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 1zgs_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGMISVGPWG GSGGNYWSFK ANHAITEIVI HVKDNIKSIS FKDASGDISG DATA SEQUENCE TFGGKDPREN EKGDEKKIKI HWPTEYLKSI SGSYGDYNGV LVIRSLSFIT DATA SEQUENCE NLTTYGPFGS TSGGESFSIP IADSVVVGFH GRAGYYLDAL GIFVQPVPHG DATA SEQUENCE TISFGPWGGP AGDDAFNFKV GSWIKDIIIY ADAAINSIAF KDANGHCYGK DATA SEQUENCE FGGQDPNDIG VEKKVEIDGN LEHLKSISGT YGNYKGFEVV TSLSFITNVT DATA SEQUENCE KHGPFGIASG TSFSIPIEGS LVTGFHGKSG YYLDSIGIYV KPRDVEGSIS DATA SEQUENCE IGPWGGSGGD PWSYTANEGI NQIIIYAGSN IKSVAFKDTS GLDSATFGGV DATA SEQUENCE NPKDTGEKNT VSINWPSEYL TSISGTYGQY KFKDVFTTIT SLSFTTNLAT DATA SEQUENCE YGPFGKASAT SFSIPIHNNM VVGFHGRAGD YLDAIGIFVK PD 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.538 176.600 -0.103 0.000 0.988 3 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 3 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 4 G N 3.913 112.655 108.800 -0.096 0.000 2.281 4 G HA2 0.233 4.179 3.960 -0.023 0.000 0.236 4 G HA3 0.233 4.179 3.960 -0.023 0.000 0.236 4 G C 0.122 174.973 174.900 -0.082 0.000 1.053 4 G CA 1.060 46.103 45.100 -0.094 0.000 0.874 4 G HN 0.503 nan 8.290 nan 0.000 0.450 5 M N 1.099 120.649 119.600 -0.084 0.000 2.569 5 M HA 0.626 5.093 4.480 -0.023 0.000 0.279 5 M C -1.100 175.221 176.300 0.035 0.000 1.253 5 M CA -1.057 54.222 55.300 -0.035 0.000 0.867 5 M CB 2.076 34.619 32.600 -0.096 0.000 1.727 5 M HN 0.235 nan 8.290 nan 0.000 0.467 6 I N 1.378 122.016 120.570 0.113 0.000 2.392 6 I HA 0.337 4.494 4.170 -0.023 0.000 0.295 6 I C 0.043 176.298 176.117 0.231 0.000 0.985 6 I CA -0.513 60.879 61.300 0.153 0.000 1.221 6 I CB 2.075 40.183 38.000 0.180 0.000 1.366 6 I HN 0.812 nan 8.210 nan 0.000 0.467 7 S N 5.318 121.121 115.700 0.172 0.000 2.475 7 S HA 0.537 4.994 4.470 -0.023 0.000 0.281 7 S C -0.568 174.039 174.600 0.011 0.000 1.198 7 S CA -0.569 57.669 58.200 0.064 0.000 1.063 7 S CB 0.538 63.685 63.200 -0.088 0.000 0.972 7 S HN 0.317 nan 8.310 nan 0.000 0.486 8 V N 4.939 124.878 119.914 0.041 0.000 2.555 8 V HA 0.883 4.989 4.120 -0.023 0.000 0.302 8 V C 1.037 176.949 176.094 -0.304 0.000 1.038 8 V CA 0.208 62.498 62.300 -0.017 0.000 0.887 8 V CB 0.471 32.435 31.823 0.236 0.000 0.991 8 V HN 1.311 nan 8.190 nan 0.000 0.434 9 G N 5.621 113.957 108.800 -0.774 0.000 2.499 9 G HA2 -0.103 3.844 3.960 -0.023 0.000 0.232 9 G HA3 -0.103 3.844 3.960 -0.023 0.000 0.232 9 G C -2.813 171.677 174.900 -0.683 0.000 1.251 9 G CA -0.145 44.086 45.100 -1.449 0.000 0.917 9 G HN 0.775 nan 8.290 nan 0.000 0.580 10 P HA 0.454 nan 4.420 nan 0.000 0.279 10 P C -0.624 176.096 177.300 -0.966 0.000 1.276 10 P CA -0.422 62.209 63.100 -0.782 0.000 0.801 10 P CB 0.742 32.143 31.700 -0.498 0.000 1.127 11 W N -0.912 120.075 121.300 -0.521 0.000 2.666 11 W HA 0.527 5.173 4.660 -0.023 0.000 0.334 11 W C 0.534 176.708 176.519 -0.575 0.000 1.051 11 W CA 0.339 57.276 57.345 -0.680 0.000 1.224 11 W CB 1.893 30.667 29.460 -1.143 0.000 1.405 11 W HN 0.873 nan 8.180 nan 0.000 0.513 12 G N 0.670 109.112 108.800 -0.597 0.000 2.265 12 G HA2 0.216 4.162 3.960 -0.023 0.000 0.246 12 G HA3 0.216 4.162 3.960 -0.023 0.000 0.246 12 G C -0.535 174.212 174.900 -0.256 0.000 1.299 12 G CA -0.437 44.455 45.100 -0.346 0.000 1.117 12 G HN 0.752 nan 8.290 nan 0.000 0.485 13 G N -1.254 107.516 108.800 -0.051 0.000 2.557 13 G HA2 0.638 4.584 3.960 -0.023 0.000 0.302 13 G HA3 0.638 4.584 3.960 -0.023 0.000 0.302 13 G C 1.099 175.988 174.900 -0.018 0.000 1.311 13 G CA 1.127 46.221 45.100 -0.010 0.000 1.030 13 G HN 1.894 nan 8.290 nan 0.000 0.509 14 S N -1.463 114.237 115.700 0.000 0.000 2.559 14 S HA 0.347 4.803 4.470 -0.023 0.000 0.226 14 S C 1.156 175.771 174.600 0.024 0.000 1.000 14 S CA 0.284 58.481 58.200 -0.005 0.000 0.948 14 S CB 0.225 63.414 63.200 -0.019 0.000 0.870 14 S HN 0.882 nan 8.310 nan 0.000 0.497 15 G N 0.639 109.465 108.800 0.044 0.000 2.611 15 G HA2 0.530 4.477 3.960 -0.023 0.000 0.273 15 G HA3 0.530 4.477 3.960 -0.023 0.000 0.273 15 G C 0.656 175.603 174.900 0.078 0.000 1.305 15 G CA 0.014 45.145 45.100 0.053 0.000 1.010 15 G HN 1.319 nan 8.290 nan 0.000 0.509 16 G N -0.729 108.116 108.800 0.076 0.000 2.741 16 G HA2 -0.192 3.754 3.960 -0.023 0.000 0.222 16 G HA3 -0.192 3.754 3.960 -0.023 0.000 0.222 16 G C -0.369 174.611 174.900 0.133 0.000 1.364 16 G CA -0.146 45.021 45.100 0.112 0.000 0.866 16 G HN 0.872 nan 8.290 nan 0.000 0.555 17 N N -0.577 118.234 118.700 0.185 0.000 2.361 17 N HA 0.427 5.153 4.740 -0.023 0.000 0.302 17 N C -0.419 175.265 175.510 0.289 0.000 1.074 17 N CA -0.445 52.733 53.050 0.213 0.000 0.850 17 N CB 1.863 40.471 38.487 0.203 0.000 1.228 17 N HN 0.586 nan 8.380 nan 0.000 0.491 18 Y N 2.962 123.343 120.300 0.134 0.000 2.610 18 Y HA 0.067 4.604 4.550 -0.023 0.000 0.332 18 Y C -0.193 175.833 175.900 0.210 0.000 1.201 18 Y CA 0.102 58.248 58.100 0.076 0.000 1.465 18 Y CB 0.431 38.899 38.460 0.013 0.000 1.283 18 Y HN 0.444 nan 8.280 nan 0.000 0.563 19 W N 4.350 125.217 121.300 -0.723 0.000 3.118 19 W HA 0.670 5.317 4.660 -0.022 0.000 0.328 19 W C -1.928 174.120 176.519 -0.786 0.000 1.239 19 W CA -0.913 56.113 57.345 -0.533 0.000 1.176 19 W CB 0.867 30.130 29.460 -0.330 0.000 1.433 19 W HN 0.720 nan 8.180 nan 0.000 0.562 20 S N 1.001 116.663 115.700 -0.064 0.000 2.556 20 S HA 0.797 5.253 4.470 -0.023 0.000 0.271 20 S C -1.864 173.042 174.600 0.510 0.000 1.135 20 S CA -0.653 57.609 58.200 0.104 0.000 0.858 20 S CB 2.813 66.192 63.200 0.298 0.000 1.114 20 S HN 0.656 nan 8.310 nan 0.000 0.468 21 F N 1.360 121.563 119.950 0.422 0.000 2.536 21 F HA 0.616 5.130 4.527 -0.023 0.000 0.322 21 F C -1.031 174.953 175.800 0.306 0.000 1.144 21 F CA -0.630 57.616 58.000 0.410 0.000 0.924 21 F CB 1.606 40.938 39.000 0.553 0.000 1.181 21 F HN 0.676 nan 8.300 nan 0.000 0.438 22 K N 5.859 125.922 120.400 -0.561 0.000 2.389 22 K HA 0.662 4.969 4.320 -0.023 0.000 0.261 22 K C -0.355 175.720 176.600 -0.875 0.000 1.014 22 K CA -0.772 55.157 56.287 -0.596 0.000 0.920 22 K CB 1.517 33.763 32.500 -0.424 0.000 1.149 22 K HN 0.708 nan 8.250 nan 0.000 0.444 23 A N 2.866 125.169 122.820 -0.863 0.000 2.511 23 A HA 0.035 4.341 4.320 -0.023 0.000 0.242 23 A C 0.435 177.832 177.584 -0.311 0.000 1.069 23 A CA -0.067 51.643 52.037 -0.545 0.000 0.763 23 A CB -0.010 18.901 19.000 -0.149 0.000 1.001 23 A HN 0.912 nan 8.150 nan 0.000 0.498 24 N N 0.010 118.567 118.700 -0.238 0.000 2.446 24 N HA 0.036 4.763 4.740 -0.023 0.000 0.179 24 N C -0.071 175.022 175.510 -0.695 0.000 1.054 24 N CA 0.538 53.332 53.050 -0.427 0.000 0.905 24 N CB 0.107 38.342 38.487 -0.421 0.000 0.973 24 N HN 0.785 nan 8.380 nan 0.000 0.448 25 H N -1.243 117.779 119.070 -0.080 0.000 2.985 25 H HA 0.378 4.920 4.556 -0.023 0.000 0.360 25 H C -0.656 174.536 175.328 -0.226 0.000 1.221 25 H CA -1.227 54.740 56.048 -0.135 0.000 1.121 25 H CB 1.057 30.754 29.762 -0.108 0.000 1.854 25 H HN -0.079 nan 8.280 nan 0.000 0.551 26 A N 1.479 124.097 122.820 -0.337 0.000 2.603 26 A HA 0.028 4.334 4.320 -0.023 0.000 0.235 26 A C 0.465 177.864 177.584 -0.309 0.000 1.035 26 A CA 0.171 51.869 52.037 -0.564 0.000 0.755 26 A CB -0.694 17.328 19.000 -1.630 0.000 0.954 26 A HN 0.499 nan 8.150 nan 0.000 0.511 27 I N 2.674 123.187 120.570 -0.095 0.000 2.452 27 I HA 0.087 4.244 4.170 -0.023 0.000 0.287 27 I C 1.476 177.615 176.117 0.037 0.000 1.079 27 I CA 0.743 62.091 61.300 0.079 0.000 1.387 27 I CB 0.913 39.057 38.000 0.241 0.000 1.404 27 I HN 0.881 nan 8.210 nan 0.000 0.522 28 T N 0.876 115.443 114.554 0.021 0.000 2.975 28 T HA 0.245 4.581 4.350 -0.023 0.000 0.257 28 T C 0.308 174.990 174.700 -0.030 0.000 1.003 28 T CA -0.282 61.822 62.100 0.007 0.000 0.932 28 T CB 0.351 69.212 68.868 -0.012 0.000 1.087 28 T HN 0.594 nan 8.240 nan 0.000 0.512 29 E N 0.296 120.483 120.200 -0.023 0.000 2.321 29 E HA 0.578 4.914 4.350 -0.023 0.000 0.278 29 E C -1.962 174.565 176.600 -0.122 0.000 0.902 29 E CA -0.924 55.409 56.400 -0.111 0.000 0.758 29 E CB 1.957 31.583 29.700 -0.123 0.000 1.213 29 E HN 0.241 nan 8.360 nan 0.000 0.426 30 I N 3.343 123.739 120.570 -0.290 0.000 2.406 30 I HA 0.310 4.466 4.170 -0.023 0.000 0.290 30 I C -0.780 175.044 176.117 -0.488 0.000 0.999 30 I CA -0.744 60.284 61.300 -0.453 0.000 1.124 30 I CB 1.895 39.441 38.000 -0.757 0.000 1.289 30 I HN 0.218 nan 8.210 nan 0.000 0.441 31 V N 7.058 126.673 119.914 -0.497 0.000 2.417 31 V HA 0.582 4.689 4.120 -0.023 0.000 0.291 31 V C -0.052 175.808 176.094 -0.391 0.000 1.024 31 V CA -0.573 61.483 62.300 -0.406 0.000 0.861 31 V CB 1.446 33.075 31.823 -0.324 0.000 0.985 31 V HN 0.594 nan 8.190 nan 0.000 0.436 32 I N 0.839 121.205 120.570 -0.341 0.000 2.730 32 I HA 0.624 4.781 4.170 -0.023 0.000 0.298 32 I C -0.828 175.150 176.117 -0.233 0.000 1.089 32 I CA -0.741 60.422 61.300 -0.227 0.000 1.041 32 I CB 2.510 40.396 38.000 -0.190 0.000 1.235 32 I HN 0.501 nan 8.210 nan 0.000 0.423 33 H N 4.059 123.045 119.070 -0.140 0.000 2.551 33 H HA 0.626 5.168 4.556 -0.023 0.000 0.321 33 H C -1.110 174.178 175.328 -0.067 0.000 1.028 33 H CA -0.518 55.471 56.048 -0.099 0.000 1.215 33 H CB 2.714 32.422 29.762 -0.089 0.000 1.414 33 H HN 0.506 nan 8.280 nan 0.000 0.480 34 V N 3.808 123.723 119.914 0.001 0.000 2.841 34 V HA 0.284 4.390 4.120 -0.023 0.000 0.310 34 V C -0.479 175.613 176.094 -0.003 0.000 1.090 34 V CA -0.323 61.977 62.300 0.000 0.000 0.930 34 V CB 2.558 34.390 31.823 0.016 0.000 1.014 34 V HN 0.848 nan 8.190 nan 0.000 0.425 35 K N 2.185 122.567 120.400 -0.031 0.000 2.797 35 K HA 0.377 4.683 4.320 -0.023 0.000 0.234 35 K C 0.518 177.099 176.600 -0.031 0.000 1.805 35 K CA 0.439 56.714 56.287 -0.021 0.000 1.052 35 K CB 0.589 33.080 32.500 -0.015 0.000 2.129 35 K HN 0.690 nan 8.250 nan 0.000 0.412 36 D N 0.118 120.459 120.400 -0.099 0.000 2.470 36 D HA 0.082 4.708 4.640 -0.023 0.000 0.238 36 D C -0.186 176.016 176.300 -0.163 0.000 1.054 36 D CA 0.369 54.322 54.000 -0.079 0.000 0.896 36 D CB 0.425 41.239 40.800 0.024 0.000 1.118 36 D HN 0.404 nan 8.370 nan 0.000 0.497 37 N N -0.423 118.065 118.700 -0.354 0.000 2.701 37 N HA 0.338 5.065 4.740 -0.023 0.000 0.290 37 N C -0.829 174.557 175.510 -0.207 0.000 1.338 37 N CA -0.746 52.105 53.050 -0.332 0.000 0.799 37 N CB 1.717 39.801 38.487 -0.671 0.000 1.491 37 N HN -0.328 nan 8.380 nan 0.000 0.540 38 I N 1.830 122.348 120.570 -0.087 0.000 2.291 38 I HA 0.120 4.276 4.170 -0.023 0.000 0.292 38 I C 0.833 176.972 176.117 0.037 0.000 1.064 38 I CA -0.406 60.902 61.300 0.012 0.000 1.269 38 I CB 0.919 38.980 38.000 0.101 0.000 1.418 38 I HN 0.684 nan 8.210 nan 0.000 0.485 39 K N 3.858 124.285 120.400 0.044 0.000 2.097 39 K HA -0.014 4.293 4.320 -0.023 0.000 0.205 39 K C 0.783 177.464 176.600 0.135 0.000 1.050 39 K CA 0.647 57.024 56.287 0.150 0.000 0.938 39 K CB 0.018 32.591 32.500 0.121 0.000 0.718 39 K HN 0.749 nan 8.250 nan 0.000 0.442 40 S N -1.084 114.657 115.700 0.068 0.000 2.595 40 S HA 0.610 5.066 4.470 -0.023 0.000 0.270 40 S C -1.250 173.316 174.600 -0.056 0.000 1.145 40 S CA -1.062 57.131 58.200 -0.012 0.000 0.825 40 S CB 1.234 64.367 63.200 -0.111 0.000 1.107 40 S HN 0.107 nan 8.310 nan 0.000 0.461 41 I N 1.564 122.033 120.570 -0.167 0.000 2.827 41 I HA 0.752 4.908 4.170 -0.023 0.000 0.298 41 I C -0.996 174.778 176.117 -0.571 0.000 1.235 41 I CA -0.102 60.998 61.300 -0.334 0.000 1.021 41 I CB 2.126 39.986 38.000 -0.233 0.000 1.259 41 I HN 1.238 nan 8.210 nan 0.000 0.427 42 S N 4.390 119.578 115.700 -0.853 0.000 2.671 42 S HA 0.770 5.226 4.470 -0.023 0.000 0.277 42 S C -1.346 172.462 174.600 -1.320 0.000 1.165 42 S CA -0.646 56.968 58.200 -0.976 0.000 0.822 42 S CB 1.886 64.724 63.200 -0.604 0.000 1.150 42 S HN 0.427 nan 8.310 nan 0.000 0.479 43 F N -0.018 119.734 119.950 -0.330 0.000 2.613 43 F HA 0.787 5.300 4.527 -0.023 0.000 0.314 43 F C -0.082 175.581 175.800 -0.228 0.000 1.075 43 F CA -0.787 57.059 58.000 -0.258 0.000 0.945 43 F CB 2.169 41.089 39.000 -0.133 0.000 1.310 43 F HN 0.760 nan 8.300 nan 0.000 0.467 44 K N 1.003 121.458 120.400 0.091 0.000 2.464 44 K HA 0.432 4.738 4.320 -0.023 0.000 0.253 44 K C -1.796 174.876 176.600 0.119 0.000 0.933 44 K CA -0.747 55.575 56.287 0.058 0.000 0.801 44 K CB 1.900 34.384 32.500 -0.026 0.000 1.271 44 K HN 0.749 nan 8.250 nan 0.000 0.430 45 D N 1.946 122.427 120.400 0.135 0.000 2.440 45 D HA 0.288 4.915 4.640 -0.023 0.000 0.258 45 D C 0.810 177.099 176.300 -0.019 0.000 1.092 45 D CA -0.446 53.609 54.000 0.093 0.000 1.016 45 D CB 1.055 41.977 40.800 0.203 0.000 1.141 45 D HN 0.439 nan 8.370 nan 0.000 0.552 46 A N -0.058 122.688 122.820 -0.125 0.000 2.032 46 A HA -0.116 4.190 4.320 -0.023 0.000 0.221 46 A C 1.699 179.206 177.584 -0.129 0.000 1.165 46 A CA 2.094 54.034 52.037 -0.161 0.000 0.645 46 A CB -0.933 17.879 19.000 -0.313 0.000 0.807 46 A HN 0.654 nan 8.150 nan 0.000 0.453 47 S N -2.728 112.832 115.700 -0.234 0.000 2.575 47 S HA 0.452 4.909 4.470 -0.023 0.000 0.237 47 S C 1.172 175.702 174.600 -0.116 0.000 0.975 47 S CA 0.845 58.893 58.200 -0.254 0.000 0.960 47 S CB -0.093 62.764 63.200 -0.572 0.000 0.822 47 S HN 1.879 nan 8.310 nan 0.000 0.472 48 G N 0.982 109.750 108.800 -0.053 0.000 2.176 48 G HA2 -0.215 3.731 3.960 -0.023 0.000 0.253 48 G HA3 -0.215 3.731 3.960 -0.023 0.000 0.253 48 G C -0.452 174.455 174.900 0.013 0.000 0.979 48 G CA -0.037 45.051 45.100 -0.020 0.000 0.641 48 G HN 0.568 nan 8.290 nan 0.000 0.530 49 D N 0.893 121.330 120.400 0.061 0.000 2.414 49 D HA 0.515 5.141 4.640 -0.023 0.000 0.242 49 D C 1.172 177.531 176.300 0.099 0.000 1.129 49 D CA 0.516 54.585 54.000 0.116 0.000 0.885 49 D CB 0.919 41.857 40.800 0.230 0.000 1.198 49 D HN 0.796 nan 8.370 nan 0.000 0.437 50 I N -1.927 118.669 120.570 0.043 0.000 2.693 50 I HA 0.544 4.700 4.170 -0.023 0.000 0.303 50 I C 0.257 176.289 176.117 -0.141 0.000 1.025 50 I CA -1.027 60.236 61.300 -0.061 0.000 1.086 50 I CB 1.956 39.892 38.000 -0.108 0.000 1.268 50 I HN 0.231 nan 8.210 nan 0.000 0.440 51 S N 2.956 118.396 115.700 -0.433 0.000 2.645 51 S HA 0.664 5.120 4.470 -0.023 0.000 0.266 51 S C 0.534 174.891 174.600 -0.406 0.000 1.258 51 S CA -0.228 57.636 58.200 -0.559 0.000 0.990 51 S CB 1.090 63.747 63.200 -0.906 0.000 0.967 51 S HN 1.078 nan 8.310 nan 0.000 0.556 52 G N 0.076 108.613 108.800 -0.438 0.000 2.683 52 G HA2 0.404 4.350 3.960 -0.023 0.000 0.260 52 G HA3 0.404 4.350 3.960 -0.023 0.000 0.260 52 G C -0.397 173.898 174.900 -1.008 0.000 1.238 52 G CA -0.576 44.145 45.100 -0.633 0.000 0.934 52 G HN 0.780 nan 8.290 nan 0.000 0.534 53 T N 0.829 114.904 114.554 -0.798 0.000 2.761 53 T HA 0.356 4.693 4.350 -0.023 0.000 0.296 53 T C -0.591 173.557 174.700 -0.921 0.000 0.934 53 T CA 0.337 61.984 62.100 -0.755 0.000 1.091 53 T CB 0.058 68.653 68.868 -0.454 0.000 0.896 53 T HN 0.220 nan 8.240 nan 0.000 0.515 54 F N 2.586 122.213 119.950 -0.539 0.000 2.404 54 F HA 0.594 5.108 4.527 -0.023 0.000 0.354 54 F C 1.269 176.834 175.800 -0.391 0.000 1.122 54 F CA -0.172 57.430 58.000 -0.664 0.000 1.080 54 F CB 0.990 39.092 39.000 -1.498 0.000 1.131 54 F HN 0.916 nan 8.300 nan 0.000 0.471 55 G N 1.390 110.122 108.800 -0.113 0.000 2.545 55 G HA2 0.291 4.237 3.960 -0.023 0.000 0.216 55 G HA3 0.291 4.237 3.960 -0.023 0.000 0.216 55 G C 0.451 175.292 174.900 -0.099 0.000 1.314 55 G CA -0.155 44.926 45.100 -0.032 0.000 0.906 55 G HN 1.749 nan 8.290 nan 0.000 0.563 56 G N -1.233 107.530 108.800 -0.062 0.000 2.246 56 G HA2 -0.174 3.772 3.960 -0.023 0.000 0.273 56 G HA3 -0.174 3.772 3.960 -0.023 0.000 0.273 56 G C 0.556 175.340 174.900 -0.193 0.000 