.769 176.600 -0.353 0.000 0.986 127 K CA -2.232 53.984 56.287 -0.117 0.000 0.880 127 K CB 0.445 32.882 32.500 -0.105 0.000 1.474 127 K HN -0.139 nan 8.250 nan 0.000 0.433 128 P HA 0.198 nan 4.420 nan 0.000 0.272 128 P C -2.147 174.859 177.300 -0.492 0.000 1.240 128 P CA -1.258 61.200 63.100 -1.069 0.000 0.791 128 P CB -0.014 31.059 31.700 -1.045 0.000 0.978 129 P HA 0.072 nan 4.420 nan 0.000 0.224 129 P C -0.101 176.998 177.300 -0.334 0.000 1.157 129 P CA 1.191 63.954 63.100 -0.560 0.000 0.799 129 P CB 0.522 31.353 31.700 -1.448 0.000 0.809 130 E N -1.097 118.930 120.200 -0.288 0.000 2.367 130 E HA 0.299 4.649 4.350 -0.000 0.000 0.273 130 E C -0.931 175.557 176.600 -0.185 0.000 0.903 130 E CA -0.906 55.389 56.400 -0.174 0.000 0.764 130 E CB 1.978 31.611 29.700 -0.112 0.000 1.252 130 E HN -0.150 nan 8.360 nan 0.000 0.446 131 E N -0.360 119.762 120.200 -0.130 0.000 2.392 131 E HA 0.313 4.662 4.350 -0.000 0.000 0.259 131 E C 0.602 177.113 176.600 -0.148 0.000 1.108 131 E CA 1.315 57.640 56.400 -0.126 0.000 0.916 131 E CB 0.591 30.250 29.700 -0.069 0.000 0.989 131 E HN 0.666 nan 8.360 nan 0.000 0.432 132 G N 2.274 110.969 108.800 -0.175 0.000 2.148 132 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 132 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 132 G C 0.152 174.811 174.900 -0.402 0.000 0.981 132 G CA 0.589 45.576 45.100 -0.188 0.000 0.670 132 G HN 0.794 nan 8.290 nan 0.000 0.528 133 T N -1.226 112.968 114.554 -0.600 0.000 2.767 133 T HA 0.730 5.079 4.350 -0.000 0.000 0.288 133 T C 0.069 174.245 174.700 -0.874 0.000 0.963 133 T CA -0.453 61.344 62.100 -0.506 0.000 1.019 133 T CB 2.063 70.722 68.868 -0.348 0.000 0.923 133 T HN 0.381 nan 8.240 nan 0.000 0.468 134 H N 1.654 120.751 119.070 0.046 0.000 3.220 134 H HA 0.655 5.211 4.556 -0.000 0.000 0.299 134 H C 0.953 176.372 175.328 0.152 0.000 1.604 134 H CA -0.658 55.443 56.048 0.088 0.000 1.260 134 H CB 0.828 30.625 29.762 0.057 0.000 1.846 134 H HN 0.911 nan 8.280 nan 0.000 0.632 135 A N 0.494 123.494 122.820 0.300 0.000 2.704 135 A HA -0.269 4.051 4.320 -0.000 0.000 0.299 135 A C -0.119 177.630 177.584 0.276 0.000 1.507 135 A CA 0.841 53.018 52.037 0.234 0.000 0.776 135 A CB -2.603 16.494 19.000 0.160 0.000 1.027 135 A HN 0.419 nan 8.150 nan 0.000 0.475 136 F N 1.637 121.668 119.950 0.136 0.000 2.651 136 F HA 0.508 5.035 4.527 0.000 0.000 0.347 136 F C 0.875 176.742 175.800 0.111 0.000 1.284 136 F CA 0.320 58.380 58.000 0.100 0.000 1.175 136 F CB -0.332 38.712 39.000 0.072 0.000 1.542 136 F HN 0.642 nan 8.300 nan 0.000 0.661 137 R N 2.524 122.980 120.500 -0.074 0.000 2.728 137 R HA 0.435 4.775 4.340 -0.000 0.000 0.274 137 R C -1.697 174.590 176.300 -0.023 0.000 1.030 137 R CA -0.899 55.172 56.100 -0.048 0.000 0.876 137 R CB 0.941 31.337 30.300 0.160 0.000 1.259 137 R HN 0.224 nan 8.270 nan 0.000 0.468 138 D N 0.049 120.462 120.400 0.022 0.000 3.335 138 D HA -0.062 4.578 4.640 -0.000 0.000 0.254 138 D C -2.472 173.824 176.300 -0.006 0.000 1.055 138 D CA 0.340 54.372 54.000 0.053 0.000 0.971 138 D CB -0.720 40.115 40.800 0.057 0.000 0.990 138 D HN 0.518 nan 8.370 nan 0.000 0.423 139 P HA 0.083 nan 4.420 nan 0.000 0.276 139 P C -0.040 177.246 177.300 -0.024 0.000 1.253 139 P CA -0.032 63.001 63.100 -0.111 0.000 0.766 139 P CB 0.906 32.458 31.700 -0.246 0.000 0.845 140 K N 3.791 124.196 120.400 0.008 0.000 2.316 140 K HA 0.343 4.663 4.320 -0.000 0.000 0.267 140 K C -0.952 175.710 176.600 0.102 0.000 1.025 140 K CA -0.816 55.512 56.287 0.069 0.000 0.896 140 K CB 1.169 33.724 32.500 0.090 0.000 1.124 140 K HN 0.208 nan 8.250 nan 0.000 0.451 141 V N 5.779 125.769 119.914 0.127 0.000 2.398 141 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 141 V C 0.373 176.684 176.094 0.362 0.000 1.026 141 V CA -0.857 61.567 62.300 0.207 0.000 0.868 141 V CB 1.408 33.299 31.823 0.112 0.000 0.982 141 V HN 0.859 nan 8.190 nan 0.000 0.443 142 N N 3.738 122.716 118.700 0.463 0.000 2.831 142 N HA 0.543 5.283 4.740 -0.000 0.000 0.276 142 N C -1.055 174.780 175.510 0.541 0.000 1.416 142 N CA -1.092 52.304 53.050 0.576 0.000 0.799 142 N CB 2.490 41.211 38.487 0.389 0.000 1.554 142 N HN 0.388 nan 8.380 nan 0.000 0.541 143 R N 0.198 120.926 120.500 0.380 0.000 2.294 143 R HA 0.475 4.815 4.340 -0.000 0.000 0.319 143 R C -1.414 174.891 176.300 0.007 0.000 0.984 143 R CA -0.281 55.831 56.100 0.021 0.000 0.861 143 R CB 0.554 30.808 30.300 -0.077 0.000 1.104 143 R HN 0.638 nan 8.270 nan 0.000 0.451 144 S N 3.623 119.298 115.700 -0.042 0.000 2.572 144 S HA 0.330 4.800 4.470 -0.000 0.000 0.274 144 S C -1.175 173.393 174.600 -0.053 0.000 1.150 144 S CA -0.630 57.560 58.200 -0.017 0.000 0.944 144 S CB 0.553 63.779 63.200 0.043 0.000 1.071 144 S HN 0.767 nan 8.310 nan 0.000 0.479 145 N N 2.577 121.247 118.700 -0.051 0.000 2.727 145 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 145 N C 0.772 176.234 175.510 -0.080 0.000 1.048 145 N CA 1.819 54.839 53.050 -0.050 0.000 0.714 145 N CB -1.466 37.007 38.487 -0.024 0.000 0.959 145 N HN 1.616 nan 8.380 nan 0.000 0.544 146 G N -1.380 107.345 108.800 -0.124 0.000 2.153 146 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 146 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 146 G C -0.092 174.677 174.900 -0.217 0.000 0.994 146 G CA 0.902 45.905 45.100 -0.161 0.000 0.698 146 G HN 0.606 nan 8.290 nan 0.000 0.521 147 E N -1.954 118.101 120.200 -0.242 0.000 2.416 147 E HA 0.530 4.880 4.350 -0.000 0.000 0.273 147 E C -0.804 175.611 176.600 -0.308 0.000 0.935 147 E CA -1.187 55.071 56.400 -0.237 0.000 0.784 147 E CB 1.315 30.976 29.700 -0.066 0.000 1.301 147 E HN 0.220 nan 8.360 nan 0.000 0.454 148 W N 1.506 122.790 121.300 -0.028 0.000 2.365 148 W HA 0.407 5.066 4.660 -0.002 0.000 0.316 148 W C 0.419 177.043 176.519 0.175 0.000 1.164 148 W CA -0.417 56.960 57.345 0.053 0.000 1.204 148 W CB 0.904 30.335 29.460 -0.048 0.000 1.213 148 W HN 0.079 nan 8.180 nan 0.000 0.539 149 R N 4.369 125.175 120.500 0.511 0.000 2.628 149 R HA 0.578 4.918 4.340 -0.000 0.000 0.288 149 R C -1.332 175.220 176.300 0.419 0.000 0.980 149 R CA -0.844 55.518 56.100 0.436 0.000 0.891 149 R CB 1.700 32.159 30.300 0.265 0.000 1.188 149 R HN 0.757 nan 8.270 nan 0.000 0.450 150 M N 5.883 125.699 119.600 0.361 0.000 2.243 150 M HA 0.305 4.785 4.480 -0.000 0.000 0.324 150 M C -1.225 175.168 176.300 0.156 0.000 1.031 150 M CA -0.874 54.508 55.300 0.138 0.000 0.949 150 M CB 1.634 34.090 32.600 -0.241 0.000 1.615 150 M HN 0.459 nan 8.290 nan 0.000 0.430 151 V N 3.782 123.765 119.914 0.115 0.000 2.532 151 V HA 0.706 4.826 4.120 -0.000 0.000 0.295 151 V C -0.900 175.237 176.094 0.071 0.000 1.041 151 V CA -0.711 61.658 62.300 0.115 0.000 0.926 151 V CB 1.577 33.463 31.823 0.104 0.000 0.992 151 V HN 0.942 nan 8.190 nan 0.000 0.457 152 L N 3.058 124.339 121.223 0.097 0.000 2.401 152 L HA 0.798 5.138 4.340 -0.000 0.000 0.266 152 L C 0.703 177.622 176.870 0.083 0.000 0.991 152 L CA -0.541 54.322 54.840 0.037 0.000 0.818 152 L CB 2.285 44.336 42.059 -0.013 0.000 1.321 152 L HN 0.981 nan 8.230 nan 0.000 0.413 153 G N 1.023 109.858 108.800 0.059 0.000 2.503 153 G HA2 0.537 4.497 3.960 -0.000 0.000 0.257 153 G HA3 0.537 4.497 3.960 -0.000 0.000 0.257 153 G C -0.446 174.534 174.900 0.133 0.000 1.214 153 G CA 0.190 45.348 45.100 0.097 0.000 0.839 153 G HN 0.666 nan 8.290 nan 0.000 0.559 154 S N -0.412 115.379 115.700 0.151 0.000 2.636 154 S HA 0.825 5.295 4.470 -0.000 0.000 0.268 154 S C -0.491 174.185 174.600 0.128 0.000 1.159 154 S CA -0.293 58.012 58.200 0.176 0.000 0.815 154 S CB 1.530 64.862 63.200 0.222 0.000 1.130 154 S HN 1.669 nan 8.310 nan 0.000 0.471 155 G N -0.041 108.826 108.800 0.112 0.000 2.620 155 G HA2 0.639 4.599 3.960 -0.000 0.000 0.301 155 G HA3 0.639 4.599 3.960 -0.000 0.000 0.301 155 G C -1.850 173.071 174.900 0.034 0.000 1.347 155 G CA -0.797 44.349 45.100 0.075 0.000 0.971 155 G HN 0.743 nan 8.290 nan 0.000 0.488 156 K N 1.514 121.924 120.400 0.017 0.000 2.307 156 K HA 0.382 4.702 4.320 -0.000 0.000 0.263 156 K C -0.514 176.085 176.600 -0.001 0.000 0.973 156 K CA -0.499 55.779 56.287 -0.015 0.000 0.846 156 K CB 0.803 33.296 32.500 -0.012 0.000 1.100 156 K HN 0.468 nan 8.250 nan 0.000 0.438 157 D N 3.803 124.200 120.400 -0.006 0.000 2.837 157 D HA -0.185 4.455 4.640 -0.000 0.000 0.230 157 D C -0.599 175.724 176.300 0.038 0.000 1.152 157 D CA 1.455 55.466 54.000 0.018 0.000 0.736 157 D CB -0.898 39.905 40.800 0.004 0.000 1.084 157 D HN 0.952 nan 8.370 nan 0.000 0.429 158 E N -2.218 118.018 120.200 0.059 0.000 2.604 158 E HA -0.363 3.987 4.350 -0.000 0.000 0.255 158 E C 1.244 177.863 176.600 0.032 0.000 1.164 158 E CA 1.579 58.011 56.400 0.052 0.000 0.737 158 E CB -0.444 29.284 29.700 0.048 0.000 1.317 158 E HN 0.449 nan 8.360 nan 0.000 0.417 159 K N 0.278 120.693 120.400 0.025 0.000 2.412 159 K HA 0.383 4.703 4.320 -0.000 0.000 0.201 159 K C 0.134 176.742 176.600 0.012 0.000 1.275 159 K CA 0.501 56.797 56.287 0.015 0.000 0.910 159 K CB 0.989 33.494 32.500 0.007 0.000 1.346 159 K HN 0.190 nan 8.250 nan 0.000 0.490 160 I N 0.963 121.540 120.570 0.011 0.000 2.607 160 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 160 I C -0.788 175.337 176.117 0.014 0.000 1.129 160 I CA -1.186 60.115 61.300 0.003 0.000 1.042 160 I CB 1.936 39.924 38.000 -0.020 0.000 1.242 160 I HN 0.256 nan 8.210 nan 0.000 0.421 161 G N 6.796 115.611 108.800 0.024 0.000 2.432 161 G HA2 0.521 4.481 3.960 -0.000 0.000 0.257 161 G HA3 0.521 4.481 3.960 -0.000 0.000 0.257 161 G C -0.708 174.202 174.900 0.018 0.000 1.238 161 G CA -0.435 44.692 45.100 0.045 0.000 0.838 161 G HN 0.659 nan 8.290 nan 0.000 0.547 162 R N 0.699 121.230 120.500 0.052 0.000 2.771 162 R HA 0.455 4.795 4.340 -0.000 0.000 0.274 162 R C -1.392 174.975 176.300 0.112 0.000 0.987 162 R CA -0.899 55.237 56.100 0.061 0.000 0.908 162 R CB 2.598 32.935 30.300 0.061 0.000 1.213 162 R HN 0.338 nan 8.270 nan 0.000 0.468 163 V N 4.009 124.007 119.914 0.140 0.000 2.370 163 V HA 0.359 4.479 4.120 -0.000 0.000 0.279 163 V C 0.119 176.306 176.094 0.155 0.000 1.029 163 V CA -0.652 61.732 62.300 0.140 0.000 0.870 163 V CB 1.203 33.097 31.823 0.118 0.000 0.984 163 V HN 0.466 nan 8.190 nan 0.000 0.451 164 L N 5.408 126.747 121.223 0.194 0.000 2.325 164 L HA 0.612 4.952 4.340 -0.000 0.000 0.279 164 L C -0.512 176.481 176.870 0.206 0.000 1.054 164 L CA -0.629 54.359 54.840 0.246 0.000 0.804 164 L CB 1.509 43.819 42.059 0.419 0.000 1.200 164 L HN 0.447 nan 8.230 nan 0.000 0.436 165 L N 2.806 124.074 121.223 0.076 0.000 2.341 165 L HA 0.549 4.888 4.340 -0.000 0.000 0.278 165 L C -1.317 175.548 176.870 -0.009 0.000 1.005 165 L CA 0.044 54.928 54.840 0.072 0.000 0.818 165 L CB 1.255 43.321 42.059 0.012 0.000 1.259 165 L HN 0.297 nan 8.230 nan 0.000 0.418 166 Y N 1.680 122.091 120.300 0.185 0.000 2.536 166 Y HA 0.745 5.295 4.550 0.000 