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 3mq9_1_G DATA FIRST_RESID 4 DATA SEQUENCE EGKLVIWING DKGYNGLAEV GKKFEKDTGI KVTVEHPDKL EEKFPQVAAT DATA SEQUENCE GDGPDIIFWA HDRFGGYAQS GLLAEITPDK AFQDKLYPFT WDAVRYNGKL DATA SEQUENCE IAYPIAVEAL SLIYNKDLLP NPPKTWEEIP ALDKELKAKG KSALMFNLQE DATA SEQUENCE PYFTWPLIAA DGGYAFKYEN GKYDIKDVGV DNAGAKAGLT FLVDLIKNKH DATA SEQUENCE MNADTDYSIA EAAFNKGETA MTINGPWAWS NIDTSKVNYG VTVLPTFKGQ DATA SEQUENCE PSKPFVGVLS AGINAASPNK ELAKEFLENY LLTDEGLEAV NKDKPLGAVA DATA SEQUENCE LKSYEEELAK DPRIAATMEN AQKGEIMPNI PQMSAFWYAV RTAVINAASG DATA SEQUENCE RQTVDEALKD AQTRITAARD GLRAVXEARN VTHLLQQELT EAQKGFQDVE DATA SEQUENCE AQAATANHTV XALXASLDAE KAQGQKKVEE LEGEITTLNH KLQDASAEVE DATA SEQUENCE RLRR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.593 176.600 -0.012 0.000 1.382 4 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 4 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 5 G N 3.165 111.961 108.800 -0.008 0.000 2.182 5 G HA2 -0.306 3.655 3.960 0.000 0.000 0.248 5 G HA3 -0.306 3.655 3.960 0.000 0.000 0.248 5 G C -0.307 174.591 174.900 -0.003 0.000 1.042 5 G CA 0.597 45.695 45.100 -0.004 0.000 0.775 5 G HN 0.748 nan 8.290 nan 0.000 0.501 6 K N -0.975 119.423 120.400 -0.004 0.000 2.569 6 K HA 0.651 4.971 4.320 0.000 0.000 0.259 6 K C -1.208 175.378 176.600 -0.023 0.000 0.932 6 K CA -1.226 55.057 56.287 -0.007 0.000 0.833 6 K CB 1.559 34.053 32.500 -0.010 0.000 1.340 6 K HN 0.150 nan 8.250 nan 0.000 0.429 7 L N 2.812 124.014 121.223 -0.036 0.000 2.298 7 L HA 0.427 4.767 4.340 0.000 0.000 0.284 7 L C -0.812 176.004 176.870 -0.090 0.000 1.013 7 L CA -1.245 53.542 54.840 -0.088 0.000 0.824 7 L CB 1.855 43.815 42.059 -0.165 0.000 1.221 7 L HN 0.536 nan 8.230 nan 0.000 0.418 8 V N 6.521 126.390 119.914 -0.076 0.000 2.357 8 V HA 0.530 4.651 4.120 0.000 0.000 0.284 8 V C -0.237 175.837 176.094 -0.033 0.000 1.018 8 V CA -0.227 62.057 62.300 -0.028 0.000 0.841 8 V CB 1.540 33.358 31.823 -0.010 0.000 0.991 8 V HN 0.542 nan 8.190 nan 0.000 0.437 9 I N 6.880 127.495 120.570 0.075 0.000 2.404 9 I HA 0.464 4.634 4.170 0.000 0.000 0.293 9 I C -0.999 175.374 176.117 0.427 0.000 0.992 9 I CA -0.476 60.916 61.300 0.153 0.000 1.149 9 I CB 1.807 39.911 38.000 0.174 0.000 1.315 9 I HN 0.540 nan 8.210 nan 0.000 0.446 10 W N 7.222 128.590 121.300 0.113 0.000 2.469 10 W HA 0.709 5.369 4.660 0.000 0.000 0.320 10 W C -0.361 176.337 176.519 0.299 0.000 1.086 10 W CA -0.988 56.446 57.345 0.148 0.000 1.211 10 W CB 1.234 30.739 29.460 0.075 0.000 1.298 10 W HN 0.197 nan 8.180 nan 0.000 0.525 11 I N 3.149 123.999 120.570 0.467 0.000 2.775 11 I HA 0.221 4.391 4.170 0.000 0.000 0.295 11 I C -0.468 175.824 176.117 0.291 0.000 1.287 11 I CA -0.779 60.784 61.300 0.438 0.000 1.029 11 I CB 1.630 39.837 38.000 0.346 0.000 1.282 11 I HN 0.299 nan 8.210 nan 0.000 0.426 12 N N 3.723 122.605 118.700 0.304 0.000 2.441 12 N HA 0.184 4.924 4.740 0.000 0.000 0.251 12 N C 1.135 176.698 175.510 0.088 0.000 1.242 12 N CA 1.332 54.513 53.050 0.218 0.000 0.898 12 N CB 1.519 40.028 38.487 0.036 0.000 1.100 12 N HN 0.751 nan 8.380 nan 0.000 0.443 13 G N 1.463 110.296 108.800 0.055 0.000 2.450 13 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 13 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 13 G C 0.867 175.810 174.900 0.071 0.000 1.130 13 G CA 1.219 46.298 45.100 -0.035 0.000 0.760 13 G HN 0.860 nan 8.290 nan 0.000 0.557 14 D N -0.054 120.365 120.400 0.033 0.000 2.363 14 D HA 0.018 4.659 4.640 0.000 0.000 0.226 14 D C 0.964 177.272 176.300 0.013 0.000 1.020 14 D CA 0.292 54.302 54.000 0.016 0.000 0.892 14 D CB 0.057 40.836 40.800 -0.035 0.000 0.900 14 D HN 0.059 nan 8.370 nan 0.000 0.531 15 K N 0.218 120.641 120.400 0.038 0.000 2.098 15 K HA 0.469 4.789 4.320 0.000 0.000 0.244 15 K C 0.900 177.519 176.600 0.032 0.000 1.014 15 K CA -0.466 55.826 56.287 0.009 0.000 0.917 15 K CB 0.505 32.991 32.500 -0.023 0.000 1.072 