1.055 56 G CA 1.505 46.525 45.100 -0.134 0.000 0.851 56 G HN 1.151 nan 8.290 nan 0.000 0.500 57 K N -0.343 119.928 120.400 -0.215 0.000 2.397 57 K HA 0.091 4.397 4.320 -0.023 0.000 0.202 57 K C 0.473 176.674 176.600 -0.666 0.000 1.022 57 K CA -0.412 55.696 56.287 -0.300 0.000 1.141 57 K CB 0.386 32.803 32.500 -0.138 0.000 0.857 57 K HN 0.353 nan 8.250 nan 0.000 0.514 58 D N 2.022 121.986 120.400 -0.726 0.000 2.434 58 D HA -0.008 4.618 4.640 -0.023 0.000 0.252 58 D C -1.473 174.538 176.300 -0.482 0.000 1.185 58 D CA -1.450 52.004 54.000 -0.909 0.000 0.886 58 D CB 1.398 41.995 40.800 -0.337 0.000 1.148 58 D HN 0.008 nan 8.370 nan 0.000 0.483 59 P HA -0.099 nan 4.420 nan 0.000 0.218 59 P C 0.065 177.292 177.300 -0.122 0.000 1.149 59 P CA 0.674 63.649 63.100 -0.209 0.000 0.817 59 P CB 0.214 31.829 31.700 -0.141 0.000 0.785 60 R N 1.448 121.892 120.500 -0.093 0.000 2.404 60 R HA 0.007 4.333 4.340 -0.023 0.000 0.315 60 R C 1.784 178.074 176.300 -0.016 0.000 1.032 60 R CA 0.092 56.179 56.100 -0.022 0.000 0.992 60 R CB -0.114 30.204 30.300 0.031 0.000 0.959 60 R HN 0.391 nan 8.270 nan 0.000 0.428 61 E N 2.733 122.924 120.200 -0.015 0.000 2.265 61 E HA -0.288 4.048 4.350 -0.023 0.000 0.196 61 E C 0.747 177.354 176.600 0.011 0.000 0.996 61 E CA 1.671 58.063 56.400 -0.013 0.000 0.832 61 E CB -0.145 29.546 29.700 -0.014 0.000 0.756 61 E HN 0.753 nan 8.360 nan 0.000 0.491 62 N N 0.328 119.044 118.700 0.027 0.000 2.501 62 N HA -0.109 4.617 4.740 -0.023 0.000 0.195 62 N C 1.224 176.775 175.510 0.070 0.000 1.213 62 N CA 0.421 53.497 53.050 0.044 0.000 0.864 62 N CB 0.319 38.833 38.487 0.045 0.000 0.999 62 N HN 0.062 nan 8.380 nan 0.000 0.454 63 E N 0.257 120.500 120.200 0.072 0.000 2.601 63 E HA 0.051 4.388 4.350 -0.023 0.000 0.219 63 E C 1.370 178.022 176.600 0.087 0.000 0.964 63 E CA -0.050 56.423 56.400 0.121 0.000 1.050 63 E CB 0.223 30.033 29.700 0.185 0.000 1.068 63 E HN 0.526 nan 8.360 nan 0.000 0.496 64 K N -0.281 120.140 120.400 0.034 0.000 2.103 64 K HA 0.009 4.315 4.320 -0.023 0.000 0.207 64 K C 0.986 177.630 176.600 0.073 0.000 1.048 64 K CA 1.054 57.343 56.287 0.002 0.000 0.930 64 K CB -0.496 31.997 32.500 -0.012 0.000 0.716 64 K HN 0.083 nan 8.250 nan 0.000 0.444 65 G N 1.310 110.163 108.800 0.089 0.000 2.755 65 G HA2 -0.160 3.786 3.960 -0.023 0.000 0.686 65 G HA3 -0.160 3.786 3.960 -0.023 0.000 0.686 65 G C -1.488 173.479 174.900 0.113 0.000 1.427 65 G CA -0.298 44.859 45.100 0.094 0.000 0.873 65 G HN 0.373 nan 8.290 nan 0.000 0.580 66 D N 0.667 121.081 120.400 0.022 0.000 2.302 66 D HA 0.327 4.953 4.640 -0.023 0.000 0.248 66 D C 0.710 176.879 176.300 -0.218 0.000 1.094 66 D CA 0.100 54.069 54.000 -0.052 0.000 0.897 66 D CB 1.544 42.323 40.800 -0.036 0.000 1.200 66 D HN 0.585 nan 8.370 nan 0.000 0.429 67 E N 1.489 121.480 120.200 -0.348 0.000 2.259 67 E HA 0.173 4.509 4.350 -0.023 0.000 0.281 67 E C -0.926 175.475 176.600 -0.332 0.000 1.037 67 E CA -0.408 55.651 56.400 -0.567 0.000 0.854 67 E CB 0.614 29.964 29.700 -0.584 0.000 1.051 67 E HN 0.085 nan 8.360 nan 0.000 0.409 68 K N 2.972 123.157 120.400 -0.358 0.000 2.378 68 K HA 0.346 4.652 4.320 -0.023 0.000 0.252 68 K C -1.179 175.205 176.600 -0.360 0.000 0.931 68 K CA -0.570 55.531 56.287 -0.311 0.000 0.794 68 K CB 1.731 34.012 32.500 -0.365 0.000 1.181 68 K HN 0.224 nan 8.250 nan 0.000 0.425 69 K N 3.188 123.419 120.400 -0.280 0.000 2.367 69 K HA 0.397 4.703 4.320 -0.023 0.000 0.263 69 K C -0.834 175.597 176.600 -0.282 0.000 1.000 69 K CA -0.720 55.399 56.287 -0.279 0.000 0.891 69 K CB 0.951 33.328 32.500 -0.205 0.000 1.117 69 K HN 0.348 nan 8.250 nan 0.000 0.443 70 I N 4.227 124.576 120.570 -0.369 0.000 2.304 70 I HA 0.134 4.291 4.170 -0.023 0.000 0.291 70 I C -0.017 175.858 176.117 -0.403 0.000 1.018 70 I CA -0.389 60.673 61.300 -0.397 0.000 1.260 70 I CB 0.651 38.396 38.000 -0.426 0.000 1.390 70 I HN 0.131 nan 8.210 nan 0.000 0.475 71 K N 6.583 126.721 120.400 -0.437 0.000 2.185 71 K HA 0.531 4.837 4.320 -0.023 0.000 0.269 71 K C -0.627 175.677 176.600 -0.494 0.000 0.987 71 K CA -0.636 55.407 56.287 -0.406 0.000 0.865 71 K CB 1.906 34.164 32.500 -0.403 0.000 1.090 71 K HN 0.333 nan 8.250 nan 0.000 0.450 72 I N 4.024 124.428 120.570 -0.277 0.000 2.330 72 I HA 0.121 4.278 4.170 -0.023 0.000 0.289 72 I C 0.779 176.883 176.117 -0.022 0.000 1.001 72 I CA -0.554 60.714 61.300 -0.054 0.000 1.193 72 I CB 0.641 38.710 38.000 0.115 0.000 1.345 72 I HN 0.407 nan 8.210 nan 0.000 0.461 73 H N 5.408 124.599 119.070 0.202 0.000 3.268 73 H HA -0.028 4.514 4.556 -0.023 0.000 0.213 73 H C 0.269 175.734 175.328 0.228 0.000 1.858 73 H CA -0.176 55.984 56.048 0.187 0.000 1.386 73 H CB 0.019 29.867 29.762 0.143 0.000 1.734 73 H HN 0.598 nan 8.280 nan 0.000 0.612 74 W N 4.400 125.781 121.300 0.135 0.000 2.193 74 W HA 0.030 4.676 4.660 -0.023 0.000 0.338 74 W C -1.763 174.824 176.519 0.112 0.000 1.310 74 W CA -1.293 56.133 57.345 0.134 0.000 1.243 74 W CB 0.916 30.441 29.460 0.107 0.000 1.165 74 W HN 0.305 nan 8.180 nan 0.000 0.566 75 P HA -0.019 nan 4.420 nan 0.000 0.264 75 P C 1.309 178.259 177.300 -0.584 0.000 1.259 75 P CA 0.653 62.874 63.100 -1.464 0.000 0.841 75 P CB 0.282 31.125 31.700 -1.429 0.000 1.232 76 T N -1.060 113.375 114.554 -0.198 0.000 2.951 76 T HA -0.062 4.274 4.350 -0.023 0.000 0.268 76 T C 0.605 175.365 174.700 0.100 0.000 1.073 76 T CA 0.647 62.723 62.100 -0.040 0.000 1.134 76 T CB -0.174 68.689 68.868 -0.009 0.000 0.884 76 T HN 0.165 nan 8.240 nan 0.000 0.479 77 E N 0.044 120.361 120.200 0.195 0.000 2.183 77 E HA 0.493 4.829 4.350 -0.023 0.000 0.271 77 E C -1.420 175.443 176.600 0.439 0.000 0.919 77 E CA -1.131 55.429 56.400 0.266 0.000 0.781 77 E CB 1.058 30.951 29.700 0.320 0.000 1.140 77 E HN 0.558 nan 8.360 nan 0.000 0.402 78 Y N 1.582 122.067 120.300 0.307 0.000 2.553 78 Y HA 0.472 5.008 4.550 -0.023 0.000 0.347 78 Y C -1.365 174.708 175.900 0.287 0.000 1.019 78 Y CA -1.340 56.985 58.100 0.374 0.000 1.032 78 Y CB 0.840 39.550 38.460 0.417 0.000 1.284 78 Y HN 0.361 nan 8.280 nan 0.000 0.466 79 L N 4.200 125.634 121.223 0.352 0.000 2.410 79 L HA 0.243 4.570 4.340 -0.023 0.000 0.273 79 L C 0.876 177.903 176.870 0.262 0.000 1.152 79 L CA 0.126 55.127 54.840 0.268 0.000 0.855 79 L CB 1.245 43.496 42.059 0.321 0.000 1.129 79 L HN 1.047 nan 8.230 nan 0.000 0.463 80 K N 1.178 121.663 120.400 0.140 0.000 2.424 80 K HA 0.231 4.537 4.320 -0.023 0.000 0.198 80 K C 0.493 177.182 176.600 0.149 0.000 1.190 80 K CA -0.195 56.184 56.287 0.153 0.000 0.935 80 K CB 0.926 33.447 32.500 0.036 0.000 1.087 80 K HN 0.440 nan 8.250 nan 0.000 0.524 81 S N -0.133 115.665 115.700 0.164 0.000 2.672 81 S HA 0.612 5.068 4.470 -0.023 0.000 0.271 81 S C -1.627 173.107 174.600 0.224 0.000 1.171 81 S CA -0.797 57.507 58.200 0.174 0.000 0.817 81 S CB 0.983 64.256 63.200 0.122 0.000 1.150 81 S HN 0.370 nan 8.310 nan 0.000 0.478 82 I N -0.247 120.445 120.570 0.203 0.000 3.264 82 I HA 0.952 5.108 4.170 -0.023 0.000 0.315 82 I C -0.622 175.475 176.117 -0.034 0.000 1.154 82 I CA -0.809 60.579 61.300 0.147 0.000 0.962 82 I CB 1.940 40.121 38.000 0.302 0.000 1.265 82 I HN 0.774 nan 8.210 nan 0.000 0.463 83 S N 0.521 116.076 115.700 -0.241 0.000 2.688 83 S HA 1.036 5.492 4.470 -0.023 0.000 0.275 83 S C -0.404 173.656 174.600 -0.899 0.000 1.175 83 S CA -0.143 57.665 58.200 -0.654 0.000 0.818 83 S CB 1.400 64.313 63.200 -0.479 0.000 1.157 83 S HN 1.873 nan 8.310 nan 0.000 0.482 84 G N 0.180 108.123 108.800 -1.428 0.000 2.404 84 G HA2 0.547 4.494 3.960 -0.023 0.000 0.253 84 G HA3 0.547 4.494 3.960 -0.023 0.000 0.253 84 G C -1.060 173.438 174.900 -0.671 0.000 1.253 84 G CA 0.066 44.700 45.100 -0.776 0.000 0.917 84 G HN 2.113 nan 8.290 nan 0.000 0.480 85 S N -1.213 114.451 115.700 -0.059 0.000 2.537 85 S HA 0.788 5.245 4.470 -0.023 0.000 0.270 85 S C -1.148 173.620 174.600 0.280 0.000 1.142 85 S CA -0.550 57.688 58.200 0.064 0.000 0.870 85 S CB 1.629 64.774 63.200 -0.093 0.000 1.112 85 S HN 1.985 nan 8.310 nan 0.000 0.466 86 Y N -0.456 119.998 120.300 0.256 0.000 2.524 86 Y HA 1.002 5.538 4.550 -0.023 0.000 0.344 86 Y C 0.233 176.220 175.900 0.144 0.000 1.012 86 Y CA -0.520 57.701 58.100 0.201 0.000 1.068 86 Y CB 1.388 39.974 38.460 0.210 0.000 1.249 86 Y HN 1.213 nan 8.280 nan 0.000 0.468 87 G N 0.872 109.813 108.800 0.235 0.000 2.427 87 G HA2 0.250 4.196 3.960 -0.023 0.000 0.306 87 G HA3 0.250 4.196 3.960 -0.023 0.000 0.306 87 G C -2.131 172.882 174.900 0.189 0.000 1.280 87 G CA -1.138 44.062 45.100 0.167 0.000 0.837 87 G HN 0.690 nan 8.290 nan 0.000 0.482 88 D N -0.813 119.675 120.400 0.148 0.000 2.382 88 D HA 0.526 5.153 4.640 -0.023 0.000 0.245 88 D C -1.123 175.293 176.300 0.193 0.000 1.120 88 D CA 0.787 54.875 54.000 0.147 0.000 0.890 88 D CB 0.684 41.539 40.800 0.092 0.000 1.201 88 D HN 0.466 nan 8.370 nan 0.000 0.433 89 Y N 2.882 123.206 120.300 0.039 0.000 2.323 89 Y HA 0.193 4.729 4.550 -0.023 0.000 0.322 89 Y C -0.734 175.179 175.900 0.021 0.000 1.133 89 Y CA -0.975 57.123 58.100 -0.003 0.000 1.093 89 Y CB 0.602 39.017 38.460 -0.076 0.000 1.203 89 Y HN 0.431 nan 8.280 nan 0.000 0.427 90 N N 4.113 122.442 118.700 -0.618 0.000 2.721 90 N HA -0.199 4.527 4.740 -0.023 0.000 0.249 90 N C 0.924 176.380 175.510 -0.091 0.000 1.072 90 N CA 2.072 54.905 53.050 -0.362 0.000 0.710 90 N CB -1.203 37.087 38.487 -0.328 0.000 0.993 90 N HN 1.608 nan 8.380 nan 0.000 0.547 91 G N -3.190 105.586 108.800 -0.041 0.000 2.148 91 G HA2 -0.279 3.667 3.960 -0.023 0.000 0.254 91 G HA3 -0.279 3.667 3.960 -0.023 0.000 0.254 91 G C -0.100 174.838 174.900 0.063 0.000 0.981 91 G CA 0.369 45.478 45.100 0.016 0.000 0.670 91 G HN 0.581 nan 8.290 nan 0.000 0.528 92 V N 1.232 121.215 119.914 0.115 0.000 2.540 92 V HA 0.544 4.650 4.120 -0.023 0.000 0.302 92 V C 0.755 176.961 176.094 0.186 0.000 1.035 92 V CA -0.959 61.436 62.300 0.159 0.000 0.873 92 V CB 2.050 34.016 31.823 0.237 0.000 0.992 92 V HN 0.304 nan 8.190 nan 0.000 0.428 93 L N 5.127 126.446 121.223 0.159 0.000 2.433 93 L HA 0.521 4.847 4.340 -0.023 0.000 0.275 93 L C -0.627 176.363 176.870 0.200 0.000 1.128 93 L CA 0.473 55.421 54.840 0.181 0.000 0.875 93 L CB 1.068 43.215 42.059 0.146 0.000 1.171 93 L HN 0.519 nan 8.230 nan 0.000 0.463 94 V N 5.286 125.344 119.914 0.239 0.000 3.178 94 V HA 0.347 4.453 4.120 -0.023 0.000 0.302 94 V C -0.231 176.018 176.094 0.258 0.000 1.262 94 V CA -0.844 61.597 62.300 0.236 0.000 1.030 94 V CB 2.941 34.909 31.823 0.242 0.000 1.074 94 V HN 0.394 nan 8.190 nan 0.000 0.438 95 I N 3.330 124.048 120.570 0.247 0.000 2.598 95 I HA 0.235 4.391 4.170 -0.023 0.000 0.284 95 I C 1.235 177.458 176.117 0.177 0.000 1.140 95 I CA 0.736 62.201 61.300 0.276 0.000 1.420 95 I CB 0.754 38.921 38.000 0.279 0.000 1.387 95 I HN 0.721 nan 8.210 nan 0.000 0.553 96 R N 3.269 123.870 120.500 0.168 0.000 2.164 96 R HA 0.104 4.430 4.340 -0.023 0.000 0.198 96 R C 0.362 176.699 176.300 0.062 0.000 1.028 96 R CA 0.326 56.468 56.100 0.070 0.000 1.083 96 R CB 0.334 30.670 30.300 0.060 0.000 1.026 96 R HN 0.769 nan 8.270 nan 0.000 0.514 97 S N 0.039 115.786 115.700 0.079 0.000 2.599 97 S HA 0.689 5.145 4.470 -0.023 0.000 0.287 97 S C -0.716 173.909 174.600 0.042 0.000 1.105 97 S CA -0.875 57.354 58.200 0.048 0.000 0.899 97 S CB 2.096 65.284 63.200 -0.019 0.000 1.100 97 S HN 0.036 nan 8.310 nan 0.000 0.482 98 L N 1.069 122.306 121.223 0.023 0.000 2.472 98 L HA 0.654 4.980 4.340 -0.023 0.000 0.260 98 L C -0.764 175.978 176.870 -0.213 0.000 0.963 98 L CA -0.537 54.238 54.840 -0.109 0.000 0.829 98 L CB 2.600 44.618 42.059 -0.068 0.000 1.348 98 L HN 0.773 nan 8.230 nan 0.000 0.408 99 S N 1.008 116.447 115.700 -0.434 0.000 2.568 99 S HA 0.768 5.225 4.470 -0.023 0.000 0.293 99 S C -1.248 173.015 174.600 -0.562 0.000 1.089 99 S CA -0.434 57.551 58.200 -0.358 0.000 0.945 99 S CB 1.684 64.752 63.200 -0.220 0.000 1.077 99 S HN 0.305 nan 8.310 nan 0.000 0.485 100 F N 1.823 121.953 119.950 0.300 0.000 2.460 100 F HA 0.551 5.064 4.527 -0.023 0.000 0.341 100 F C -0.144 175.814 175.800 0.264 0.000 1.130 100 F CA -0.674 57.527 58.000 0.335 0.000 0.962 100 F CB 0.794 40.047 39.000 0.422 0.000 1.171 100 F HN 0.276 nan 8.300 nan 0.000 0.436 101 I N 2.666 123.419 120.570 0.304 0.000 2.359 101 I HA 0.444 4.601 4.170 -0.023 0.000 0.294 101 I C 0.230 176.431 176.117 0.141 0.000 0.987 101 I CA -0.183 61.208 61.300 0.150 0.000 1.225 101 I CB 1.800 39.837 38.000 0.063 0.000 1.366 101 I HN 0.544 nan 8.210 nan 0.000 0.466 102 T N 2.908 117.499 114.554 0.063 0.000 2.883 102 T HA 0.193 4.529 4.350 -0.023 0.000 0.284 102 T C 1.088 175.697 174.700 -0.151 0.000 1.041 102 T CA -0.669 61.429 62.100 -0.003 0.000 1.007 102 T CB 1.152 70.107 68.868 0.145 0.000 1.220 102 T HN 0.737 nan 8.240 nan 0.000 0.552 103 N N 1.045 119.546 118.700 -0.332 0.000 2.512 103 N HA -0.001 4.725 4.740 -0.023 0.000 0.183 103 N C 1.334 176.776 175.510 -0.113 0.000 1.073 103 N CA 0.995 53.883 53.050 -0.270 0.000 0.911 103 N CB -0.182 38.087 38.487 -0.364 0.000 0.964 103 N HN 0.469 nan 8.380 nan 0.000 0.447 104 L N -1.716 119.461 121.223 -0.077 0.000 2.609 104 L HA 0.273 4.599 4.340 -0.023 0.000 0.230 104 L C 0.738 177.559 176.870 -0.083 0.000 1.064 104 L CA 0.201 55.012 54.840 -0.048 0.000 0.873 104 L CB 0.467 42.524 42.059 -0.004 0.000 1.139 104 L HN 0.156 nan 8.230 nan 0.000 0.490 105 T N -1.757 112.724 114.554 -0.121 0.000 2.663 105 T HA 0.274 4.610 4.350 -0.023 0.000 0.305 105 T C -1.445 173.096 174.700 -0.265 0.000 1.660 105 T CA -0.329 61.641 62.100 -0.216 0.000 0.976 105 T CB 1.816 70.496 68.868 -0.314 0.000 1.705 105 T HN -0.177 nan 8.240 nan 0.000 0.494 106 T N 2.416 116.782 114.554 -0.314 0.000 2.807 106 T HA 0.624 4.961 4.350 -0.023 0.000 0.279 106 T C -1.448 173.048 174.700 -0.341 0.000 0.993 106 T CA -0.217 61.748 62.100 -0.224 0.000 0.970 106 T CB 0.431 69.220 68.868 -0.131 0.000 0.950 106 T HN 0.427 nan 8.240 nan 0.000 0.441 107 Y N 1.861 122.272 120.300 0.184 0.000 2.335 107 Y HA 0.618 5.155 4.550 -0.023 0.000 0.339 107 Y C 1.070 177.052 175.900 0.138 0.000 0.987 107 Y CA 0.046 58.294 58.100 0.248 0.000 1.140 107 Y CB 1.424 40.177 38.460 0.489 0.000 1.173 107 Y HN 1.076 nan 8.280 nan 0.000 0.486 108 G N 3.266 111.923 108.800 -0.238 0.000 2.316 108 G HA2 0.052 3.999 3.960 -0.023 0.000 0.349 108 G HA3 0.052 3.999 3.960 -0.023 0.000 0.349 108 G C -3.171 171.449 174.900 -0.466 0.000 1.274 108 G CA -1.481 43.141 45.100 -0.797 0.000 1.018 108 G HN 0.403 nan 8.290 nan 0.000 0.486 109 P HA 0.686 nan 4.420 nan 0.000 0.277 109 P C -0.958 176.057 177.300 -0.474 0.000 1.240 109 P CA -0.211 62.674 63.100 -0.359 0.000 0.798 109 P CB 0.364 31.941 31.700 -0.205 0.000 0.979 110 F N 0.595 120.543 119.950 -0.004 0.000 2.508 110 F HA 0.650 5.163 4.527 -0.023 0.000 0.325 110 F C 1.104 176.903 175.800 -0.001 0.000 1.090 110 F CA 0.110 58.123 58.000 0.022 0.000 0.945 110 F CB 1.941 40.987 39.000 0.076 0.000 1.156 110 F HN 0.687 nan 8.300 nan 0.000 0.463 111 G N 0.982 109.889 108.800 0.177 0.000 2.710 111 G HA2 -0.061 3.885 3.960 -0.023 0.000 0.668 111 G HA3 -0.061 3.885 3.960 -0.023 0.000 0.668 111 G C -0.719 174.198 174.900 0.028 0.000 1.320 111 G CA -0.637 44.510 45.100 0.077 0.000 0.860 111 G HN 0.884 nan 8.290 nan 0.000 0.538 112 S N -0.893 114.813 115.700 0.009 0.000 2.548 112 S HA 0.555 5.012 4.470 -0.023 0.000 0.277 112 S C 1.401 175.994 174.600 -0.012 0.000 1.315 112 S CA 0.946 59.147 58.200 0.001 0.000 1.050 112 S CB 0.491 63.697 63.200 0.011 0.000 0.918 112 S HN 2.003 nan 8.310 nan 0.000 0.497 113 T N 1.524 