0.000 0.347 166 Y C 0.274 176.430 175.900 0.428 0.000 1.000 166 Y CA -0.619 57.663 58.100 0.303 0.000 1.051 166 Y CB 2.524 41.170 38.460 0.310 0.000 1.259 166 Y HN 0.670 nan 8.280 nan 0.000 0.468 167 T N -1.563 113.359 114.554 0.614 0.000 2.916 167 T HA 0.806 5.156 4.350 -0.000 0.000 0.292 167 T C -0.757 174.098 174.700 0.259 0.000 1.064 167 T CA -0.928 61.449 62.100 0.461 0.000 1.011 167 T CB 1.883 70.886 68.868 0.225 0.000 1.152 167 T HN 0.612 nan 8.240 nan 0.000 0.510 168 S N -0.601 115.062 115.700 -0.063 0.000 2.543 168 S HA 0.390 4.860 4.470 -0.000 0.000 0.274 168 S C -0.840 173.660 174.600 -0.166 0.000 1.149 168 S CA -0.666 57.275 58.200 -0.431 0.000 0.866 168 S CB 1.605 63.817 63.200 -1.647 0.000 1.111 168 S HN 0.701 nan 8.310 nan 0.000 0.457 169 D N 1.793 122.103 120.400 -0.151 0.000 2.354 169 D HA 0.106 4.746 4.640 -0.000 0.000 0.209 169 D C 0.678 176.966 176.300 -0.021 0.000 1.015 169 D CA 0.706 54.669 54.000 -0.061 0.000 0.867 169 D CB 0.234 40.987 40.800 -0.080 0.000 0.933 169 D HN 0.763 nan 8.370 nan 0.000 0.520 170 D N -1.027 119.259 120.400 -0.189 0.000 2.516 170 D HA 0.008 4.648 4.640 -0.000 0.000 0.241 170 D C 1.198 177.001 176.300 -0.828 0.000 1.246 170 D CA -0.315 53.489 54.000 -0.328 0.000 0.808 170 D CB 0.476 41.151 40.800 -0.207 0.000 1.147 170 D HN -0.171 nan 8.370 nan 0.000 0.527 171 L N -1.183 119.460 121.223 -0.967 0.000 4.800 171 L HA -0.234 4.106 4.340 -0.000 0.000 0.400 171 L C 0.330 176.798 176.870 -0.671 0.000 0.857 171 L CA 1.001 55.214 54.840 -1.045 0.000 1.908 171 L CB -1.723 39.550 42.059 -1.308 0.000 1.598 171 L HN 0.203 nan 8.230 nan 0.000 0.593 172 F N -1.318 118.366 119.950 -0.443 0.000 2.592 172 F HA 0.303 4.829 4.527 -0.001 0.000 0.280 172 F C 1.468 177.103 175.800 -0.274 0.000 1.083 172 F CA -0.037 57.741 58.000 -0.370 0.000 1.365 172 F CB -0.003 38.655 39.000 -0.571 0.000 1.100 172 F HN 0.141 nan 8.300 nan 0.000 0.633 173 H N -1.354 117.608 119.070 -0.180 0.000 2.511 173 H HA 0.241 4.797 4.556 -0.000 0.000 0.328 173 H C -1.299 173.864 175.328 -0.276 0.000 1.044 173 H CA -0.850 55.163 56.048 -0.057 0.000 1.212 173 H CB 0.821 30.590 29.762 0.012 0.000 1.428 173 H HN 0.043 nan 8.280 nan 0.000 0.483 174 W N 2.180 123.601 121.300 0.202 0.000 2.689 174 W HA 0.319 4.979 4.660 -0.001 0.000 0.340 174 W C -0.057 176.639 176.519 0.294 0.000 1.060 174 W CA -0.790 56.681 57.345 0.211 0.000 1.218 174 W CB 1.692 31.221 29.460 0.115 0.000 1.410 174 W HN 0.348 nan 8.180 nan 0.000 0.528 175 K N 2.340 123.076 120.400 0.559 0.000 2.323 175 K HA 0.284 4.604 4.320 -0.000 0.000 0.259 175 K C -1.443 175.434 176.600 0.461 0.000 0.947 175 K CA -1.036 55.505 56.287 0.424 0.000 0.819 175 K CB 0.456 33.097 32.500 0.236 0.000 1.109 175 K HN 0.362 nan 8.250 nan 0.000 0.429 176 Y N 3.573 123.987 120.300 0.189 0.000 2.465 176 Y HA 0.137 4.687 4.550 -0.000 0.000 0.331 176 Y C 0.472 176.278 175.900 -0.156 0.000 1.102 176 Y CA 0.382 58.311 58.100 -0.286 0.000 1.358 176 Y CB 0.984 39.289 38.460 -0.257 0.000 1.213 176 Y HN 0.754 nan 8.280 nan 0.000 0.525 177 E N 3.928 123.677 120.200 -0.750 0.000 2.473 177 E HA 0.297 4.647 4.350 -0.000 0.000 0.204 177 E C 0.748 176.930 176.600 -0.696 0.000 0.994 177 E CA 0.621 56.711 56.400 -0.518 0.000 0.945 177 E CB 0.574 30.137 29.700 -0.228 0.000 0.990 177 E HN 0.916 nan 8.360 nan 0.000 0.493 178 G N 1.204 109.218 108.800 -1.310 0.000 2.408 178 G HA2 0.106 4.066 3.960 -0.000 0.000 0.682 178 G HA3 0.106 4.066 3.960 -0.000 0.000 0.682 178 G C -1.063 173.649 174.900 -0.315 0.000 1.303 178 G CA -0.556 44.099 45.100 -0.741 0.000 0.966 178 G HN 0.261 nan 8.290 nan 0.000 0.560 179 A N -0.358 122.426 122.820 -0.060 0.000 2.320 179 A HA 0.667 4.987 4.320 -0.000 0.000 0.287 179 A C 1.486 179.082 177.584 0.020 0.000 1.181 179 A CA 0.134 52.194 52.037 0.039 0.000 0.831 179 A CB 0.029 19.072 19.000 0.072 0.000 1.102 179 A HN 1.935 nan 8.150 nan 0.000 0.513 180 I N -0.322 120.285 120.570 0.062 0.000 3.728 180 I HA 0.563 4.733 4.170 -0.000 0.000 0.307 180 I C -0.097 176.128 176.117 0.181 0.000 1.276 180 I CA 0.149 61.501 61.300 0.088 0.000 1.285 180 I CB 0.064 38.114 38.000 0.084 0.000 1.038 180 I HN 0.432 nan 8.210 nan 0.000 0.445 181 F N 2.068 122.000 119.950 -0.030 0.000 2.708 181 F HA 0.465 4.992 4.527 0.000 0.000 0.309 181 F C -1.776 173.979 175.800 -0.075 0.000 1.120 181 F CA -0.693 57.273 58.000 -0.057 0.000 0.978 181 F CB 1.360 40.303 39.000 -0.094 0.000 1.283 181 F HN 0.266 nan 8.300 nan 0.000 0.439 182 E N 2.749 122.435 120.200 -0.856 0.000 2.408 182 E HA 0.469 4.819 4.350 -0.000 0.000 0.275 182 E C -2.266 173.806 176.600 -0.880 0.000 0.935 182 E CA -1.066 54.965 56.400 -0.616 0.000 0.775 182 E CB 2.812 32.339 29.700 -0.288 0.000 1.277 182 E HN 0.386 nan 8.360 nan 0.000 0.455 183 D N 0.993 121.158 120.400 -0.391 0.000 2.542 183 D HA 0.099 4.739 4.640 -0.000 0.000 0.252 183 D C 0.001 176.262 176.300 -0.066 0.000 1.222 183 D CA -0.357 53.528 54.000 -0.191 0.000 0.895 183 D CB 1.613 42.447 40.800 0.057 0.000 1.207 183 D HN 0.523 nan 8.370 nan 0.000 0.558 184 E N 1.419 121.582 120.200 -0.063 0.000 2.418 184 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 184 E C 1.065 177.671 176.600 0.010 0.000 1.026 184 E CA 0.585 56.968 56.400 -0.028 0.000 0.862 184 E CB 0.377 30.057 29.700 -0.033 0.000 0.799 184 E HN 0.401 nan 8.360 nan 0.000 0.518 185 T N 0.758 115.333 114.554 0.035 0.000 3.072 185 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 185 T C 0.539 175.281 174.700 0.069 0.000 1.127 185 T CA 0.800 62.934 62.100 0.057 0.000 1.107 185 T CB 0.187 69.105 68.868 0.082 0.000 0.910 185 T HN 0.178 nan 8.240 nan 0.000 0.513 186 T N -0.408 114.190 114.554 0.074 0.000 2.916 186 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 186 T C 0.537 175.271 174.700 0.057 0.000 1.064 186 T CA -0.931 61.217 62.100 0.080 0.000 1.011 186 T CB 2.236 71.179 68.868 0.125 0.000 1.152 186 T HN -0.153 nan 8.240 nan 0.000 0.510 187 K N 0.237 120.670 120.400 0.056 0.000 2.314 187 K HA 0.133 4.453 4.320 -0.000 0.000 0.198 187 K C 0.380 177.018 176.600 0.063 0.000 1.045 187 K CA 0.591 56.907 56.287 0.049 0.000 0.988 187 K CB 0.260 32.784 32.500 0.040 0.000 0.783 187 K HN 0.746 nan 8.250 nan 0.000 0.484 188 E N 0.122 120.372 120.200 0.082 0.000 2.375 188 E HA 0.351 4.701 4.350 -0.000 0.000 0.280 188 E C -1.163 175.518 176.600 0.135 0.000 0.972 188 E CA -0.675 55.785 56.400 0.100 0.000 0.782 188 E CB 1.511 31.268 29.700 0.095 0.000 1.229 188 E HN -0.116 nan 8.360 nan 0.000 0.439 189 I N 1.675 122.328 120.570 0.139 0.000 2.377 189 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 189 I C 0.030 176.242 176.117 0.159 0.000 0.987 189 I CA -0.606 60.802 61.300 0.180 0.000 1.185 189 I CB 1.385 39.457 38.000 0.121 0.000 1.341 189 I HN 0.445 nan 8.210 nan 0.000 0.455 190 E N 3.528 123.832 120.200 0.173 0.000 2.263 190 E HA 0.307 4.657 4.350 -0.000 0.000 0.264 190 E C -0.439 176.205 176.600 0.074 0.000 0.923 190 E CA -0.725 55.741 56.400 0.110 0.000 0.802 190 E CB 2.019 31.781 29.700 0.104 0.000 1.228 190 E HN 0.736 nan 8.360 nan 0.000 0.417 191 C N 1.562 120.882 119.300 0.034 0.000 3.744 191 C HA -0.104 4.356 4.460 -0.000 0.000 0.290 191 C C -1.861 173.162 174.990 0.055 0.000 1.385 191 C CA -0.634 58.389 59.018 0.008 0.000 2.099 191 C CB -2.758 24.931 27.740 -0.084 0.000 1.359 191 C HN 0.489 nan 8.230 nan 0.000 0.629 192 P HA 0.464 nan 4.420 nan 0.000 0.274 192 P C -0.375 176.979 177.300 0.090 0.000 1.231 192 P CA 0.737 63.905 63.100 0.114 0.000 0.790 192 P CB 0.932 32.686 31.700 0.090 0.000 0.951 193 D N 1.431 121.892 120.400 0.100 0.000 2.891 193 D HA 0.340 4.980 4.640 -0.000 0.000 0.224 193 D C -1.790 174.570 176.300 0.100 0.000 1.321 193 D CA -0.455 53.605 54.000 0.101 0.000 0.929 193 D CB 1.061 41.919 40.800 0.097 0.000 1.551 193 D HN 0.086 nan 8.370 nan 0.000 0.574 194 L N 4.410 125.696 121.223 0.105 0.000 2.305 194 L HA 0.736 5.076 4.340 -0.000 0.000 0.284 194 L C -1.542 175.390 176.870 0.104 0.000 1.013 194 L CA -0.456 54.440 54.840 0.094 0.000 0.819 194 L CB 1.423 43.536 42.059 0.090 0.000 1.227 194 L HN 0.256 nan 8.230 nan 0.000 0.417 195 V N 5.377 125.343 119.914 0.087 0.000 3.040 195 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 195 V C -0.821 175.310 176.094 0.061 0.000 1.115 195 V CA -0.854 61.494 62.300 0.081 0.000 0.998 195 V CB 2.640 34.513 31.823 0.084 0.000 1.042 195 V HN 0.814 nan 8.190 nan 0.000 0.433 196 R N 3.265 123.796 120.500 0.051 0.000 2.480 196 R HA 0.739 5.079 4.340 -0.000 0.000 0.306 196 R C -1.583 174.735 176.300 0.030 0.000 0.958 196 R CA -0.392 55.731 56.100 0.038 0.000 0.861 196 R CB 1.303 31.623 30.300 0.033 0.000 1.171 196 R HN 0.677 nan 8.270 nan 0.000 0.445 197 I N 3.900 124.485 120.570 0.026 0.000 2.468 197 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 197 I C 0.335 176.464 176.117 0.020 0.000 1.038 197 I CA -0.797 60.516 61.300 0.023 0.000 1.083 197 I CB 2.155 40.167 38.000 0.019 0.000 1.223 197 I HN 0.932 nan 8.210 nan 0.000 0.443 198 G N 4.626 113.438 108.800 0.020 0.000 2.370 198 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.293 198 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.293 198 G C 0.415 175.326 174.900 0.018 0.000 0.992 198 G CA 0.767 45.878 45.100 0.018 0.000 1.247 198 G HN 0.931 nan 8.290 nan 0.000 0.505 199 E N -2.195 118.016 120.200 0.018 0.000 3.916 199 E HA -0.208 4.141 4.350 -0.000 0.000 0.331 199 E C 0.787 177.402 176.600 0.024 0.000 0.729 199 E CA 1.914 58.325 56.400 0.019 0.000 1.222 199 E CB -0.714 28.996 29.700 0.017 0.000 1.633 199 E HN 0.792 nan 8.360 nan 0.000 0.437 200 K N 1.259 121.675 120.400 0.026 0.000 2.221 200 K HA 0.344 4.664 4.320 -0.000 0.000 0.258 200 K C -0.631 175.992 176.600 0.039 0.000 0.944 200 K CA -0.737 55.571 56.287 0.034 0.000 0.823 200 K CB 1.414 33.933 32.500 0.032 0.000 1.113 200 K HN -0.076 nan 8.250 nan 0.000 0.431 201 D N 2.829 123.258 120.400 0.048 0.000 2.277 201 D HA 0.327 4.966 4.640 -0.000 0.000 0.249 201 D C -0.148 176.190 176.300 0.064 0.000 1.134 201 D CA -0.146 53.886 54.000 0.053 0.000 0.863 201 D CB 1.112 41.945 40.800 0.054 0.000 1.143 201 D HN 0.312 nan 8.370 nan 0.000 0.458 202 I N 2.471 123.080 120.570 0.063 0.000 2.447 202 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 202 I C -0.389 175.776 176.117 0.079 0.000 1.023 202 I CA -0.547 60.802 61.300 0.082 0.000 1.083 202 I CB 2.312 40.343 38.000 0.053 0.000 1.245 202 I HN 0.111 nan 8.210 nan 0.000 0.434 203 L N 7.537 128.803 121.223 0.072 0.000 2.262 203 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 203 L C -0.643 176.319 176.870 0.153 0.000 1.035 203 L CA -0.492 54.375 54.840 0.045 0.000 0.820 203 L CB 0.928 42.900 42.059 -0.145 0.000 1.204 203 L HN 0.571 nan 8.230 nan 0.000 0.424 204 I N 5.968 126.632 120.570 0.157 0.000 2.385 204 I HA 0.379 4.549 4.170 -0.000 0.000 0.294 204 I C -0.671 175.570 