15 K HN 0.074 nan 8.250 nan 0.000 0.477 16 G N 1.821 110.592 108.800 -0.048 0.000 2.985 16 G HA2 0.135 4.096 3.960 0.000 0.000 0.282 16 G HA3 0.135 4.096 3.960 0.000 0.000 0.282 16 G C 0.719 175.560 174.900 -0.098 0.000 0.791 16 G CA -0.222 44.806 45.100 -0.119 0.000 1.934 16 G HN 0.626 nan 8.290 nan 0.000 0.563 17 Y N 0.039 120.295 120.300 -0.073 0.000 2.395 17 Y HA -0.005 4.545 4.550 0.000 0.000 0.293 17 Y C 2.054 177.952 175.900 -0.003 0.000 1.123 17 Y CA 0.842 58.922 58.100 -0.034 0.000 1.227 17 Y CB -0.361 38.087 38.460 -0.019 0.000 1.012 17 Y HN 0.377 nan 8.280 nan 0.000 0.552 18 N N 0.908 119.371 118.700 -0.394 0.000 2.244 18 N HA -0.068 4.673 4.740 0.000 0.000 0.183 18 N C 2.148 177.614 175.510 -0.072 0.000 1.016 18 N CA 1.156 54.090 53.050 -0.193 0.000 0.866 18 N CB -0.441 37.878 38.487 -0.279 0.000 0.980 18 N HN 0.558 nan 8.380 nan 0.000 0.430 19 G N 1.244 109.990 108.800 -0.091 0.000 2.421 19 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 19 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 19 G C 1.424 176.334 174.900 0.017 0.000 1.171 19 G CA 0.413 45.491 45.100 -0.037 0.000 0.775 19 G HN 0.157 nan 8.290 nan 0.000 0.543 20 L N 1.495 122.737 121.223 0.032 0.000 2.079 20 L HA 0.084 4.425 4.340 0.000 0.000 0.210 20 L C 3.083 180.056 176.870 0.171 0.000 1.081 20 L CA 2.042 56.947 54.840 0.109 0.000 0.752 20 L CB -0.714 41.406 42.059 0.102 0.000 0.896 20 L HN 0.255 nan 8.230 nan 0.000 0.433 21 A N -1.032 121.872 122.820 0.138 0.000 1.940 21 A HA -0.202 4.118 4.320 0.000 0.000 0.219 21 A C 2.159 179.818 177.584 0.125 0.000 1.176 21 A CA 1.734 53.852 52.037 0.136 0.000 0.631 21 A CB -0.542 18.532 19.000 0.123 0.000 0.814 21 A HN 0.526 nan 8.150 nan 0.000 0.446 22 E N -0.192 120.068 120.200 0.099 0.000 2.150 22 E HA -0.099 4.251 4.350 0.000 0.000 0.193 22 E C 2.156 178.841 176.600 0.141 0.000 0.985 22 E CA 1.246 57.704 56.400 0.096 0.000 0.814 22 E CB -0.393 29.342 29.700 0.059 0.000 0.752 22 E HN 0.441 nan 8.360 nan 0.000 0.466 23 V N 0.502 120.520 119.914 0.174 0.000 2.427 23 V HA -0.135 3.985 4.120 0.000 0.000 0.248 23 V C 2.349 178.685 176.094 0.403 0.000 1.051 23 V CA 1.810 64.258 62.300 0.248 0.000 1.048 23 V CB -0.818 31.127 31.823 0.203 0.000 0.666 23 V HN 0.292 nan 8.190 nan 0.000 0.456 24 G N -0.502 108.519 108.800 0.367 0.000 2.484 24 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 24 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 24 G C 1.654 176.693 174.900 0.232 0.000 1.130 24 G CA 0.411 45.684 45.100 0.288 0.000 0.784 24 G HN 0.475 nan 8.290 nan 0.000 0.543 25 K N 0.036 120.548 120.400 0.186 0.000 2.211 25 K HA 0.130 4.451 4.320 0.000 0.000 0.201 25 K C 2.316 179.000 176.600 0.140 0.000 1.052 25 K CA 0.243 56.609 56.287 0.132 0.000 0.973 25 K CB 0.035 32.595 32.500 0.100 0.000 0.766 25 K HN -0.016 nan 8.250 nan 0.000 0.466 26 K N 0.149 120.662 120.400 0.189 0.000 2.280 26 K HA -0.107 4.214 4.320 0.000 0.000 0.202 26 K C 1.747 178.490 176.600 0.237 0.000 1.047 26 K CA 0.991 57.410 56.287 0.220 0.000 0.942 26 K CB -0.038 32.622 32.500 0.266 0.000 0.739 26 K HN 0.106 nan 8.250 nan 0.000 0.457 27 F N 1.655 121.615 119.950 0.016 0.000 2.317 27 F HA -0.015 4.512 4.527 0.000 0.000 0.293 27 F C 2.308 178.039 175.800 -0.116 0.000 1.085 27 F CA 0.874 58.742 58.000 -0.219 0.000 1.390 27 F CB 0.082 39.020 39.000 -0.102 0.000 1.077 27 F HN 0.013 nan 8.300 nan 0.000 0.517 28 E N 0.296 120.508 120.200 0.020 0.000 2.204 28 E HA -0.244 4.107 4.350 0.000 0.000 0.195 28 E C 2.168 178.716 176.600 -0.087 0.000 0.990 28 E CA 1.041 57.406 56.400 -0.057 0.000 0.821 28 E CB -0.037 29.678 29.700 0.026 0.000 0.750 28 E HN 0.396 nan 8.360 nan 0.000 0.477 29 K N 0.285 120.660 120.400 -0.042 0.000 1.991 29 K HA -0.131 4.189 4.320 0.000 0.000 0.207 29 K C 1.323 177.887 176.600 -0.060 0.000 1.045 29 K CA 1.799 58.071 56.287 -0.025 0.000 0.937 29 K CB 0.102 32.618 32.500 0.027 0.000 0.720 