116.062 114.554 -0.026 0.000 3.258 113 T HA 0.439 4.775 4.350 -0.023 0.000 0.259 113 T C -0.335 174.343 174.700 -0.037 0.000 0.963 113 T CA -0.647 61.427 62.100 -0.044 0.000 0.919 113 T CB -0.479 68.351 68.868 -0.063 0.000 1.110 113 T HN 0.372 nan 8.240 nan 0.000 0.550 114 S N 0.283 115.971 115.700 -0.020 0.000 2.547 114 S HA 0.694 5.150 4.470 -0.023 0.000 0.281 114 S C 0.734 175.331 174.600 -0.005 0.000 1.118 114 S CA -0.428 57.763 58.200 -0.015 0.000 0.947 114 S CB 1.501 64.697 63.200 -0.006 0.000 1.053 114 S HN 0.955 nan 8.310 nan 0.000 0.482 115 G N 1.042 109.836 108.800 -0.011 0.000 2.204 115 G HA2 0.050 3.997 3.960 -0.023 0.000 0.244 115 G HA3 0.050 3.997 3.960 -0.023 0.000 0.244 115 G C 0.220 175.117 174.900 -0.006 0.000 1.062 115 G CA 0.020 45.120 45.100 0.000 0.000 0.798 115 G HN 1.157 nan 8.290 nan 0.000 0.496 116 G N -1.491 107.282 108.800 -0.044 0.000 3.252 116 G HA2 0.772 4.718 3.960 -0.023 0.000 0.181 116 G HA3 0.772 4.718 3.960 -0.023 0.000 0.181 116 G C -0.916 173.882 174.900 -0.169 0.000 1.187 116 G CA 0.068 45.109 45.100 -0.099 0.000 0.886 116 G HN 0.444 nan 8.290 nan 0.000 0.615 117 E N 0.032 120.046 120.200 -0.310 0.000 2.415 117 E HA 0.315 4.651 4.350 -0.023 0.000 0.302 117 E C -0.884 175.458 176.600 -0.430 0.000 0.907 117 E CA -0.292 55.881 56.400 -0.379 0.000 0.798 117 E CB 1.650 31.023 29.700 -0.545 0.000 1.315 117 E HN 0.598 nan 8.360 nan 0.000 0.396 118 S N 2.330 117.902 115.700 -0.212 0.000 2.646 118 S HA 0.783 5.239 4.470 -0.023 0.000 0.276 118 S C -0.068 174.506 174.600 -0.042 0.000 1.222 118 S CA -0.733 57.361 58.200 -0.178 0.000 1.014 118 S CB 0.755 63.832 63.200 -0.205 0.000 0.991 118 S HN 0.390 nan 8.310 nan 0.000 0.533 119 F N -0.965 118.874 119.950 -0.186 0.000 2.588 119 F HA 0.899 5.412 4.527 -0.023 0.000 0.314 119 F C -0.408 175.173 175.800 -0.365 0.000 1.069 119 F CA -0.781 57.035 58.000 -0.308 0.000 0.931 119 F CB 1.523 40.113 39.000 -0.684 0.000 1.260 119 F HN 0.871 nan 8.300 nan 0.000 0.465 120 S N 1.769 117.363 115.700 -0.176 0.000 2.656 120 S HA 0.844 5.300 4.470 -0.023 0.000 0.273 120 S C -1.499 173.113 174.600 0.020 0.000 1.168 120 S CA -0.969 57.126 58.200 -0.176 0.000 0.817 120 S CB 1.782 64.905 63.200 -0.128 0.000 1.146 120 S HN 0.809 nan 8.310 nan 0.000 0.475 121 I N 1.378 121.995 120.570 0.078 0.000 2.497 121 I HA 0.381 4.537 4.170 -0.023 0.000 0.284 121 I C -2.673 173.572 176.117 0.214 0.000 1.060 121 I CA -2.054 59.396 61.300 0.251 0.000 1.071 121 I CB 2.472 40.673 38.000 0.336 0.000 1.216 121 I HN 0.462 nan 8.210 nan 0.000 0.442 122 P HA 0.323 nan 4.420 nan 0.000 0.231 122 P C -0.429 176.906 177.300 0.059 0.000 1.811 122 P CA 0.176 63.322 63.100 0.076 0.000 1.051 122 P CB 0.418 32.087 31.700 -0.051 0.000 1.951 123 I N 0.911 121.487 120.570 0.009 0.000 2.648 123 I HA 0.738 4.895 4.170 -0.023 0.000 0.304 123 I C -0.808 175.193 176.117 -0.193 0.000 1.009 123 I CA -0.950 60.230 61.300 -0.199 0.000 1.114 123 I CB 2.020 39.952 38.000 -0.114 0.000 1.293 123 I HN 0.175 nan 8.210 nan 0.000 0.449 124 A N 3.539 126.198 122.820 -0.270 0.000 2.572 124 A HA 0.561 4.867 4.320 -0.023 0.000 0.295 124 A C -0.556 176.949 177.584 -0.132 0.000 1.072 124 A CA -0.328 51.613 52.037 -0.161 0.000 0.691 124 A CB 1.182 20.085 19.000 -0.162 0.000 1.291 124 A HN 0.784 nan 8.150 nan 0.000 0.404 125 D N 0.003 120.375 120.400 -0.046 0.000 2.945 125 D HA -0.144 4.482 4.640 -0.023 0.000 0.225 125 D C 0.415 176.720 176.300 0.008 0.000 1.158 125 D CA 1.835 55.831 54.000 -0.007 0.000 0.805 125 D CB -1.395 39.388 40.800 -0.029 0.000 1.098 125 D HN 1.017 nan 8.370 nan 0.000 0.426 126 S N -1.876 113.848 115.700 0.039 0.000 2.681 126 S HA 0.824 5.280 4.470 -0.023 0.000 0.299 126 S C -0.170 174.552 174.600 0.203 0.000 1.113 126 S CA -0.747 57.496 58.200 0.071 0.000 1.013 126 S CB 2.975 66.196 63.200 0.035 0.000 1.076 126 S HN 0.055 nan 8.310 nan 0.000 0.534 127 V N 1.405 121.422 119.914 0.171 0.000 2.577 127 V HA 0.403 4.509 4.120 -0.023 0.000 0.303 127 V C -0.466 175.720 176.094 0.154 0.000 1.042 127 V CA -0.923 61.522 62.300 0.242 0.000 0.872 127 V CB 1.698 33.583 31.823 0.102 0.000 0.998 127 V HN 0.839 nan 8.190 nan 0.000 0.423 128 V N 5.441 125.453 119.914 0.164 0.000 2.470 128 V HA 0.119 4.225 4.120 -0.023 0.000 0.276 128 V C 1.012 177.117 176.094 0.020 0.000 1.040 128 V CA 0.481 62.807 62.300 0.043 0.000 1.008 128 V CB 1.342 33.159 31.823 -0.010 0.000 0.990 128 V HN 0.881 nan 8.190 nan 0.000 0.477 129 V N 2.011 121.918 119.914 -0.011 0.000 3.528 129 V HA 0.805 4.911 4.120 -0.023 0.000 0.294 129 V C 0.629 176.682 176.094 -0.068 0.000 1.404 129 V CA 0.693 62.971 62.300 -0.037 0.000 1.065 129 V CB -0.051 31.738 31.823 -0.056 0.000 0.904 129 V HN 0.978 nan 8.190 nan 0.000 0.435 130 G N -0.526 108.244 108.800 -0.050 0.000 2.342 130 G HA2 0.558 4.505 3.960 -0.023 0.000 0.297 130 G HA3 0.558 4.505 3.960 -0.023 0.000 0.297 130 G C -1.972 172.833 174.900 -0.158 0.000 1.313 130 G CA -0.641 44.479 45.100 0.033 0.000 0.830 130 G HN 0.076 nan 8.290 nan 0.000 0.506 131 F N -0.251 119.765 119.950 0.109 0.000 2.613 131 F HA 0.805 5.318 4.527 -0.022 0.000 0.314 131 F C 0.347 175.969 175.800 -0.297 0.000 1.075 131 F CA -0.411 57.515 58.000 -0.123 0.000 0.945 131 F CB 2.777 41.712 39.000 -0.109 0.000 1.310 131 F HN 0.919 nan 8.300 nan 0.000 0.467 132 H N -0.983 117.661 119.070 -0.709 0.000 2.990 132 H HA 0.947 5.489 4.556 -0.023 0.000 0.343 132 H C -0.536 173.854 175.328 -1.563 0.000 1.270 132 H CA -1.104 54.135 56.048 -1.348 0.000 1.118 132 H CB 1.900 31.062 29.762 -1.001 0.000 1.861 132 H HN 0.872 nan 8.280 nan 0.000 0.544 133 G N -0.333 107.247 108.800 -2.033 0.000 2.356 133 G HA2 0.395 4.341 3.960 -0.023 0.000 0.281 133 G HA3 0.395 4.341 3.960 -0.023 0.000 0.281 133 G C -1.704 172.651 174.900 -0.909 0.000 1.246 133 G CA -1.292 43.113 45.100 -1.158 0.000 0.889 133 G HN 0.642 nan 8.290 nan 0.000 0.486 134 R N -0.522 119.909 120.500 -0.115 0.000 2.686 134 R HA 0.794 5.120 4.340 -0.023 0.000 0.286 134 R C -0.788 175.787 176.300 0.458 0.000 0.969 134 R CA -0.447 55.759 56.100 0.176 0.000 0.898 134 R CB 2.246 32.612 30.300 0.110 0.000 1.183 134 R HN 1.072 nan 8.270 nan 0.000 0.456 135 A N 0.766 123.864 122.820 0.463 0.000 2.549 135 A HA 0.808 5.115 4.320 -0.023 0.000 0.297 135 A C -0.595 177.113 177.584 0.206 0.000 1.061 135 A CA -0.233 51.996 52.037 0.321 0.000 0.690 135 A CB 2.100 21.232 19.000 0.219 0.000 1.287 135 A HN 0.800 nan 8.150 nan 0.000 0.402 136 G N -0.596 108.293 108.800 0.149 0.000 3.341 136 G HA2 0.398 4.345 3.960 -0.023 0.000 0.186 136 G HA3 0.398 4.345 3.960 -0.023 0.000 0.186 136 G C 0.402 175.372 174.900 0.116 0.000 1.430 136 G CA 0.278 45.441 45.100 0.105 0.000 0.961 136 G HN 0.458 nan 8.290 nan 0.000 0.767 137 Y N 0.554 120.703 120.300 -0.252 0.000 2.181 137 Y HA 0.209 4.745 4.550 -0.023 0.000 0.288 137 Y C 1.083 176.725 175.900 -0.431 0.000 1.146 137 Y CA 0.118 57.920 58.100 -0.496 0.000 1.164 137 Y CB -0.479 37.374 38.460 -1.011 0.000 0.982 137 Y HN 0.233 nan 8.280 nan 0.000 0.515 138 Y N -2.213 118.230 120.300 0.238 0.000 2.753 138 Y HA 0.460 4.996 4.550 -0.023 0.000 0.324 138 Y C -0.661 175.324 175.900 0.142 0.000 1.147 138 Y CA -1.894 56.294 58.100 0.147 0.000 1.173 138 Y CB 0.602 39.150 38.460 0.148 0.000 1.361 138 Y HN -0.383 nan 8.280 nan 0.000 0.545 139 L N 2.076 123.494 121.223 0.325 0.000 2.356 139 L HA 0.247 4.574 4.340 -0.023 0.000 0.282 139 L C -0.253 176.788 176.870 0.286 0.000 1.132 139 L CA 0.029 55.043 54.840 0.290 0.000 0.923 139 L CB -0.499 41.717 42.059 0.261 0.000 1.278 139 L HN 0.566 nan 8.230 nan 0.000 0.436 140 D N 3.022 123.586 120.400 0.273 0.000 2.144 140 D HA 0.098 4.725 4.640 -0.023 0.000 0.200 140 D C 0.448 176.845 176.300 0.162 0.000 0.978 140 D CA 1.573 55.702 54.000 0.215 0.000 0.833 140 D CB 0.155 41.057 40.800 0.171 0.000 0.961 140 D HN 0.605 nan 8.370 nan 0.000 0.470 141 A N -0.672 122.240 122.820 0.153 0.000 2.606 141 A HA 0.653 4.959 4.320 -0.023 0.000 0.293 141 A C -2.055 175.561 177.584 0.053 0.000 1.082 141 A CA -0.623 51.444 52.037 0.051 0.000 0.685 141 A CB 1.368 20.324 19.000 -0.073 0.000 1.284 141 A HN 0.051 nan 8.150 nan 0.000 0.408 142 L N 0.561 121.785 121.223 0.002 0.000 2.455 142 L HA 0.897 5.224 4.340 -0.023 0.000 0.264 142 L C 0.093 176.879 176.870 -0.141 0.000 0.968 142 L CA 0.588 55.435 54.840 0.012 0.000 0.827 142 L CB 2.102 44.344 42.059 0.305 0.000 1.317 142 L HN 1.388 nan 8.230 nan 0.000 0.407 143 G N 3.615 112.108 108.800 -0.511 0.000 2.866 143 G HA2 0.711 4.657 3.960 -0.023 0.000 0.289 143 G HA3 0.711 4.657 3.960 -0.023 0.000 0.289 143 G C -1.418 173.181 174.900 -0.502 0.000 1.396 143 G CA -0.452 44.304 45.100 -0.573 0.000 0.848 143 G HN 0.918 nan 8.290 nan 0.000 0.515 144 I N -3.160 117.252 120.570 -0.263 0.000 3.002 144 I HA 0.784 4.941 4.170 -0.023 0.000 0.310 144 I C -1.485 174.488 176.117 -0.241 0.000 1.087 144 I CA -1.389 59.724 61.300 -0.311 0.000 1.017 144 I CB 2.594 40.491 38.000 -0.171 0.000 1.226 144 I HN 0.323 nan 8.210 nan 0.000 0.443 145 F N 3.181 123.081 119.950 -0.085 0.000 2.444 145 F HA 0.647 5.160 4.527 -0.023 0.000 0.342 145 F C 0.046 175.809 175.800 -0.062 0.000 1.121 145 F CA -0.967 57.001 58.000 -0.054 0.000 0.997 145 F CB 2.177 41.120 39.000 -0.096 0.000 1.130 145 F HN 0.386 nan 8.300 nan 0.000 0.454 146 V N 0.920 120.954 119.914 0.199 0.000 2.864 146 V HA 0.695 4.801 4.120 -0.023 0.000 0.314 146 V C -0.942 175.207 176.094 0.092 0.000 1.073 146 V CA -0.675 61.701 62.300 0.128 0.000 0.956 146 V CB 1.855 33.765 31.823 0.146 0.000 1.023 146 V HN 0.814 nan 8.190 nan 0.000 0.435 147 Q N 2.279 122.112 119.800 0.055 0.000 2.484 147 Q HA 0.587 4.914 4.340 -0.023 0.000 0.285 147 Q C -2.852 173.160 176.000 0.020 0.000 1.097 147 Q CA -2.112 53.706 55.803 0.026 0.000 0.802 147 Q CB 3.107 31.844 28.738 -0.001 0.000 1.444 147 Q HN 0.655 nan 8.270 nan 0.000 0.429 148 P HA -0.005 nan 4.420 nan 0.000 0.272 148 P C -0.193 177.093 177.300 -0.023 0.000 1.223 148 P CA -0.197 62.898 63.100 -0.008 0.000 0.784 148 P CB 0.509 32.200 31.700 -0.015 0.000 0.923 149 V N -0.507 119.388 119.914 -0.032 0.000 3.139 149 V HA 0.176 4.282 4.120 -0.023 0.000 0.307 149 V C -2.274 173.764 176.094 -0.092 0.000 1.095 149 V CA -1.687 60.562 62.300 -0.085 0.000 1.160 149 V CB -1.505 30.273 31.823 -0.075 0.000 1.003 149 V HN 0.411 nan 8.190 nan 0.000 0.489 150 P HA 0.110 nan 4.420 nan 0.000 0.262 150 P C -0.056 177.078 177.300 -0.276 0.000 1.182 150 P CA 0.851 63.795 63.100 -0.260 0.000 0.761 150 P CB -0.402 31.065 31.700 -0.389 0.000 0.795 151 H N -1.326 117.754 119.070 0.016 0.000 3.211 151 H HA -0.174 4.368 4.556 -0.023 0.000 0.240 151 H C 0.927 176.231 175.328 -0.040 0.000 1.148 151 H CA 0.400 56.441 56.048 -0.012 0.000 1.160 151 H CB -1.742 28.023 29.762 0.006 0.000 1.232 151 H HN 0.652 nan 8.280 nan 0.000 0.321 152 G N -0.408 108.413 108.800 0.035 0.000 2.820 152 G HA2 0.652 4.598 3.960 -0.023 0.000 0.291 152 G HA3 0.652 4.598 3.960 -0.023 0.000 0.291 152 G C -0.664 174.212 174.900 -0.040 0.000 1.323 152 G CA -0.106 44.988 45.100 -0.010 0.000 1.055 152 G HN 0.093 nan 8.290 nan 0.000 0.520 153 T N 0.543 115.064 114.554 -0.056 0.000 2.928 153 T HA 0.368 4.705 4.350 -0.023 0.000 0.296 153 T C 0.121 174.822 174.700 0.002 0.000 1.000 153 T CA -0.198 61.872 62.100 -0.049 0.000 0.989 153 T CB 1.283 70.066 68.868 -0.142 0.000 1.005 153 T HN 0.414 nan 8.240 nan 0.000 0.442 154 I N 2.605 123.171 120.570 -0.007 0.000 2.815 154 I HA 0.222 4.378 4.170 -0.023 0.000 0.291 154 I C 0.763 176.837 176.117 -0.071 0.000 1.209 154 I CA 0.488 61.741 61.300 -0.078 0.000 1.431 154 I CB 0.611 38.571 38.000 -0.068 0.000 1.351 154 I HN 0.483 nan 8.210 nan 0.000 0.585 155 S N 6.024 121.554 115.700 -0.284 0.000 2.547 155 S HA 0.691 5.148 4.470 -0.023 0.000 0.281 155 S C -1.007 173.273 174.600 -0.532 0.000 1.118 155 S CA -0.545 57.498 58.200 -0.262 0.000 0.947 155 S CB 0.689 63.751 63.200 -0.230 0.000 1.053 155 S HN 0.325 nan 8.310 nan 0.000 0.482 156 F N 2.627 122.537 119.950 -0.067 0.000 2.532 156 F HA 0.770 5.283 4.527 -0.023 0.000 0.321 156 F C 1.101 176.578 175.800 -0.539 0.000 1.089 156 F CA 0.507 58.427 58.000 -0.133 0.000 0.926 156 F CB 2.036 41.118 39.000 0.137 0.000 1.168 156 F HN 1.051 nan 8.300 nan 0.000 0.459 157 G N 2.499 110.836 108.800 -0.772 0.000 2.527 157 G HA2 -0.132 3.814 3.960 -0.023 0.000 0.227 157 G HA3 -0.132 3.814 3.960 -0.023 0.000 0.227 157 G C -2.977 171.520 174.900 -0.673 0.000 1.291 157 G CA -1.003 43.216 45.100 -1.468 0.000 0.904 157 G HN 0.533 nan 8.290 nan 0.000 0.577 158 P HA 0.371 nan 4.420 nan 0.000 0.274 158 P C -0.423 176.413 177.300 -0.774 0.000 1.237 158 P CA -0.162 62.529 63.100 -0.682 0.000 0.793 158 P CB 0.554 32.005 31.700 -0.415 0.000 0.977 159 W N -0.020 121.008 121.300 -0.453 0.000 2.570 159 W HA 0.540 5.186 4.660 -0.024 0.000 0.337 159 W C 0.644 176.732 176.519 -0.719 0.000 1.067 159 W CA 0.289 57.208 57.345 -0.709 0.000 1.229 159 W CB 1.938 30.616 29.460 -1.303 0.000 1.355 159 W HN 0.838 nan 8.180 nan 0.000 0.555 160 G N 0.376 108.620 108.800 -0.928 0.000 2.298 160 G HA2 0.181 4.128 3.960 -0.023 0.000 0.309 160 G HA3 0.181 4.128 3.960 -0.023 0.000 0.309 160 G C -0.381 174.222 174.900 -0.494 0.000 1.279 160 G CA -0.547 44.103 45.100 -0.750 0.000 1.042 160 G HN 0.755 nan 8.290 nan 0.000 0.480 161 G N -0.416 108.317 108.800 -0.112 0.000 2.616 161 G HA2 0.599 4.546 3.960 -0.023 0.000 0.268 161 G HA3 0.599 4.546 3.960 -0.023 0.000 0.268 161 G C -0.692 174.199 174.900 -0.014 0.000 1.213 161 G CA 0.064 45.170 45.100 0.010 0.000 0.926 161 G HN 0.651 nan 8.290 nan 0.000 0.523 162 P HA 0.225 nan 4.420 nan 0.000 0.251 162 P C 0.541 177.859 177.300 0.030 0.000 1.223 162 P CA 0.563 63.668 63.100 0.009 0.000 0.796 162 P CB 0.627 32.340 31.700 0.021 0.000 1.068 163 A N -0.110 122.751 122.820 0.067 0.000 2.624 163 A HA 0.807 5.113 4.320 -0.023 0.000 0.267 163 A C 0.203 177.827 177.584 0.065 0.000 1.282 163 A CA -0.196 51.883 52.037 0.071 0.000 0.934 163 A CB 0.122 19.187 19.000 0.107 0.000 1.510 163 A HN 0.172 nan 8.150 nan 0.000 0.477 164 G N -0.444 108.388 108.800 0.054 0.000 3.220 164 G HA2 0.147 4.093 3.960 -0.023 0.000 0.636 164 G HA3 0.147 4.093 3.960 -0.023 0.000 0.636 164 G C -0.580 174.353 174.900 0.054 0.000 1.226 164 G CA 0.129 45.265 45.100 0.059 0.000 1.177 164 G HN 0.503 nan 8.290 nan 0.000 0.527 165 D N 0.708 121.130 120.400 0.037 0.000 2.264 165 D HA 0.024 4.650 4.640 -0.023 0.000 0.208 165 D C 0.429 176.770 176.300 0.069 0.000 0.966 165 D CA 1.230 55.254 54.000 0.039 0.000 0.864 165 D CB 0.305 41.117 40.800 0.020 0.000 0.933 165 D HN 0.526 nan 8.370 nan 0.000 0.499 166 D N 0.523 120.988 120.400 0.109 0.000 2.414 166 D HA 0.454 5.080 4.640 -0.023 0.000 0.232 166 D C -0.167 176.260 176.300 0.211 0.000 1.070 166 D CA -0.373 53.721 54.000 0.157 0.000 0.839 166 D CB 1.451 42.363 40.800 0.187 0.000 1.079 166 D HN -0.061 nan 8.370 nan 0.000 0.521 167 A N 2.368 125.279 122.820 0.152 0.000 2.371 167 A HA 0.644 4.950 4.320 -0.023 0.000 0.257 167 A C -0.357 177.343 177.584 0.193 0.000 1.089 167 A CA -0.386 51.705 52.037 0.091 0.000 0.794 167 A CB 0.071 19.085 19.000 0.023 0.000 1.029 167 A HN 0.533 nan 8.150 nan 0.000 0.488 168 F N 0.037 119.978 119.950 -0.014 0.000 2.613 168 F HA 0.846 5.361 4.527 -0.020 0.000 0.314 168 F C -0.715 175.082 175.800 -0.005 0.000 1.075 168 F CA -1.306 56.641 58.000 -0.088 0.000 0.945 168 F CB 1.905 40.531 39.000 -0.623 0.000 1.310 168 F HN 0.443 nan 8.300 nan 0.000 0.467 169 N N 1.975 120.833 118.700 