176.117 0.206 0.000 0.988 204 I CA -0.329 61.062 61.300 0.151 0.000 1.265 204 I CB 1.319 39.388 38.000 0.114 0.000 1.388 204 I HN 0.507 nan 8.210 nan 0.000 0.480 205 Y N 1.859 122.169 120.300 0.016 0.000 2.689 205 Y HA 0.682 5.232 4.550 -0.000 0.000 0.333 205 Y C -1.155 174.755 175.900 0.016 0.000 1.208 205 Y CA -1.122 56.979 58.100 0.002 0.000 1.055 205 Y CB 1.003 39.465 38.460 0.004 0.000 1.304 205 Y HN 0.322 nan 8.280 nan 0.000 0.455 206 S N 1.599 117.351 115.700 0.086 0.000 2.503 206 S HA 0.720 5.189 4.470 -0.000 0.000 0.301 206 S C -1.000 173.740 174.600 0.233 0.000 1.087 206 S CA -0.718 57.465 58.200 -0.027 0.000 1.042 206 S CB 1.021 63.939 63.200 -0.470 0.000 1.043 206 S HN 0.540 nan 8.310 nan 0.000 0.489 207 I N 2.378 123.144 120.570 0.327 0.000 2.436 207 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 207 I C 1.431 177.790 176.117 0.405 0.000 1.010 207 I CA -0.473 61.036 61.300 0.349 0.000 1.098 207 I CB 2.265 40.427 38.000 0.269 0.000 1.266 207 I HN 0.777 nan 8.210 nan 0.000 0.434 208 T N 0.190 114.924 114.554 0.300 0.000 2.737 208 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 208 T C 1.850 176.569 174.700 0.031 0.000 1.038 208 T CA 1.476 63.659 62.100 0.137 0.000 1.144 208 T CB -0.402 68.500 68.868 0.057 0.000 0.866 208 T HN 0.662 nan 8.240 nan 0.000 0.434 209 S N 1.105 116.837 115.700 0.053 0.000 2.419 209 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 209 S C 2.080 176.702 174.600 0.036 0.000 1.016 209 S CA 1.518 59.735 58.200 0.029 0.000 0.974 209 S CB -0.983 62.238 63.200 0.035 0.000 0.786 209 S HN 0.627 nan 8.310 nan 0.000 0.492 210 T N 0.577 115.170 114.554 0.064 0.000 3.023 210 T HA 0.206 4.556 4.350 -0.000 0.000 0.253 210 T C 0.451 175.190 174.700 0.065 0.000 1.038 210 T CA -0.168 61.970 62.100 0.064 0.000 0.962 210 T CB -0.914 68.002 68.868 0.080 0.000 1.018 210 T HN 0.467 nan 8.240 nan 0.000 0.521 211 N N 1.708 120.439 118.700 0.053 0.000 2.705 211 N HA -0.126 4.614 4.740 -0.000 0.000 0.255 211 N C -1.232 174.417 175.510 0.232 0.000 1.008 211 N CA 0.610 53.662 53.050 0.004 0.000 0.742 211 N CB -0.990 37.438 38.487 -0.100 0.000 0.906 211 N HN 0.389 nan 8.380 nan 0.000 0.541 212 S N -0.271 115.622 115.700 0.322 0.000 2.536 212 S HA 0.576 5.046 4.470 -0.000 0.000 0.298 212 S C 0.098 174.830 174.600 0.220 0.000 1.083 212 S CA -0.694 57.649 58.200 0.237 0.000 0.995 212 S CB 3.060 66.336 63.200 0.125 0.000 1.058 212 S HN 0.092 nan 8.310 nan 0.000 0.488 213 V N 3.512 123.522 119.914 0.160 0.000 2.347 213 V HA 0.444 4.564 4.120 -0.000 0.000 0.280 213 V C -0.722 175.343 176.094 -0.049 0.000 1.021 213 V CA -0.553 61.778 62.300 0.051 0.000 0.847 213 V CB 0.745 32.693 31.823 0.208 0.000 0.990 213 V HN 0.599 nan 8.190 nan 0.000 0.444 214 L N 5.532 126.566 121.223 -0.315 0.000 2.332 214 L HA 0.744 5.084 4.340 -0.000 0.000 0.269 214 L C -0.384 176.310 176.870 -0.293 0.000 1.016 214 L CA -0.245 54.341 54.840 -0.423 0.000 0.809 214 L CB 1.590 43.196 42.059 -0.757 0.000 1.280 214 L HN 0.671 nan 8.230 nan 0.000 0.447 215 F N -1.810 118.023 119.950 -0.195 0.000 2.588 215 F HA 0.867 5.394 4.527 0.000 0.000 0.314 215 F C -0.588 175.232 175.800 0.034 0.000 1.069 215 F CA -0.827 57.133 58.000 -0.068 0.000 0.931 215 F CB 1.812 40.791 39.000 -0.035 0.000 1.260 215 F HN 0.250 nan 8.300 nan 0.000 0.465 216 S N 4.124 119.927 115.700 0.172 0.000 2.561 216 S HA 0.597 5.067 4.470 -0.000 0.000 0.303 216 S C -0.997 173.732 174.600 0.215 0.000 1.110 216 S CA -0.681 57.592 58.200 0.122 0.000 1.034 216 S CB 1.498 64.736 63.200 0.063 0.000 1.010 216 S HN 0.871 nan 8.310 nan 0.000 0.482 217 M N 3.576 123.329 119.600 0.255 0.000 2.383 217 M HA 0.728 5.208 4.480 -0.000 0.000 0.325 217 M C 0.083 176.467 176.300 0.140 0.000 1.092 217 M CA 0.061 55.487 55.300 0.211 0.000 0.961 217 M CB 1.175 33.931 32.600 0.261 0.000 1.672 217 M HN 0.880 nan 8.290 nan 0.000 0.438 218 G N 3.162 112.025 108.800 0.104 0.000 2.623 218 G HA2 0.260 4.220 3.960 -0.000 0.000 0.085 218 G HA3 0.260 4.220 3.960 -0.000 0.000 0.085 218 G C -1.783 173.158 174.900 0.068 0.000 1.116 218 G CA -0.468 44.682 45.100 0.085 0.000 1.200 218 G HN 0.521 nan 8.290 nan 0.000 0.556 219 E N 0.453 120.692 120.200 0.065 0.000 2.275 219 E HA 0.373 4.723 4.350 -0.000 0.000 0.270 219 E C -1.141 175.492 176.600 0.055 0.000 0.882 219 E CA -0.587 55.845 56.400 0.053 0.000 0.758 219 E CB 2.509 32.236 29.700 0.044 0.000 1.195 219 E HN 0.421 nan 8.360 nan 0.000 0.419 220 L N 3.384 124.638 121.223 0.051 0.000 2.325 220 L HA 0.261 4.601 4.340 -0.000 0.000 0.284 220 L C -0.609 176.284 176.870 0.038 0.000 1.089 220 L CA 0.324 55.193 54.840 0.049 0.000 0.836 220 L CB -0.029 42.059 42.059 0.049 0.000 1.184 220 L HN 0.347 nan 8.230 nan 0.000 0.444 221 K N 5.088 125.509 120.400 0.035 0.000 2.507 221 K HA 0.320 4.640 4.320 -0.000 0.000 0.251 221 K C -0.526 176.085 176.600 0.019 0.000 0.943 221 K CA -0.741 55.561 56.287 0.025 0.000 0.794 221 K CB 1.814 34.329 32.500 0.025 0.000 1.188 221 K HN 0.495 nan 8.250 nan 0.000 0.428 222 E N 0.882 121.089 120.200 0.012 0.000 2.416 222 E HA -0.260 4.090 4.350 -0.000 0.000 0.249 222 E C 0.389 176.988 176.600 -0.001 0.000 1.124 222 E CA 0.521 56.924 56.400 0.004 0.000 0.732 222 E CB -1.757 27.947 29.700 0.005 0.000 1.286 222 E HN 1.189 nan 8.360 nan 0.000 0.394 223 G N 0.147 108.947 108.800 -0.001 0.000 2.168 223 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.257 223 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.257 223 G C 0.086 174.988 174.900 0.003 0.000 0.997 223 G CA 1.112 46.205 45.100 -0.012 0.000 0.708 223 G HN 0.290 nan 8.290 nan 0.000 0.520 224 K N -0.931 119.483 120.400 0.023 0.000 2.464 224 K HA 0.545 4.865 4.320 -0.000 0.000 0.253 224 K C -0.937 175.705 176.600 0.071 0.000 0.933 224 K CA -1.163 55.150 56.287 0.045 0.000 0.801 224 K CB 2.003 34.522 32.500 0.032 0.000 1.271 224 K HN 0.070 nan 8.250 nan 0.000 0.430 225 L N 3.777 125.069 121.223 0.116 0.000 2.342 225 L HA 0.221 4.561 4.340 -0.000 0.000 0.285 225 L C -1.007 175.946 176.870 0.139 0.000 1.095 225 L CA -0.052 54.870 54.840 0.138 0.000 0.843 225 L CB -0.136 42.036 42.059 0.189 0.000 1.201 225 L HN 0.405 nan 8.230 nan 0.000 0.445 226 N N 4.202 122.961 118.700 0.098 0.000 2.401 226 N HA 0.168 4.908 4.740 -0.000 0.000 0.255 226 N C -0.809 174.761 175.510 0.100 0.000 1.110 226 N CA -0.167 52.934 53.050 0.086 0.000 0.949 226 N CB 1.082 39.605 38.487 0.060 0.000 1.110 226 N HN 0.306 nan 8.380 nan 0.000 0.490 227 V N 2.694 122.678 119.914 0.117 0.000 2.368 227 V HA 0.093 4.213 4.120 -0.000 0.000 0.266 227 V C 1.202 177.354 176.094 0.097 0.000 1.045 227 V CA -0.209 62.169 62.300 0.129 0.000 0.899 227 V CB 0.839 32.766 31.823 0.173 0.000 1.006 227 V HN 0.647 nan 8.190 nan 0.000 0.470 228 E N 2.917 123.173 120.200 0.093 0.000 2.190 228 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 228 E C 0.100 176.750 176.600 0.085 0.000 0.978 228 E CA 0.576 57.023 56.400 0.080 0.000 0.839 228 E CB 0.402 30.147 29.700 0.075 0.000 0.787 228 E HN 0.518 nan 8.360 nan 0.000 0.473 229 K N 0.013 120.477 120.400 0.107 0.000 2.523 229 K HA 0.406 4.726 4.320 -0.000 0.000 0.257 229 K C -1.220 175.408 176.600 0.047 0.000 0.932 229 K CA -0.530 55.821 56.287 0.106 0.000 0.812 229 K CB 2.733 35.346 32.500 0.187 0.000 1.326 229 K HN -0.171 nan 8.250 nan 0.000 0.433 230 R N 0.889 121.325 120.500 -0.106 0.000 2.795 230 R HA 0.826 5.166 4.340 -0.000 0.000 0.275 230 R C -0.918 174.995 176.300 -0.644 0.000 0.981 230 R CA -0.684 55.203 56.100 -0.356 0.000 0.917 230 R CB 1.941 32.171 30.300 -0.117 0.000 1.202 230 R HN 0.820 nan 8.270 nan 0.000 0.469 231 G N 1.890 109.984 108.800 -1.175 0.000 2.427 231 G HA2 0.301 4.261 3.960 -0.000 0.000 0.306 231 G HA3 0.301 4.261 3.960 -0.000 0.000 0.306 231 G C -1.944 172.662 174.900 -0.491 0.000 1.280 231 G CA -0.845 43.825 45.100 -0.718 0.000 0.837 231 G HN 0.409 nan 8.290 nan 0.000 0.482 232 L N 0.780 121.957 121.223 -0.076 0.000 2.322 232 L HA 0.467 4.807 4.340 -0.000 0.000 0.279 232 L C 1.362 178.250 176.870 0.031 0.000 1.036 232 L CA -0.806 54.014 54.840 -0.033 0.000 0.807 232 L CB 1.932 43.969 42.059 -0.035 0.000 1.226 232 L HN 0.410 nan 8.230 nan 0.000 0.433 233 L N 0.896 122.149 121.223 0.050 0.000 2.341 233 L HA 0.128 4.468 4.340 -0.000 0.000 0.214 233 L C 0.089 176.763 176.870 -0.327 0.000 1.115 233 L CA 1.104 55.924 54.840 -0.033 0.000 0.820 233 L CB 0.110 42.221 42.059 0.086 0.000 0.944 233 L HN 0.722 nan 8.230 nan 0.000 0.452 234 D N -2.297 117.866 120.400 -0.395 0.000 2.859 234 D HA 0.134 4.774 4.640 -0.000 0.000 0.223 234 D C -0.382 175.624 176.300 -0.491 0.000 1.218 234 D CA -0.426 53.233 54.000 -0.569 0.000 0.850 234 D CB 1.288 41.642 40.800 -0.744 0.000 1.656 234 D HN 0.052 nan 8.370 nan 0.000 0.484 235 H N 0.724 119.445 119.070 -0.581 0.000 2.652 235 H HA 0.300 4.856 4.556 0.000 0.000 0.274 235 H C 1.167 176.155 175.328 -0.567 0.000 1.021 235 H CA -0.369 55.250 56.048 -0.715 0.000 1.187 235 H CB 1.343 30.261 29.762 -1.407 0.000 1.505 235 H HN 0.317 nan 8.280 nan 0.000 0.530 236 G N -0.045 108.516 108.800 -0.399 0.000 2.510 236 G HA2 0.071 4.031 3.960 -0.000 0.000 0.280 236 G HA3 0.071 4.031 3.960 -0.000 0.000 0.280 236 G C 1.206 175.871 174.900 -0.392 0.000 1.386 236 G CA 0.154 44.870 45.100 -0.640 0.000 1.047 236 G HN 0.299 nan 8.290 nan 0.000 0.527 237 T N -3.143 111.127 114.554 -0.474 0.000 3.065 237 T HA 0.188 4.538 4.350 -0.000 0.000 0.252 237 T C 0.155 174.820 174.700 -0.059 0.000 1.099 237 T CA 0.560 62.599 62.100 -0.101 0.000 1.063 237 T CB 0.280 69.199 68.868 0.086 0.000 0.948 237 T HN 0.305 nan 8.240 nan 0.000 0.506 238 D N 0.516 120.855 120.400 -0.101 0.000 2.443 238 D HA 0.334 4.974 4.640 -0.000 0.000 0.281 238 D C -1.793 174.534 176.300 0.045 0.000 1.210 238 D CA -0.357 53.604 54.000 -0.064 0.000 0.875 238 D CB 0.675 41.419 40.800 -0.092 0.000 1.125 238 D HN 0.275 nan 8.370 nan 0.000 0.503 239 F N 2.676 122.586 119.950 -0.066 0.000 2.915 239 F HA 0.323 4.850 4.527 -0.000 0.000 0.350 239 F C -2.069 173.831 175.800 0.167 0.000 1.248 239 F CA -0.713 57.296 58.000 0.014 0.000 1.084 239 F CB 1.190 40.172 39.000 -0.031 0.000 1.391 239 F HN 0.020 nan 8.300 nan 0.000 0.548 240 Y N 3.955 124.095 120.300 -0.267 0.000 2.588 240 Y HA 0.579 5.129 4.550 0.000 0.000 0.343 240 Y C 0.129 175.985 175.900 -0.074 0.000 1.065 240 Y CA -0.697 57.376 58.100 -0.045 0.000 1.038 240 Y CB 2.297 40.870 38.460 0.189 0.000 1.297 240 Y HN 0.876 nan 8.280 nan 0.000 0.467 241 A N 1.809 124.207 122.820 -0.704 0.000 2.791 241 A HA 0.028 4.348 4.320 -0.000 0.000 0.292 241 A C 0.245 177.660 177.584 -0.282 0.000 1.487 241 A CA 0.804 52.565 52.037 -0.460 0.000 0.760 241 A CB -2.122 16.761 19.000 -0.196 0.000 1.031 241 A HN 1.728 nan 8.150 nan 0.000 0.503 242 A N -0.747 121.894 122.820 -0.299 0.000 2.466 242 A HA 0.546 4.865 4.320 -0.000 0.000 0.238 242 