29 K HN 0.004 nan 8.250 nan 0.000 0.438 30 D N -0.618 119.739 120.400 -0.072 0.000 2.347 30 D HA -0.067 4.573 4.640 0.000 0.000 0.215 30 D C 1.297 177.506 176.300 -0.151 0.000 0.976 30 D CA 1.205 55.174 54.000 -0.051 0.000 0.884 30 D CB 0.411 41.267 40.800 0.093 0.000 0.915 30 D HN 0.456 nan 8.370 nan 0.000 0.526 31 T N -5.014 109.357 114.554 -0.305 0.000 3.238 31 T HA 0.436 4.787 4.350 0.000 0.000 0.242 31 T C 1.723 176.301 174.700 -0.203 0.000 0.980 31 T CA 0.396 62.317 62.100 -0.298 0.000 1.235 31 T CB 0.692 69.251 68.868 -0.516 0.000 1.069 31 T HN 0.052 nan 8.240 nan 0.000 0.407 32 G N 1.043 109.709 108.800 -0.223 0.000 2.273 32 G HA2 0.000 3.961 3.960 0.000 0.000 0.162 32 G HA3 0.000 3.961 3.960 0.000 0.000 0.162 32 G C -0.189 174.648 174.900 -0.106 0.000 1.006 32 G CA -0.399 44.626 45.100 -0.126 0.000 0.704 32 G HN 0.490 nan 8.290 nan 0.000 0.487 33 I N 1.992 122.473 120.570 -0.149 0.000 2.337 33 I HA 0.297 4.467 4.170 0.000 0.000 0.291 33 I C 0.765 176.880 176.117 -0.003 0.000 1.046 33 I CA -0.650 60.615 61.300 -0.058 0.000 1.324 33 I CB 1.172 39.164 38.000 -0.012 0.000 1.409 33 I HN 0.031 nan 8.210 nan 0.000 0.494 34 K N 5.414 125.817 120.400 0.004 0.000 2.350 34 K HA 0.356 4.676 4.320 0.000 0.000 0.279 34 K C -1.052 175.558 176.600 0.016 0.000 1.027 34 K CA -0.181 56.115 56.287 0.015 0.000 0.969 34 K CB 0.912 33.417 32.500 0.008 0.000 0.954 34 K HN 0.355 nan 8.250 nan 0.000 0.474 35 V N 3.794 123.717 119.914 0.015 0.000 2.443 35 V HA 0.188 4.308 4.120 0.000 0.000 0.293 35 V C -0.576 175.513 176.094 -0.008 0.000 1.021 35 V CA -0.752 61.522 62.300 -0.043 0.000 0.848 35 V CB 1.864 33.605 31.823 -0.136 0.000 0.998 35 V HN 0.786 nan 8.190 nan 0.000 0.424 36 T N 4.622 119.180 114.554 0.005 0.000 2.770 36 T HA 0.522 4.873 4.350 0.000 0.000 0.283 36 T C -0.231 174.525 174.700 0.095 0.000 0.988 36 T CA -0.358 61.775 62.100 0.055 0.000 0.957 36 T CB 1.511 70.413 68.868 0.056 0.000 0.930 36 T HN 0.333 nan 8.240 nan 0.000 0.443 37 V N 4.361 124.355 119.914 0.133 0.000 2.383 37 V HA 0.447 4.567 4.120 0.000 0.000 0.275 37 V C 0.174 176.376 176.094 0.180 0.000 1.036 37 V CA -0.685 61.731 62.300 0.192 0.000 0.889 37 V CB 1.044 33.009 31.823 0.237 0.000 0.985 37 V HN 0.845 nan 8.190 nan 0.000 0.459 38 E N 3.024 123.322 120.200 0.162 0.000 2.320 38 E HA 0.568 4.918 4.350 0.000 0.000 0.264 38 E C -0.823 175.728 176.600 -0.082 0.000 0.923 38 E CA -0.773 55.621 56.400 -0.010 0.000 0.796 38 E CB 1.902 31.563 29.700 -0.065 0.000 1.262 38 E HN 0.901 nan 8.360 nan 0.000 0.428 39 H N -0.470 118.405 119.070 -0.326 0.000 2.511 39 H HA 0.300 4.856 4.556 0.000 0.000 0.228 39 H C -2.690 172.437 175.328 -0.336 0.000 1.424 39 H CA -2.213 53.626 56.048 -0.349 0.000 1.321 39 H CB -0.559 28.884 29.762 -0.532 0.000 1.720 39 H HN 0.240 nan 8.280 nan 0.000 0.512 40 P HA 0.007 nan 4.420 nan 0.000 0.266 40 P C 0.203 177.310 177.300 -0.322 0.000 1.195 40 P CA 0.084 62.868 63.100 -0.527 0.000 0.768 40 P CB 1.394 32.578 31.700 -0.860 0.000 0.838 41 D N 2.639 122.903 120.400 -0.226 0.000 2.424 41 D HA 0.020 4.661 4.640 0.000 0.000 0.244 41 D C 0.449 176.673 176.300 -0.126 0.000 1.134 41 D CA 0.327 54.254 54.000 -0.123 0.000 0.881 41 D CB 0.325 41.071 40.800 -0.089 0.000 1.191 41 D HN 0.191 nan 8.370 nan 0.000 0.445 42 K N 0.958 121.317 120.400 -0.067 0.000 3.150 42 K HA -0.202 4.118 4.320 0.000 0.000 0.267 42 K C 1.044 177.562 176.600 -0.138 0.000 1.028 42 K CA 0.222 56.467 56.287 -0.070 0.000 0.753 42 K CB -1.732 30.738 32.500 -0.050 0.000 1.288 42 K HN 0.416 nan 8.250 nan 0.000 0.473 43 L N -0.587 120.516 121.223 -0.201 0.000 2.156 43 L HA -0.001 4.339 4.340 0.000 0.000 0.208 43 L C 2.180 178.962 176.870 -0.146 0.000 1.095 43 L CA 1.729 56.423 54.840 -0.243 0.000 0.770 43 L CB -0.471 41.405 42.059 -0.304 0.000 0.914 43 L HN 0.351 nan 8.230 nan 0.000 0.439 44 E N 1.222 121.126 120.200 -0.492 0.000 2.118 44 E HA -0.293 4.057 4.350 0.000 0.000 