0.264 0.000 3.392 169 N HA 0.347 5.073 4.740 -0.023 0.000 0.223 169 N C -2.071 173.690 175.510 0.418 0.000 1.137 169 N CA -0.584 52.617 53.050 0.252 0.000 0.991 169 N CB 1.447 40.017 38.487 0.138 0.000 1.602 169 N HN 0.885 nan 8.380 nan 0.000 0.702 170 F N 0.512 120.615 119.950 0.256 0.000 2.654 170 F HA 0.715 5.231 4.527 -0.018 0.000 0.308 170 F C -1.339 174.467 175.800 0.010 0.000 1.108 170 F CA -0.811 57.266 58.000 0.127 0.000 0.957 170 F CB 1.398 40.492 39.000 0.157 0.000 1.309 170 F HN 0.087 nan 8.300 nan 0.000 0.446 171 K N 2.315 122.715 120.400 -0.000 0.000 2.422 171 K HA 0.702 5.008 4.320 -0.023 0.000 0.251 171 K C -1.292 175.350 176.600 0.070 0.000 0.933 171 K CA -1.260 54.948 56.287 -0.132 0.000 0.798 171 K CB 3.049 35.395 32.500 -0.258 0.000 1.238 171 K HN 0.726 nan 8.250 nan 0.000 0.428 172 V N -1.422 118.526 119.914 0.056 0.000 2.630 172 V HA 0.637 4.744 4.120 -0.023 0.000 0.305 172 V C 0.618 176.781 176.094 0.115 0.000 1.046 172 V CA -0.340 62.052 62.300 0.154 0.000 0.934 172 V CB 1.502 33.436 31.823 0.185 0.000 1.003 172 V HN 0.909 nan 8.190 nan 0.000 0.451 173 G N 1.749 110.656 108.800 0.179 0.000 3.189 173 G HA2 0.310 4.257 3.960 -0.023 0.000 0.225 173 G HA3 0.310 4.257 3.960 -0.023 0.000 0.225 173 G C 0.699 175.629 174.900 0.051 0.000 1.159 173 G CA 0.655 45.762 45.100 0.012 0.000 0.763 173 G HN 1.103 nan 8.290 nan 0.000 0.549 174 S N -0.495 115.293 115.700 0.147 0.000 3.252 174 S HA 0.655 5.112 4.470 -0.023 0.000 0.175 174 S C -0.004 174.788 174.600 0.321 0.000 0.799 174 S CA 0.060 58.363 58.200 0.173 0.000 0.985 174 S CB 0.320 63.515 63.200 -0.008 0.000 1.036 174 S HN 0.766 nan 8.310 nan 0.000 0.821 175 W N -0.064 121.313 121.300 0.128 0.000 3.066 175 W HA 0.760 5.408 4.660 -0.020 0.000 0.330 175 W C -1.923 174.710 176.519 0.190 0.000 1.253 175 W CA -1.210 56.209 57.345 0.123 0.000 1.187 175 W CB 0.361 29.873 29.460 0.087 0.000 1.434 175 W HN 0.268 nan 8.180 nan 0.000 0.572 176 I N 3.259 124.102 120.570 0.455 0.000 2.396 176 I HA 0.152 4.308 4.170 -0.023 0.000 0.289 176 I C 0.849 177.235 176.117 0.448 0.000 1.056 176 I CA -0.047 61.495 61.300 0.404 0.000 1.365 176 I CB 1.058 39.324 38.000 0.444 0.000 1.407 176 I HN 0.868 nan 8.210 nan 0.000 0.509 177 K N 3.612 124.190 120.400 0.296 0.000 2.350 177 K HA 0.135 4.441 4.320 -0.023 0.000 0.196 177 K C -0.306 176.391 176.600 0.162 0.000 1.084 177 K CA 0.379 56.829 56.287 0.272 0.000 0.967 177 K CB 0.796 33.392 32.500 0.160 0.000 0.950 177 K HN 0.599 nan 8.250 nan 0.000 0.512 178 D N 0.526 121.006 120.400 0.134 0.000 2.780 178 D HA 0.302 4.928 4.640 -0.023 0.000 0.242 178 D C -0.927 175.367 176.300 -0.010 0.000 1.135 178 D CA -0.417 53.599 54.000 0.027 0.000 0.859 178 D CB 2.389 43.187 40.800 -0.004 0.000 1.530 178 D HN 0.035 nan 8.370 nan 0.000 0.493 179 I N 2.106 122.555 120.570 -0.202 0.000 2.410 179 I HA 0.317 4.473 4.170 -0.023 0.000 0.286 179 I C -0.488 175.338 176.117 -0.486 0.000 1.009 179 I CA -0.708 60.322 61.300 -0.451 0.000 1.111 179 I CB 1.438 38.989 38.000 -0.748 0.000 1.262 179 I HN 0.123 nan 8.210 nan 0.000 0.443 180 I N 7.784 128.071 120.570 -0.472 0.000 2.307 180 I HA 0.401 4.557 4.170 -0.023 0.000 0.289 180 I C -0.268 175.630 176.117 -0.364 0.000 1.021 180 I CA 0.078 61.155 61.300 -0.371 0.000 1.224 180 I CB 0.677 38.539 38.000 -0.230 0.000 1.376 180 I HN 0.360 nan 8.210 nan 0.000 0.470 181 I N 6.135 126.467 120.570 -0.396 0.000 2.509 181 I HA 0.360 4.516 4.170 -0.023 0.000 0.293 181 I C -1.093 174.900 176.117 -0.206 0.000 1.020 181 I CA -0.817 60.324 61.300 -0.265 0.000 1.088 181 I CB 1.467 39.252 38.000 -0.359 0.000 1.267 181 I HN 0.283 nan 8.210 nan 0.000 0.430 182 Y N 4.477 124.694 120.300 -0.140 0.000 2.342 182 Y HA 0.741 5.274 4.550 -0.029 0.000 0.338 182 Y C 0.224 176.106 175.900 -0.031 0.000 0.965 182 Y CA -0.624 57.430 58.100 -0.076 0.000 1.159 182 Y CB 1.780 40.200 38.460 -0.067 0.000 1.157 182 Y HN 0.609 nan 8.280 nan 0.000 0.486 183 A N 2.609 125.481 122.820 0.087 0.000 2.520 183 A HA 0.547 4.854 4.320 -0.023 0.000 0.298 183 A C -0.523 177.099 177.584 0.063 0.000 1.051 183 A CA -0.482 51.600 52.037 0.076 0.000 0.690 183 A CB 1.739 20.805 19.000 0.110 0.000 1.281 183 A HN 0.604 nan 8.150 nan 0.000 0.402 184 D N 1.345 121.766 120.400 0.034 0.000 3.061 184 D HA 0.356 4.982 4.640 -0.023 0.000 0.243 184 D C 1.613 177.925 176.300 0.019 0.000 1.572 184 D CA 1.343 55.366 54.000 0.038 0.000 1.269 184 D CB 0.553 41.389 40.800 0.060 0.000 1.023 184 D HN 0.522 nan 8.370 nan 0.000 0.280 185 A N 0.201 123.016 122.820 -0.009 0.000 2.085 185 A HA 0.676 4.982 4.320 -0.023 0.000 0.208 185 A C 0.988 178.502 177.584 -0.117 0.000 1.191 185 A CA 1.016 53.043 52.037 -0.015 0.000 0.799 185 A CB 0.117 19.161 19.000 0.073 0.000 0.877 185 A HN 0.377 nan 8.150 nan 0.000 0.473 186 A N -0.679 121.956 122.820 -0.309 0.000 2.483 186 A HA 0.681 4.988 4.320 -0.023 0.000 0.286 186 A C -0.912 176.543 177.584 -0.216 0.000 1.207 186 A CA -0.558 51.249 52.037 -0.383 0.000 0.764 186 A CB 0.577 19.007 19.000 -0.950 0.000 1.341 186 A HN 0.088 nan 8.150 nan 0.000 0.428 187 I N 2.478 122.985 120.570 -0.105 0.000 2.301 187 I HA 0.157 4.313 4.170 -0.023 0.000 0.292 187 I C 0.554 176.704 176.117 0.055 0.000 1.046 187 I CA -0.055 61.261 61.300 0.026 0.000 1.282 187 I CB 0.067 38.139 38.000 0.120 0.000 1.409 187 I HN 0.682 nan 8.210 nan 0.000 0.484 188 N N 3.816 122.570 118.700 0.090 0.000 2.220 188 N HA -0.035 4.692 4.740 -0.023 0.000 0.182 188 N C 0.513 176.110 175.510 0.146 0.000 1.023 188 N CA 0.742 53.911 53.050 0.198 0.000 0.856 188 N CB 0.486 39.075 38.487 0.171 0.000 0.997 188 N HN 0.716 nan 8.380 nan 0.000 0.429 189 S N -0.528 115.220 115.700 0.080 0.000 2.588 189 S HA 0.657 5.113 4.470 -0.023 0.000 0.269 189 S C -1.069 173.519 174.600 -0.020 0.000 1.157 189 S CA -0.898 57.304 58.200 0.005 0.000 0.824 189 S CB 2.326 65.458 63.200 -0.113 0.000 1.126 189 S HN 0.112 nan 8.310 nan 0.000 0.464 190 I N 0.385 120.889 120.570 -0.109 0.000 2.827 190 I HA 0.816 4.973 4.170 -0.023 0.000 0.298 190 I C -1.173 174.674 176.117 -0.450 0.000 1.235 190 I CA -0.599 60.540 61.300 -0.268 0.000 1.021 190 I CB 1.950 39.830 38.000 -0.200 0.000 1.259 190 I HN 1.285 nan 8.210 nan 0.000 0.427 191 A N 5.196 127.596 122.820 -0.701 0.000 2.609 191 A HA 0.899 5.205 4.320 -0.023 0.000 0.291 191 A C -2.028 175.097 177.584 -0.764 0.000 1.096 191 A CA -0.374 51.292 52.037 -0.618 0.000 0.684 191 A CB 1.358 20.113 19.000 -0.409 0.000 1.282 191 A HN 0.519 nan 8.150 nan 0.000 0.412 192 F N -0.118 119.818 119.950 -0.023 0.000 2.619 192 F HA 0.614 5.128 4.527 -0.022 0.000 0.308 192 F C 0.008 175.894 175.800 0.144 0.000 1.097 192 F CA -0.477 57.578 58.000 0.091 0.000 0.953 192 F CB 2.611 41.784 39.000 0.289 0.000 1.287 192 F HN 0.467 nan 8.300 nan 0.000 0.446 193 K N 1.306 121.897 120.400 0.319 0.000 2.324 193 K HA 0.306 4.613 4.320 -0.023 0.000 0.253 193 K C -0.974 175.805 176.600 0.298 0.000 0.932 193 K CA -1.003 55.432 56.287 0.246 0.000 0.799 193 K CB 1.607 34.160 32.500 0.088 0.000 1.154 193 K HN 0.508 nan 8.250 nan 0.000 0.425 194 D N 0.919 121.528 120.400 0.347 0.000 2.341 194 D HA -0.074 4.552 4.640 -0.023 0.000 0.235 194 D C 1.003 177.270 176.300 -0.055 0.000 1.265 194 D CA 0.359 54.484 54.000 0.209 0.000 0.888 194 D CB 0.808 41.770 40.800 0.270 0.000 1.192 194 D HN 0.671 nan 8.370 nan 0.000 0.462 195 A N 1.605 124.174 122.820 -0.418 0.000 2.121 195 A HA -0.148 4.158 4.320 -0.023 0.000 0.218 195 A C 1.436 178.847 177.584 -0.288 0.000 1.154 195 A CA 0.910 52.518 52.037 -0.715 0.000 0.679 195 A CB -0.155 17.578 19.000 -2.112 0.000 0.795 195 A HN 0.427 nan 8.150 nan 0.000 0.458 196 N N -0.853 117.804 118.700 -0.073 0.000 2.412 196 N HA 0.147 4.873 4.740 -0.023 0.000 0.184 196 N C 1.229 176.809 175.510 0.117 0.000 1.101 196 N CA 1.045 54.159 53.050 0.106 0.000 0.881 196 N CB 0.392 39.064 38.487 0.309 0.000 0.969 196 N HN 0.610 nan 8.380 nan 0.000 0.459 197 G N 0.252 109.096 108.800 0.074 0.000 2.195 197 G HA2 -0.308 3.639 3.960 -0.023 0.000 0.246 197 G HA3 -0.308 3.639 3.960 -0.023 0.000 0.246 197 G C 0.039 174.957 174.900 0.029 0.000 0.984 197 G CA 0.205 45.335 45.100 0.049 0.000 0.633 197 G HN 0.599 nan 8.290 nan 0.000 0.525 198 H N 0.130 119.193 119.070 -0.011 0.000 2.928 198 H HA 0.456 5.002 4.556 -0.017 0.000 0.338 198 H C 0.703 175.885 175.328 -0.244 0.000 1.047 198 H CA 0.831 56.787 56.048 -0.154 0.000 1.435 198 H CB 0.552 30.199 29.762 -0.191 0.000 1.428 198 H HN 0.439 nan 8.280 nan 0.000 0.590 199 C N 6.722 125.633 119.300 -0.648 0.000 2.355 199 C HA 0.429 4.876 4.460 -0.023 0.000 0.332 199 C C -1.253 173.389 174.990 -0.579 0.000 1.255 199 C CA -0.542 58.227 59.018 -0.415 0.000 1.792 199 C CB -1.129 26.401 27.740 -0.350 0.000 2.300 199 C HN 0.804 nan 8.230 nan 0.000 0.515 200 Y N 4.724 124.928 120.300 -0.160 0.000 2.328 200 Y HA 0.614 5.152 4.550 -0.019 0.000 0.337 200 Y C 0.922 176.557 175.900 -0.442 0.000 0.966 200 Y CA 0.880 58.829 58.100 -0.252 0.000 1.136 200 Y CB 1.256 39.291 38.460 -0.708 0.000 1.170 200 Y HN 1.305 nan 8.280 nan 0.000 0.470 201 G N 2.600 111.104 108.800 -0.493 0.000 2.741 201 G HA2 -0.198 3.749 3.960 -0.023 0.000 0.222 201 G HA3 -0.198 3.749 3.960 -0.023 0.000 0.222 201 G C -1.113 173.355 174.900 -0.721 0.000 1.364 201 G CA -0.562 43.875 45.100 -1.105 0.000 0.866 201 G HN 0.725 nan 8.290 nan 0.000 0.555 202 K N -0.684 119.275 120.400 -0.735 0.000 2.482 202 K HA 0.670 4.976 4.320 -0.023 0.000 0.251 202 K C -1.218 174.968 176.600 -0.691 0.000 0.936 202 K CA -0.864 55.055 56.287 -0.613 0.000 0.791 202 K CB 0.958 33.238 32.500 -0.366 0.000 1.213 202 K HN 0.429 nan 8.250 nan 0.000 0.428 203 F N 3.387 123.207 119.950 -0.217 0.000 2.361 203 F HA 0.558 5.075 4.527 -0.016 0.000 0.364 203 F C 0.996 176.697 175.800 -0.164 0.000 1.117 203 F CA 0.114 57.952 58.000 -0.269 0.000 1.071 203 F CB 1.694 40.252 39.000 -0.737 0.000 1.188 203 F HN 0.880 nan 8.300 nan 0.000 0.464 204 G N 1.255 110.087 108.800 0.053 0.000 2.548 204 G HA2 0.299 4.245 3.960 -0.023 0.000 0.208 204 G HA3 0.299 4.245 3.960 -0.023 0.000 0.208 204 G C 0.448 175.299 174.900 -0.081 0.000 1.308 204 G CA -0.197 44.913 45.100 0.017 0.000 0.924 204 G HN 1.602 nan 8.290 nan 0.000 0.540 205 G N -1.325 107.419 108.800 -0.093 0.000 2.198 205 G HA2 -0.215 3.731 3.960 -0.023 0.000 0.260 205 G HA3 -0.215 3.731 3.960 -0.023 0.000 0.260 205 G C 0.887 175.635 174.900 -0.253 0.000 1.025 205 G CA 1.563 46.557 45.100 -0.176 0.000 0.769 205 G HN 1.166 nan 8.290 nan 0.000 0.507 206 Q N -0.692 118.924 119.800 -0.306 0.000 2.424 206 Q HA 0.056 4.383 4.340 -0.023 0.000 0.204 206 Q C 0.665 176.197 176.000 -0.781 0.000 0.933 206 Q CA 0.216 55.793 55.803 -0.377 0.000 0.929 206 Q CB 0.303 28.942 28.738 -0.164 0.000 1.037 206 Q HN 0.499 nan 8.270 nan 0.000 0.511 207 D N 1.076 120.835 120.400 -1.068 0.000 2.346 207 D HA 0.021 4.647 4.640 -0.023 0.000 0.260 207 D C -1.819 174.232 176.300 -0.416 0.000 1.252 207 D CA -1.960 51.384 54.000 -1.093 0.000 0.895 207 D CB 1.339 41.768 40.800 -0.617 0.000 1.097 207 D HN -0.034 nan 8.370 nan 0.000 0.489 208 P HA -0.049 nan 4.420 nan 0.000 0.220 208 P C 0.451 177.711 177.300 -0.068 0.000 1.148 208 P CA 0.736 63.752 63.100 -0.141 0.000 0.803 208 P CB 0.341 31.988 31.700 -0.088 0.000 0.782 209 N N -0.868 117.814 118.700 -0.030 0.000 2.280 209 N HA 0.020 4.746 4.740 -0.023 0.000 0.192 209 N C -0.227 175.320 175.510 0.060 0.000 1.109 209 N CA 0.501 53.566 53.050 0.026 0.000 0.855 209 N CB 0.247 38.766 38.487 0.054 0.000 0.974 209 N HN 0.136 nan 8.380 nan 0.000 0.482 210 D N 0.516 120.954 120.400 0.065 0.000 2.319 210 D HA 0.148 4.774 4.640 -0.023 0.000 0.237 210 D C 0.460 176.830 176.300 0.118 0.000 1.353 210 D CA -0.430 53.651 54.000 0.136 0.000 0.992 210 D CB 0.400 41.353 40.800 0.254 0.000 1.368 210 D HN 0.087 nan 8.370 nan 0.000 0.564 211 I N 0.466 121.078 120.570 0.069 0.000 4.035 211 I HA 0.630 4.786 4.170 -0.023 0.000 0.321 211 I C 1.106 177.287 176.117 0.107 0.000 1.289 211 I CA 0.161 61.473 61.300 0.020 0.000 1.236 211 I CB 0.339 38.294 38.000 -0.076 0.000 1.076 211 I HN 0.439 nan 8.210 nan 0.000 0.418 212 G N 1.492 110.380 108.800 0.147 0.000 2.760 212 G HA2 -0.133 3.813 3.960 -0.023 0.000 0.246 212 G HA3 -0.133 3.813 3.960 -0.023 0.000 0.246 212 G C -0.661 174.370 174.900 0.219 0.000 1.359 212 G CA -0.358 44.844 45.100 0.171 0.000 0.861 212 G HN 0.236 nan 8.290 nan 0.000 0.541 213 V N 0.715 120.704 119.914 0.124 0.000 2.483 213 V HA 0.552 4.659 4.120 -0.023 0.000 0.295 213 V C 0.764 176.735 176.094 -0.204 0.000 1.035 213 V CA -0.142 62.166 62.300 0.015 0.000 0.896 213 V CB 1.579 33.406 31.823 0.006 0.000 0.986 213 V HN 0.942 nan 8.190 nan 0.000 0.447 214 E N 3.401 123.283 120.200 -0.530 0.000 2.390 214 E HA 0.427 4.763 4.350 -0.023 0.000 0.261 214 E C -0.702 175.626 176.600 -0.452 0.000 1.076 214 E CA -0.249 55.569 56.400 -0.969 0.000 0.905 214 E CB 0.780 29.842 29.700 -1.062 0.000 0.984 214 E HN 0.588 nan 8.360 nan 0.000 0.427 215 K N 1.801 121.931 120.400 -0.450 0.000 2.557 215 K HA 0.350 4.656 4.320 -0.023 0.000 0.261 215 K C -1.574 174.797 176.600 -0.381 0.000 0.932 215 K CA -0.672 55.441 56.287 -0.291 0.000 0.829 215 K CB 1.780 34.175 32.500 -0.175 0.000 1.358 215 K HN 0.289 nan 8.250 nan 0.000 0.430 216 K N 1.326 121.575 120.400 -0.251 0.000 2.375 216 K HA 0.617 4.924 4.320 -0.023 0.000 0.249 216 K C -1.155 175.337 176.600 -0.181 0.000 0.942 216 K CA -1.084 55.050 56.287 -0.255 0.000 0.806 216 K CB 2.447 34.842 32.500 -0.174 0.000 1.227 216 K HN 0.116 nan 8.250 nan 0.000 0.430 217 V N 2.216 121.989 119.914 -0.236 0.000 2.448 217 V HA 0.252 4.358 4.120 -0.023 0.000 0.295 217 V C -0.640 175.353 176.094 -0.167 0.000 1.025 217 V CA -0.780 61.407 62.300 -0.188 0.000 0.859 217 V CB 1.459 33.122 31.823 -0.267 0.000 0.988 217 V HN 0.728 nan 8.190 nan 0.000 0.431 218 E N 5.029 125.158 120.200 -0.118 0.000 2.155 218 E HA 0.552 4.888 4.350 -0.023 0.000 0.264 218 E C -1.116 175.466 176.600 -0.030 0.000 0.886 218 E CA -0.468 55.904 56.400 -0.047 0.000 0.752 218 E CB 2.449 32.142 29.700 -0.011 0.000 1.133 218 E HN 0.552 nan 8.360 nan 0.000 0.414 219 I N 2.337 122.928 120.570 0.035 0.000 2.336 219 I HA 0.105 4.261 4.170 -0.023 0.000 0.292 219 I C -0.119 176.084 176.117 0.145 0.000 0.991 219 I CA -0.642 60.706 61.300 0.079 0.000 1.227 219 I CB 1.090 39.169 38.000 0.132 0.000 1.366 219 I HN 0.411 nan 8.210 nan 0.000 0.466 220 D N 5.096 125.560 120.400 0.107 0.000 2.339 220 D HA 0.166 4.792 4.640 -0.023 0.000 0.241 220 D C 1.244 177.577 176.300 0.055 0.000 1.183 220 D CA -0.203 53.859 54.000 0.102 0.000 0.859 220 D CB 1.656 42.497 40.800 0.068 0.000 1.067 220 D HN 0.681 nan 8.370 nan 0.000 0.484 221 G N 3.934 112.764 108.800 0.050 0.000 2.501 221 G HA2 -0.274 3.673 3.960 -0.023 0.000 0.220 221 G HA3 -0.274 3.673 3.960 -0.023 0.000 0.220 221 G C 1.293 176.064 174.900 -0.215 0.000 1.114 221 G CA 0.173 45.124 45.100 -0.250 0.000 0.757 221 G HN 0.492 nan 8.290 nan 0.000 0.559 222 N N -0.062 118.590 118.700 -0.081 0.000 2.409 222 N HA 0.024 4.750 4.740 -0.023 0.000 0.179 222 N C 1.493 176.974 175.510 -0.048 0.000 1.032 222 N CA 0.540 53.552 53.050 -0.064 0.000 0.898 222 N CB 0.230 38.704 38.487 -0.021 0.000 0.971 222 N HN 0.231 nan 8.380 nan 0.000 0.441 223 L N -0.543 120.663 121.223 -0.028 0.000 2.803 223 L HA 0.346 4.672 4.340 -0.023 0.000 0.246 223 L C 0.343 177.211 176.870 -0.003 0.000 1.100 223 L CA 0.483 55.316 54.840 -0.011 0.000 0.919 223 L CB 0.436 42.497 42.059 0.002 0.000 1.285 223 