A C 0.403 177.940 177.584 -0.078 0.000 1.074 242 A CA 1.143 53.062 52.037 -0.196 0.000 0.774 242 A CB 0.324 19.298 19.000 -0.042 0.000 1.015 242 A HN 1.435 nan 8.150 nan 0.000 0.498 243 Q N -0.147 119.628 119.800 -0.041 0.000 2.462 243 Q HA 0.531 4.871 4.340 -0.000 0.000 0.285 243 Q C -1.104 174.908 176.000 0.020 0.000 1.035 243 Q CA -0.531 55.261 55.803 -0.018 0.000 0.799 243 Q CB 2.117 30.812 28.738 -0.072 0.000 1.452 243 Q HN 0.708 nan 8.270 nan 0.000 0.404 244 T N 1.648 116.240 114.554 0.062 0.000 2.895 244 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 244 T C -0.990 173.796 174.700 0.143 0.000 1.014 244 T CA -0.280 61.905 62.100 0.141 0.000 1.037 244 T CB 0.308 69.271 68.868 0.159 0.000 1.006 244 T HN 0.342 nan 8.240 nan 0.000 0.468 245 F N 2.690 122.774 119.950 0.224 0.000 2.467 245 F HA 0.338 4.865 4.527 -0.001 0.000 0.362 245 F C 0.408 176.401 175.800 0.322 0.000 1.090 245 F CA -0.592 57.593 58.000 0.307 0.000 1.202 245 F CB 0.256 39.459 39.000 0.339 0.000 1.113 245 F HN 0.479 nan 8.300 nan 0.000 0.541 246 F N 2.536 122.715 119.950 0.382 0.000 2.518 246 F HA 0.418 4.944 4.527 -0.001 0.000 0.359 246 F C 1.075 177.130 175.800 0.424 0.000 1.118 246 F CA 0.808 59.024 58.000 0.359 0.000 1.287 246 F CB 0.716 39.909 39.000 0.322 0.000 1.132 246 F HN 0.692 nan 8.300 nan 0.000 0.587 247 G N 2.540 111.187 108.800 -0.255 0.000 2.157 247 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.239 247 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.239 247 G C 0.003 174.980 174.900 0.128 0.000 0.982 247 G CA 0.157 45.260 45.100 0.005 0.000 0.650 247 G HN 1.050 nan 8.290 nan 0.000 0.527 248 T N -2.309 112.289 114.554 0.073 0.000 2.952 248 T HA 0.643 4.993 4.350 -0.000 0.000 0.286 248 T C 0.875 175.544 174.700 -0.052 0.000 1.024 248 T CA 0.089 62.176 62.100 -0.022 0.000 1.029 248 T CB 1.975 70.847 68.868 0.007 0.000 1.094 248 T HN -0.108 nan 8.240 nan 0.000 0.515 249 D N 0.474 120.819 120.400 -0.091 0.000 2.077 249 D HA -0.013 4.627 4.640 -0.000 0.000 0.196 249 D C 0.951 177.226 176.300 -0.042 0.000 0.986 249 D CA 1.071 55.031 54.000 -0.067 0.000 0.829 249 D CB -0.117 40.635 40.800 -0.080 0.000 0.983 249 D HN 0.474 nan 8.370 nan 0.000 0.453 250 R N 0.614 121.084 120.500 -0.051 0.000 2.738 250 R HA 0.266 4.606 4.340 -0.000 0.000 0.268 250 R C -0.269 176.045 176.300 0.023 0.000 1.062 250 R CA -0.330 55.755 56.100 -0.026 0.000 1.158 250 R CB 0.884 31.149 30.300 -0.059 0.000 1.046 250 R HN -0.112 nan 8.270 nan 0.000 0.493 251 V N 3.425 123.368 119.914 0.049 0.000 2.408 251 V HA 0.153 4.272 4.120 -0.000 0.000 0.267 251 V C -0.092 176.071 176.094 0.116 0.000 1.047 251 V CA -0.209 62.148 62.300 0.095 0.000 0.937 251 V CB 1.246 33.120 31.823 0.086 0.000 0.999 251 V HN 0.391 nan 8.190 nan 0.000 0.472 252 V N 6.373 126.401 119.914 0.190 0.000 2.448 252 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 252 V C -0.177 176.138 176.094 0.367 0.000 1.025 252 V CA -0.600 61.835 62.300 0.224 0.000 0.859 252 V CB 2.123 34.024 31.823 0.129 0.000 0.988 252 V HN 0.715 nan 8.190 nan 0.000 0.431 253 V N 3.728 123.812 119.914 0.283 0.000 2.581 253 V HA 0.747 4.866 4.120 -0.000 0.000 0.303 253 V C -0.542 175.735 176.094 0.304 0.000 1.041 253 V CA -0.660 61.807 62.300 0.279 0.000 0.907 253 V CB 1.888 33.865 31.823 0.257 0.000 0.994 253 V HN 0.666 nan 8.190 nan 0.000 0.442 254 I N 2.609 123.316 120.570 0.229 0.000 2.647 254 I HA 0.809 4.978 4.170 -0.000 0.000 0.295 254 I C 0.504 176.640 176.117 0.033 0.000 1.078 254 I CA -0.479 60.934 61.300 0.188 0.000 1.048 254 I CB 2.348 40.430 38.000 0.137 0.000 1.239 254 I HN 0.943 nan 8.210 nan 0.000 0.421 255 G N 2.868 111.626 108.800 -0.070 0.000 2.600 255 G HA2 0.413 4.373 3.960 -0.000 0.000 0.303 255 G HA3 0.413 4.373 3.960 -0.000 0.000 0.303 255 G C -2.147 172.641 174.900 -0.186 0.000 1.253 255 G CA -0.502 44.303 45.100 -0.493 0.000 0.974 255 G HN 0.522 nan 8.290 nan 0.000 0.483 256 W N 1.590 122.677 121.300 -0.356 0.000 2.368 256 W HA 0.380 5.040 4.660 -0.000 0.000 0.316 256 W C 0.118 176.543 176.519 -0.156 0.000 1.375 256 W CA -0.989 56.237 57.345 -0.198 0.000 1.261 256 W CB 0.735 30.111 29.460 -0.140 0.000 1.298 256 W HN 0.182 nan 8.180 nan 0.000 0.539 257 L N 7.239 128.314 121.223 -0.247 0.000 2.648 257 L HA 0.223 4.563 4.340 -0.000 0.000 0.238 257 L C -0.215 176.331 176.870 -0.541 0.000 1.316 257 L CA 0.281 54.971 54.840 -0.250 0.000 1.241 257 L CB -0.626 41.372 42.059 -0.102 0.000 1.499 257 L HN 0.614 nan 8.230 nan 0.000 0.411 258 Q N 0.274 119.585 119.800 -0.816 0.000 2.702 258 Q HA 0.280 4.620 4.340 -0.000 0.000 0.289 258 Q C -1.700 173.775 176.000 -0.875 0.000 0.923 258 Q CA -0.468 54.724 55.803 -1.019 0.000 0.787 258 Q CB 2.225 29.837 28.738 -1.876 0.000 1.476 258 Q HN 0.209 nan 8.270 nan 0.000 0.402 259 S N 0.328 115.666 115.700 -0.604 0.000 2.500 259 S HA 0.411 4.881 4.470 -0.000 0.000 0.301 259 S C -0.436 173.970 174.600 -0.322 0.000 1.092 259 S CA -0.456 57.517 58.200 -0.377 0.000 1.030 259 S CB 0.566 63.660 63.200 -0.178 0.000 1.031 259 S HN 0.727 nan 8.310 nan 0.000 0.483 260 W N 3.470 124.723 121.300 -0.079 0.000 2.363 260 W HA -0.022 4.637 4.660 -0.000 0.000 0.296 260 W C 1.897 178.364 176.519 -0.087 0.000 1.212 260 W CA 0.637 57.988 57.345 0.010 0.000 1.260 260 W CB -0.274 29.151 29.460 -0.059 0.000 1.131 260 W HN 0.638 nan 8.180 nan 0.000 0.530 261 L N -0.224 121.051 121.223 0.088 0.000 2.131 261 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 261 L C 2.194 179.017 176.870 -0.080 0.000 1.092 261 L CA 1.348 56.190 54.840 0.003 0.000 0.759 261 L CB -0.756 41.295 42.059 -0.013 0.000 0.903 261 L HN -0.014 nan 8.230 nan 0.000 0.435 262 R N -1.355 119.034 120.500 -0.185 0.000 2.365 262 R HA 0.102 4.442 4.340 -0.000 0.000 0.223 262 R C 2.039 177.920 176.300 -0.698 0.000 0.899 262 R CA 0.208 56.075 56.100 -0.390 0.000 1.059 262 R CB 0.114 30.160 30.300 -0.423 0.000 1.086 262 R HN 0.187 nan 8.270 nan 0.000 0.522 263 T N 0.632 114.929 114.554 -0.427 0.000 2.665 263 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 263 T C 1.837 176.382 174.700 -0.257 0.000 1.035 263 T CA 1.942 63.846 62.100 -0.327 0.000 1.151 263 T CB -0.348 68.551 68.868 0.052 0.000 0.862 263 T HN 0.509 nan 8.240 nan 0.000 0.438 264 G N 0.614 109.322 108.800 -0.153 0.000 2.535 264 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.218 264 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.218 264 G C 1.285 176.097 174.900 -0.146 0.000 1.122 264 G CA 0.330 45.371 45.100 -0.099 0.000 0.769 264 G HN 0.483 nan 8.290 nan 0.000 0.549 265 L N -1.114 119.936 121.223 -0.288 0.000 2.529 265 L HA 0.276 4.616 4.340 -0.000 0.000 0.223 265 L C 0.541 177.382 176.870 -0.050 0.000 1.113 265 L CA -0.209 54.513 54.840 -0.197 0.000 0.861 265 L CB -0.046 41.878 42.059 -0.225 0.000 1.012 265 L HN 0.199 nan 8.230 nan 0.000 0.461 266 Y N 1.035 121.224 120.300 -0.185 0.000 2.352 266 Y HA 0.232 4.782 4.550 -0.000 0.000 0.326 266 Y C -1.378 174.249 175.900 -0.455 0.000 1.166 266 Y CA -2.222 55.640 58.100 -0.397 0.000 1.182 266 Y CB 0.974 39.212 38.460 -0.369 0.000 1.216 266 Y HN -0.126 nan 8.280 nan 0.000 0.474 267 P HA 0.021 nan 4.420 nan 0.000 0.263 267 P C 0.878 177.973 177.300 -0.341 0.000 1.448 267 P CA 0.298 63.186 63.100 -0.353 0.000 0.983 267 P CB 0.000 31.523 31.700 -0.296 0.000 1.481 268 T N -1.935 112.306 114.554 -0.523 0.000 3.055 268 T HA -0.082 4.267 4.350 -0.000 0.000 0.265 268 T C 1.671 176.012 174.700 -0.598 0.000 1.111 268 T CA 0.577 62.256 62.100 -0.702 0.000 1.118 268 T CB -0.532 67.478 68.868 -1.431 0.000 0.909 268 T HN 0.264 nan 8.240 nan 0.000 0.501 269 K N 1.205 121.403 120.400 -0.337 0.000 2.209 269 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 269 K C 2.392 178.932 176.600 -0.099 0.000 1.048 269 K CA 0.600 56.787 56.287 -0.166 0.000 0.940 269 K CB -0.288 32.186 32.500 -0.043 0.000 0.729 269 K HN 0.212 nan 8.250 nan 0.000 0.451 270 R N 1.250 121.695 120.500 -0.092 0.000 2.193 270 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 270 R C 1.401 177.695 176.300 -0.011 0.000 1.110 270 R CA 1.381 57.461 56.100 -0.032 0.000 0.988 270 R CB -0.063 30.229 30.300 -0.014 0.000 0.871 270 R HN 0.533 nan 8.270 nan 0.000 0.458 271 E N -0.774 119.399 120.200 -0.044 0.000 2.502 271 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 271 E C 0.872 177.565 176.600 0.154 0.000 1.062 271 E CA 0.421 56.862 56.400 0.068 0.000 0.867 271 E CB 0.478 30.280 29.700 0.170 0.000 0.888 271 E HN 0.491 nan 8.360 nan 0.000 0.510 272 G N 1.362 110.205 108.800 0.073 0.000 2.176 272 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.232 272 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.232 272 G C -0.236 174.820 174.900 0.259 0.000 0.986 272 G CA 0.122 45.317 45.100 0.159 0.000 0.643 272 G HN 0.278 nan 8.290 nan 0.000 0.522 273 W N -0.149 121.215 121.300 0.107 0.000 3.031 273 W HA 0.793 5.454 4.660 0.001 0.000 0.337 273 W C -1.017 175.570 176.519 0.113 0.000 1.187 273 W CA -1.456 55.965 57.345 0.126 0.000 1.166 273 W CB 0.783 30.322 29.460 0.131 0.000 1.437 273 W HN 0.082 nan 8.180 nan 0.000 0.551 274 N N -0.006 118.841 118.700 0.245 0.000 2.308 274 N HA 0.522 5.262 4.740 -0.000 0.000 0.283 274 N C -0.744 174.808 175.510 0.071 0.000 1.105 274 N CA 0.060 53.120 53.050 0.016 0.000 0.840 274 N CB 2.036 40.622 38.487 0.164 0.000 1.633 274 N HN 1.060 nan 8.380 nan 0.000 0.476 275 G N 0.549 109.380 108.800 0.052 0.000 2.907 275 G HA2 0.008 3.968 3.960 -0.000 0.000 0.686 275 G HA3 0.008 3.968 3.960 -0.000 0.000 0.686 275 G C -1.579 173.467 174.900 0.243 0.000 1.115 275 G CA -0.689 44.489 45.100 0.131 0.000 0.760 275 G HN 0.502 nan 8.290 nan 0.000 0.620 276 V N 3.775 123.760 119.914 0.119 0.000 3.007 276 V HA 0.809 4.929 4.120 -0.000 0.000 0.311 276 V C 0.113 176.277 176.094 0.117 0.000 1.120 276 V CA -1.251 61.104 62.300 0.092 0.000 0.980 276 V CB 2.105 33.908 31.823 -0.035 0.000 1.033 276 V HN 0.875 nan 8.190 nan 0.000 0.429 277 M N 2.191 121.894 119.600 0.172 0.000 2.409 277 M HA 0.476 4.955 4.480 -0.000 0.000 0.329 277 M C 0.467 176.904 176.300 0.230 0.000 1.180 277 M CA -0.212 55.189 55.300 0.169 0.000 1.053 277 M CB 1.675 34.335 32.600 0.100 0.000 1.586 277 M HN 0.916 nan 8.290 nan 0.000 0.461 278 S N 1.508 117.338 115.700 0.217 0.000 2.593 278 S HA 0.437 4.907 4.470 -0.000 0.000 0.269 278 S C 0.034 174.795 174.600 0.268 0.000 1.334 278 S CA -0.765 57.627 58.200 0.320 0.000 1.015 278 S CB 0.433 63.912 63.200 0.465 0.000 0.912 278 S HN 0.461 nan 8.310 nan 0.000 0.541 279 L N 2.221 123.569 121.223 0.208 0.000 2.506 279 L HA 0.311 4.651 4.340 -0.000 0.000 0.281 279 L C -2.043 174.904 176.870 0.128 0.000 1.228 279 L CA -1.405 53.459 54.840 0.039 0.000 0.850 279 L CB -0.890 41.098 42.059 -0.118 0.000 1.110 279 L HN 0.581 nan 8.230 nan 0.000 0.496 280 P HA 0.344 nan 4.420 nan 0.000 0.275 280 P C -1.174 