0.195 44 E C 1.636 178.197 176.600 -0.065 0.000 0.992 44 E CA 2.063 58.165 56.400 -0.497 0.000 0.804 44 E CB -0.541 28.492 29.700 -1.112 0.000 0.741 44 E HN 0.821 nan 8.360 nan 0.000 0.458 45 E N 0.457 120.614 120.200 -0.072 0.000 2.250 45 E HA 0.045 4.395 4.350 0.000 0.000 0.192 45 E C 2.077 178.693 176.600 0.027 0.000 0.986 45 E CA 0.141 56.544 56.400 0.004 0.000 0.849 45 E CB 0.141 29.834 29.700 -0.011 0.000 0.797 45 E HN 0.186 nan 8.360 nan 0.000 0.482 46 K N 0.308 120.731 120.400 0.039 0.000 2.148 46 K HA -0.112 4.209 4.320 0.000 0.000 0.204 46 K C 1.871 178.589 176.600 0.197 0.000 1.050 46 K CA 0.721 57.071 56.287 0.105 0.000 0.942 46 K CB -0.095 32.452 32.500 0.079 0.000 0.724 46 K HN 0.072 nan 8.250 nan 0.000 0.446 47 F N 2.901 122.890 119.950 0.066 0.000 2.134 47 F HA -0.097 4.430 4.527 0.000 0.000 0.299 47 F C -1.189 174.427 175.800 -0.306 0.000 1.097 47 F CA 0.775 58.692 58.000 -0.138 0.000 1.264 47 F CB -0.839 37.943 39.000 -0.363 0.000 1.001 47 F HN 0.005 nan 8.300 nan 0.000 0.479 48 P HA -0.155 nan 4.420 nan 0.000 0.222 48 P C 1.034 178.136 177.300 -0.331 0.000 1.147 48 P CA 1.402 64.253 63.100 -0.414 0.000 0.790 48 P CB -0.006 31.614 31.700 -0.134 0.000 0.780 49 Q N -0.675 118.986 119.800 -0.231 0.000 2.339 49 Q HA -0.021 4.320 4.340 0.000 0.000 0.205 49 Q C 2.090 177.980 176.000 -0.184 0.000 0.925 49 Q CA 0.728 56.433 55.803 -0.163 0.000 0.898 49 Q CB -0.779 27.910 28.738 -0.081 0.000 1.013 49 Q HN 0.225 nan 8.270 nan 0.000 0.504 50 V N -3.027 116.753 119.914 -0.224 0.000 2.599 50 V HA 0.198 4.318 4.120 0.000 0.000 0.245 50 V C 1.960 177.837 176.094 -0.361 0.000 1.046 50 V CA 1.145 63.315 62.300 -0.218 0.000 1.065 50 V CB -0.890 30.869 31.823 -0.106 0.000 0.703 50 V HN 0.147 nan 8.190 nan 0.000 0.464 51 A N 1.006 123.450 122.820 -0.627 0.000 1.972 51 A HA 0.204 4.525 4.320 0.000 0.000 0.219 51 A C 2.247 179.589 177.584 -0.404 0.000 1.169 51 A CA 1.823 53.470 52.037 -0.650 0.000 0.635 51 A CB -0.881 17.431 19.000 -1.147 0.000 0.810 51 A HN 1.059 nan 8.150 nan 0.000 0.446 52 A N -0.432 122.176 122.820 -0.353 0.000 2.276 52 A HA 0.273 4.594 4.320 0.000 0.000 0.212 52 A C 1.459 178.944 177.584 -0.166 0.000 1.230 52 A CA 1.439 53.337 52.037 -0.231 0.000 0.844 52 A CB -0.765 18.112 19.000 -0.205 0.000 0.860 52 A HN 0.772 nan 8.150 nan 0.000 0.486 53 T N -5.916 108.539 114.554 -0.166 0.000 3.337 53 T HA 0.436 4.786 4.350 0.000 0.000 0.299 53 T C 1.049 175.680 174.700 -0.115 0.000 0.998 53 T CA 0.822 62.850 62.100 -0.120 0.000 0.948 53 T CB -0.151 68.658 68.868 -0.098 0.000 1.170 53 T HN 1.558 nan 8.240 nan 0.000 0.508 54 G N 1.023 109.740 108.800 -0.138 0.000 2.179 54 G HA2 -0.203 3.758 3.960 0.000 0.000 0.257 54 G HA3 -0.203 3.758 3.960 0.000 0.000 0.257 54 G C -0.267 174.559 174.900 -0.124 0.000 1.010 54 G CA 0.369 45.395 45.100 -0.124 0.000 0.736 54 G HN 0.609 nan 8.290 nan 0.000 0.513 55 D N -0.686 119.625 120.400 -0.147 0.000 2.616 55 D HA 0.658 5.298 4.640 0.000 0.000 0.260 55 D C 1.095 177.273 176.300 -0.204 0.000 1.158 55 D CA 0.973 54.894 54.000 -0.133 0.000 1.085 55 D CB 1.111 41.857 40.800 -0.089 0.000 1.222 55 D HN 1.250 nan 8.370 nan 0.000 0.626 56 G N 0.441 109.131 108.800 -0.183 0.000 2.593 56 G HA2 -0.144 3.817 3.960 0.000 0.000 0.237 56 G HA3 -0.144 3.817 3.960 0.000 0.000 0.237 56 G C -2.616 171.988 174.900 -0.494 0.000 1.312 56 G CA -0.546 44.318 45.100 -0.392 0.000 0.896 56 G HN 0.464 nan 8.290 nan 0.000 0.574 57 P HA 0.362 nan 4.420 nan 0.000 0.284 57 P C 0.095 177.206 177.300 -0.315 0.000 1.258 57 P CA -0.299 62.416 63.100 -0.642 0.000 0.824 57 P CB 1.173 32.257 31.700 -1.027 0.000 1.038 58 D N 0.822 121.093 120.400 -0.215 0.000 2.097 58 D HA -0.056 4.584 4.640 0.000 0.000 0.197 58 D C 0.946 177.159 176.300 -0.144 0.000 0.984 58 D CA 1.721 55.635 54.000 -0.144 0.000 0.826 58 D CB 0.208 40.939 40.800 -0.115 0.000 0.973 58 D HN 0.395 nan 8.370 nan 0.000 0.460 59 I N -1.294 