L HN 0.046 nan 8.230 nan 0.000 0.522 224 E N 0.127 120.328 120.200 0.003 0.000 2.383 224 E HA 0.375 4.712 4.350 -0.023 0.000 0.275 224 E C -1.412 175.209 176.600 0.036 0.000 0.918 224 E CA -0.481 55.917 56.400 -0.004 0.000 0.764 224 E CB 2.079 31.807 29.700 0.047 0.000 1.252 224 E HN 0.205 nan 8.360 nan 0.000 0.449 225 H N 2.629 121.699 119.070 0.001 0.000 3.038 225 H HA 0.267 4.809 4.556 -0.023 0.000 0.362 225 H C -1.062 174.319 175.328 0.088 0.000 1.167 225 H CA -0.900 55.151 56.048 0.005 0.000 1.197 225 H CB 0.555 30.270 29.762 -0.078 0.000 1.840 225 H HN 0.451 nan 8.280 nan 0.000 0.540 226 L N 2.837 124.208 121.223 0.248 0.000 2.513 226 L HA -0.014 4.313 4.340 -0.023 0.000 0.272 226 L C 1.317 178.333 176.870 0.242 0.000 1.187 226 L CA 0.499 55.490 54.840 0.252 0.000 0.895 226 L CB 0.728 42.982 42.059 0.325 0.000 1.147 226 L HN 0.809 nan 8.230 nan 0.000 0.483 227 K N 1.750 122.248 120.400 0.164 0.000 2.387 227 K HA 0.127 4.433 4.320 -0.023 0.000 0.197 227 K C 0.315 176.976 176.600 0.103 0.000 1.127 227 K CA 0.090 56.455 56.287 0.130 0.000 0.950 227 K CB 0.778 33.298 32.500 0.033 0.000 1.017 227 K HN 0.578 nan 8.250 nan 0.000 0.519 228 S N -0.602 115.172 115.700 0.123 0.000 2.643 228 S HA 0.439 4.895 4.470 -0.023 0.000 0.266 228 S C -1.884 172.795 174.600 0.133 0.000 1.130 228 S CA -0.798 57.456 58.200 0.089 0.000 0.817 228 S CB 0.687 63.887 63.200 0.001 0.000 1.107 228 S HN 0.284 nan 8.310 nan 0.000 0.471 229 I N -0.063 120.550 120.570 0.071 0.000 3.074 229 I HA 0.960 5.117 4.170 -0.023 0.000 0.310 229 I C -0.704 175.303 176.117 -0.183 0.000 1.153 229 I CA -0.667 60.627 61.300 -0.009 0.000 0.993 229 I CB 2.067 40.146 38.000 0.132 0.000 1.237 229 I HN 0.791 nan 8.210 nan 0.000 0.443 230 S N 1.513 117.007 115.700 -0.343 0.000 2.656 230 S HA 1.036 5.493 4.470 -0.023 0.000 0.273 230 S C -0.427 173.612 174.600 -0.935 0.000 1.168 230 S CA -0.105 57.689 58.200 -0.677 0.000 0.817 230 S CB 1.485 64.391 63.200 -0.490 0.000 1.146 230 S HN 1.796 nan 8.310 nan 0.000 0.475 231 G N -0.360 107.516 108.800 -1.540 0.000 2.512 231 G HA2 0.500 4.446 3.960 -0.023 0.000 0.181 231 G HA3 0.500 4.446 3.960 -0.023 0.000 0.181 231 G C -1.178 173.213 174.900 -0.849 0.000 1.173 231 G CA 0.226 44.731 45.100 -0.993 0.000 0.988 231 G HN 1.192 nan 8.290 nan 0.000 0.485 232 T N -0.134 114.326 114.554 -0.157 0.000 2.932 232 T HA 0.669 5.006 4.350 -0.023 0.000 0.318 232 T C -1.889 173.050 174.700 0.399 0.000 1.265 232 T CA -0.282 61.865 62.100 0.079 0.000 1.036 232 T CB 1.307 70.145 68.868 -0.051 0.000 1.209 232 T HN 1.327 nan 8.240 nan 0.000 0.484 233 Y N 0.275 120.753 120.300 0.297 0.000 2.588 233 Y HA 0.914 5.450 4.550 -0.023 0.000 0.343 233 Y C -0.048 175.957 175.900 0.175 0.000 1.065 233 Y CA -0.513 57.729 58.100 0.236 0.000 1.038 233 Y CB 1.368 39.973 38.460 0.242 0.000 1.297 233 Y HN 0.994 nan 8.280 nan 0.000 0.467 234 G N 0.987 109.979 108.800 0.319 0.000 2.360 234 G HA2 0.053 3.999 3.960 -0.023 0.000 0.276 234 G HA3 0.053 3.999 3.960 -0.023 0.000 0.276 234 G C -1.954 173.086 174.900 0.234 0.000 1.256 234 G CA -1.144 44.086 45.100 0.216 0.000 0.890 234 G HN 0.870 nan 8.290 nan 0.000 0.486 235 N N -0.146 118.660 118.700 0.177 0.000 2.497 235 N HA 0.352 5.079 4.740 -0.023 0.000 0.268 235 N C -1.585 174.076 175.510 0.251 0.000 1.171 235 N CA 0.172 53.333 53.050 0.185 0.000 0.948 235 N CB 0.828 39.379 38.487 0.107 0.000 1.069 235 N HN 0.505 nan 8.380 nan 0.000 0.460 236 Y N 3.129 123.499 120.300 0.117 0.000 2.332 236 Y HA 0.197 4.733 4.550 -0.023 0.000 0.325 236 Y C -0.198 175.785 175.900 0.138 0.000 1.054 236 Y CA -0.728 57.420 58.100 0.080 0.000 1.119 236 Y CB 0.757 39.228 38.460 0.018 0.000 1.168 236 Y HN 0.676 nan 8.280 nan 0.000 0.439 237 K N 4.699 124.911 120.400 -0.314 0.000 3.213 237 K HA -0.253 4.053 4.320 -0.023 0.000 0.266 237 K C 1.000 177.466 176.600 -0.223 0.000 0.911 237 K CA 1.251 57.392 56.287 -0.244 0.000 0.684 237 K CB -1.485 30.851 32.500 -0.274 0.000 1.402 237 K HN 1.332 nan 8.250 nan 0.000 0.465 238 G N -1.162 107.505 108.800 -0.222 0.000 2.199 238 G HA2 -0.318 3.628 3.960 -0.023 0.000 0.254 238 G HA3 -0.318 3.628 3.960 -0.023 0.000 0.254 238 G C 0.012 174.621 174.900 -0.486 0.000 0.982 238 G CA 0.258 45.122 45.100 -0.393 0.000 0.632 238 G HN 0.300 nan 8.290 nan 0.000 0.529 239 F N 0.742 120.774 119.950 0.136 0.000 2.458 239 F HA 0.615 5.129 4.527 -0.021 0.000 0.330 239 F C 0.627 176.552 175.800 0.209 0.000 1.082 239 F CA -0.928 57.185 58.000 0.189 0.000 0.995 239 F CB 1.552 40.727 39.000 0.292 0.000 1.170 239 F HN -0.042 nan 8.300 nan 0.000 0.478 240 E N 2.947 123.375 120.200 0.381 0.000 2.044 240 E HA 0.459 4.796 4.350 -0.023 0.000 0.282 240 E C -1.167 175.628 176.600 0.324 0.000 1.031 240 E CA -0.352 56.236 56.400 0.315 0.000 0.824 240 E CB 0.997 30.843 29.700 0.243 0.000 1.076 240 E HN 0.557 nan 8.360 nan 0.000 0.395 241 V N 0.674 120.794 119.914 0.344 0.000 3.181 241 V HA 0.479 4.585 4.120 -0.023 0.000 0.308 241 V C -0.351 175.928 176.094 0.309 0.000 1.214 241 V CA -1.063 61.424 62.300 0.311 0.000 1.053 241 V CB 1.592 33.625 31.823 0.350 0.000 1.069 241 V HN 0.206 nan 8.190 nan 0.000 0.441 242 V N 2.417 122.499 119.914 0.280 0.000 2.485 242 V HA 0.223 4.329 4.120 -0.023 0.000 0.287 242 V C 1.728 177.948 176.094 0.210 0.000 1.022 242 V CA 0.994 63.482 62.300 0.315 0.000 1.067 242 V CB 0.224 32.233 31.823 0.311 0.000 0.967 242 V HN 1.220 nan 8.190 nan 0.000 0.479 243 T N 0.107 114.783 114.554 0.203 0.000 3.040 243 T HA 0.154 4.491 4.350 -0.023 0.000 0.252 243 T C 0.646 175.383 174.700 0.062 0.000 1.064 243 T CA 0.487 62.633 62.100 0.077 0.000 1.110 243 T CB 0.261 69.172 68.868 0.071 0.000 0.921 243 T HN 0.769 nan 8.240 nan 0.000 0.480 244 S N 0.177 115.935 115.700 0.098 0.000 2.564 244 S HA 0.773 5.230 4.470 -0.023 0.000 0.274 244 S C -1.450 173.183 174.600 0.054 0.000 1.124 244 S CA -1.045 57.192 58.200 0.061 0.000 0.869 244 S CB 1.916 65.107 63.200 -0.014 0.000 1.105 244 S HN 0.299 nan 8.310 nan 0.000 0.472 245 L N 1.430 122.689 121.223 0.060 0.000 2.422 245 L HA 0.701 5.027 4.340 -0.023 0.000 0.264 245 L C -0.687 176.111 176.870 -0.119 0.000 0.984 245 L CA -0.513 54.285 54.840 -0.071 0.000 0.819 245 L CB 2.644 44.675 42.059 -0.046 0.000 1.330 245 L HN 0.813 nan 8.230 nan 0.000 0.410 246 S N 1.253 116.753 115.700 -0.334 0.000 2.536 246 S HA 0.715 5.171 4.470 -0.023 0.000 0.298 246 S C -1.071 173.257 174.600 -0.454 0.000 1.083 246 S CA -0.481 57.576 58.200 -0.239 0.000 0.995 246 S CB 1.506 64.603 63.200 -0.171 0.000 1.058 246 S HN 0.258 nan 8.310 nan 0.000 0.488 247 F N 1.811 121.916 119.950 0.257 0.000 2.402 247 F HA 0.521 5.036 4.527 -0.020 0.000 0.355 247 F C -0.016 175.926 175.800 0.236 0.000 1.123 247 F CA -0.691 57.482 58.000 0.287 0.000 1.021 247 F CB 0.590 39.802 39.000 0.354 0.000 1.160 247 F HN 0.299 nan 8.300 nan 0.000 0.451 248 I N 3.495 124.218 120.570 0.255 0.000 2.321 248 I HA 0.365 4.521 4.170 -0.023 0.000 0.291 248 I C 0.385 176.582 176.117 0.133 0.000 0.998 248 I CA -0.389 60.989 61.300 0.130 0.000 1.227 248 I CB 1.403 39.415 38.000 0.020 0.000 1.368 248 I HN 0.641 nan 8.210 nan 0.000 0.466 249 T N 0.688 115.294 114.554 0.087 0.000 2.870 249 T HA 0.245 4.581 4.350 -0.023 0.000 0.277 249 T C 0.852 175.465 174.700 -0.145 0.000 1.000 249 T CA -0.690 61.396 62.100 -0.023 0.000 0.982 249 T CB 0.964 69.856 68.868 0.040 0.000 1.249 249 T HN 0.696 nan 8.240 nan 0.000 0.589 250 N N -0.512 117.992 118.700 -0.327 0.000 2.453 250 N HA -0.058 4.668 4.740 -0.023 0.000 0.183 250 N C 1.264 176.682 175.510 -0.152 0.000 1.041 250 N CA 0.529 53.418 53.050 -0.268 0.000 0.900 250 N CB -0.175 38.085 38.487 -0.379 0.000 0.961 250 N HN 0.278 nan 8.380 nan 0.000 0.443 251 V N -1.510 118.330 119.914 -0.124 0.000 3.212 251 V HA 0.187 4.293 4.120 -0.023 0.000 0.244 251 V C 0.779 176.815 176.094 -0.097 0.000 1.151 251 V CA 1.013 63.263 62.300 -0.084 0.000 1.119 251 V CB 0.678 32.474 31.823 -0.046 0.000 0.838 251 V HN 0.576 nan 8.190 nan 0.000 0.470 252 T N -1.084 113.400 114.554 -0.118 0.000 2.663 252 T HA 0.267 4.603 4.350 -0.023 0.000 0.305 252 T C -1.909 172.670 174.700 -0.201 0.000 1.660 252 T CA -0.656 61.334 62.100 -0.184 0.000 0.976 252 T CB 1.621 70.332 68.868 -0.261 0.000 1.705 252 T HN 0.091 nan 8.240 nan 0.000 0.494 253 K N 1.573 121.837 120.400 -0.227 0.000 2.265 253 K HA 0.439 4.745 4.320 -0.023 0.000 0.267 253 K C -0.834 175.630 176.600 -0.226 0.000 0.994 253 K CA -0.639 55.556 56.287 -0.152 0.000 0.860 253 K CB 0.382 32.808 32.500 -0.123 0.000 1.099 253 K HN 0.579 nan 8.250 nan 0.000 0.448 254 H N 2.787 121.921 119.070 0.108 0.000 2.594 254 H HA 0.417 4.961 4.556 -0.021 0.000 0.304 254 H C 0.501 175.892 175.328 0.105 0.000 1.068 254 H CA 0.260 56.401 56.048 0.156 0.000 1.308 254 H CB 1.512 31.469 29.762 0.324 0.000 1.409 254 H HN 0.994 nan 8.280 nan 0.000 0.460 255 G N 4.088 112.786 108.800 -0.170 0.000 2.315 255 G HA2 -0.093 3.853 3.960 -0.023 0.000 0.296 255 G HA3 -0.093 3.853 3.960 -0.023 0.000 0.296 255 G C -2.788 171.879 174.900 -0.388 0.000 1.289 255 G CA -1.118 43.629 45.100 -0.587 0.000 0.996 255 G HN 0.468 nan 8.290 nan 0.000 0.487 256 P HA 0.690 nan 4.420 nan 0.000 0.281 256 P C -1.143 175.900 177.300 -0.430 0.000 1.249 256 P CA -0.262 62.652 63.100 -0.309 0.000 0.810 256 P CB 0.716 32.308 31.700 -0.180 0.000 1.008 257 F N 0.295 120.268 119.950 0.038 0.000 2.458 257 F HA 0.586 5.101 4.527 -0.020 0.000 0.330 257 F C 1.441 177.254 175.800 0.022 0.000 1.082 257 F CA 0.540 58.570 58.000 0.050 0.000 0.995 257 F CB 1.423 40.489 39.000 0.110 0.000 1.170 257 F HN 0.753 nan 8.300 nan 0.000 0.478 258 G N 1.855 110.769 108.800 0.190 0.000 2.693 258 G HA2 -0.211 3.735 3.960 -0.023 0.000 0.226 258 G HA3 -0.211 3.735 3.960 -0.023 0.000 0.226 258 G C -1.196 173.722 174.900 0.030 0.000 1.354 258 G CA -0.789 44.358 45.100 0.078 0.000 0.873 258 G HN 0.694 nan 8.290 nan 0.000 0.562 259 I N 0.946 121.520 120.570 0.006 0.000 2.474 259 I HA 0.588 4.744 4.170 -0.023 0.000 0.294 259 I C 0.869 176.980 176.117 -0.009 0.000 1.005 259 I CA -0.612 60.685 61.300 -0.004 0.000 1.113 259 I CB 2.003 40.006 38.000 0.005 0.000 1.289 259 I HN 0.988 nan 8.210 nan 0.000 0.436 260 A N 5.043 127.846 122.820 -0.029 0.000 2.444 260 A HA 0.496 4.802 4.320 -0.023 0.000 0.287 260 A C 0.148 177.716 177.584 -0.027 0.000 1.195 260 A CA 0.057 52.069 52.037 -0.042 0.000 0.858 260 A CB -0.432 18.525 19.000 -0.072 0.000 1.117 260 A HN 0.746 nan 8.150 nan 0.000 0.521 261 S N 1.756 117.448 115.700 -0.014 0.000 2.541 261 S HA 0.892 5.348 4.470 -0.023 0.000 0.271 261 S C 0.260 174.848 174.600 -0.019 0.000 1.133 261 S CA 0.202 58.398 58.200 -0.006 0.000 0.876 261 S CB 1.360 64.574 63.200 0.024 0.000 1.105 261 S HN 2.563 nan 8.310 nan 0.000 0.470 262 G N 1.534 110.312 108.800 -0.037 0.000 2.603 262 G HA2 -0.064 3.882 3.960 -0.023 0.000 0.245 262 G HA3 -0.064 3.882 3.960 -0.023 0.000 0.245 262 G C -0.342 174.464 174.900 -0.156 0.000 1.195 262 G CA -0.171 44.883 45.100 -0.076 0.000 0.953 262 G HN 1.478 nan 8.290 nan 0.000 0.566 263 T N 1.721 116.069 114.554 -0.344 0.000 2.749 263 T HA 0.640 4.976 4.350 -0.023 0.000 0.287 263 T C 0.613 175.113 174.700 -0.333 0.000 0.970 263 T CA 0.540 62.405 62.100 -0.392 0.000 0.980 263 T CB 1.247 69.745 68.868 -0.616 0.000 0.924 263 T HN 1.427 nan 8.240 nan 0.000 0.456 264 S N 3.044 118.658 115.700 -0.143 0.000 2.610 264 S HA 0.807 5.263 4.470 -0.023 0.000 0.273 264 S C -0.445 174.164 174.600 0.015 0.000 1.274 264 S CA -0.810 57.319 58.200 -0.118 0.000 1.023 264 S CB 0.234 63.345 63.200 -0.148 0.000 0.962 264 S HN 0.657 nan 8.310 nan 0.000 0.523 265 F N -0.948 118.919 119.950 -0.139 0.000 2.613 265 F HA 0.888 5.401 4.527 -0.024 0.000 0.310 265 F C -0.540 175.039 175.800 -0.368 0.000 1.085 265 F CA -0.632 57.224 58.000 -0.241 0.000 0.945 265 F CB 1.382 40.119 39.000 -0.438 0.000 1.298 265 F HN 0.930 nan 8.300 nan 0.000 0.455 266 S N 1.506 117.081 115.700 -0.208 0.000 2.636 266 S HA 0.792 5.248 4.470 -0.023 0.000 0.268 266 S C -2.106 172.438 174.600 -0.094 0.000 1.159 266 S CA -0.732 57.309 58.200 -0.263 0.000 0.815 266 S CB 1.785 64.857 63.200 -0.213 0.000 1.130 266 S HN 1.319 nan 8.310 nan 0.000 0.471 267 I N 1.502 122.007 120.570 -0.108 0.000 2.529 267 I HA 0.537 4.694 4.170 -0.023 0.000 0.284 267 I C -2.816 173.219 176.117 -0.137 0.000 1.088 267 I CA -2.041 59.231 61.300 -0.047 0.000 1.062 267 I CB 2.219 40.179 38.000 -0.066 0.000 1.218 267 I HN 0.531 nan 8.210 nan 0.000 0.442 268 P HA 0.334 nan 4.420 nan 0.000 0.268 268 P C -0.894 176.269 177.300 -0.229 0.000 1.541 268 P CA 0.059 63.032 63.100 -0.212 0.000 1.093 268 P CB -0.326 31.173 31.700 -0.335 0.000 1.551 269 I N -0.420 120.037 120.570 -0.189 0.000 2.646 269 I HA 0.666 4.823 4.170 -0.023 0.000 0.299 269 I C -0.348 175.713 176.117 -0.093 0.000 1.036 269 I CA -1.119 60.095 61.300 -0.143 0.000 1.074 269 I CB 2.757 40.659 38.000 -0.163 0.000 1.258 269 I HN -0.041 nan 8.210 nan 0.000 0.430 270 E N 2.631 122.796 120.200 -0.059 0.000 2.369 270 E HA 0.465 4.801 4.350 -0.023 0.000 0.270 270 E C 0.274 176.880 176.600 0.010 0.000 0.909 270 E CA -0.390 55.989 56.400 -0.035 0.000 0.775 270 E CB 1.914 31.572 29.700 -0.070 0.000 1.270 270 E HN 1.060 nan 8.360 nan 0.000 0.445 271 G N 1.281 110.095 108.800 0.023 0.000 2.147 271 G HA2 -0.270 3.676 3.960 -0.023 0.000 0.244 271 G HA3 -0.270 3.676 3.960 -0.023 0.000 0.244 271 G C 0.072 174.995 174.900 0.037 0.000 1.005 271 G CA 0.693 45.806 45.100 0.022 0.000 0.713 271 G HN 0.612 nan 8.290 nan 0.000 0.515 272 S N -1.107 114.635 115.700 0.070 0.000 2.537 272 S HA 0.815 5.272 4.470 -0.023 0.000 0.301 272 S C -0.612 174.049 174.600 0.102 0.000 1.092 272 S CA -0.936 57.314 58.200 0.084 0.000 1.048 272 S CB 2.782 66.046 63.200 0.106 0.000 1.053 272 S HN 1.358 nan 8.310 nan 0.000 0.501 273 L N 3.109 124.372 121.223 0.067 0.000 2.319 273 L HA 0.563 4.889 4.340 -0.023 0.000 0.281 273 L C -0.856 176.065 176.870 0.085 0.000 1.005 273 L CA -0.695 54.196 54.840 0.084 0.000 0.828 273 L CB 1.598 43.650 42.059 -0.011 0.000 1.227 273 L HN 0.661 nan 8.230 nan 0.000 0.415 274 V N 4.589 124.566 119.914 0.105 0.000 2.458 274 V HA 0.114 4.220 4.120 -0.023 0.000 0.287 274 V C 1.254 177.355 176.094 0.011 0.000 1.009 274 V CA 1.019 63.331 62.300 0.020 0.000 1.091 274 V CB 0.505 32.325 31.823 -0.005 0.000 0.960 274 V HN 0.979 nan 8.190 nan 0.000 0.476 275 T N 0.884 115.412 114.554 -0.042 0.000 3.084 275 T HA 0.571 4.907 4.350 -0.023 0.000 0.270 275 T C 0.482 175.099 174.700 -0.137 0.000 1.008 275 T CA 0.279 62.362 62.100 -0.028 0.000 0.900 275 T CB 0.523 69.379 68.868 -0.020 0.000 1.084 275 T HN 1.057 nan 8.240 nan 0.000 0.538 276 G N 0.190 108.806 108.800 -0.306 0.000 2.342 276 G HA2 0.535 4.481 3.960 -0.023 0.000 0.297 276 G HA3 0.535 4.481 3.960 -0.023 0.000 0.297 276 G C -2.309 172.099 174.900 -0.821 0.000 1.313 276 G CA -0.940 43.797 45.100 -0.606 0.000 0.830 276 G HN 0.146 nan 8.290 nan 0.000 0.506 277 F N 0.564 120.054 119.950 -0.766 0.000 2.626 277 F HA 0.742 5.256 4.527 -0.021 0.000 0.311 277 F C 0.031 175.689 175.800 -0.236 0.000 1.088 277 F CA -0.602 57.155 58.000 -0.405 0.000 0.949 277 F CB 2.766 41.627 39.000 -0.232 0.000 1.322 277 F HN 0.797 nan 8.300 nan 0.000 0.461 278 H N -0.364 118.581 119.070 -0.208 0.000 3.037 278 H HA 0.881 5.423 4.556 -0.023 0.000 0.355 278 H C -0.623 174.195 175.328 -0.850 0.000 1.263 278 H CA -1.040 54.661 56.048 -0.579 0.000 1.129 278 H CB 1.571 31.057 29.762 -0.460 0.000 1.861 278 H HN 0.942 nan 8.280 nan 