176.145 177.300 0.031 0.000 1.227 280 P CA -0.433 62.733 63.100 0.110 0.000 0.781 280 P CB 0.775 32.512 31.700 0.062 0.000 0.906 281 R N 0.828 121.388 120.500 0.100 0.000 2.670 281 R HA 0.409 4.748 4.340 -0.000 0.000 0.289 281 R C -0.154 176.180 176.300 0.057 0.000 0.965 281 R CA -0.778 55.358 56.100 0.059 0.000 0.899 281 R CB 1.584 31.972 30.300 0.146 0.000 1.173 281 R HN 0.438 nan 8.270 nan 0.000 0.456 282 E N 2.739 122.947 120.200 0.012 0.000 2.259 282 E HA 0.192 4.542 4.350 -0.000 0.000 0.281 282 E C -0.912 175.769 176.600 0.134 0.000 1.027 282 E CA -0.681 55.741 56.400 0.036 0.000 0.838 282 E CB 0.715 30.383 29.700 -0.052 0.000 1.066 282 E HN 0.172 nan 8.360 nan 0.000 0.401 283 L N 5.532 126.837 121.223 0.136 0.000 2.307 283 L HA 0.388 4.728 4.340 -0.000 0.000 0.282 283 L C -0.743 176.261 176.870 0.224 0.000 1.051 283 L CA -0.425 54.497 54.840 0.138 0.000 0.804 283 L CB 0.557 42.644 42.059 0.047 0.000 1.197 283 L HN 0.490 nan 8.230 nan 0.000 0.431 284 Y N 1.300 121.568 120.300 -0.054 0.000 2.638 284 Y HA 0.809 5.359 4.550 0.000 0.000 0.335 284 Y C -1.398 174.471 175.900 -0.051 0.000 1.155 284 Y CA -1.750 56.324 58.100 -0.044 0.000 1.046 284 Y CB 0.946 39.385 38.460 -0.034 0.000 1.303 284 Y HN 0.114 nan 8.280 nan 0.000 0.460 285 V N 1.899 121.767 119.914 -0.076 0.000 2.495 285 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 285 V C -0.845 175.199 176.094 -0.084 0.000 1.031 285 V CA -0.623 61.591 62.300 -0.144 0.000 0.871 285 V CB 1.432 33.220 31.823 -0.058 0.000 0.988 285 V HN 0.830 nan 8.190 nan 0.000 0.432 286 E N 3.498 123.618 120.200 -0.133 0.000 2.304 286 E HA 0.376 4.726 4.350 -0.000 0.000 0.277 286 E C -0.664 175.914 176.600 -0.038 0.000 0.898 286 E CA -0.681 55.692 56.400 -0.044 0.000 0.764 286 E CB 1.144 30.823 29.700 -0.033 0.000 1.216 286 E HN 0.681 nan 8.360 nan 0.000 0.419 287 N N 3.708 122.406 118.700 -0.004 0.000 2.725 287 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 287 N C -0.307 175.205 175.510 0.003 0.000 1.031 287 N CA 1.223 54.276 53.050 0.004 0.000 0.720 287 N CB -1.225 37.268 38.487 0.009 0.000 0.930 287 N HN 0.800 nan 8.380 nan 0.000 0.543 288 N N -1.470 117.230 118.700 0.000 0.000 2.741 288 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 288 N C -0.857 174.658 175.510 0.008 0.000 1.112 288 N CA 1.492 54.548 53.050 0.009 0.000 0.750 288 N CB -0.366 38.136 38.487 0.024 0.000 1.119 288 N HN 0.704 nan 8.380 nan 0.000 0.561 289 E N 0.187 120.371 120.200 -0.027 0.000 2.248 289 E HA 0.428 4.778 4.350 -0.000 0.000 0.267 289 E C -0.418 176.096 176.600 -0.143 0.000 0.877 289 E CA -0.616 55.761 56.400 -0.038 0.000 0.759 289 E CB 1.368 31.054 29.700 -0.024 0.000 1.182 289 E HN 0.178 nan 8.360 nan 0.000 0.418 290 L N 3.972 125.085 121.223 -0.183 0.000 2.361 290 L HA 0.307 4.647 4.340 -0.000 0.000 0.278 290 L C -0.555 176.090 176.870 -0.375 0.000 1.113 290 L CA 0.329 54.949 54.840 -0.368 0.000 0.849 290 L CB 0.218 41.856 42.059 -0.702 0.000 1.155 290 L HN 0.484 nan 8.230 nan 0.000 0.452 291 K N 3.648 123.763 120.400 -0.476 0.000 2.267 291 K HA 0.653 4.973 4.320 -0.000 0.000 0.246 291 K C -1.368 175.103 176.600 -0.214 0.000 0.954 291 K CA -0.834 55.189 56.287 -0.441 0.000 0.824 291 K CB 2.806 34.799 32.500 -0.846 0.000 1.167 291 K HN 0.286 nan 8.250 nan 0.000 0.431 292 V N 2.609 122.530 119.914 0.012 0.000 2.531 292 V HA 0.385 4.505 4.120 -0.000 0.000 0.301 292 V C -0.690 175.565 176.094 0.268 0.000 1.034 292 V CA -0.810 61.572 62.300 0.136 0.000 0.865 292 V CB 1.465 33.327 31.823 0.065 0.000 0.995 292 V HN 0.823 nan 8.190 nan 0.000 0.424 293 K N 4.388 124.924 120.400 0.228 0.000 2.480 293 K HA 0.795 5.115 4.320 -0.000 0.000 0.258 293 K C -3.264 173.231 176.600 -0.175 0.000 0.990 293 K CA -2.238 54.094 56.287 0.074 0.000 0.857 293 K CB 2.608 35.145 32.500 0.062 0.000 1.384 293 K HN 0.302 nan 8.250 nan 0.000 0.446 294 P HA -0.017 nan 4.420 nan 0.000 0.271 294 P C -0.015 177.115 177.300 -0.283 0.000 1.216 294 P CA -0.620 62.160 63.100 -0.534 0.000 0.776 294 P CB 0.685 31.973 31.700 -0.688 0.000 0.881 295 V N -0.000 119.770 119.914 -0.240 0.000 2.872 295 V HA 0.011 4.131 4.120 -0.000 0.000 0.307 295 V C 1.021 176.991 176.094 -0.206 0.000 1.072 295 V CA 0.322 62.498 62.300 -0.207 0.000 1.148 295 V CB -0.101 31.593 31.823 -0.215 0.000 0.954 295 V HN 0.395 nan 8.190 nan 0.000 0.490 296 D N 2.339 122.627 120.400 -0.187 0.000 2.178 296 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 296 D C 1.885 178.085 176.300 -0.167 0.000 0.980 296 D CA 1.810 55.711 54.000 -0.164 0.000 0.842 296 D CB 0.033 40.742 40.800 -0.152 0.000 0.948 296 D HN 0.892 nan 8.370 nan 0.000 0.472 297 E N 0.254 120.337 120.200 -0.194 0.000 2.267 297 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 297 E C 1.813 178.294 176.600 -0.198 0.000 0.998 297 E CA 0.137 56.419 56.400 -0.197 0.000 0.830 297 E CB -0.080 29.470 29.700 -0.250 0.000 0.751 297 E HN 0.125 nan 8.360 nan 0.000 0.491 298 L N 0.146 121.243 121.223 -0.209 0.000 2.265 298 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 298 L C 1.809 178.596 176.870 -0.139 0.000 1.117 298 L CA 1.331 56.048 54.840 -0.206 0.000 0.782 298 L CB -0.927 40.987 42.059 -0.242 0.000 0.914 298 L HN 0.280 nan 8.230 nan 0.000 0.441 299 L N -0.646 120.496 121.223 -0.134 0.000 2.129 299 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 299 L C 2.612 179.382 176.870 -0.166 0.000 1.087 299 L CA 1.226 55.968 54.840 -0.163 0.000 0.757 299 L CB -0.824 41.138 42.059 -0.161 0.000 0.896 299 L HN 0.280 nan 8.230 nan 0.000 0.434 300 A N 0.080 122.820 122.820 -0.133 0.000 2.076 300 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 300 A C 2.222 179.760 177.584 -0.077 0.000 1.160 300 A CA 1.351 53.337 52.037 -0.086 0.000 0.653 300 A CB -0.628 18.354 19.000 -0.030 0.000 0.801 300 A HN 0.433 nan 8.150 nan 0.000 0.455 301 L N -0.423 120.717 121.223 -0.140 0.000 2.291 301 L HA -0.063 4.276 4.340 -0.000 0.000 0.214 301 L C 0.738 177.535 176.870 -0.122 0.000 1.120 301 L CA 0.138 54.883 54.840 -0.159 0.000 0.799 301 L CB -0.320 41.568 42.059 -0.285 0.000 0.925 301 L HN 0.302 nan 8.230 nan 0.000 0.446 302 R N 2.123 122.533 120.500 -0.149 0.000 2.404 302 R HA -0.029 4.311 4.340 -0.000 0.000 0.315 302 R C 0.929 177.200 176.300 -0.048 0.000 1.032 302 R CA 0.126 56.141 56.100 -0.143 0.000 0.992 302 R CB 0.246 30.285 30.300 -0.435 0.000 0.959 302 R HN 0.374 nan 8.270 nan 0.000 0.428 303 K N 1.179 121.599 120.400 0.033 0.000 2.335 303 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 303 K C 0.498 177.147 176.600 0.081 0.000 1.058 303 K CA -0.008 56.306 56.287 0.046 0.000 0.988 303 K CB 0.529 33.056 32.500 0.046 0.000 0.880 303 K HN 0.211 nan 8.250 nan 0.000 0.513 304 R N 1.603 122.191 120.500 0.147 0.000 2.633 304 R HA 0.180 4.520 4.340 -0.000 0.000 0.256 304 R C -2.095 174.315 176.300 0.182 0.000 1.131 304 R CA -0.560 55.624 56.100 0.140 0.000 0.994 304 R CB 1.220 31.567 30.300 0.080 0.000 1.261 304 R HN 0.084 nan 8.270 nan 0.000 0.446 305 K N 3.645 124.115 120.400 0.117 0.000 2.338 305 K HA 0.179 4.499 4.320 -0.000 0.000 0.290 305 K C 0.708 177.243 176.600 -0.107 0.000 1.069 305 K CA 0.129 56.345 56.287 -0.119 0.000 0.941 305 K CB 0.594 32.968 32.500 -0.211 0.000 1.023 305 K HN 0.511 nan 8.250 nan 0.000 0.477 306 V N 2.535 122.385 119.914 -0.107 0.000 3.471 306 V HA 0.321 4.441 4.120 -0.000 0.000 0.258 306 V C 0.029 176.130 176.094 0.011 0.000 1.192 306 V CA 0.047 62.324 62.300 -0.039 0.000 1.116 306 V CB -0.582 31.226 31.823 -0.025 0.000 0.792 306 V HN 0.624 nan 8.190 nan 0.000 0.459 307 F N 1.500 121.301 119.950 -0.249 0.000 2.665 307 F HA 0.685 5.211 4.527 -0.000 0.000 0.308 307 F C -1.320 174.297 175.800 -0.304 0.000 1.112 307 F CA -0.779 57.064 58.000 -0.261 0.000 0.972 307 F CB 1.804 40.645 39.000 -0.265 0.000 1.295 307 F HN 0.384 nan 8.300 nan 0.000 0.440 308 E N 2.283 121.698 120.200 -1.308 0.000 2.392 308 E HA 0.618 4.968 4.350 -0.000 0.000 0.279 308 E C -1.847 173.974 176.600 -1.297 0.000 0.964 308 E CA -1.065 54.701 56.400 -1.056 0.000 0.777 308 E CB 2.518 31.892 29.700 -0.542 0.000 1.249 308 E HN 0.615 nan 8.360 nan 0.000 0.449 309 T N -0.315 113.762 114.554 -0.794 0.000 2.889 309 T HA 0.625 4.975 4.350 -0.000 0.000 0.315 309 T C -1.323 173.239 174.700 -0.229 0.000 1.291 309 T CA 0.052 61.829 62.100 -0.539 0.000 1.028 309 T CB 1.687 70.195 68.868 -0.600 0.000 1.235 309 T HN 0.714 nan 8.240 nan 0.000 0.491 310 A N 3.045 125.786 122.820 -0.132 0.000 2.637 310 A HA 0.578 4.898 4.320 -0.000 0.000 0.293 310 A C 0.271 177.865 177.584 0.017 0.000 1.216 310 A CA -0.216 51.794 52.037 -0.045 0.000 0.956 310 A CB -0.034 18.937 19.000 -0.049 0.000 1.174 310 A HN 0.570 nan 8.150 nan 0.000 0.525 311 K N -0.058 120.378 120.400 0.060 0.000 2.502 311 K HA 0.516 4.836 4.320 -0.000 0.000 0.257 311 K C -0.751 175.991 176.600 0.237 0.000 0.938 311 K CA -0.447 55.917 56.287 0.130 0.000 0.819 311 K CB 1.830 34.413 32.500 0.139 0.000 1.333 311 K HN 0.176 nan 8.250 nan 0.000 0.434 312 S N 0.398 116.204 115.700 0.176 0.000 2.579 312 S HA 0.596 5.066 4.470 -0.000 0.000 0.275 312 S C 0.162 174.846 174.600 0.139 0.000 1.345 312 S CA 0.408 58.704 58.200 0.159 0.000 1.031 312 S CB 1.119 64.358 63.200 0.066 0.000 0.892 312 S HN 0.860 nan 8.310 nan 0.000 0.529 313 G N 0.566 109.356 108.800 -0.015 0.000 2.343 313 G HA2 0.391 4.351 3.960 -0.000 0.000 0.289 313 G HA3 0.391 4.351 3.960 -0.000 0.000 0.289 313 G C -1.526 172.971 174.900 -0.671 0.000 1.295 313 G CA -0.794 44.037 45.100 -0.448 0.000 0.869 313 G HN 0.649 nan 8.290 nan 0.000 0.522 314 T N 0.575 114.577 114.554 -0.922 0.000 2.812 314 T HA 0.718 5.068 4.350 -0.000 0.000 0.282 314 T C -1.385 172.821 174.700 -0.823 0.000 0.990 314 T CA -0.055 61.663 62.100 -0.636 0.000 0.960 314 T CB 0.885 69.554 68.868 -0.331 0.000 0.948 314 T HN 0.422 nan 8.240 nan 0.000 0.438 315 F N 1.900 121.760 119.950 -0.150 0.000 2.565 315 F HA 0.611 5.138 4.527 0.000 0.000 0.313 315 F C -0.449 175.190 175.800 -0.268 0.000 1.091 315 F CA -1.306 56.561 58.000 -0.222 0.000 0.915 315 F CB 1.442 40.172 39.000 -0.450 0.000 1.208 315 F HN 0.306 nan 8.300 nan 0.000 0.453 316 L N 3.935 125.148 121.223 -0.018 0.000 2.276 316 L HA 0.547 4.887 4.340 -0.000 0.000 0.286 316 L C -1.035 175.754 176.870 -0.135 0.000 1.061 316 L CA -0.120 54.679 54.840 -0.068 0.000 0.807 316 L CB 0.484 42.529 42.059 -0.023 0.000 1.177 316 L HN 0.496 nan 8.230 nan 0.000 0.429 317 L N 4.405 125.526 121.223 -0.171 0.000 2.307 317 L HA 0.319 4.659 4.340 -0.000 0.000 0.282 317 L C 0.221 177.035 176.870 -0.092 0.000 1.051 317 L CA -0.470 54.244 54.840 -0.210 0.000 0.804 317 L CB 1.146 43.024 42.059 -0.303 0.000 1.197 317 L HN 0.582 nan 8.230 nan 0.000 0.431 318 D N 3.588 123.952 120.400 -0.059 0.000 2.619 318 D HA 0.230 4.870 4.640 -0.000 0.000 0.224 318 D C -0.882 175.412 176.300 -0.011 0.000 1.133 318 D