119.174 120.570 -0.169 0.000 2.608 59 I HA 0.464 4.634 4.170 0.000 0.000 0.295 59 I C -1.240 174.750 176.117 -0.212 0.000 1.049 59 I CA -0.957 60.228 61.300 -0.190 0.000 1.063 59 I CB 2.800 40.689 38.000 -0.184 0.000 1.248 59 I HN -0.177 nan 8.210 nan 0.000 0.424 60 I N 6.284 126.700 120.570 -0.256 0.000 2.466 60 I HA 0.515 4.685 4.170 0.000 0.000 0.289 60 I C -1.772 174.397 176.117 0.086 0.000 1.026 60 I CA -0.638 60.589 61.300 -0.121 0.000 1.078 60 I CB 1.277 38.957 38.000 -0.533 0.000 1.249 60 I HN 0.632 nan 8.210 nan 0.000 0.429 61 F N 8.139 128.308 119.950 0.364 0.000 2.361 61 F HA 0.473 5.000 4.527 0.000 0.000 0.364 61 F C -0.466 175.627 175.800 0.488 0.000 1.117 61 F CA -0.157 58.059 58.000 0.360 0.000 1.071 61 F CB 0.980 40.129 39.000 0.248 0.000 1.188 61 F HN 0.430 nan 8.300 nan 0.000 0.464 62 W N 2.189 123.665 121.300 0.292 0.000 3.066 62 W HA 0.589 5.250 4.660 0.000 0.000 0.330 62 W C -1.204 175.268 176.519 -0.079 0.000 1.253 62 W CA -1.391 56.051 57.345 0.161 0.000 1.187 62 W CB 1.656 31.318 29.460 0.338 0.000 1.434 62 W HN 0.455 nan 8.180 nan 0.000 0.572 63 A N 1.641 124.270 122.820 -0.318 0.000 2.566 63 A HA -0.071 4.250 4.320 0.000 0.000 0.245 63 A C 0.924 178.460 177.584 -0.080 0.000 1.056 63 A CA 1.325 53.263 52.037 -0.165 0.000 0.757 63 A CB -0.372 18.483 19.000 -0.240 0.000 0.979 63 A HN 0.771 nan 8.150 nan 0.000 0.508 64 H N 1.265 120.200 119.070 -0.226 0.000 2.518 64 H HA -0.126 4.430 4.556 0.000 0.000 0.289 64 H C 1.012 176.312 175.328 -0.046 0.000 1.051 64 H CA 1.262 57.138 56.048 -0.287 0.000 1.280 64 H CB 0.033 29.684 29.762 -0.186 0.000 1.380 64 H HN 0.709 nan 8.280 nan 0.000 0.566 65 D N 1.143 121.203 120.400 -0.568 0.000 2.144 65 D HA -0.166 4.475 4.640 0.000 0.000 0.200 65 D C 1.872 178.102 176.300 -0.117 0.000 0.978 65 D CA 0.522 54.318 54.000 -0.341 0.000 0.833 65 D CB -0.333 40.281 40.800 -0.310 0.000 0.961 65 D HN 0.239 nan 8.370 nan 0.000 0.470 66 R N -0.305 120.166 120.500 -0.048 0.000 2.193 66 R HA -0.025 4.316 4.340 0.000 0.000 0.229 66 R C 1.778 177.812 176.300 -0.443 0.000 1.110 66 R CA 0.242 56.226 56.100 -0.192 0.000 0.988 66 R CB -0.623 29.587 30.300 -0.150 0.000 0.871 66 R HN 0.245 nan 8.270 nan 0.000 0.458 67 F N -0.666 119.038 119.950 -0.410 0.000 2.456 67 F HA 0.081 4.609 4.527 0.000 0.000 0.298 67 F C 2.330 177.984 175.800 -0.242 0.000 1.104 67 F CA 0.745 58.569 58.000 -0.293 0.000 1.435 67 F CB -0.824 38.173 39.000 -0.006 0.000 1.078 67 F HN 0.074 nan 8.300 nan 0.000 0.546 68 G N -0.321 108.447 108.800 -0.052 0.000 2.408 68 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 68 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 68 G C 2.073 176.723 174.900 -0.416 0.000 1.150 68 G CA 0.767 45.718 45.100 -0.248 0.000 0.776 68 G HN 0.472 nan 8.290 nan 0.000 0.542 69 G N -0.113 108.537 108.800 -0.251 0.000 2.408 69 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 69 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 69 G C 1.587 176.448 174.900 -0.064 0.000 1.150 69 G CA 0.928 45.928 45.100 -0.166 0.000 0.776 69 G HN 0.383 nan 8.290 nan 0.000 0.542 70 Y N 1.156 121.377 120.300 -0.131 0.000 2.184 70 Y HA 0.216 4.766 4.550 0.000 0.000 0.290 70 Y C 3.112 178.905 175.900 -0.178 0.000 1.129 70 Y CA -0.138 57.887 58.100 -0.125 0.000 1.144 70 Y CB -1.307 37.077 38.460 -0.127 0.000 0.995 70 Y HN 0.240 nan 8.280 nan 0.000 0.513 71 A N 0.226 122.974 122.820 -0.119 0.000 1.884 71 A HA -0.345 3.976 4.320 0.000 0.000 0.219 71 A C 2.267 179.721 177.584 -0.217 0.000 1.197 71 A CA 2.281 54.192 52.037 -0.210 0.000 0.637 71 A CB -1.103 17.659 19.000 -0.398 0.000 0.827 71 A HN 0.546 nan 8.150 nan 0.000 0.450 72 Q N -0.415 119.142 119.800 -0.404 0.000 2.234 72 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 72 Q C 1.421 177.416 176.000 -0.009 0.000 0.980 72 Q CA 1.532 57.275 55.803 -0.101 0.000 0.869 72 Q CB -0.091 28.614 28.738 -0.055 0.000 0.912 72 Q HN 0.620 