0.000 0.546 279 G N 0.811 108.804 108.800 -1.345 0.000 2.404 279 G HA2 0.317 4.263 3.960 -0.023 0.000 0.253 279 G HA3 0.317 4.263 3.960 -0.023 0.000 0.253 279 G C -1.883 172.545 174.900 -0.785 0.000 1.253 279 G CA -0.970 43.599 45.100 -0.886 0.000 0.917 279 G HN 0.649 nan 8.290 nan 0.000 0.480 280 K N -0.394 119.924 120.400 -0.137 0.000 2.502 280 K HA 0.755 5.062 4.320 -0.023 0.000 0.257 280 K C -0.630 176.181 176.600 0.351 0.000 0.938 280 K CA -0.410 55.955 56.287 0.130 0.000 0.819 280 K CB 2.362 34.884 32.500 0.038 0.000 1.333 280 K HN 1.043 nan 8.250 nan 0.000 0.434 281 S N -0.397 115.507 115.700 0.339 0.000 2.671 281 S HA 0.880 5.336 4.470 -0.023 0.000 0.277 281 S C -0.281 174.410 174.600 0.152 0.000 1.165 281 S CA -0.214 58.145 58.200 0.265 0.000 0.822 281 S CB 2.073 65.453 63.200 0.300 0.000 1.150 281 S HN 0.777 nan 8.310 nan 0.000 0.479 282 G N -0.331 108.518 108.800 0.081 0.000 3.453 282 G HA2 0.337 4.283 3.960 -0.023 0.000 0.165 282 G HA3 0.337 4.283 3.960 -0.023 0.000 0.165 282 G C -0.132 174.766 174.900 -0.002 0.000 1.220 282 G CA -0.154 44.959 45.100 0.021 0.000 1.305 282 G HN 0.541 nan 8.290 nan 0.000 0.695 283 Y N 0.733 120.764 120.300 -0.449 0.000 2.151 283 Y HA 0.097 4.635 4.550 -0.020 0.000 0.284 283 Y C 1.179 176.608 175.900 -0.786 0.000 1.166 283 Y CA 0.741 58.383 58.100 -0.763 0.000 1.163 283 Y CB -0.514 37.213 38.460 -1.222 0.000 0.974 283 Y HN 0.292 nan 8.280 nan 0.000 0.511 284 Y N -2.814 117.569 120.300 0.139 0.000 2.773 284 Y HA 0.422 4.958 4.550 -0.024 0.000 0.323 284 Y C -0.287 175.684 175.900 0.118 0.000 1.183 284 Y CA -1.675 56.494 58.100 0.114 0.000 1.144 284 Y CB 0.719 39.273 38.460 0.157 0.000 1.340 284 Y HN -0.449 nan 8.280 nan 0.000 0.531 285 L N 2.227 123.634 121.223 0.306 0.000 2.385 285 L HA 0.123 4.449 4.340 -0.023 0.000 0.285 285 L C -0.538 176.496 176.870 0.273 0.000 1.125 285 L CA 0.268 55.267 54.840 0.266 0.000 0.890 285 L CB 0.237 42.441 42.059 0.242 0.000 1.251 285 L HN 0.842 nan 8.230 nan 0.000 0.445 286 D N 1.156 121.706 120.400 0.250 0.000 2.097 286 D HA -0.095 4.531 4.640 -0.023 0.000 0.197 286 D C 0.391 176.782 176.300 0.151 0.000 0.984 286 D CA 1.234 55.356 54.000 0.205 0.000 0.826 286 D CB 0.296 41.190 40.800 0.157 0.000 0.973 286 D HN 0.576 nan 8.370 nan 0.000 0.460 287 S N -1.114 114.678 115.700 0.153 0.000 2.550 287 S HA 0.608 5.065 4.470 -0.023 0.000 0.270 287 S C -1.094 173.585 174.600 0.132 0.000 1.145 287 S CA -1.054 57.183 58.200 0.062 0.000 0.852 287 S CB 1.894 65.049 63.200 -0.075 0.000 1.119 287 S HN 0.124 nan 8.310 nan 0.000 0.465 288 I N 0.745 121.373 120.570 0.096 0.000 2.752 288 I HA 0.742 4.898 4.170 -0.023 0.000 0.295 288 I C -0.344 175.793 176.117 0.034 0.000 1.219 288 I CA -0.286 61.118 61.300 0.174 0.000 1.030 288 I CB 1.970 40.234 38.000 0.441 0.000 1.259 288 I HN 1.087 nan 8.210 nan 0.000 0.423 289 G N 6.513 115.143 108.800 -0.284 0.000 2.680 289 G HA2 0.724 4.670 3.960 -0.023 0.000 0.290 289 G HA3 0.724 4.670 3.960 -0.023 0.000 0.290 289 G C -1.451 173.143 174.900 -0.510 0.000 1.355 289 G CA -0.751 44.001 45.100 -0.581 0.000 0.903 289 G HN 0.753 nan 8.290 nan 0.000 0.474 290 I N -2.308 118.071 120.570 -0.319 0.000 2.740 290 I HA 0.710 4.866 4.170 -0.023 0.000 0.303 290 I C -1.479 174.457 176.117 -0.301 0.000 1.044 290 I CA -1.386 59.697 61.300 -0.362 0.000 1.064 290 I CB 2.292 40.199 38.000 -0.156 0.000 1.249 290 I HN 0.435 nan 8.210 nan 0.000 0.433 291 Y N 3.719 123.922 120.300 -0.160 0.000 2.361 291 Y HA 0.673 5.208 4.550 -0.024 0.000 0.332 291 Y C 0.291 176.138 175.900 -0.088 0.000 1.101 291 Y CA -0.739 57.299 58.100 -0.104 0.000 1.137 291 Y CB 2.098 40.453 38.460 -0.175 0.000 1.207 291 Y HN 0.548 nan 8.280 nan 0.000 0.463 292 V N 0.110 120.123 119.914 0.165 0.000 3.130 292 V HA 0.728 4.834 4.120 -0.023 0.000 0.310 292 V C -1.252 174.893 176.094 0.086 0.000 1.158 292 V CA -1.282 61.093 62.300 0.125 0.000 1.029 292 V CB 2.050 33.995 31.823 0.204 0.000 1.057 292 V HN 0.775 nan 8.190 nan 0.000 0.436 293 K N 1.990 122.423 120.400 0.055 0.000 2.426 293 K HA 0.713 5.020 4.320 -0.023 0.000 0.251 293 K C -3.143 173.466 176.600 0.015 0.000 0.941 293 K CA -2.022 54.276 56.287 0.018 0.000 0.808 293 K CB 2.743 35.231 32.500 -0.020 0.000 1.265 293 K HN 0.537 nan 8.250 nan 0.000 0.432 294 P HA 0.064 nan 4.420 nan 0.000 0.271 294 P C -0.945 176.325 177.300 -0.050 0.000 1.220 294 P CA -0.111 62.982 63.100 -0.011 0.000 0.768 294 P CB 0.463 32.151 31.700 -0.019 0.000 0.848 295 R N 2.965 123.424 120.500 -0.069 0.000 2.643 295 R HA 0.174 4.501 4.340 -0.023 0.000 0.270 295 R C 0.215 176.453 176.300 -0.104 0.000 1.061 295 R CA -0.107 55.922 56.100 -0.118 0.000 1.107 295 R CB 0.245 30.446 30.300 -0.165 0.000 0.999 295 R HN 0.526 nan 8.270 nan 0.000 0.460 296 D N 0.564 120.896 120.400 -0.115 0.000 2.163 296 D HA 0.284 4.910 4.640 -0.023 0.000 0.248 296 D C 0.151 176.393 176.300 -0.097 0.000 1.035 296 D CA -0.589 53.352 54.000 -0.098 0.000 0.872 296 D CB 1.640 42.388 40.800 -0.088 0.000 1.183 296 D HN 0.404 nan 8.370 nan 0.000 0.445 297 V N 1.088 120.948 119.914 -0.090 0.000 2.356 297 V HA 0.386 4.492 4.120 -0.023 0.000 0.258 297 V C 0.276 176.326 176.094 -0.073 0.000 1.065 297 V CA 0.419 62.669 62.300 -0.082 0.000 0.935 297 V CB -0.230 31.541 31.823 -0.086 0.000 1.061 297 V HN 0.570 nan 8.190 nan 0.000 0.484 298 E N 2.985 123.144 120.200 -0.068 0.000 4.942 298 E HA 0.152 4.489 4.350 -0.023 0.000 0.476 298 E C -0.443 176.117 176.600 -0.067 0.000 1.213 298 E CA 0.323 56.689 56.400 -0.057 0.000 2.355 298 E CB 0.019 29.688 29.700 -0.051 0.000 0.903 298 E HN 1.195 nan 8.360 nan 0.000 0.364 299 G N 0.756 109.517 108.800 -0.064 0.000 2.471 299 G HA2 0.672 4.619 3.960 -0.023 0.000 0.332 299 G HA3 0.672 4.619 3.960 -0.023 0.000 0.332 299 G C -0.708 174.162 174.900 -0.051 0.000 1.176 299 G CA -0.256 44.803 45.100 -0.069 0.000 0.949 299 G HN 0.181 nan 8.290 nan 0.000 0.488 300 S N -0.558 115.108 115.700 -0.056 0.000 2.503 300 S HA 0.531 4.987 4.470 -0.023 0.000 0.301 300 S C -0.247 174.381 174.600 0.046 0.000 1.087 300 S CA -0.323 57.872 58.200 -0.008 0.000 1.042 300 S CB 1.346 64.506 63.200 -0.067 0.000 1.043 300 S HN 0.441 nan 8.310 nan 0.000 0.489 301 I N 2.078 122.700 120.570 0.086 0.000 2.428 301 I HA 0.353 4.509 4.170 -0.023 0.000 0.296 301 I C 0.333 176.540 176.117 0.150 0.000 0.985 301 I CA -0.210 61.143 61.300 0.088 0.000 1.260 301 I CB 1.679 39.715 38.000 0.059 0.000 1.389 301 I HN 0.483 nan 8.210 nan 0.000 0.484 302 S N 7.059 122.815 115.700 0.093 0.000 2.437 302 S HA 0.639 5.096 4.470 -0.023 0.000 0.305 302 S C -0.650 173.913 174.600 -0.060 0.000 1.109 302 S CA -0.689 57.504 58.200 -0.013 0.000 1.099 302 S CB 0.412 63.549 63.200 -0.104 0.000 1.004 302 S HN 0.380 nan 8.310 nan 0.000 0.475 303 I N 3.939 124.472 120.570 -0.061 0.000 2.474 303 I HA 0.666 4.822 4.170 -0.023 0.000 0.294 303 I C 0.981 176.852 176.117 -0.410 0.000 1.005 303 I CA -0.464 60.761 61.300 -0.126 0.000 1.113 303 I CB 0.840 38.867 38.000 0.046 0.000 1.289 303 I HN 0.985 nan 8.210 nan 0.000 0.436 304 G N 6.732 115.053 108.800 -0.798 0.000 2.584 304 G HA2 -0.121 3.825 3.960 -0.023 0.000 0.229 304 G HA3 -0.121 3.825 3.960 -0.023 0.000 0.229 304 G C -2.971 171.529 174.900 -0.667 0.000 1.320 304 G CA -0.764 43.510 45.100 -1.378 0.000 0.891 304 G HN 0.550 nan 8.290 nan 0.000 0.573 305 P HA 0.449 nan 4.420 nan 0.000 0.278 305 P C -0.505 176.255 177.300 -0.901 0.000 1.258 305 P CA -0.423 62.205 63.100 -0.786 0.000 0.811 305 P CB 0.660 32.039 31.700 -0.534 0.000 1.063 306 W N 0.024 120.997 121.300 -0.545 0.000 2.496 306 W HA 0.539 5.185 4.660 -0.023 0.000 0.327 306 W C 0.647 176.698 176.519 -0.780 0.000 1.086 306 W CA 0.364 57.264 57.345 -0.740 0.000 1.222 306 W CB 1.780 30.513 29.460 -1.211 0.000 1.304 306 W HN 0.843 nan 8.180 nan 0.000 0.547 307 G N 0.582 108.890 108.800 -0.820 0.000 2.270 307 G HA2 0.178 4.124 3.960 -0.023 0.000 0.268 307 G HA3 0.178 4.124 3.960 -0.023 0.000 0.268 307 G C -0.302 174.314 174.900 -0.473 0.000 1.312 307 G CA -0.549 44.032 45.100 -0.864 0.000 1.050 307 G HN 0.724 nan 8.290 nan 0.000 0.474 308 G N -0.898 107.810 108.800 -0.152 0.000 2.684 308 G HA2 0.545 4.491 3.960 -0.023 0.000 0.255 308 G HA3 0.545 4.491 3.960 -0.023 0.000 0.255 308 G C 1.206 176.093 174.900 -0.022 0.000 1.219 308 G CA 1.231 46.331 45.100 -0.001 0.000 0.901 308 G HN 1.977 nan 8.290 nan 0.000 0.548 309 S N -0.663 115.049 115.700 0.022 0.000 2.578 309 S HA 0.374 4.830 4.470 -0.023 0.000 0.231 309 S C 1.074 175.697 174.600 0.039 0.000 0.994 309 S CA 0.271 58.474 58.200 0.005 0.000 0.956 309 S CB 0.187 63.385 63.200 -0.003 0.000 0.870 309 S HN 0.908 nan 8.310 nan 0.000 0.494 310 G N 0.308 109.157 108.800 0.081 0.000 2.563 310 G HA2 0.582 4.528 3.960 -0.023 0.000 0.283 310 G HA3 0.582 4.528 3.960 -0.023 0.000 0.283 310 G C 0.478 175.444 174.900 0.109 0.000 1.309 310 G CA -0.139 45.024 45.100 0.105 0.000 1.022 310 G HN 1.421 nan 8.290 nan 0.000 0.501 311 G N -1.125 107.749 108.800 0.123 0.000 2.692 311 G HA2 -0.004 3.943 3.960 -0.023 0.000 0.686 311 G HA3 -0.004 3.943 3.960 -0.023 0.000 0.686 311 G C -0.824 174.148 174.900 0.120 0.000 1.243 311 G CA -0.254 44.928 45.100 0.136 0.000 0.782 311 G HN 0.699 nan 8.290 nan 0.000 0.625 312 D N 1.999 122.487 120.400 0.146 0.000 2.302 312 D HA 0.479 5.105 4.640 -0.023 0.000 0.248 312 D C -1.964 174.440 176.300 0.173 0.000 1.094 312 D CA -0.676 53.408 54.000 0.140 0.000 0.897 312 D CB 1.208 42.095 40.800 0.144 0.000 1.200 312 D HN 0.230 nan 8.370 nan 0.000 0.429 313 P HA 0.130 nan 4.420 nan 0.000 0.271 313 P C -0.458 176.905 177.300 0.106 0.000 1.216 313 P CA -0.354 62.755 63.100 0.015 0.000 0.776 313 P CB 0.362 32.063 31.700 0.001 0.000 0.881 314 W N 0.820 122.099 121.300 -0.034 0.000 3.083 314 W HA 0.677 5.322 4.660 -0.025 0.000 0.333 314 W C -1.432 175.016 176.519 -0.119 0.000 1.217 314 W CA -1.172 56.094 57.345 -0.133 0.000 1.170 314 W CB 1.152 30.400 29.460 -0.354 0.000 1.437 314 W HN 0.488 nan 8.180 nan 0.000 0.557 315 S N 1.171 117.033 115.700 0.269 0.000 2.550 315 S HA 0.695 5.151 4.470 -0.023 0.000 0.270 315 S C -2.286 172.646 174.600 0.553 0.000 1.145 315 S CA -0.639 57.773 58.200 0.353 0.000 0.852 315 S CB 2.799 66.216 63.200 0.362 0.000 1.119 315 S HN 0.816 nan 8.310 nan 0.000 0.465 316 Y N 0.975 121.557 120.300 0.469 0.000 2.361 316 Y HA 0.596 5.132 4.550 -0.024 0.000 0.328 316 Y C -1.254 174.815 175.900 0.282 0.000 1.044 316 Y CA -0.189 58.135 58.100 0.374 0.000 1.085 316 Y CB 2.101 40.809 38.460 0.413 0.000 1.194 316 Y HN 0.850 nan 8.280 nan 0.000 0.438 317 T N 5.918 120.254 114.554 -0.364 0.000 2.809 317 T HA 0.673 5.010 4.350 -0.023 0.000 0.284 317 T C -0.264 174.061 174.700 -0.625 0.000 0.992 317 T CA -0.389 61.507 62.100 -0.341 0.000 0.957 317 T CB 1.056 69.767 68.868 -0.262 0.000 0.942 317 T HN 0.883 nan 8.240 nan 0.000 0.439 318 A N 2.836 125.397 122.820 -0.431 0.000 2.561 318 A HA 0.113 4.419 4.320 -0.023 0.000 0.234 318 A C 1.534 178.970 177.584 -0.247 0.000 1.055 318 A CA -0.093 51.760 52.037 -0.307 0.000 0.756 318 A CB -0.211 18.719 19.000 -0.117 0.000 0.986 318 A HN 0.934 nan 8.150 nan 0.000 0.505 319 N N 0.919 119.494 118.700 -0.209 0.000 2.216 319 N HA -0.098 4.629 4.740 -0.023 0.000 0.183 319 N C 1.142 176.565 175.510 -0.145 0.000 1.017 319 N CA 2.161 55.118 53.050 -0.154 0.000 0.861 319 N CB 0.148 38.557 38.487 -0.129 0.000 0.986 319 N HN 0.852 nan 8.380 nan 0.000 0.428 320 E N -2.148 117.932 120.200 -0.200 0.000 3.471 320 E HA 0.375 4.711 4.350 -0.023 0.000 0.253 320 E C -0.552 175.696 176.600 -0.586 0.000 1.036 320 E CA -0.156 56.066 56.400 -0.296 0.000 0.924 320 E CB 0.410 29.961 29.700 -0.249 0.000 3.088 320 E HN 0.110 nan 8.360 nan 0.000 0.570 321 G N 1.345 109.507 108.800 -1.063 0.000 2.609 321 G HA2 0.512 4.458 3.960 -0.023 0.000 0.308 321 G HA3 0.512 4.458 3.960 -0.023 0.000 0.308 321 G C -0.619 173.821 174.900 -0.768 0.000 1.369 321 G CA -0.636 43.489 45.100 -1.626 0.000 0.958 321 G HN 0.283 nan 8.290 nan 0.000 0.499 322 I N 1.949 122.346 120.570 -0.288 0.000 2.668 322 I HA -0.055 4.101 4.170 -0.023 0.000 0.285 322 I C 1.120 177.257 176.117 0.033 0.000 1.168 322 I CA 0.334 61.653 61.300 0.032 0.000 1.424 322 I CB 0.852 39.011 38.000 0.265 0.000 1.377 322 I HN 0.699 nan 8.210 nan 0.000 0.560 323 N N 4.044 122.759 118.700 0.024 0.000 2.463 323 N HA 0.056 4.782 4.740 -0.023 0.000 0.183 323 N C 0.159 175.661 175.510 -0.014 0.000 1.064 323 N CA 0.000 53.066 53.050 0.026 0.000 0.879 323 N CB 0.881 39.355 38.487 -0.021 0.000 1.148 323 N HN 0.675 nan 8.380 nan 0.000 0.451 324 Q N 0.952 120.725 119.800 -0.046 0.000 2.327 324 Q HA 0.392 4.718 4.340 -0.023 0.000 0.265 324 Q C -2.072 173.811 176.000 -0.195 0.000 0.993 324 Q CA -0.473 55.251 55.803 -0.132 0.000 0.885 324 Q CB 1.769 30.432 28.738 -0.125 0.000 1.379 324 Q HN 0.098 nan 8.270 nan 0.000 0.408 325 I N 4.354 124.724 120.570 -0.334 0.000 2.466 325 I HA 0.414 4.570 4.170 -0.023 0.000 0.289 325 I C -0.822 174.973 176.117 -0.537 0.000 1.026 325 I CA -0.880 60.108 61.300 -0.520 0.000 1.078 325 I CB 1.783 39.335 38.000 -0.747 0.000 1.249 325 I HN 0.550 nan 8.210 nan 0.000 0.429 326 I N 7.388 127.626 120.570 -0.554 0.000 2.307 326 I HA 0.331 4.487 4.170 -0.023 0.000 0.289 326 I C -0.528 175.312 176.117 -0.462 0.000 1.021 326 I CA -0.011 61.012 61.300 -0.461 0.000 1.224 326 I CB 0.965 38.759 38.000 -0.344 0.000 1.376 326 I HN 0.350 nan 8.210 nan 0.000 0.470 327 I N 7.174 127.455 120.570 -0.483 0.000 2.382 327 I HA 0.283 4.439 4.170 -0.023 0.000 0.285 327 I C -0.825 175.098 176.117 -0.323 0.000 1.007 327 I CA -0.508 60.566 61.300 -0.377 0.000 1.142 327 I CB 0.532 38.241 38.000 -0.485 0.000 1.289 327 I HN 0.275 nan 8.210 nan 0.000 0.453 328 Y N 5.017 125.176 120.300 -0.236 0.000 2.359 328 Y HA 0.672 5.210 4.550 -0.020 0.000 0.334 328 Y C 0.597 176.424 175.900 -0.121 0.000 1.058 328 Y CA -0.172 57.827 58.100 -0.168 0.000 1.244 328 Y CB 1.139 39.505 38.460 -0.156 0.000 1.187 328 Y HN 0.663 nan 8.280 nan 0.000 0.510 329 A N 1.931 124.764 122.820 0.023 0.000 2.539 329 A HA 0.884 5.190 4.320 -0.023 0.000 0.296 329 A C -0.073 177.520 177.584 0.015 0.000 1.073 329 A CA 0.081 52.131 52.037 0.020 0.000 0.700 329 A CB 1.426 20.471 19.000 0.074 0.000 1.296 329 A HN 0.812 nan 8.150 nan 0.000 0.405 330 G N -0.483 108.308 108.800 -0.014 0.000 3.341 330 G HA2 0.414 4.360 3.960 -0.023 0.000 0.186 330 G HA3 0.414 4.360 3.960 -0.023 0.000 0.186 330 G C 1.118 176.030 174.900 0.019 0.000 1.430 330 G CA 0.904 46.007 45.100 0.006 0.000 0.961 330 G HN 1.471 nan 8.290 nan 0.000 0.767 331 S N 0.535 116.262 115.700 0.045 0.000 2.478 331 S HA 0.096 4.553 4.470 -0.023 0.000 0.222 331 S C 0.990 175.610 174.600 0.034 0.000 1.008 331 S CA 1.065 59.320 58.200 0.092 0.000 0.928 331 S CB -0.372 62.943 63.200 0.192 0.000 0.781 331 S HN 0.722 nan 8.310 nan 0.000 0.518 332 N N 0.822 119.411 118.700 -0.185 0.000 3.184 332 N HA 0.377 5.104 4.740 -0.023 0.000 0.353 332 N C -1.023 174.370 175.510 -0.195 0.000 1.441 332 N CA -1.018 51.884 53.050 -0.246 0.000 0.723 332 N CB 0.173 38.352 38.487 -0.512 0.000 1.547 332 N HN 0.036 nan 8.380 nan 0.000 0.624 333 I N 0.994 121.483 120.570 -0.135 0.000 2.321 333 I HA 0.259 4.415 4.170 -0.023 0.000 0.291 333 I C 0.842 176.932 176.117 -0.045 0.000 0.998 333 I CA -0.380 60.898 61.300 -0.036 0.000 1.227 333 I CB 1.297 39.336 38.000 0.066 0.000 1.368 333 I HN 0.584 nan 8.210 nan 0.000 0.466 334 K N 3.382 123.772 120.400 -0.017 0.000 2.098 334 K HA 0.059 4.365 4.320 -0.023 0.000 0.203 