CA 0.053 54.044 54.000 -0.016 0.000 1.017 318 D CB 0.319 41.122 40.800 0.006 0.000 1.077 318 D HN 0.251 nan 8.370 nan 0.000 0.503 319 V N -0.526 119.388 119.914 -0.001 0.000 2.789 319 V HA 0.487 4.607 4.120 -0.000 0.000 0.311 319 V C 0.554 176.695 176.094 0.080 0.000 1.073 319 V CA -0.906 61.423 62.300 0.048 0.000 0.921 319 V CB 2.377 34.236 31.823 0.060 0.000 1.009 319 V HN -0.032 nan 8.190 nan 0.000 0.426 320 K N 1.540 121.995 120.400 0.093 0.000 2.358 320 K HA 0.326 4.646 4.320 -0.000 0.000 0.200 320 K C 0.005 176.660 176.600 0.092 0.000 1.030 320 K CA 0.184 56.519 56.287 0.080 0.000 1.097 320 K CB 0.492 33.032 32.500 0.066 0.000 0.862 320 K HN 0.957 nan 8.250 nan 0.000 0.534 321 E N 0.087 120.364 120.200 0.128 0.000 2.430 321 E HA 0.211 4.561 4.350 -0.000 0.000 0.279 321 E C -1.173 175.514 176.600 0.145 0.000 1.003 321 E CA -0.845 55.623 56.400 0.113 0.000 0.801 321 E CB 0.379 30.140 29.700 0.101 0.000 1.313 321 E HN -0.216 nan 8.360 nan 0.000 0.459 322 N N 0.830 119.558 118.700 0.048 0.000 2.739 322 N HA 0.129 4.869 4.740 -0.000 0.000 0.266 322 N C -0.924 174.564 175.510 -0.037 0.000 1.168 322 N CA 0.147 53.152 53.050 -0.074 0.000 1.055 322 N CB 0.313 38.672 38.487 -0.214 0.000 1.393 322 N HN 0.405 nan 8.380 nan 0.000 0.514 323 S N 2.180 117.926 115.700 0.077 0.000 2.680 323 S HA 0.279 4.749 4.470 -0.000 0.000 0.140 323 S C -1.489 173.294 174.600 0.305 0.000 1.357 323 S CA -0.728 57.633 58.200 0.269 0.000 1.201 323 S CB -0.484 62.897 63.200 0.302 0.000 1.547 323 S HN 0.432 nan 8.310 nan 0.000 0.411 324 Y N -0.404 120.028 120.300 0.221 0.000 2.670 324 Y HA 0.774 5.324 4.550 -0.000 0.000 0.334 324 Y C -0.987 174.975 175.900 0.103 0.000 1.185 324 Y CA -1.192 56.987 58.100 0.132 0.000 1.053 324 Y CB 0.714 39.236 38.460 0.103 0.000 1.298 324 Y HN 0.281 nan 8.280 nan 0.000 0.459 325 E N 1.864 122.247 120.200 0.306 0.000 2.210 325 E HA 0.582 4.932 4.350 -0.000 0.000 0.266 325 E C -1.659 175.035 176.600 0.157 0.000 0.883 325 E CA -0.827 55.599 56.400 0.044 0.000 0.761 325 E CB 1.494 31.104 29.700 -0.149 0.000 1.156 325 E HN 0.735 nan 8.360 nan 0.000 0.412 326 I N 4.130 124.760 120.570 0.100 0.000 2.336 326 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 326 I C -0.646 175.522 176.117 0.085 0.000 0.991 326 I CA -0.917 60.460 61.300 0.128 0.000 1.227 326 I CB 1.676 39.792 38.000 0.193 0.000 1.366 326 I HN 0.242 nan 8.210 nan 0.000 0.466 327 V N 5.868 125.843 119.914 0.102 0.000 2.378 327 V HA 0.330 4.450 4.120 -0.000 0.000 0.288 327 V C -0.594 175.572 176.094 0.120 0.000 1.016 327 V CA -0.509 61.861 62.300 0.118 0.000 0.840 327 V CB 1.609 33.525 31.823 0.155 0.000 0.994 327 V HN 0.883 nan 8.190 nan 0.000 0.431 328 C N 5.170 124.571 119.300 0.167 0.000 2.442 328 C HA 0.708 5.168 4.460 -0.000 0.000 0.335 328 C C -0.349 174.816 174.990 0.292 0.000 1.134 328 C CA -0.369 58.772 59.018 0.204 0.000 1.344 328 C CB 0.534 28.399 27.740 0.208 0.000 1.956 328 C HN 0.983 nan 8.230 nan 0.000 0.438 329 E N 4.362 124.696 120.200 0.224 0.000 2.204 329 E HA 0.811 5.161 4.350 -0.000 0.000 0.276 329 E C -0.568 176.203 176.600 0.284 0.000 0.974 329 E CA -0.084 56.422 56.400 0.176 0.000 0.815 329 E CB 1.196 30.928 29.700 0.053 0.000 1.119 329 E HN 0.625 nan 8.360 nan 0.000 0.393 330 F N -1.131 118.844 119.950 0.041 0.000 2.719 330 F HA 0.637 5.164 4.527 -0.000 0.000 0.309 330 F C -0.904 174.927 175.800 0.051 0.000 1.138 330 F CA -1.203 56.828 58.000 0.051 0.000 0.943 330 F CB 0.915 39.958 39.000 0.072 0.000 1.304 330 F HN 0.299 nan 8.300 nan 0.000 0.445 331 S N 0.938 116.725 115.700 0.145 0.000 2.593 331 S HA 0.873 5.343 4.470 -0.000 0.000 0.297 331 S C 0.289 175.015 174.600 0.210 0.000 1.112 331 S CA -0.122 58.109 58.200 0.052 0.000 1.043 331 S CB 0.981 64.209 63.200 0.048 0.000 1.054 331 S HN 2.542 nan 8.310 nan 0.000 0.516 332 G N 2.158 111.042 108.800 0.140 0.000 2.556 332 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.283 332 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.283 332 G C -0.469 174.625 174.900 0.323 0.000 1.177 332 G CA 0.230 45.440 45.100 0.183 0.000 0.978 332 G HN 0.937 nan 8.290 nan 0.000 0.554 333 E N -0.314 120.027 120.200 0.235 0.000 2.280 333 E HA 0.711 5.061 4.350 -0.000 0.000 0.264 333 E C -0.101 176.557 176.600 0.096 0.000 1.064 333 E CA -0.300 56.207 56.400 0.178 0.000 0.900 333 E CB 2.087 31.831 29.700 0.073 0.000 1.123 333 E HN 0.601 nan 8.360 nan 0.000 0.418 334 I N 0.289 120.806 120.570 -0.088 0.000 2.918 334 I HA 0.216 4.386 4.170 -0.000 0.000 0.301 334 I C -1.711 174.272 176.117 -0.223 0.000 1.312 334 I CA -0.422 60.703 61.300 -0.293 0.000 1.007 334 I CB 2.232 39.702 38.000 -0.883 0.000 1.281 334 I HN 0.504 nan 8.210 nan 0.000 0.440 335 E N 5.933 126.019 120.200 -0.189 0.000 2.218 335 E HA 0.492 4.842 4.350 -0.000 0.000 0.263 335 E C -2.031 174.481 176.600 -0.148 0.000 0.879 335 E CA -0.728 55.576 56.400 -0.161 0.000 0.762 335 E CB 2.054 31.686 29.700 -0.115 0.000 1.166 335 E HN 0.465 nan 8.360 nan 0.000 0.415 336 L N 4.754 125.888 121.223 -0.149 0.000 2.356 336 L HA 0.549 4.889 4.340 -0.000 0.000 0.277 336 L C -1.367 175.463 176.870 -0.067 0.000 0.996 336 L CA -0.299 54.489 54.840 -0.086 0.000 0.822 336 L CB 1.277 43.296 42.059 -0.066 0.000 1.256 336 L HN 0.512 nan 8.230 nan 0.000 0.413 337 R N 6.473 126.946 120.500 -0.044 0.000 2.599 337 R HA 0.762 5.102 4.340 -0.000 0.000 0.295 337 R C -1.027 175.256 176.300 -0.027 0.000 0.963 337 R CA -0.778 55.287 56.100 -0.057 0.000 0.883 337 R CB 2.082 32.328 30.300 -0.090 0.000 1.171 337 R HN 0.760 nan 8.270 nan 0.000 0.450 338 M N -0.030 119.548 119.600 -0.037 0.000 2.395 338 M HA 0.843 5.323 4.480 -0.000 0.000 0.307 338 M C -0.411 175.661 176.300 -0.380 0.000 1.091 338 M CA -0.664 54.623 55.300 -0.023 0.000 0.919 338 M CB 2.582 35.315 32.600 0.221 0.000 1.662 338 M HN 0.743 nan 8.290 nan 0.000 0.440 339 G N 2.303 110.848 108.800 -0.424 0.000 2.356 339 G HA2 0.427 4.387 3.960 -0.000 0.000 0.281 339 G HA3 0.427 4.387 3.960 -0.000 0.000 0.281 339 G C -2.039 172.699 174.900 -0.270 0.000 1.246 339 G CA -0.242 44.386 45.100 -0.788 0.000 0.889 339 G HN 1.060 nan 8.290 nan 0.000 0.486 340 N N -1.751 116.833 118.700 -0.193 0.000 3.550 340 N HA 0.367 5.107 4.740 -0.000 0.000 0.345 340 N C 0.567 176.044 175.510 -0.055 0.000 1.647 340 N CA -0.208 52.816 53.050 -0.044 0.000 0.737 340 N CB 0.660 39.179 38.487 0.053 0.000 2.178 340 N HN 0.446 nan 8.380 nan 0.000 0.638 341 E N -0.654 119.533 120.200 -0.022 0.000 2.204 341 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 341 E C 0.410 176.995 176.600 -0.025 0.000 0.989 341 E CA 1.107 57.492 56.400 -0.025 0.000 0.824 341 E CB -0.037 29.656 29.700 -0.012 0.000 0.756 341 E HN 0.475 nan 8.360 nan 0.000 0.477 342 S N -0.424 115.268 115.700 -0.013 0.000 2.520 342 S HA 0.120 4.590 4.470 -0.000 0.000 0.219 342 S C 0.069 174.662 174.600 -0.013 0.000 1.028 342 S CA -0.068 58.129 58.200 -0.005 0.000 0.921 342 S CB 0.706 63.917 63.200 0.018 0.000 0.844 342 S HN 0.108 nan 8.310 nan 0.000 0.495 343 E N 1.103 121.283 120.200 -0.034 0.000 2.312 343 E HA 0.524 4.874 4.350 -0.000 0.000 0.267 343 E C -0.885 175.582 176.600 -0.222 0.000 0.894 343 E CA -0.683 55.687 56.400 -0.049 0.000 0.773 343 E CB 1.994 31.750 29.700 0.093 0.000 1.241 343 E HN 0.355 nan 8.360 nan 0.000 0.432 344 E N -0.142 119.925 120.200 -0.222 0.000 2.390 344 E HA 0.511 4.861 4.350 -0.000 0.000 0.280 344 E C -1.540 174.943 176.600 -0.195 0.000 0.992 344 E CA -0.841 55.359 56.400 -0.334 0.000 0.790 344 E CB 1.619 31.186 29.700 -0.222 0.000 1.248 344 E HN 0.170 nan 8.360 nan 0.000 0.447 345 V N 1.478 121.285 119.914 -0.179 0.000 2.555 345 V HA 0.502 4.622 4.120 -0.000 0.000 0.302 345 V C -0.625 175.420 176.094 -0.083 0.000 1.038 345 V CA -0.729 61.536 62.300 -0.058 0.000 0.887 345 V CB 1.736 33.626 31.823 0.110 0.000 0.991 345 V HN 0.590 nan 8.190 nan 0.000 0.434 346 V N 5.732 125.560 119.914 -0.143 0.000 2.531 346 V HA 0.562 4.682 4.120 -0.000 0.000 0.301 346 V C -0.491 175.437 176.094 -0.278 0.000 1.034 346 V CA -0.508 61.689 62.300 -0.171 0.000 0.865 346 V CB 1.938 33.667 31.823 -0.157 0.000 0.995 346 V HN 0.766 nan 8.190 nan 0.000 0.424 347 I N 4.739 125.127 120.570 -0.305 0.000 2.436 347 I HA 0.760 4.930 4.170 -0.000 0.000 0.289 347 I C -0.175 175.755 176.117 -0.311 0.000 1.010 347 I CA 0.029 61.065 61.300 -0.439 0.000 1.098 347 I CB 2.052 39.621 38.000 -0.720 0.000 1.266 347 I HN 0.846 nan 8.210 nan 0.000 0.434 348 T N 3.488 117.863 114.554 -0.299 0.000 2.881 348 T HA 0.417 4.767 4.350 -0.000 0.000 0.290 348 T C -0.865 173.710 174.700 -0.208 0.000 1.000 348 T CA -0.869 61.097 62.100 -0.222 0.000 0.978 348 T CB 1.619 70.386 68.868 -0.168 0.000 0.997 348 T HN 0.649 nan 8.240 nan 0.000 0.443 349 K N 2.405 122.715 120.400 -0.151 0.000 2.316 349 K HA 0.507 4.827 4.320 -0.000 0.000 0.267 349 K C -0.820 175.762 176.600 -0.030 0.000 1.025 349 K CA -0.481 55.761 56.287 -0.076 0.000 0.896 349 K CB 1.000 33.550 32.500 0.083 0.000 1.124 349 K HN 0.673 nan 8.250 nan 0.000 0.451 350 S N 4.864 120.538 115.700 -0.043 0.000 2.605 350 S HA 0.327 4.797 4.470 -0.000 0.000 0.308 350 S C 0.440 175.035 174.600 -0.008 0.000 1.113 350 S CA -0.735 57.452 58.200 -0.022 0.000 1.049 350 S CB 0.528 63.705 63.200 -0.039 0.000 1.001 350 S HN 0.895 nan 8.310 nan 0.000 0.480 351 R N 3.617 124.125 120.500 0.014 0.000 3.738 351 R HA -0.259 4.081 4.340 -0.000 0.000 0.392 351 R C 0.246 176.561 176.300 0.025 0.000 0.449 351 R CA 2.318 58.431 56.100 0.022 0.000 0.983 351 R CB -1.991 28.318 30.300 0.014 0.000 0.754 351 R HN 0.639 nan 8.270 nan 0.000 0.469 352 D N 1.720 122.127 120.400 0.010 0.000 2.369 352 D HA 0.166 4.806 4.640 -0.000 0.000 0.211 352 D C -0.510 175.784 176.300 -0.010 0.000 1.077 352 D CA 0.168 54.175 54.000 0.012 0.000 0.842 352 D CB 0.354 41.161 40.800 0.013 0.000 0.947 352 D HN 0.329 nan 8.370 nan 0.000 0.509 353 E N 0.170 120.350 120.200 -0.034 0.000 2.234 353 E HA 0.359 4.709 4.350 -0.000 0.000 0.266 353 E C -1.543 174.986 176.600 -0.118 0.000 0.877 353 E CA -0.655 55.709 56.400 -0.060 0.000 0.758 353 E CB 1.336 31.010 29.700 -0.045 0.000 1.170 353 E HN -0.054 nan 8.360 nan 0.000 0.415 354 L N 5.862 126.986 121.223 -0.164 0.000 2.282 354 L HA 0.574 4.913 4.340 -0.000 0.000 0.288 354 L C -0.871 175.844 176.870 -0.258 0.000 1.033 354 L CA -0.872 53.798 54.840 -0.284 0.000 0.807 354 L CB 0.910 42.721 42.059 -0.413 0.000 1.209 354 L HN 0.719 nan 8.230 nan 0.000 0.423 355 I N 4.811 125.195 120.570 -0.310 0.000 2.582 355 I HA 0.535 4.705 4.170 -0.000 0.000 0.292 355 I C -1.420 174.461 176.117 -0.393 0.000 1.066 355 I CA -0.349 60.790 61.300 -0.268 0.000 1.053 355 I CB 2.122 40.037 38.000 -0.142 0.000 1.241 355 I HN 0.188 nan 8.210 nan 0.000 0.421 356 V N 5.963 125.650 119.914 -0.380 0.000 2.487 356 V HA 0.519 4.639 4.120 -0.000 0.000 0.298 356 V C -1.031 174.876 