nan 8.270 nan 0.000 0.436 73 S N -1.004 114.678 115.700 -0.030 0.000 2.605 73 S HA 0.192 4.662 4.470 0.000 0.000 0.217 73 S C 0.881 175.464 174.600 -0.027 0.000 0.958 73 S CA 0.406 58.595 58.200 -0.018 0.000 0.919 73 S CB 0.705 63.892 63.200 -0.021 0.000 0.780 73 S HN 0.659 nan 8.310 nan 0.000 0.507 74 G N 1.690 110.480 108.800 -0.016 0.000 2.179 74 G HA2 -0.270 3.691 3.960 0.000 0.000 0.257 74 G HA3 -0.270 3.691 3.960 0.000 0.000 0.257 74 G C 0.550 175.429 174.900 -0.035 0.000 1.010 74 G CA 0.496 45.589 45.100 -0.012 0.000 0.736 74 G HN 0.544 nan 8.290 nan 0.000 0.513 75 L N -1.155 120.040 121.223 -0.047 0.000 2.418 75 L HA 0.336 4.677 4.340 0.000 0.000 0.218 75 L C 1.446 178.299 176.870 -0.028 0.000 1.125 75 L CA 0.366 55.151 54.840 -0.092 0.000 0.835 75 L CB -0.051 41.899 42.059 -0.181 0.000 0.953 75 L HN 0.234 nan 8.230 nan 0.000 0.454 76 L N -0.113 121.113 121.223 0.005 0.000 2.325 76 L HA 0.576 4.916 4.340 0.000 0.000 0.278 76 L C 0.266 177.148 176.870 0.019 0.000 1.023 76 L CA -0.616 54.232 54.840 0.014 0.000 0.811 76 L CB 1.667 43.732 42.059 0.010 0.000 1.249 76 L HN -0.098 nan 8.230 nan 0.000 0.431 77 A N 1.775 124.608 122.820 0.022 0.000 2.340 77 A HA 0.272 4.593 4.320 0.000 0.000 0.268 77 A C -0.111 177.497 177.584 0.039 0.000 1.100 77 A CA -0.371 51.682 52.037 0.026 0.000 0.803 77 A CB 0.482 19.497 19.000 0.024 0.000 1.043 77 A HN 0.780 nan 8.150 nan 0.000 0.488 78 E N 2.407 122.628 120.200 0.036 0.000 2.217 78 E HA 0.336 4.686 4.350 0.000 0.000 0.279 78 E C -0.046 176.563 176.600 0.014 0.000 1.068 78 E CA -0.447 55.973 56.400 0.033 0.000 0.882 78 E CB 0.164 29.884 29.700 0.033 0.000 1.039 78 E HN 0.574 nan 8.360 nan 0.000 0.418 79 I N 2.412 122.970 120.570 -0.020 0.000 2.529 79 I HA 0.249 4.419 4.170 0.000 0.000 0.284 79 I C -0.160 175.925 176.117 -0.054 0.000 1.082 79 I CA -0.431 60.833 61.300 -0.061 0.000 1.406 79 I CB 1.220 39.021 38.000 -0.331 0.000 1.405 79 I HN 0.426 nan 8.210 nan 0.000 0.548 80 T N 3.259 117.809 114.554 -0.007 0.000 3.250 80 T HA 0.546 4.896 4.350 0.000 0.000 0.391 80 T C -2.511 172.191 174.700 0.003 0.000 1.502 80 T CA -1.515 60.577 62.100 -0.013 0.000 1.320 80 T CB 0.321 69.190 68.868 0.002 0.000 1.102 80 T HN 0.536 nan 8.240 nan 0.000 0.610 81 P HA 0.375 nan 4.420 nan 0.000 0.290 81 P C -0.324 176.980 177.300 0.006 0.000 1.275 81 P CA -0.468 62.641 63.100 0.015 0.000 0.841 81 P CB 0.953 32.707 31.700 0.089 0.000 1.042 82 D N 1.206 121.639 120.400 0.054 0.000 2.361 82 D HA -0.004 4.636 4.640 0.000 0.000 0.239 82 D C 0.691 177.022 176.300 0.053 0.000 1.200 82 D CA -0.315 53.714 54.000 0.048 0.000 0.915 82 D CB 1.175 42.015 40.800 0.066 0.000 1.170 82 D HN 0.313 nan 8.370 nan 0.000 0.444 83 K N -0.112 120.294 120.400 0.009 0.000 2.439 83 K HA -0.019 4.301 4.320 0.000 0.000 0.197 83 K C 1.763 178.379 176.600 0.026 0.000 1.041 83 K CA 0.563 56.841 56.287 -0.015 0.000 0.970 83 K CB -0.128 32.352 32.500 -0.033 0.000 0.773 83 K HN 0.521 nan 8.250 nan 0.000 0.479 84 A N 0.593 123.450 122.820 0.062 0.000 1.902 84 A HA -0.166 4.155 4.320 0.000 0.000 0.217 84 A C 1.866 179.517 177.584 0.111 0.000 1.181 84 A CA 1.066 53.147 52.037 0.074 0.000 0.623 84 A CB -0.546 18.503 19.000 0.082 0.000 0.818 84 A HN 0.424 nan 8.150 nan 0.000 0.443 85 F N 0.395 120.371 119.950 0.044 0.000 2.098 85 F HA -0.129 4.398 4.527 0.000 0.000 0.294 85 F C 2.603 178.495 175.800 0.154 0.000 1.107 85 F CA 1.971 60.032 58.000 0.102 0.000 1.234 85 F CB -0.418 38.666 39.000 0.139 0.000 1.002 85 F HN 0.255 nan 8.300 nan 0.000 0.472 86 Q N -0.031 119.910 119.800 0.234 0.000 2.197 86 Q HA -0.297 4.043 4.340 0.000 0.000 0.211 86 Q C 1.594 177.695 176.000 0.167 0.000 0.993 86 Q CA 2.126 57.962 55.803 0.054 0.000 0.883 86 Q CB -0.496 28.023 28.738 -0.365 0.000 0.916 86 Q HN 0.462 nan 8.270 nan 0.000 0.418 87 D N 0.018 120.445 120.400 0.046 0.000 2.264 87 D HA -0.072 4.568 4.640 0.000 0.000 0.208 87 D C 1.253 177.527 