334 K C 0.448 177.046 176.600 -0.003 0.000 1.051 334 K CA 0.582 56.895 56.287 0.044 0.000 0.957 334 K CB 0.219 32.723 32.500 0.007 0.000 0.738 334 K HN 0.797 nan 8.250 nan 0.000 0.447 335 S N -1.938 113.750 115.700 -0.020 0.000 2.587 335 S HA 0.625 5.081 4.470 -0.023 0.000 0.269 335 S C -1.486 173.052 174.600 -0.104 0.000 1.154 335 S CA -0.999 57.146 58.200 -0.091 0.000 0.824 335 S CB 1.608 64.686 63.200 -0.205 0.000 1.118 335 S HN -0.169 nan 8.310 nan 0.000 0.462 336 V N 0.181 119.965 119.914 -0.218 0.000 3.012 336 V HA 0.947 5.054 4.120 -0.023 0.000 0.307 336 V C -0.797 174.912 176.094 -0.642 0.000 1.166 336 V CA 0.280 62.347 62.300 -0.387 0.000 0.974 336 V CB 1.815 33.503 31.823 -0.225 0.000 1.040 336 V HN 1.899 nan 8.190 nan 0.000 0.428 337 A N 4.296 126.507 122.820 -1.014 0.000 2.606 337 A HA 0.977 5.283 4.320 -0.023 0.000 0.293 337 A C -1.942 174.845 177.584 -1.329 0.000 1.082 337 A CA -0.444 50.988 52.037 -1.010 0.000 0.685 337 A CB 1.710 20.361 19.000 -0.582 0.000 1.284 337 A HN 0.754 nan 8.150 nan 0.000 0.408 338 F N 0.252 119.916 119.950 -0.477 0.000 2.578 338 F HA 0.639 5.151 4.527 -0.024 0.000 0.311 338 F C 0.107 175.663 175.800 -0.408 0.000 1.094 338 F CA -0.496 57.189 58.000 -0.525 0.000 0.923 338 F CB 2.581 41.101 39.000 -0.799 0.000 1.230 338 F HN 0.472 nan 8.300 nan 0.000 0.450 339 K N 1.371 121.739 120.400 -0.053 0.000 2.318 339 K HA 0.519 4.825 4.320 -0.023 0.000 0.249 339 K C -1.447 175.194 176.600 0.068 0.000 0.942 339 K CA -1.047 55.242 56.287 0.002 0.000 0.808 339 K CB 2.235 34.703 32.500 -0.054 0.000 1.189 339 K HN 0.701 nan 8.250 nan 0.000 0.428 340 D N -0.766 119.682 120.400 0.079 0.000 2.497 340 D HA 0.092 4.718 4.640 -0.023 0.000 0.243 340 D C 0.638 176.879 176.300 -0.099 0.000 1.039 340 D CA -0.656 53.338 54.000 -0.009 0.000 1.052 340 D CB 1.045 41.850 40.800 0.009 0.000 1.344 340 D HN 0.496 nan 8.370 nan 0.000 0.553 341 T N -2.287 112.147 114.554 -0.201 0.000 3.025 341 T HA -0.079 4.257 4.350 -0.023 0.000 0.270 341 T C 1.332 175.915 174.700 -0.195 0.000 1.126 341 T CA 1.169 63.131 62.100 -0.230 0.000 1.105 341 T CB -0.546 68.180 68.868 -0.236 0.000 0.884 341 T HN 0.425 nan 8.240 nan 0.000 0.522 342 S N -0.042 115.593 115.700 -0.109 0.000 2.572 342 S HA 0.538 4.995 4.470 -0.023 0.000 0.228 342 S C 1.638 176.197 174.600 -0.068 0.000 0.963 342 S CA 0.022 58.193 58.200 -0.049 0.000 0.939 342 S CB -0.223 62.951 63.200 -0.044 0.000 0.804 342 S HN 0.997 nan 8.310 nan 0.000 0.480 343 G N 0.863 109.622 108.800 -0.067 0.000 2.141 343 G HA2 -0.235 3.712 3.960 -0.023 0.000 0.242 343 G HA3 -0.235 3.712 3.960 -0.023 0.000 0.242 343 G C -0.174 174.709 174.900 -0.028 0.000 0.982 343 G CA 0.108 45.176 45.100 -0.053 0.000 0.662 343 G HN 0.675 nan 8.290 nan 0.000 0.527 344 L N 1.988 123.211 121.223 -0.001 0.000 2.342 344 L HA 0.578 4.904 4.340 -0.023 0.000 0.285 344 L C -0.803 176.179 176.870 0.186 0.000 1.095 344 L CA -0.659 54.222 54.840 0.070 0.000 0.843 344 L CB 0.592 42.683 42.059 0.053 0.000 1.201 344 L HN 0.082 nan 8.230 nan 0.000 0.445 345 D N 3.395 123.879 120.400 0.140 0.000 2.349 345 D HA 0.280 4.907 4.640 -0.023 0.000 0.232 345 D C 0.032 176.394 176.300 0.104 0.000 1.071 345 D CA -0.028 54.021 54.000 0.082 0.000 0.832 345 D CB 1.506 42.307 40.800 0.003 0.000 1.086 345 D HN 0.611 nan 8.370 nan 0.000 0.504 346 S N 0.855 116.569 115.700 0.024 0.000 2.584 346 S HA 0.501 4.958 4.470 -0.023 0.000 0.270 346 S C 0.608 175.064 174.600 -0.240 0.000 1.346 346 S CA -0.851 57.363 58.200 0.024 0.000 1.018 346 S CB 1.030 64.227 63.200 -0.006 0.000 0.899 346 S HN 0.474 nan 8.310 nan 0.000 0.542 347 A N 1.715 124.297 122.820 -0.397 0.000 2.409 347 A HA 0.446 4.752 4.320 -0.023 0.000 0.246 347 A C 0.708 177.673 177.584 -1.032 0.000 1.099 347 A CA -0.273 51.367 52.037 -0.661 0.000 0.789 347 A CB -0.582 18.025 19.000 -0.655 0.000 1.053 347 A HN 0.877 nan 8.150 nan 0.000 0.503 348 T N 1.406 115.496 114.554 -0.772 0.000 2.761 348 T HA 0.419 4.755 4.350 -0.023 0.000 0.296 348 T C -0.693 173.513 174.700 -0.823 0.000 0.934 348 T CA 0.622 62.288 62.100 -0.722 0.000 1.091 348 T CB -0.577 68.019 68.868 -0.453 0.000 0.896 348 T HN 0.303 nan 8.240 nan 0.000 0.515 349 F N 3.248 122.915 119.950 -0.471 0.000 2.350 349 F HA 0.566 5.078 4.527 -0.025 0.000 0.365 349 F C 1.259 176.829 175.800 -0.383 0.000 1.122 349 F CA -0.140 57.520 58.000 -0.565 0.000 1.139 349 F CB 0.627 38.888 39.000 -1.232 0.000 1.220 349 F HN 0.904 nan 8.300 nan 0.000 0.499 350 G N 1.048 109.771 108.800 -0.127 0.000 2.483 350 G HA2 0.342 4.288 3.960 -0.023 0.000 0.521 350 G HA3 0.342 4.288 3.960 -0.023 0.000 0.521 350 G C 0.390 175.154 174.900 -0.226 0.000 1.278 350 G CA -0.281 44.739 45.100 -0.134 0.000 0.965 350 G HN 1.435 nan 8.290 nan 0.000 0.504 351 G N -2.447 106.198 108.800 -0.258 0.000 2.153 351 G HA2 -0.057 3.890 3.960 -0.023 0.000 0.252 351 G HA3 -0.057 3.890 3.960 -0.023 0.000 0.252 351 G C 1.343 176.066 174.900 -0.296 0.000 0.994 351 G CA 1.305 46.218 45.100 -0.311 0.000 0.698 351 G HN 1.898 nan 8.290 nan 0.000 0.521 352 V N 0.054 119.803 119.914 -0.275 0.000 2.867 352 V HA -0.038 4.069 4.120 -0.023 0.000 0.260 352 V C 1.465 177.438 176.094 -0.200 0.000 1.099 352 V CA 1.741 63.911 62.300 -0.217 0.000 1.122 352 V CB -0.251 31.466 31.823 -0.175 0.000 0.708 352 V HN 0.588 nan 8.190 nan 0.000 0.490 353 N N 0.666 119.217 118.700 -0.248 0.000 2.462 353 N HA 0.187 4.914 4.740 -0.023 0.000 0.242 353 N C -1.487 173.939 175.510 -0.139 0.000 1.010 353 N CA -2.187 50.760 53.050 -0.173 0.000 0.939 353 N CB 1.900 40.270 38.487 -0.194 0.000 1.127 353 N HN 0.061 nan 8.380 nan 0.000 0.509 354 P HA -0.107 nan 4.420 nan 0.000 0.222 354 P C 0.267 177.542 177.300 -0.043 0.000 1.147 354 P CA 1.258 64.312 63.100 -0.077 0.000 0.790 354 P CB 0.461 32.130 31.700 -0.052 0.000 0.780 355 K N -1.037 119.363 120.400 0.001 0.000 2.426 355 K HA 0.038 4.345 4.320 -0.023 0.000 0.193 355 K C 0.263 176.833 176.600 -0.050 0.000 1.028 355 K CA 0.319 56.646 56.287 0.066 0.000 1.047 355 K CB 0.124 32.762 32.500 0.229 0.000 0.821 355 K HN 0.013 nan 8.250 nan 0.000 0.513 356 D N 0.346 120.628 120.400 -0.197 0.000 2.364 356 D HA 0.056 4.682 4.640 -0.023 0.000 0.251 356 D C 0.043 176.239 176.300 -0.174 0.000 1.282 356 D CA -0.142 53.658 54.000 -0.333 0.000 0.927 356 D CB 0.953 41.303 40.800 -0.749 0.000 1.267 356 D HN 0.048 nan 8.370 nan 0.000 0.531 357 T N -0.782 113.699 114.554 -0.122 0.000 2.985 357 T HA 0.503 4.839 4.350 -0.023 0.000 0.254 357 T C 1.190 175.891 174.700 0.002 0.000 1.021 357 T CA 0.234 62.261 62.100 -0.123 0.000 0.957 357 T CB 0.422 69.181 68.868 -0.181 0.000 1.047 357 T HN 0.540 nan 8.240 nan 0.000 0.511 358 G N 1.638 110.451 108.800 0.021 0.000 2.752 358 G HA2 -0.098 3.848 3.960 -0.023 0.000 0.234 358 G HA3 -0.098 3.848 3.960 -0.023 0.000 0.234 358 G C -1.058 173.933 174.900 0.151 0.000 1.367 358 G CA -0.578 44.563 45.100 0.067 0.000 0.879 358 G HN 0.444 nan 8.290 nan 0.000 0.563 359 E N 0.226 120.467 120.200 0.068 0.000 2.195 359 E HA 0.432 4.768 4.350 -0.023 0.000 0.271 359 E C 0.417 176.843 176.600 -0.290 0.000 0.923 359 E CA -0.890 55.489 56.400 -0.035 0.000 0.790 359 E CB 1.766 31.446 29.700 -0.033 0.000 1.155 359 E HN 0.680 nan 8.360 nan 0.000 0.402 360 K N 2.879 122.930 120.400 -0.581 0.000 2.412 360 K HA 0.116 4.422 4.320 -0.023 0.000 0.281 360 K C -0.390 175.900 176.600 -0.516 0.000 1.027 360 K CA 0.090 55.787 56.287 -0.984 0.000 0.989 360 K CB 0.415 32.348 32.500 -0.945 0.000 0.935 360 K HN 0.362 nan 8.250 nan 0.000 0.475 361 N N 2.352 120.736 118.700 -0.527 0.000 2.265 361 N HA 0.307 5.033 4.740 -0.023 0.000 0.300 361 N C -1.430 173.826 175.510 -0.423 0.000 1.148 361 N CA -0.788 52.031 53.050 -0.386 0.000 0.772 361 N CB 2.332 40.549 38.487 -0.451 0.000 1.434 361 N HN 0.482 nan 8.380 nan 0.000 0.481 362 T N 0.706 115.087 114.554 -0.288 0.000 2.841 362 T HA 0.345 4.681 4.350 -0.023 0.000 0.285 362 T C -0.407 174.162 174.700 -0.218 0.000 0.991 362 T CA -0.446 61.491 62.100 -0.272 0.000 0.966 362 T CB 1.713 70.460 68.868 -0.200 0.000 0.962 362 T HN 0.097 nan 8.240 nan 0.000 0.438 363 V N 3.182 122.909 119.914 -0.310 0.000 2.384 363 V HA 0.502 4.609 4.120 -0.023 0.000 0.287 363 V C -0.029 175.856 176.094 -0.348 0.000 1.020 363 V CA -0.600 61.482 62.300 -0.363 0.000 0.850 363 V CB 1.708 33.262 31.823 -0.450 0.000 0.987 363 V HN 0.944 nan 8.190 nan 0.000 0.436 364 S N 5.844 121.358 115.700 -0.309 0.000 2.456 364 S HA 0.690 5.147 4.470 -0.023 0.000 0.316 364 S C -0.466 174.032 174.600 -0.169 0.000 1.089 364 S CA -0.324 57.765 58.200 -0.184 0.000 1.101 364 S CB 0.924 64.063 63.200 -0.102 0.000 0.995 364 S HN 0.504 nan 8.310 nan 0.000 0.468 365 I N 3.331 123.855 120.570 -0.077 0.000 2.339 365 I HA 0.297 4.453 4.170 -0.023 0.000 0.290 365 I C 0.217 176.409 176.117 0.124 0.000 0.994 365 I CA -0.497 60.826 61.300 0.037 0.000 1.191 365 I CB 1.086 39.149 38.000 0.106 0.000 1.343 365 I HN 0.403 nan 8.210 nan 0.000 0.458 366 N N 6.083 124.863 118.700 0.135 0.000 2.549 366 N HA 0.070 4.796 4.740 -0.023 0.000 0.267 366 N C -1.200 174.438 175.510 0.214 0.000 1.182 366 N CA -0.203 52.936 53.050 0.149 0.000 1.019 366 N CB 0.108 38.658 38.487 0.105 0.000 1.380 366 N HN 0.557 nan 8.380 nan 0.000 0.505 367 W N 5.257 126.608 121.300 0.085 0.000 2.365 367 W HA 0.423 5.070 4.660 -0.022 0.000 0.316 367 W C -1.435 175.152 176.519 0.114 0.000 1.164 367 W CA -1.598 55.821 57.345 0.124 0.000 1.204 367 W CB 1.218 30.751 29.460 0.121 0.000 1.213 367 W HN 0.436 nan 8.180 nan 0.000 0.539 368 P HA -0.002 nan 4.420 nan 0.000 0.267 368 P C 1.045 178.113 177.300 -0.387 0.000 1.289 368 P CA 0.643 63.038 63.100 -1.175 0.000 0.866 368 P CB 0.442 31.198 31.700 -1.573 0.000 1.309 369 S N -0.304 115.319 115.700 -0.129 0.000 2.382 369 S HA -0.126 4.330 4.470 -0.023 0.000 0.228 369 S C 0.949 175.603 174.600 0.090 0.000 1.027 369 S CA 0.538 58.735 58.200 -0.005 0.000 0.991 369 S CB -0.597 62.610 63.200 0.012 0.000 0.823 369 S HN 0.360 nan 8.310 nan 0.000 0.469 370 E N 0.231 120.493 120.200 0.103 0.000 2.179 370 E HA 0.531 4.868 4.350 -0.023 0.000 0.275 370 E C -1.435 175.311 176.600 0.242 0.000 0.945 370 E CA -1.155 55.310 56.400 0.109 0.000 0.792 370 E CB 1.084 30.854 29.700 0.117 0.000 1.125 370 E HN 0.547 nan 8.360 nan 0.000 0.397 371 Y N 1.382 121.779 120.300 0.162 0.000 2.513 371 Y HA 0.404 4.940 4.550 -0.023 0.000 0.340 371 Y C -1.152 174.911 175.900 0.272 0.000 1.055 371 Y CA -1.408 56.863 58.100 0.285 0.000 1.020 371 Y CB 0.536 39.143 38.460 0.246 0.000 1.301 371 Y HN 0.346 nan 8.280 nan 0.000 0.453 372 L N 2.507 123.977 121.223 0.411 0.000 2.529 372 L HA 0.095 4.421 4.340 -0.023 0.000 0.287 372 L C 0.734 177.777 176.870 0.288 0.000 1.241 372 L CA 0.819 55.862 54.840 0.338 0.000 0.857 372 L CB 0.569 42.875 42.059 0.412 0.000 1.113 372 L HN 1.066 nan 8.230 nan 0.000 0.504 373 T N -1.103 113.580 114.554 0.215 0.000 3.010 373 T HA 0.168 4.504 4.350 -0.023 0.000 0.253 373 T C -0.250 174.529 174.700 0.132 0.000 0.939 373 T CA 0.580 62.771 62.100 0.152 0.000 0.910 373 T CB 0.315 69.211 68.868 0.046 0.000 1.226 373 T HN 0.855 nan 8.240 nan 0.000 0.508 374 S N 0.524 116.327 115.700 0.172 0.000 2.701 374 S HA 0.480 4.936 4.470 -0.023 0.000 0.267 374 S C -1.663 173.057 174.600 0.200 0.000 1.034 374 S CA -1.229 57.063 58.200 0.153 0.000 0.867 374 S CB 0.541 63.778 63.200 0.062 0.000 1.123 374 S HN 0.482 nan 8.310 nan 0.000 0.470 375 I N -0.961 119.703 120.570 0.156 0.000 2.846 375 I HA 0.963 5.119 4.170 -0.023 0.000 0.307 375 I C -0.484 175.559 176.117 -0.123 0.000 1.053 375 I CA -0.784 60.553 61.300 0.062 0.000 1.050 375 I CB 2.224 40.347 38.000 0.204 0.000 1.239 375 I HN 1.036 nan 8.210 nan 0.000 0.439 376 S N 1.990 117.486 115.700 -0.341 0.000 2.607 376 S HA 1.030 5.486 4.470 -0.023 0.000 0.273 376 S C -0.392 173.622 174.600 -0.977 0.000 1.148 376 S CA -0.145 57.615 58.200 -0.734 0.000 0.833 376 S CB 1.668 64.585 63.200 -0.471 0.000 1.130 376 S HN 1.557 nan 8.310 nan 0.000 0.470 377 G N 0.212 108.142 108.800 -1.449 0.000 2.498 377 G HA2 0.595 4.542 3.960 -0.023 0.000 0.181 377 G HA3 0.595 4.542 3.960 -0.023 0.000 0.181 377 G C -0.825 173.736 174.900 -0.564 0.000 1.169 377 G CA 0.238 44.857 45.100 -0.802 0.000 0.992 377 G HN 1.877 nan 8.290 nan 0.000 0.490 378 T N -2.071 112.431 114.554 -0.087 0.000 2.868 378 T HA 0.773 5.109 4.350 -0.023 0.000 0.306 378 T C -1.033 173.873 174.700 0.344 0.000 1.224 378 T CA -0.292 61.860 62.100 0.086 0.000 1.012 378 T CB 1.943 70.794 68.868 -0.029 0.000 1.221 378 T HN 1.908 nan 8.240 nan 0.000 0.499 379 Y N -0.915 119.519 120.300 0.223 0.000 2.615 379 Y HA 0.947 5.484 4.550 -0.022 0.000 0.341 379 Y C 0.038 176.023 175.900 0.142 0.000 1.089 379 Y CA -0.639 57.575 58.100 0.189 0.000 1.049 379 Y CB 1.359 39.940 38.460 0.202 0.000 1.296 379 Y HN 1.286 nan 8.280 nan 0.000 0.470 380 G N 0.331 109.310 108.800 0.298 0.000 2.344 380 G HA2 0.219 4.165 3.960 -0.023 0.000 0.282 380 G HA3 0.219 4.165 3.960 -0.023 0.000 0.282 380 G C -2.054 172.974 174.900 0.213 0.000 1.281 380 G CA -1.287 43.921 45.100 0.180 0.000 0.877 380 G HN 0.737 nan 8.290 nan 0.000 0.494 381 Q N -0.610 119.290 119.800 0.166 0.000 2.327 381 Q HA 0.527 4.854 4.340 -0.023 0.000 0.254 381 Q C -1.314 174.825 176.000 0.232 0.000 0.952 381 Q CA -0.123 55.791 55.803 0.184 0.000 0.884 381 Q CB 1.864 30.672 28.738 0.117 0.000 1.224 381 Q HN 0.579 nan 8.270 nan 0.000 0.422 382 Y N 0.834 121.213 120.300 0.132 0.000 2.433 382 Y HA 0.391 4.926 4.550 -0.024 0.000 0.337 382 Y C -1.577 174.445 175.900 0.203 0.000 1.026 382 Y CA -0.919 57.234 58.100 0.089 0.000 1.037 382 Y CB 1.581 40.014 38.460 -0.044 0.000 1.245 382 Y HN 0.492 nan 8.280 nan 0.000 0.443 383 K N 5.992 125.996 120.400 -0.660 0.000 2.323 383 K HA 0.376 4.682 4.320 -0.023 0.000 0.259 383 K C -1.356 174.984 176.600 -0.434 0.000 0.947 383 K CA -0.497 55.606 56.287 -0.305 0.000 0.819 383 K CB 1.010 33.426 32.500 -0.140 0.000 1.109 383 K HN 0.641 nan 8.250 nan 0.000 0.429 384 F N 3.867 123.738 119.950 -0.131 0.000 2.480 384 F HA 0.339 4.850 4.527 -0.025 0.000 0.258 384 F C 1.408 177.254 175.800 0.077 0.000 0.941 384 F CA 0.810 58.810 58.000 0.001 0.000 1.085 384 F CB 0.029 39.184 39.000 0.257 0.000 1.222 384 F HN 0.556 nan 8.300 nan 0.000 0.724 385 K N -0.302 120.101 120.400 0.005 0.000 2.312 385 K HA 0.127 4.434 4.320 -0.023 0.000 0.206 385 K C 0.051 176.658 176.600 0.011 0.000 1.121 385 K CA 0.049 56.258 56.287 -0.129 0.000 0.923 385 K CB 0.015 32.401 32.500 -0.190 0.000 1.162 385 K HN 0.178 nan 8.250 nan 0.000 0.478 386 D N 0.739 121.210 120.400 0.118 0.000 2.423 386 D HA 0.108 4.735 4.640 -0.023 0.000 0.255 386 D C -0.787 175.500 176.300 -0.020 0.000 1.174 386 D CA -0.253 53.725 54.000 -0.036 0.000 1.008 386 D CB 1.943 42.603 40.800 -0.232 0.000 1.101 386 D HN -0.139 nan 8.370 nan 0.000 0.516 387 V N 1.318 121.118 119.914 -0.191 0.000 2.481 387 V HA 0.347 4.453 4.120 -0.023 0.000 0.286 387 V C -0.785 175.173 176.094 -0.225 0.000 1.042 387 V CA -0.107 62.155 62.300 -0.063 0.000 0.928 387 V CB 0.581 32.387 31.823 -0.028 0.000 0.986 387 V HN 0.306 nan 8.190 nan 0.000 0.462 388 F N 1.520 121.576 119.950 0.178 0.000 2.603 388 F HA 0.569 5.081 4.527 -0.026 0.000 0.317 388 F C 0.258 176.176 175.800 0.197 0.000 1.066 388 F CA -0.883 57.249 58.000 0.219 0.000 0.941 388 F CB 2.107 41.304 39.000 0.328 0.000 1.291 388 F HN 0.191 nan 8.300 nan 0.000 0.472 389 T N 1.056 115.838 114.554 0.380 0.000 2.788 389 T HA 0.596 4.932 4.350 -0.023 0.000 0.296 389 T C -0.223 