176.094 -0.311 0.000 1.028 356 V CA -0.353 61.674 62.300 -0.456 0.000 0.860 356 V CB 1.498 32.983 31.823 -0.562 0.000 0.991 356 V HN 0.787 nan 8.190 nan 0.000 0.427 357 D N 3.075 123.278 120.400 -0.328 0.000 2.471 357 D HA 0.330 4.970 4.640 -0.000 0.000 0.245 357 D C 0.741 176.886 176.300 -0.258 0.000 1.116 357 D CA -0.196 53.667 54.000 -0.228 0.000 0.853 357 D CB 2.075 42.781 40.800 -0.156 0.000 1.123 357 D HN 0.661 nan 8.370 nan 0.000 0.540 358 T N -0.633 113.760 114.554 -0.268 0.000 3.134 358 T HA 0.017 4.367 4.350 -0.000 0.000 0.260 358 T C 1.536 176.199 174.700 -0.062 0.000 1.027 358 T CA 0.356 62.344 62.100 -0.187 0.000 0.913 358 T CB -0.186 68.525 68.868 -0.261 0.000 1.046 358 T HN 0.314 nan 8.240 nan 0.000 0.553 359 T N 0.376 114.901 114.554 -0.048 0.000 2.849 359 T HA -0.049 4.301 4.350 -0.000 0.000 0.270 359 T C 1.565 176.264 174.700 -0.002 0.000 1.066 359 T CA 0.725 62.820 62.100 -0.009 0.000 1.130 359 T CB -0.319 68.543 68.868 -0.011 0.000 0.864 359 T HN 0.290 nan 8.240 nan 0.000 0.481 360 R N 1.151 121.640 120.500 -0.018 0.000 2.609 360 R HA 0.371 4.711 4.340 -0.000 0.000 0.326 360 R C 2.128 178.436 176.300 0.014 0.000 1.090 360 R CA 0.395 56.490 56.100 -0.008 0.000 1.072 360 R CB 0.065 30.345 30.300 -0.033 0.000 1.330 360 R HN 0.605 nan 8.270 nan 0.000 0.572 361 S N -2.128 113.597 115.700 0.042 0.000 2.436 361 S HA 0.237 4.707 4.470 -0.000 0.000 0.228 361 S C 1.094 175.800 174.600 0.176 0.000 1.014 361 S CA 0.608 58.882 58.200 0.123 0.000 0.950 361 S CB 0.388 63.638 63.200 0.084 0.000 0.784 361 S HN 0.350 nan 8.310 nan 0.000 0.504 362 G N -0.137 108.732 108.800 0.115 0.000 2.404 362 G HA2 0.246 4.206 3.960 -0.000 0.000 0.253 362 G HA3 0.246 4.206 3.960 -0.000 0.000 0.253 362 G C -0.000 174.965 174.900 0.108 0.000 1.253 362 G CA -0.144 45.035 45.100 0.131 0.000 0.917 362 G HN 0.361 nan 8.290 nan 0.000 0.480 363 V N 1.217 121.208 119.914 0.129 0.000 3.217 363 V HA 0.137 4.257 4.120 -0.000 0.000 0.264 363 V C 2.318 178.455 176.094 0.073 0.000 1.135 363 V CA 2.736 65.097 62.300 0.101 0.000 1.142 363 V CB -0.050 31.850 31.823 0.129 0.000 0.754 363 V HN 1.192 nan 8.190 nan 0.000 0.484 364 S N -1.284 114.474 115.700 0.097 0.000 2.540 364 S HA 0.402 4.872 4.470 -0.000 0.000 0.218 364 S C 1.247 175.927 174.600 0.134 0.000 0.977 364 S CA 0.479 58.765 58.200 0.142 0.000 0.918 364 S CB 0.303 63.688 63.200 0.308 0.000 0.806 364 S HN 1.137 nan 8.310 nan 0.000 0.496 365 G N 0.903 109.759 108.800 0.094 0.000 2.582 365 G HA2 0.203 4.163 3.960 -0.000 0.000 0.288 365 G HA3 0.203 4.163 3.960 -0.000 0.000 0.288 365 G C 0.238 175.189 174.900 0.084 0.000 1.247 365 G CA -0.175 44.969 45.100 0.074 0.000 0.972 365 G HN 1.754 nan 8.290 nan 0.000 0.557 366 G N -2.406 106.442 108.800 0.080 0.000 2.364 366 G HA2 0.640 4.600 3.960 -0.000 0.000 0.286 366 G HA3 0.640 4.600 3.960 -0.000 0.000 0.286 366 G C -1.205 173.749 174.900 0.090 0.000 1.241 366 G CA 0.540 45.697 45.100 0.095 0.000 0.887 366 G HN 1.096 nan 8.290 nan 0.000 0.484 367 E N -1.795 118.468 120.200 0.104 0.000 2.458 367 E HA 0.560 4.909 4.350 -0.000 0.000 0.278 367 E C -1.488 175.168 176.600 0.094 0.000 1.004 367 E CA -0.853 55.616 56.400 0.115 0.000 0.823 367 E CB 2.873 32.677 29.700 0.174 0.000 1.396 367 E HN 0.312 nan 8.360 nan 0.000 0.463 368 V N 1.898 121.867 119.914 0.092 0.000 2.435 368 V HA 0.504 4.624 4.120 -0.000 0.000 0.290 368 V C -0.255 175.935 176.094 0.159 0.000 1.030 368 V CA -0.665 61.680 62.300 0.074 0.000 0.881 368 V CB 1.164 33.001 31.823 0.024 0.000 0.983 368 V HN 0.463 nan 8.190 nan 0.000 0.445 369 R N 3.329 123.973 120.500 0.240 0.000 2.807 369 R HA 0.724 5.064 4.340 -0.000 0.000 0.276 369 R C -0.997 175.481 176.300 0.297 0.000 0.979 369 R CA -0.965 55.326 56.100 0.318 0.000 0.928 369 R CB 2.530 33.149 30.300 0.531 0.000 1.191 369 R HN 0.642 nan 8.270 nan 0.000 0.471 370 K N -0.218 120.326 120.400 0.240 0.000 2.469 370 K HA 0.537 4.856 4.320 -0.000 0.000 0.254 370 K C -1.198 175.453 176.600 0.084 0.000 0.939 370 K CA -0.394 55.977 56.287 0.140 0.000 0.812 370 K CB 2.589 35.108 32.500 0.031 0.000 1.301 370 K HN 0.488 nan 8.250 nan 0.000 0.433 371 S N 0.540 116.288 115.700 0.081 0.000 2.536 371 S HA 0.337 4.807 4.470 -0.000 0.000 0.271 371 S C -1.121 173.461 174.600 -0.030 0.000 1.134 371 S CA -0.682 57.460 58.200 -0.097 0.000 0.897 371 S CB 1.292 64.300 63.200 -0.320 0.000 1.094 371 S HN 0.637 nan 8.310 nan 0.000 0.473 372 T N 1.374 115.907 114.554 -0.036 0.000 2.918 372 T HA 0.641 4.991 4.350 -0.000 0.000 0.302 372 T C -0.230 174.487 174.700 0.028 0.000 1.045 372 T CA -0.245 61.852 62.100 -0.004 0.000 1.114 372 T CB 0.527 69.400 68.868 0.007 0.000 0.965 372 T HN 0.470 nan 8.240 nan 0.000 0.540 373 V N 2.681 122.614 119.914 0.032 0.000 3.049 373 V HA 0.410 4.530 4.120 -0.000 0.000 0.309 373 V C -0.420 175.741 176.094 0.112 0.000 1.148 373 V CA -1.109 61.239 62.300 0.080 0.000 0.990 373 V CB 2.408 34.212 31.823 -0.033 0.000 1.039 373 V HN 1.032 nan 8.190 nan 0.000 0.430 374 E N 1.986 122.285 120.200 0.165 0.000 2.229 374 E HA 0.264 4.614 4.350 -0.000 0.000 0.283 374 E C -1.070 175.637 176.600 0.178 0.000 1.030 374 E CA -0.564 55.921 56.400 0.140 0.000 0.836 374 E CB 1.122 30.893 29.700 0.119 0.000 1.068 374 E HN 0.518 nan 8.360 nan 0.000 0.401 375 D N 2.939 123.417 120.400 0.129 0.000 2.414 375 D HA 0.044 4.684 4.640 -0.000 0.000 0.242 375 D C -0.159 176.182 176.300 0.068 0.000 1.129 375 D CA 0.658 54.728 54.000 0.117 0.000 0.885 375 D CB 0.896 41.744 40.800 0.081 0.000 1.198 375 D HN 0.396 nan 8.370 nan 0.000 0.437 376 E N 0.211 120.426 120.200 0.025 0.000 2.339 376 E HA 0.493 4.843 4.350 -0.000 0.000 0.262 376 E C 0.303 176.868 176.600 -0.058 0.000 0.934 376 E CA -0.957 55.427 56.400 -0.028 0.000 0.802 376 E CB 1.544 31.203 29.700 -0.070 0.000 1.275 376 E HN 0.353 nan 8.360 nan 0.000 0.427 377 A N 0.643 123.430 122.820 -0.055 0.000 1.897 377 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 377 A C 0.999 178.530 177.584 -0.088 0.000 1.181 377 A CA 1.073 53.079 52.037 -0.052 0.000 0.620 377 A CB -0.085 18.896 19.000 -0.032 0.000 0.821 377 A HN 0.436 nan 8.150 nan 0.000 0.443 378 T N 1.955 116.439 114.554 -0.116 0.000 2.756 378 T HA 0.366 4.715 4.350 -0.000 0.000 0.290 378 T C -0.428 174.096 174.700 -0.292 0.000 0.985 378 T CA -0.653 61.342 62.100 -0.175 0.000 0.955 378 T CB 0.648 69.448 68.868 -0.114 0.000 0.930 378 T HN 0.306 nan 8.240 nan 0.000 0.451 379 N N 2.729 121.108 118.700 -0.535 0.000 2.476 379 N HA 0.468 5.208 4.740 -0.000 0.000 0.275 379 N C -0.122 175.011 175.510 -0.629 0.000 1.190 379 N CA -0.581 52.012 53.050 -0.760 0.000 0.977 379 N CB 1.480 39.277 38.487 -1.149 0.000 1.200 379 N HN 0.500 nan 8.380 nan 0.000 0.515 380 R N 1.177 121.397 120.500 -0.466 0.000 2.522 380 R HA 0.457 4.797 4.340 -0.000 0.000 0.283 380 R C -1.583 174.759 176.300 0.070 0.000 1.074 380 R CA -0.426 55.614 56.100 -0.101 0.000 0.925 380 R CB 0.875 31.114 30.300 -0.101 0.000 1.205 380 R HN 0.544 nan 8.270 nan 0.000 0.436 381 I N 3.816 124.591 120.570 0.342 0.000 2.406 381 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 381 I C -0.325 175.985 176.117 0.321 0.000 0.999 381 I CA -0.796 60.760 61.300 0.425 0.000 1.124 381 I CB 2.011 40.304 38.000 0.489 0.000 1.289 381 I HN 0.459 nan 8.210 nan 0.000 0.441 382 R N 5.243 125.949 120.500 0.344 0.000 2.393 382 R HA 0.811 5.151 4.340 -0.000 0.000 0.315 382 R C -1.263 175.195 176.300 0.263 0.000 0.952 382 R CA -0.381 55.852 56.100 0.221 0.000 0.842 382 R CB 1.558 31.980 30.300 0.203 0.000 1.163 382 R HN 0.733 nan 8.270 nan 0.000 0.450 383 A N 4.763 127.612 122.820 0.050 0.000 2.343 383 A HA 0.595 4.915 4.320 -0.000 0.000 0.316 383 A C -1.439 176.035 177.584 -0.184 0.000 1.104 383 A CA -0.566 51.431 52.037 -0.066 0.000 0.768 383 A CB 0.686 19.620 19.000 -0.110 0.000 1.213 383 A HN 0.667 nan 8.150 nan 0.000 0.456 384 F N 2.218 122.197 119.950 0.048 0.000 2.361 384 F HA 0.490 5.017 4.527 0.000 0.000 0.364 384 F C -0.103 175.730 175.800 0.055 0.000 1.117 384 F CA -0.502 57.590 58.000 0.154 0.000 1.071 384 F CB 1.804 40.994 39.000 0.318 0.000 1.188 384 F HN 0.472 nan 8.300 nan 0.000 0.464 385 L N 4.423 125.720 121.223 0.122 0.000 2.296 385 L HA 0.581 4.921 4.340 -0.000 0.000 0.286 385 L C -0.844 176.035 176.870 0.014 0.000 1.023 385 L CA 0.133 54.907 54.840 -0.111 0.000 0.812 385 L CB 0.792 42.560 42.059 -0.485 0.000 1.223 385 L HN 0.495 nan 8.230 nan 0.000 0.421 386 D N 1.267 121.611 120.400 -0.093 0.000 2.714 386 D HA 0.390 5.030 4.640 -0.000 0.000 0.278 386 D C 0.739 176.909 176.300 -0.217 0.000 1.102 386 D CA -0.244 53.654 54.000 -0.170 0.000 1.108 386 D CB 2.314 42.864 40.800 -0.417 0.000 1.444 386 D HN 0.515 nan 8.370 nan 0.000 0.568 387 S N -0.612 114.984 115.700 -0.174 0.000 2.400 387 S HA -0.122 4.348 4.470 -0.000 0.000 0.232 387 S C 1.491 176.052 174.600 -0.065 0.000 1.025 387 S CA 1.369 59.517 58.200 -0.086 0.000 0.993 387 S CB -0.398 62.788 63.200 -0.024 0.000 0.808 387 S HN 0.592 nan 8.310 nan 0.000 0.478 388 C N 0.743 119.910 119.300 -0.222 0.000 3.304 388 C HA 0.732 5.192 4.460 -0.000 0.000 0.264 388 C C 0.079 174.732 174.990 -0.561 0.000 2.233 388 C CA -0.706 58.058 59.018 -0.424 0.000 1.661 388 C CB -1.108 26.427 27.740 -0.342 0.000 3.383 388 C HN 0.316 nan 8.230 nan 0.000 0.427 389 S N -0.660 114.782 115.700 -0.430 0.000 2.565 389 S HA 0.779 5.249 4.470 -0.000 0.000 0.269 389 S C -1.632 172.839 174.600 -0.214 0.000 1.153 389 S CA -0.437 57.553 58.200 -0.350 0.000 0.835 389 S CB 1.660 64.599 63.200 -0.435 0.000 1.122 389 S HN 1.282 nan 8.310 nan 0.000 0.462 390 V N 0.877 120.736 119.914 -0.092 0.000 2.686 390 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 390 V C -1.695 174.389 176.094 -0.017 0.000 1.065 390 V CA -0.308 61.934 62.300 -0.097 0.000 0.894 390 V CB 1.861 33.594 31.823 -0.150 0.000 1.004 390 V HN 1.051 nan 8.190 nan 0.000 0.424 391 E N 5.696 125.858 120.200 -0.063 0.000 2.191 391 E HA 0.516 4.866 4.350 -0.000 0.000 0.263 391 E C -1.686 174.802 176.600 -0.187 0.000 0.881 391 E CA -0.251 56.139 56.400 -0.017 0.000 0.757 391 E CB 2.212 32.015 29.700 0.172 0.000 1.147 391 E HN 0.581 nan 8.360 nan 0.000 0.414 392 F N 2.385 122.322 119.950 -0.022 0.000 2.443 392 F HA 0.509 5.036 4.527 0.000 0.000 0.335 392 F C -0.364 175.265 175.800 -0.284 0.000 1.104 392 F CA -0.695 57.320 58.000 0.025 0.000 1.013 392 F CB 0.962 40.037 39.000 0.125 0.000 1.136 392 F HN 0.352 nan 8.300 nan 0.000 0.470 393 F N 3.266 123.527 119.950 0.519 0.000 2.518 393 F HA 0.424 4.951 4.527 0.000 0.000 0.323 393 F C -0.834 175.231 175.800 0.442 0.000 1.129 393 F CA -0.934 57.320 58.000 0.424 0.000 0.920 393 F CB 1.651 40.850 39.000 0.331 0.000 1.160 393 F HN 0.251 nan 8.300 nan 0.000 0.440 394 F N 4.414 124.610 119.950 0.410 0.000 2.477 394 F HA 0.417 4.944 4.527 -0.000 0.000 0.335 394 F C 0.378 176.330 175.800 