176.300 -0.044 0.000 0.966 87 D CA 0.857 54.870 54.000 0.021 0.000 0.864 87 D CB 0.005 40.802 40.800 -0.006 0.000 0.933 87 D HN 0.177 nan 8.370 nan 0.000 0.499 88 K N -0.517 119.807 120.400 -0.127 0.000 2.362 88 K HA -0.007 4.313 4.320 0.000 0.000 0.200 88 K C -0.018 176.455 176.600 -0.213 0.000 1.046 88 K CA 0.336 56.482 56.287 -0.235 0.000 0.952 88 K CB 0.316 32.553 32.500 -0.439 0.000 0.753 88 K HN 0.057 nan 8.250 nan 0.000 0.466 89 L N -0.103 121.084 121.223 -0.060 0.000 2.330 89 L HA 0.269 4.610 4.340 0.000 0.000 0.271 89 L C -0.439 176.442 176.870 0.018 0.000 1.013 89 L CA -0.862 53.949 54.840 -0.049 0.000 0.816 89 L CB 0.668 42.669 42.059 -0.098 0.000 1.287 89 L HN -0.057 nan 8.230 nan 0.000 0.435 90 Y N 3.670 123.960 120.300 -0.017 0.000 2.632 90 Y HA 0.032 4.582 4.550 0.000 0.000 0.329 90 Y C -1.081 174.887 175.900 0.113 0.000 1.174 90 Y CA -0.802 57.342 58.100 0.073 0.000 1.469 90 Y CB -0.009 38.506 38.460 0.092 0.000 1.242 90 Y HN 0.547 nan 8.280 nan 0.000 0.540 91 P HA -0.307 nan 4.420 nan 0.000 0.218 91 P C 1.323 178.866 177.300 0.406 0.000 1.154 91 P CA 1.930 65.282 63.100 0.420 0.000 0.872 91 P CB -0.251 31.642 31.700 0.321 0.000 0.790 92 F N -0.101 119.957 119.950 0.180 0.000 2.661 92 F HA 0.042 4.569 4.527 0.000 0.000 0.298 92 F C 1.841 177.649 175.800 0.015 0.000 1.137 92 F CA 1.082 59.138 58.000 0.092 0.000 1.454 92 F CB -1.741 37.286 39.000 0.044 0.000 1.103 92 F HN -0.121 nan 8.300 nan 0.000 0.577 93 T N -3.202 110.903 114.554 -0.749 0.000 2.962 93 T HA -0.185 4.166 4.350 0.000 0.000 0.270 93 T C 1.313 175.719 174.700 -0.491 0.000 1.088 93 T CA 1.057 62.700 62.100 -0.760 0.000 1.127 93 T CB -1.032 67.379 68.868 -0.761 0.000 0.883 93 T HN 0.602 nan 8.240 nan 0.000 0.493 94 W N 1.815 123.057 121.300 -0.096 0.000 2.519 94 W HA 0.175 4.835 4.660 0.000 0.000 0.266 94 W C 1.904 178.432 176.519 0.015 0.000 1.253 94 W CA -0.069 57.267 57.345 -0.014 0.000 1.274 94 W CB -0.099 29.381 29.460 0.034 0.000 1.114 94 W HN 0.196 nan 8.180 nan 0.000 0.596 95 D N 0.245 120.751 120.400 0.177 0.000 2.219 95 D HA -0.104 4.536 4.640 0.000 0.000 0.205 95 D C 2.140 178.460 176.300 0.035 0.000 0.970 95 D CA 1.455 55.517 54.000 0.104 0.000 0.851 95 D CB -0.386 40.373 40.800 -0.068 0.000 0.943 95 D HN 0.171 nan 8.370 nan 0.000 0.488 96 A N 0.473 123.247 122.820 -0.077 0.000 2.167 96 A HA 0.009 4.329 4.320 0.000 0.000 0.214 96 A C 1.609 179.232 177.584 0.064 0.000 1.151 96 A CA 0.514 52.444 52.037 -0.180 0.000 0.735 96 A CB 0.075 18.564 19.000 -0.852 0.000 0.802 96 A HN 0.173 nan 8.150 nan 0.000 0.467 97 V N -2.735 117.243 119.914 0.106 0.000 2.843 97 V HA 0.496 4.616 4.120 0.000 0.000 0.366 97 V C -0.195 176.062 176.094 0.272 0.000 1.283 97 V CA -0.724 61.693 62.300 0.195 0.000 1.303 97 V CB -0.739 31.161 31.823 0.129 0.000 1.418 97 V HN 0.312 nan 8.190 nan 0.000 0.598 98 R N 0.805 121.496 120.500 0.318 0.000 2.599 98 R HA 0.616 4.957 4.340 0.000 0.000 0.295 98 R C -1.999 174.538 176.300 0.395 0.000 0.963 98 R CA -0.672 55.620 56.100 0.319 0.000 0.883 98 R CB 2.806 33.288 30.300 0.304 0.000 1.171 98 R HN 0.510 nan 8.270 nan 0.000 0.450 99 Y N 2.676 123.086 120.300 0.182 0.000 2.354 99 Y HA 0.156 4.706 4.550 0.000 0.000 0.330 99 Y C -0.560 175.404 175.900 0.106 0.000 1.011 99 Y CA -0.838 57.359 58.100 0.162 0.000 1.099 99 Y CB 1.263 39.816 38.460 0.154 0.000 1.179 99 Y HN 0.684 nan 8.280 nan 0.000 0.442 100 N N 4.247 122.826 118.700 -0.202 0.000 2.705 100 N HA -0.219 4.521 4.740 0.000 0.000 0.255 100 N C 1.019 176.519 175.510 -0.017 0.000 1.008 100 N CA 1.786 54.762 53.050 -0.123 0.000 0.742 100 N CB -0.958 37.483 38.487 -0.078 0.000 0.906 100 N HN 1.311 nan 8.380 nan 0.000 0.541 101 G N -1.300 107.492 108.800 -0.013 0.000 2.435 101 G HA2 -0.407 3.553 3.960 0.000 0.000 0.245 101 G HA3 -0.407 3.553 3.960 0.000 0.000 0.245 101 G C 0.148 175.081 174.900 0.055 0.000 1.073 101 G CA 1.011 46.114 45.100 0.006 0.000 