174.648 174.700 0.285 0.000 1.009 389 T CA -0.569 61.709 62.100 0.296 0.000 0.949 389 T CB 0.788 69.794 68.868 0.229 0.000 0.946 389 T HN 0.825 nan 8.240 nan 0.000 0.453 390 T N 0.340 115.054 114.554 0.267 0.000 2.804 390 T HA 0.663 4.999 4.350 -0.023 0.000 0.290 390 T C -0.309 174.530 174.700 0.233 0.000 1.099 390 T CA -1.064 61.161 62.100 0.209 0.000 1.011 390 T CB 0.901 69.850 68.868 0.135 0.000 1.291 390 T HN 0.243 nan 8.240 nan 0.000 0.523 391 I N 2.779 123.473 120.570 0.207 0.000 2.683 391 I HA 0.139 4.295 4.170 -0.023 0.000 0.286 391 I C 1.818 178.041 176.117 0.177 0.000 1.175 391 I CA 0.439 61.898 61.300 0.264 0.000 1.429 391 I CB 0.756 38.909 38.000 0.255 0.000 1.371 391 I HN 1.094 nan 8.210 nan 0.000 0.569 392 T N 0.882 115.551 114.554 0.192 0.000 3.026 392 T HA 0.117 4.453 4.350 -0.023 0.000 0.245 392 T C 0.651 175.401 174.700 0.084 0.000 1.004 392 T CA 0.094 62.256 62.100 0.102 0.000 1.069 392 T CB 0.284 69.220 68.868 0.113 0.000 1.005 392 T HN 0.610 nan 8.240 nan 0.000 0.472 393 S N 0.532 116.290 115.700 0.097 0.000 2.599 393 S HA 0.816 5.272 4.470 -0.023 0.000 0.287 393 S C -1.614 173.010 174.600 0.039 0.000 1.105 393 S CA -0.864 57.370 58.200 0.056 0.000 0.899 393 S CB 2.409 65.607 63.200 -0.004 0.000 1.100 393 S HN 0.337 nan 8.310 nan 0.000 0.482 394 L N 1.319 122.557 121.223 0.025 0.000 2.588 394 L HA 0.694 5.021 4.340 -0.023 0.000 0.263 394 L C -1.083 175.740 176.870 -0.078 0.000 0.935 394 L CA 0.173 54.983 54.840 -0.050 0.000 0.891 394 L CB 1.965 44.050 42.059 0.044 0.000 1.318 394 L HN 0.958 nan 8.230 nan 0.000 0.409 395 S N 3.301 118.845 115.700 -0.259 0.000 2.638 395 S HA 0.817 5.273 4.470 -0.023 0.000 0.302 395 S C -1.179 173.240 174.600 -0.302 0.000 1.096 395 S CA -0.379 57.721 58.200 -0.166 0.000 0.953 395 S CB 1.520 64.632 63.200 -0.148 0.000 1.107 395 S HN 0.331 nan 8.310 nan 0.000 0.503 396 F N 0.768 120.881 119.950 0.272 0.000 2.507 396 F HA 0.485 4.997 4.527 -0.024 0.000 0.325 396 F C 0.544 176.512 175.800 0.279 0.000 1.116 396 F CA -0.548 57.640 58.000 0.314 0.000 0.930 396 F CB 2.004 41.233 39.000 0.382 0.000 1.146 396 F HN 0.329 nan 8.300 nan 0.000 0.447 397 T N 1.470 116.240 114.554 0.360 0.000 2.824 397 T HA 0.592 4.928 4.350 -0.023 0.000 0.280 397 T C 0.045 174.888 174.700 0.239 0.000 0.995 397 T CA -0.670 61.565 62.100 0.224 0.000 1.009 397 T CB 1.474 70.394 68.868 0.088 0.000 0.955 397 T HN 0.722 nan 8.240 nan 0.000 0.452 398 T N -0.573 114.089 114.554 0.179 0.000 2.905 398 T HA 0.354 4.690 4.350 -0.023 0.000 0.283 398 T C 1.335 175.984 174.700 -0.085 0.000 1.031 398 T CA -0.942 61.201 62.100 0.071 0.000 1.002 398 T CB 0.866 69.824 68.868 0.150 0.000 1.200 398 T HN 0.456 nan 8.240 nan 0.000 0.560 399 N N 0.189 118.701 118.700 -0.315 0.000 2.520 399 N HA -0.051 4.676 4.740 -0.023 0.000 0.185 399 N C 1.292 176.717 175.510 -0.142 0.000 1.068 399 N CA 0.809 53.670 53.050 -0.316 0.000 0.911 399 N CB -0.400 37.700 38.487 -0.644 0.000 0.961 399 N HN 0.642 nan 8.380 nan 0.000 0.446 400 L N -1.452 119.718 121.223 -0.089 0.000 2.577 400 L HA 0.484 4.810 4.340 -0.023 0.000 0.225 400 L C 0.842 177.683 176.870 -0.048 0.000 1.053 400 L CA 0.313 55.130 54.840 -0.038 0.000 0.866 400 L CB 0.211 42.272 42.059 0.004 0.000 1.132 400 L HN 0.259 nan 8.230 nan 0.000 0.486 401 A N -0.926 121.857 122.820 -0.061 0.000 2.536 401 A HA 0.675 4.982 4.320 -0.023 0.000 0.293 401 A C -1.083 176.363 177.584 -0.229 0.000 1.119 401 A CA -0.322 51.600 52.037 -0.191 0.000 0.654 401 A CB 1.282 20.080 19.000 -0.337 0.000 1.291 401 A HN -0.120 nan 8.150 nan 0.000 0.439 402 T N 0.495 114.823 114.554 -0.376 0.000 2.863 402 T HA 0.681 5.017 4.350 -0.023 0.000 0.285 402 T C -1.702 172.721 174.700 -0.463 0.000 1.009 402 T CA 0.087 62.032 62.100 -0.258 0.000 0.989 402 T CB 0.739 69.522 68.868 -0.143 0.000 1.004 402 T HN 0.389 nan 8.240 nan 0.000 0.455 403 Y N 0.810 121.173 120.300 0.105 0.000 2.425 403 Y HA 0.649 5.185 4.550 -0.023 0.000 0.344 403 Y C 0.828 176.706 175.900 -0.037 0.000 0.969 403 Y CA -0.173 57.996 58.100 0.116 0.000 1.052 403 Y CB 2.165 40.810 38.460 0.307 0.000 1.215 403 Y HN 1.111 nan 8.280 nan 0.000 0.451 404 G N 2.771 111.335 108.800 -0.394 0.000 2.526 404 G HA2 -0.087 3.859 3.960 -0.023 0.000 0.250 404 G HA3 -0.087 3.859 3.960 -0.023 0.000 0.250 404 G C -2.970 171.624 174.900 -0.510 0.000 1.289 404 G CA -1.280 43.149 45.100 -1.119 0.000 0.947 404 G HN 0.535 nan 8.290 nan 0.000 0.517 405 P HA 0.614 nan 4.420 nan 0.000 0.274 405 P C -0.888 176.082 177.300 -0.551 0.000 1.231 405 P CA -0.004 62.852 63.100 -0.408 0.000 0.790 405 P CB 0.399 31.972 31.700 -0.212 0.000 0.951 406 F N -0.111 119.847 119.950 0.014 0.000 2.522 406 F HA 0.585 5.099 4.527 -0.022 0.000 0.324 406 F C 1.365 177.167 175.800 0.003 0.000 1.077 406 F CA 0.350 58.363 58.000 0.022 0.000 0.944 406 F CB 1.689 40.724 39.000 0.059 0.000 1.175 406 F HN 0.733 nan 8.300 nan 0.000 0.468 407 G N 2.279 111.182 108.800 0.173 0.000 2.598 407 G HA2 -0.209 3.737 3.960 -0.023 0.000 0.244 407 G HA3 -0.209 3.737 3.960 -0.023 0.000 0.244 407 G C -1.158 173.771 174.900 0.048 0.000 1.302 407 G CA -0.741 44.410 45.100 0.085 0.000 0.903 407 G HN 0.671 nan 8.290 nan 0.000 0.575 408 K N 0.268 120.692 120.400 0.041 0.000 2.376 408 K HA 0.684 4.991 4.320 -0.023 0.000 0.257 408 K C 0.575 177.188 176.600 0.022 0.000 0.939 408 K CA 0.072 56.377 56.287 0.029 0.000 0.809 408 K CB 1.746 34.272 32.500 0.043 0.000 1.121 408 K HN 1.226 nan 8.250 nan 0.000 0.425 409 A N 2.028 124.845 122.820 -0.005 0.000 2.587 409 A HA 0.213 4.519 4.320 -0.023 0.000 0.233 409 A C 0.197 177.779 177.584 -0.004 0.000 1.049 409 A CA 0.570 52.595 52.037 -0.020 0.000 0.754 409 A CB -0.066 18.907 19.000 -0.044 0.000 0.977 409 A HN 0.759 nan 8.150 nan 0.000 0.509 410 S N 0.574 116.267 115.700 -0.012 0.000 2.806 410 S HA 0.728 5.185 4.470 -0.023 0.000 0.306 410 S C 0.925 175.496 174.600 -0.049 0.000 1.167 410 S CA 0.048 58.243 58.200 -0.009 0.000 0.847 410 S CB 1.046 64.262 63.200 0.026 0.000 1.216 410 S HN 1.837 nan 8.310 nan 0.000 0.532 411 A N 1.008 123.795 122.820 -0.054 0.000 1.873 411 A HA 0.198 4.505 4.320 -0.023 0.000 0.215 411 A C 1.215 178.728 177.584 -0.118 0.000 1.186 411 A CA 1.557 53.553 52.037 -0.069 0.000 0.616 411 A CB -1.564 17.408 19.000 -0.046 0.000 0.823 411 A HN 0.904 nan 8.150 nan 0.000 0.442 412 T N 1.838 116.268 114.554 -0.206 0.000 2.727 412 T HA 0.423 4.759 4.350 -0.023 0.000 0.295 412 T C 0.261 174.756 174.700 -0.343 0.000 0.915 412 T CA 0.304 62.199 62.100 -0.342 0.000 1.066 412 T CB 0.523 69.010 68.868 -0.635 0.000 0.891 412 T HN 0.519 nan 8.240 nan 0.000 0.516 413 S N 3.015 118.611 115.700 -0.173 0.000 2.690 413 S HA 0.870 5.326 4.470 -0.023 0.000 0.291 413 S C -0.559 174.054 174.600 0.021 0.000 1.138 413 S CA -1.012 57.121 58.200 -0.111 0.000 1.013 413 S CB 0.914 64.027 63.200 -0.145 0.000 1.053 413 S HN 0.670 nan 8.310 nan 0.000 0.539 414 F N -0.642 119.215 119.950 -0.155 0.000 2.613 414 F HA 0.893 5.406 4.527 -0.022 0.000 0.310 414 F C -0.481 175.074 175.800 -0.407 0.000 1.085 414 F CA -0.443 57.372 58.000 -0.308 0.000 0.945 414 F CB 1.425 40.120 39.000 -0.508 0.000 1.298 414 F HN 0.986 nan 8.300 nan 0.000 0.455 415 S N 1.461 116.964 115.700 -0.329 0.000 2.727 415 S HA 0.843 5.299 4.470 -0.023 0.000 0.278 415 S C -1.598 172.848 174.600 -0.257 0.000 1.186 415 S CA -0.928 57.057 58.200 -0.358 0.000 0.836 415 S CB 1.621 64.661 63.200 -0.267 0.000 1.186 415 S HN 0.984 nan 8.310 nan 0.000 0.499 416 I N 0.594 121.072 120.570 -0.153 0.000 2.531 416 I HA 0.415 4.572 4.170 -0.023 0.000 0.283 416 I C -2.935 173.161 176.117 -0.034 0.000 1.083 416 I CA -1.972 59.315 61.300 -0.021 0.000 1.071 416 I CB 1.988 40.033 38.000 0.075 0.000 1.210 416 I HN 0.388 nan 8.210 nan 0.000 0.450 417 P HA 0.411 nan 4.420 nan 0.000 0.273 417 P C -0.650 176.613 177.300 -0.061 0.000 1.428 417 P CA 0.166 63.255 63.100 -0.019 0.000 0.995 417 P CB 0.969 32.709 31.700 0.066 0.000 1.286 418 I N 3.320 123.708 120.570 -0.303 0.000 2.769 418 I HA 0.469 4.625 4.170 -0.023 0.000 0.298 418 I C -0.940 174.804 176.117 -0.621 0.000 1.128 418 I CA -0.760 60.394 61.300 -0.245 0.000 1.031 418 I CB 2.130 40.096 38.000 -0.056 0.000 1.235 418 I HN 0.347 nan 8.210 nan 0.000 0.423 419 H N 4.536 123.648 119.070 0.071 0.000 3.037 419 H HA 0.276 4.818 4.556 -0.023 0.000 0.355 419 H C -0.522 174.854 175.328 0.079 0.000 1.263 419 H CA -0.722 55.368 56.048 0.070 0.000 1.129 419 H CB 1.657 31.451 29.762 0.053 0.000 1.861 419 H HN 0.726 nan 8.280 nan 0.000 0.546 420 N N 1.264 120.090 118.700 0.209 0.000 2.776 420 N HA -0.187 4.540 4.740 -0.023 0.000 0.249 420 N C -0.941 174.652 175.510 0.138 0.000 1.111 420 N CA 0.997 54.141 53.050 0.157 0.000 0.711 420 N CB -0.794 37.770 38.487 0.128 0.000 1.065 420 N HN 0.837 nan 8.380 nan 0.000 0.556 421 N N -0.504 118.292 118.700 0.160 0.000 2.697 421 N HA 0.652 5.379 4.740 -0.023 0.000 0.272 421 N C -0.483 175.167 175.510 0.234 0.000 1.381 421 N CA -0.734 52.408 53.050 0.153 0.000 0.797 421 N CB 1.055 39.615 38.487 0.122 0.000 1.523 421 N HN 0.245 nan 8.380 nan 0.000 0.518 422 M N -0.981 118.741 119.600 0.203 0.000 2.446 422 M HA 0.468 4.934 4.480 -0.023 0.000 0.294 422 M C -1.451 174.970 176.300 0.201 0.000 1.158 422 M CA -1.063 54.410 55.300 0.289 0.000 0.899 422 M CB 2.101 34.841 32.600 0.234 0.000 1.687 422 M HN 0.067 nan 8.290 nan 0.000 0.455 423 V N 3.427 123.467 119.914 0.211 0.000 2.427 423 V HA 0.129 4.236 4.120 -0.023 0.000 0.268 423 V C 1.083 177.243 176.094 0.110 0.000 1.046 423 V CA -0.213 62.140 62.300 0.088 0.000 0.970 423 V CB 0.895 32.716 31.823 -0.003 0.000 1.001 423 V HN 0.820 nan 8.190 nan 0.000 0.476 424 V N 2.238 122.204 119.914 0.086 0.000 3.621 424 V HA 0.734 4.840 4.120 -0.023 0.000 0.285 424 V C 0.707 176.857 176.094 0.092 0.000 1.346 424 V CA 0.827 63.180 62.300 0.088 0.000 1.104 424 V CB -0.113 31.744 31.823 0.056 0.000 0.913 424 V HN 0.910 nan 8.190 nan 0.000 0.432 425 G N -0.717 108.142 108.800 0.097 0.000 2.451 425 G HA2 0.579 4.525 3.960 -0.023 0.000 0.292 425 G HA3 0.579 4.525 3.960 -0.023 0.000 0.292 425 G C -1.907 173.036 174.900 0.072 0.000 1.427 425 G CA -0.671 44.584 45.100 0.259 0.000 0.792 425 G HN 0.069 nan 8.290 nan 0.000 0.498 426 F N -0.406 119.708 119.950 0.274 0.000 2.620 426 F HA 0.837 5.350 4.527 -0.023 0.000 0.320 426 F C 0.320 176.142 175.800 0.036 0.000 1.069 426 F CA -0.473 57.568 58.000 0.068 0.000 0.953 426 F CB 2.725 41.745 39.000 0.035 0.000 1.322 426 F HN 0.894 nan 8.300 nan 0.000 0.479 427 H N -1.332 117.491 119.070 -0.412 0.000 3.042 427 H HA 0.877 5.419 4.556 -0.024 0.000 0.346 427 H C -0.530 174.017 175.328 -1.302 0.000 1.294 427 H CA -0.997 54.444 56.048 -1.011 0.000 1.141 427 H CB 1.747 31.101 29.762 -0.679 0.000 1.872 427 H HN 0.877 nan 8.280 nan 0.000 0.541 428 G N 0.216 107.982 108.800 -1.723 0.000 2.498 428 G HA2 0.419 4.366 3.960 -0.023 0.000 0.181 428 G HA3 0.419 4.366 3.960 -0.023 0.000 0.181 428 G C -1.629 172.697 174.900 -0.956 0.000 1.169 428 G CA -1.208 43.249 45.100 -1.071 0.000 0.992 428 G HN 0.675 nan 8.290 nan 0.000 0.490 429 R N -0.581 119.753 120.500 -0.277 0.000 2.604 429 R HA 0.757 5.083 4.340 -0.023 0.000 0.281 429 R C -0.874 175.695 176.300 0.448 0.000 1.020 429 R CA -0.237 55.929 56.100 0.111 0.000 0.899 429 R CB 2.272 32.593 30.300 0.035 0.000 1.205 429 R HN 1.138 nan 8.270 nan 0.000 0.450 430 A N 0.763 123.870 122.820 0.478 0.000 2.587 430 A HA 0.882 5.189 4.320 -0.023 0.000 0.293 430 A C -0.672 177.022 177.584 0.183 0.000 1.087 430 A CA -0.113 52.112 52.037 0.314 0.000 0.692 430 A CB 2.026 21.176 19.000 0.251 0.000 1.291 430 A HN 0.793 nan 8.150 nan 0.000 0.407 431 G N -0.547 108.299 108.800 0.076 0.000 3.481 431 G HA2 0.405 4.351 3.960 -0.023 0.000 0.180 431 G HA3 0.405 4.351 3.960 -0.023 0.000 0.180 431 G C -0.096 174.713 174.900 -0.151 0.000 1.345 431 G CA 0.720 45.821 45.100 0.002 0.000 1.104 431 G HN 0.449 nan 8.290 nan 0.000 0.749 432 D N -0.185 120.025 120.400 -0.316 0.000 2.178 432 D HA 0.137 4.763 4.640 -0.023 0.000 0.202 432 D C 0.194 175.923 176.300 -0.953 0.000 0.974 432 D CA 1.192 54.742 54.000 -0.749 0.000 0.841 432 D CB 0.018 40.125 40.800 -1.155 0.000 0.953 432 D HN 0.364 nan 8.370 nan 0.000 0.478 433 Y N -1.473 118.738 120.300 -0.148 0.000 2.790 433 Y HA 0.412 4.951 4.550 -0.019 0.000 0.323 433 Y C -0.446 175.436 175.900 -0.031 0.000 1.230 433 Y CA -1.516 56.492 58.100 -0.155 0.000 1.121 433 Y CB 0.708 39.010 38.460 -0.263 0.000 1.328 433 Y HN -0.357 nan 8.280 nan 0.000 0.514 434 L N 2.242 123.575 121.223 0.183 0.000 2.375 434 L HA 0.290 4.616 4.340 -0.023 0.000 0.276 434 L C -0.172 176.823 176.870 0.207 0.000 1.162 434 L CA -0.032 54.930 54.840 0.203 0.000 0.991 434 L CB -0.813 41.362 42.059 0.193 0.000 1.315 434 L HN 0.589 nan 8.230 nan 0.000 0.431 435 D N 2.846 123.373 120.400 0.211 0.000 2.116 435 D HA -0.037 4.589 4.640 -0.023 0.000 0.193 435 D C 0.502 176.858 176.300 0.094 0.000 0.998 435 D CA 1.909 56.009 54.000 0.167 0.000 0.836 435 D CB 0.105 40.998 40.800 0.155 0.000 0.951 435 D HN 0.621 nan 8.370 nan 0.000 0.449 436 A N -0.811 122.064 122.820 0.092 0.000 2.594 436 A HA 0.693 4.999 4.320 -0.023 0.000 0.295 436 A C -1.642 175.945 177.584 0.004 0.000 1.071 436 A CA -0.606 51.412 52.037 -0.032 0.000 0.685 436 A CB 1.363 20.272 19.000 -0.151 0.000 1.285 436 A HN 0.120 nan 8.150 nan 0.000 0.405 437 I N 0.509 121.045 120.570 -0.057 0.000 2.752 437 I HA 0.736 4.893 4.170 -0.023 0.000 0.295 437 I C -0.028 175.998 176.117 -0.152 0.000 1.219 437 I CA -0.119 61.174 61.300 -0.011 0.000 1.030 437 I CB 2.213 40.407 38.000 0.322 0.000 1.259 437 I HN 1.080 nan 8.210 nan 0.000 0.423 438 G N 6.256 114.769 108.800 -0.479 0.000 2.921 438 G HA2 0.752 4.698 3.960 -0.023 0.000 0.291 438 G HA3 0.752 4.698 3.960 -0.023 0.000 0.291 438 G C -1.513 173.018 174.900 -0.615 0.000 1.370 438 G CA -0.757 43.954 45.100 -0.647 0.000 0.847 438 G HN 0.822 nan 8.290 nan 0.000 0.532 439 I N -3.206 117.081 120.570 -0.472 0.000 2.934 439 I HA 0.757 4.914 4.170 -0.023 0.000 0.306 439 I C -1.563 174.367 176.117 -0.312 0.000 1.110 439 I CA -1.341 59.722 61.300 -0.394 0.000 1.019 439 I CB 2.584 40.439 38.000 -0.242 0.000 1.227 439 I HN 0.311 nan 8.210 nan 0.000 0.434 440 F N 3.650 123.577 119.950 -0.038 0.000 2.427 440 F HA 0.665 5.178 4.527 -0.024 0.000 0.346 440 F C 0.251 176.024 175.800 -0.044 0.000 1.120 440 F CA -0.851 57.135 58.000 -0.023 0.000 1.033 440 F CB 2.074 41.054 39.000 -0.032 0.000 1.126 440 F HN 0.418 nan 8.300 nan 0.000 0.462 441 V N 0.490 120.503 119.914 0.165 0.000 3.001 441 V HA 0.719 4.825 4.120 -0.023 0.000 0.314 441 V C -0.968 175.182 176.094 0.094 0.000 1.099 441 V CA -1.018 61.348 62.300 0.110 0.000 0.989 441 V CB 2.165 34.043 31.823 0.092 0.000 1.040 441 V HN 0.747 nan 8.190 nan 0.000 0.434 442 K N 2.196 122.645 120.400 0.082 0.000 2.426 442 K HA 0.624 4.930 4.320 -0.023 0.000 0.251 442 K C -2.975 173.662 176.600 0.060 0.000 0.941 442 K CA -2.062 54.259 56.287 0.057 0.000 0.808 442 K CB 2.707 35.231 32.500 0.040 0.000 1.265 442 K HN 0.564 nan 8.250 nan 0.000 0.432 443 P HA 0.114 nan 4.420 nan 0.000 0.265 443 P C -0.991 176.330 177.300 0.035 0.000 1.193 443 P CA 0.470 63.598 63.100 0.046 0.000 0.765 443 P CB 0.532 32.251 31.700 0.031 0.000 0.823 444 D N 0.000 120.430 120.400 0.050 0.000 6.856 444 D HA 0.000 4.626 4.640 -0.023 0.000 0.175 444 D CA 0.000 54.016 54.000 0.027 0.000 0.868 444 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 444 D HN 0.000 nan 8.370 nan 0.000 0.683