0.253 0.000 1.130 394 F CA -0.823 57.365 58.000 0.315 0.000 0.948 394 F CB 0.861 40.033 39.000 0.287 0.000 1.154 394 F HN 0.536 nan 8.300 nan 0.000 0.439 395 N N 3.974 122.404 118.700 -0.450 0.000 2.721 395 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 395 N C -0.411 175.096 175.510 -0.005 0.000 1.072 395 N CA 1.557 54.413 53.050 -0.325 0.000 0.710 395 N CB -1.281 36.929 38.487 -0.460 0.000 0.993 395 N HN 0.761 nan 8.380 nan 0.000 0.547 396 D N -2.482 117.979 120.400 0.102 0.000 2.737 396 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 396 D C 0.944 177.395 176.300 0.253 0.000 1.155 396 D CA 1.516 55.629 54.000 0.188 0.000 0.667 396 D CB -1.169 39.713 40.800 0.137 0.000 1.060 396 D HN 0.719 nan 8.370 nan 0.000 0.427 397 S N -1.683 114.158 115.700 0.234 0.000 3.019 397 S HA 0.231 4.701 4.470 -0.000 0.000 0.258 397 S C 0.469 175.182 174.600 0.188 0.000 1.082 397 S CA -0.329 57.973 58.200 0.169 0.000 0.836 397 S CB 0.870 64.156 63.200 0.142 0.000 0.834 397 S HN 0.281 nan 8.310 nan 0.000 0.457 398 I N 1.267 122.017 120.570 0.301 0.000 2.828 398 I HA 0.791 4.961 4.170 -0.000 0.000 0.302 398 I C -1.656 174.638 176.117 0.295 0.000 1.101 398 I CA -1.145 60.309 61.300 0.258 0.000 1.031 398 I CB 2.070 40.286 38.000 0.360 0.000 1.231 398 I HN 0.418 nan 8.210 nan 0.000 0.427 399 A N 5.795 128.657 122.820 0.069 0.000 2.422 399 A HA 0.795 5.115 4.320 -0.000 0.000 0.302 399 A C -1.875 175.632 177.584 -0.127 0.000 1.041 399 A CA -0.296 51.696 52.037 -0.075 0.000 0.708 399 A CB 1.050 19.907 19.000 -0.239 0.000 1.257 399 A HN 0.521 nan 8.150 nan 0.000 0.414 400 F N 1.230 121.108 119.950 -0.120 0.000 2.507 400 F HA 0.547 5.074 4.527 -0.000 0.000 0.328 400 F C 0.476 176.211 175.800 -0.108 0.000 1.136 400 F CA -0.195 57.774 58.000 -0.051 0.000 0.930 400 F CB 2.571 41.738 39.000 0.279 0.000 1.166 400 F HN 0.412 nan 8.300 nan 0.000 0.436 401 S N 4.124 119.689 115.700 -0.224 0.000 2.449 401 S HA 0.770 5.240 4.470 -0.000 0.000 0.310 401 S C -1.121 173.228 174.600 -0.418 0.000 1.096 401 S CA -0.534 57.567 58.200 -0.166 0.000 1.095 401 S CB 0.665 63.826 63.200 -0.066 0.000 1.007 401 S HN 0.360 nan 8.310 nan 0.000 0.474 402 F N 1.401 121.389 119.950 0.065 0.000 2.578 402 F HA 0.512 5.039 4.527 -0.000 0.000 0.311 402 F C 0.384 176.104 175.800 -0.133 0.000 1.094 402 F CA -1.155 56.855 58.000 0.016 0.000 0.923 402 F CB 1.307 40.348 39.000 0.069 0.000 1.230 402 F HN 0.165 nan 8.300 nan 0.000 0.450 403 R N 3.390 123.868 120.500 -0.037 0.000 2.297 403 R HA 0.681 5.021 4.340 -0.000 0.000 0.308 403 R C -0.672 175.360 176.300 -0.448 0.000 1.029 403 R CA -0.467 55.396 56.100 -0.394 0.000 0.929 403 R CB 1.213 31.121 30.300 -0.654 0.000 1.046 403 R HN 0.845 nan 8.270 nan 0.000 0.461 404 I N -1.295 118.865 120.570 -0.684 0.000 2.865 404 I HA 0.420 4.590 4.170 -0.000 0.000 0.302 404 I C -0.475 175.067 176.117 -0.958 0.000 1.140 404 I CA -0.920 60.044 61.300 -0.560 0.000 1.021 404 I CB 2.851 40.710 38.000 -0.236 0.000 1.233 404 I HN 0.405 nan 8.210 nan 0.000 0.427 405 H N 2.487 121.381 119.070 -0.294 0.000 2.379 405 H HA 0.366 4.922 4.556 -0.000 0.000 0.229 405 H C -2.671 172.705 175.328 0.080 0.000 1.423 405 H CA -1.519 54.295 56.048 -0.391 0.000 1.375 405 H CB 0.728 29.997 29.762 -0.821 0.000 1.592 405 H HN 0.388 nan 8.280 nan 0.000 0.507 406 P HA 0.039 nan 4.420 nan 0.000 0.268 406 P C 0.769 178.223 177.300 0.256 0.000 1.205 406 P CA 0.078 63.294 63.100 0.194 0.000 0.771 406 P CB 1.560 33.251 31.700 -0.015 0.000 0.858 407 E N 0.930 121.243 120.200 0.189 0.000 2.371 407 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 407 E C 0.020 176.652 176.600 0.053 0.000 1.012 407 E CA 0.686 57.151 56.400 0.108 0.000 0.860 407 E CB 0.037 29.796 29.700 0.099 0.000 0.811 407 E HN 0.552 nan 8.360 nan 0.000 0.502 408 N N -0.952 117.804 118.700 0.093 0.000 2.525 408 N HA 0.208 4.948 4.740 -0.000 0.000 0.270 408 N C -1.378 174.209 175.510 0.128 0.000 1.321 408 N CA -0.644 52.459 53.050 0.087 0.000 0.797 408 N CB 2.537 41.082 38.487 0.097 0.000 1.529 408 N HN -0.236 nan 8.380 nan 0.000 0.491 409 V N 1.978 121.960 119.914 0.113 0.000 2.599 409 V HA -0.070 4.050 4.120 -0.000 0.000 0.300 409 V C -0.357 175.919 176.094 0.303 0.000 1.034 409 V CA 0.473 62.864 62.300 0.151 0.000 1.115 409 V CB -0.382 31.517 31.823 0.127 0.000 0.934 409 V HN 0.553 nan 8.190 nan 0.000 0.485 410 Y N 5.173 125.544 120.300 0.118 0.000 2.568 410 Y HA 0.135 4.685 4.550 0.000 0.000 0.338 410 Y C 1.420 177.427 175.900 0.179 0.000 1.245 410 Y CA -0.950 57.233 58.100 0.138 0.000 1.667 410 Y CB -0.760 37.792 38.460 0.154 0.000 1.568 410 Y HN 0.817 nan 8.280 nan 0.000 0.471 411 N N 1.020 119.844 118.700 0.206 0.000 2.235 411 N HA 0.230 4.970 4.740 -0.000 0.000 0.209 411 N C -0.456 175.049 175.510 -0.007 0.000 1.122 411 N CA 0.040 53.138 53.050 0.080 0.000 0.845 411 N CB 0.472 38.993 38.487 0.056 0.000 1.004 411 N HN 0.254 nan 8.380 nan 0.000 0.499 412 I N 1.295 121.862 120.570 -0.005 0.000 2.465 412 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 412 I C -1.286 174.795 176.117 -0.060 0.000 1.014 412 I CA -1.243 60.021 61.300 -0.059 0.000 1.093 412 I CB 2.132 40.091 38.000 -0.068 0.000 1.267 412 I HN 0.016 nan 8.210 nan 0.000 0.431 413 L N 6.060 127.235 121.223 -0.080 0.000 2.410 413 L HA 0.711 5.051 4.340 -0.000 0.000 0.270 413 L C -0.624 176.241 176.870 -0.008 0.000 0.983 413 L CA -0.241 54.574 54.840 -0.041 0.000 0.822 413 L CB 1.795 43.789 42.059 -0.109 0.000 1.285 413 L HN 0.650 nan 8.230 nan 0.000 0.409 414 S N 5.107 120.801 115.700 -0.010 0.000 2.538 414 S HA 0.938 5.407 4.470 -0.000 0.000 0.288 414 S C -1.193 173.416 174.600 0.015 0.000 1.108 414 S CA -0.345 57.838 58.200 -0.029 0.000 0.971 414 S CB 1.565 64.707 63.200 -0.096 0.000 1.041 414 S HN 0.796 nan 8.310 nan 0.000 0.483 415 V N 1.924 121.873 119.914 0.059 0.000 2.789 415 V HA 0.726 4.846 4.120 -0.000 0.000 0.311 415 V C -0.627 175.479 176.094 0.020 0.000 1.073 415 V CA -0.912 61.415 62.300 0.044 0.000 0.921 415 V CB 1.667 33.555 31.823 0.108 0.000 1.009 415 V HN 1.021 nan 8.190 nan 0.000 0.426 416 K N 1.991 122.374 120.400 -0.028 0.000 2.613 416 K HA 0.750 5.070 4.320 -0.000 0.000 0.248 416 K C -1.073 175.505 176.600 -0.037 0.000 0.959 416 K CA 0.008 56.280 56.287 -0.025 0.000 0.855 416 K CB 1.673 34.148 32.500 -0.043 0.000 1.143 416 K HN 1.034 nan 8.250 nan 0.000 0.437 417 S N 2.865 118.569 115.700 0.006 0.000 2.611 417 S HA 0.343 4.813 4.470 -0.000 0.000 0.270 417 S C -1.589 173.054 174.600 0.072 0.000 1.131 417 S CA -0.932 57.291 58.200 0.037 0.000 0.826 417 S CB 0.970 64.195 63.200 0.042 0.000 1.095 417 S HN 0.675 nan 8.310 nan 0.000 0.461 418 N N 1.424 120.179 118.700 0.092 0.000 2.445 418 N HA 0.240 4.980 4.740 -0.000 0.000 0.264 418 N C -0.296 175.283 175.510 0.116 0.000 1.227 418 N CA 0.095 53.198 53.050 0.089 0.000 0.963 418 N CB 0.228 38.759 38.487 0.073 0.000 1.188 418 N HN 0.770 nan 8.380 nan 0.000 0.491 419 Q N -1.232 118.621 119.800 0.087 0.000 2.408 419 Q HA -0.175 4.165 4.340 -0.000 0.000 0.290 419 Q C -0.638 175.430 176.000 0.113 0.000 1.221 419 Q CA 0.108 55.960 55.803 0.083 0.000 0.895 419 Q CB -1.353 27.427 28.738 0.070 0.000 1.241 419 Q HN 0.336 nan 8.270 nan 0.000 0.494 420 V N -0.190 119.794 119.914 0.118 0.000 2.555 420 V HA 0.238 4.358 4.120 -0.000 0.000 0.286 420 V C 0.418 176.562 176.094 0.083 0.000 1.044 420 V CA 0.156 62.536 62.300 0.134 0.000 1.026 420 V CB 1.265 33.159 31.823 0.118 0.000 0.981 420 V HN 0.146 nan 8.190 nan 0.000 0.480 421 K N 4.976 125.428 120.400 0.087 0.000 2.535 421 K HA 0.720 5.040 4.320 -0.000 0.000 0.253 421 K C -1.169 175.455 176.600 0.039 0.000 0.953 421 K CA -0.283 56.022 56.287 0.031 0.000 0.863 421 K CB 2.162 34.674 32.500 0.020 0.000 1.111 421 K HN 0.687 nan 8.250 nan 0.000 0.431 422 L N 2.767 123.984 121.223 -0.010 0.000 2.410 422 L HA 0.497 4.837 4.340 -0.000 0.000 0.270 422 L C -1.248 175.568 176.870 -0.091 0.000 0.983 422 L CA -0.164 54.682 54.840 0.011 0.000 0.822 422 L CB 1.419 43.527 42.059 0.082 0.000 1.285 422 L HN 0.749 nan 8.230 nan 0.000 0.409 423 E N 3.752 123.898 120.200 -0.090 0.000 2.343 423 E HA 0.662 5.012 4.350 -0.000 0.000 0.270 423 E C -1.811 174.666 176.600 -0.205 0.000 0.895 423 E CA -0.993 55.264 56.400 -0.239 0.000 0.767 423 E CB 2.628 32.085 29.700 -0.405 0.000 1.248 423 E HN 0.302 nan 8.360 nan 0.000 0.440 424 V N 2.134 121.882 119.914 -0.277 0.000 2.487 424 V HA 0.420 4.540 4.120 -0.000 0.000 0.298 424 V C -1.196 174.698 176.094 -0.333 0.000 1.028 424 V CA -0.704 61.482 62.300 -0.189 0.000 0.860 424 V CB 0.818 32.555 31.823 -0.144 0.000 0.991 424 V HN 0.568 nan 8.190 nan 0.000 0.427 425 F N 1.881 121.842 119.950 0.018 0.000 2.444 425 F HA 0.437 4.964 4.527 0.001 0.000 0.342 425 F C 0.616 176.452 175.800 0.060 0.000 1.121 425 F CA -0.601 57.407 58.000 0.013 0.000 0.997 425 F CB 1.401 40.392 39.000 -0.014 0.000 1.130 425 F HN 0.515 nan 8.300 nan 0.000 0.454 426 E N 3.945 124.276 120.200 0.219 0.000 2.415 426 E HA 0.209 4.559 4.350 -0.000 0.000 0.263 426 E C -1.148 175.543 176.600 0.153 0.000 0.995 426 E CA -0.161 56.355 56.400 0.193 0.000 0.915 426 E CB 0.620 30.404 29.700 0.139 0.000 0.951 426 E HN 0.574 nan 8.360 nan 0.000 0.449 427 L N 3.969 125.262 121.223 0.116 0.000 2.317 427 L HA 0.310 4.650 4.340 -0.000 0.000 0.281 427 L C 0.542 177.432 176.870 0.033 0.000 1.024 427 L CA -0.705 54.119 54.840 -0.026 0.000 0.810 427 L CB 1.475 43.347 42.059 -0.313 0.000 1.240 427 L HN 0.645 nan 8.230 nan 0.000 0.427 428 E N 2.995 123.192 120.200 -0.005 0.000 2.442 428 E HA -0.091 4.259 4.350 -0.000 0.000 0.262 428 E C -0.403 176.261 176.600 0.108 0.000 1.004 428 E CA -0.180 56.248 56.400 0.046 0.000 0.928 428 E CB 0.656 30.370 29.700 0.023 0.000 0.937 428 E HN 0.471 nan 8.360 nan 0.000 0.446 429 N N 4.308 123.086 118.700 0.131 0.000 2.430 429 N HA 0.007 4.747 4.740 -0.000 0.000 0.265 429 N C 0.922 176.451 175.510 0.032 0.000 1.100 429 N CA -0.059 53.083 53.050 0.153 0.000 0.961 429 N CB 0.577 39.182 38.487 0.196 0.000 1.075 429 N HN 0.569 nan 8.380 nan 0.000 0.478 430 I N 0.696 121.161 120.570 -0.175 0.000 3.428 430 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 430 I C 0.620 176.462 176.117 -0.458 0.000 1.287 430 I CA -0.024 61.057 61.300 -0.364 0.000 1.396 430 I CB -0.095 37.539 38.000 -0.610 0.000 1.062 430 I HN 0.394 nan 8.210 nan 0.000 0.471 431 W N 0.780 122.153 121.300 0.121 0.000 2.574 431 W HA 0.393 5.053 4.660 -0.000 0.000 0.282 431 W C 0.716 177.282 176.519 0.079 0.000 1.197 431 W CA -0.253 57.146 57.345 0.091 0.000 1.376 431 W CB 0.124 29.635 29.460 0.085 0.000 1.091 431 W HN 0.087 nan 8.180 nan 0.000 0.569 432 L N 0.000 121.384 121.223 0.269 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.945 54.840 0.175 0.000 0.813 432 L CB 0.000 42.166 42.059 0.178 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502