0.638 101 G HN 0.556 nan 8.290 nan 0.000 0.521 102 K N 1.098 121.548 120.400 0.084 0.000 2.322 102 K HA 0.609 4.929 4.320 0.000 0.000 0.283 102 K C 0.596 177.273 176.600 0.128 0.000 1.042 102 K CA -0.464 55.877 56.287 0.091 0.000 0.958 102 K CB 1.143 33.702 32.500 0.098 0.000 0.984 102 K HN 0.276 nan 8.250 nan 0.000 0.473 103 L N 4.848 126.127 121.223 0.095 0.000 2.410 103 L HA 0.088 4.428 4.340 0.000 0.000 0.273 103 L C 0.829 177.762 176.870 0.105 0.000 1.144 103 L CA -0.139 54.773 54.840 0.119 0.000 0.863 103 L CB 0.150 42.248 42.059 0.066 0.000 1.140 103 L HN 0.732 nan 8.230 nan 0.000 0.463 104 I N 0.109 120.774 120.570 0.158 0.000 4.154 104 I HA 0.615 4.786 4.170 0.000 0.000 0.334 104 I C 0.390 176.616 176.117 0.183 0.000 1.371 104 I CA -0.089 61.306 61.300 0.160 0.000 1.110 104 I CB 0.469 38.593 38.000 0.206 0.000 1.085 104 I HN 0.446 nan 8.210 nan 0.000 0.398 105 A N -0.402 122.507 122.820 0.149 0.000 2.586 105 A HA 0.697 5.017 4.320 0.000 0.000 0.291 105 A C -2.007 175.588 177.584 0.019 0.000 1.062 105 A CA -0.527 51.605 52.037 0.157 0.000 0.666 105 A CB 0.301 19.534 19.000 0.388 0.000 1.281 105 A HN 0.099 nan 8.150 nan 0.000 0.421 106 Y N 0.858 121.252 120.300 0.156 0.000 2.350 106 Y HA 0.445 4.995 4.550 0.000 0.000 0.340 106 Y C -2.166 173.696 175.900 -0.062 0.000 1.006 106 Y CA -1.784 56.367 58.100 0.086 0.000 1.166 106 Y CB 0.858 39.395 38.460 0.127 0.000 1.168 106 Y HN 0.375 nan 8.280 nan 0.000 0.502 107 P HA 0.075 nan 4.420 nan 0.000 0.271 107 P C 0.035 177.288 177.300 -0.078 0.000 1.216 107 P CA 0.366 63.331 63.100 -0.224 0.000 0.776 107 P CB 1.054 32.439 31.700 -0.524 0.000 0.881 108 I N 0.080 120.632 120.570 -0.030 0.000 4.193 108 I HA 0.315 4.486 4.170 0.000 0.000 0.287 108 I C 0.751 176.867 176.117 -0.001 0.000 1.175 108 I CA 0.285 61.607 61.300 0.037 0.000 1.320 108 I CB -0.654 37.433 38.000 0.145 0.000 1.523 108 I HN 0.246 nan 8.210 nan 0.000 0.450 109 A N 1.292 124.097 122.820 -0.025 0.000 2.479 109 A HA 0.804 5.124 4.320 0.000 0.000 0.296 109 A C -1.095 176.454 177.584 -0.058 0.000 1.121 109 A CA -0.401 51.619 52.037 -0.027 0.000 0.743 109 A CB 2.354 21.341 19.000 -0.021 0.000 1.323 109 A HN -0.103 nan 8.150 nan 0.000 0.415 110 V N 0.679 120.569 119.914 -0.040 0.000 2.638 110 V HA 0.619 4.739 4.120 0.000 0.000 0.306 110 V C -0.537 175.564 176.094 0.012 0.000 1.052 110 V CA -0.402 61.880 62.300 -0.030 0.000 0.885 110 V CB 1.682 33.476 31.823 -0.049 0.000 0.999 110 V HN 0.991 nan 8.190 nan 0.000 0.424 111 E N 2.388 122.620 120.200 0.052 0.000 2.292 111 E HA 0.839 5.189 4.350 0.000 0.000 0.272 111 E C -1.031 175.656 176.600 0.145 0.000 0.881 111 E CA -0.434 56.013 56.400 0.078 0.000 0.754 111 E CB 2.241 32.005 29.700 0.105 0.000 1.201 111 E HN 1.029 nan 8.360 nan 0.000 0.425 112 A N 3.693 126.581 122.820 0.113 0.000 2.605 112 A HA 0.419 4.739 4.320 0.000 0.000 0.294 112 A C -1.422 176.192 177.584 0.049 0.000 1.062 112 A CA -0.764 51.358 52.037 0.142 0.000 0.682 112 A CB 0.805 19.874 19.000 0.115 0.000 1.278 112 A HN 0.607 nan 8.150 nan 0.000 0.410 113 L N 1.433 122.680 121.223 0.040 0.000 2.485 113 L HA 0.343 4.684 4.340 0.000 0.000 0.275 113 L C 0.598 177.448 176.870 -0.033 0.000 1.207 113 L CA 0.265 55.084 54.840 -0.035 0.000 0.855 113 L CB 0.980 43.002 42.059 -0.063 0.000 1.114 113 L HN 0.714 nan 8.230 nan 0.000 0.485 114 S N 2.032 117.707 115.700 -0.041 0.000 2.634 114 S HA 0.521 4.991 4.470 0.000 0.000 0.296 114 S C -0.867 173.716 174.600 -0.028 0.000 1.104 114 S CA -0.640 57.557 58.200 -0.004 0.000 0.920 114 S CB 2.064 65.309 63.200 0.074 0.000 1.111 114 S HN 0.401 nan 8.310 nan 0.000 0.493 115 L N 3.211 124.413 121.223 -0.035 0.000 2.315 115 L HA 0.545 4.885 4.340 0.000 0.000 0.283 115 L C -1.145 175.749 176.870 0.039 0.000 1.089 115 L CA 0.373 55.175 54.840 -0.063 0.000 0.833 115 L CB -0.311 41.674 42.059 -0.124 0.000 1.170 115 L HN 0.519 nan 8.230 nan 0.000 0.442 116 I N 6.213 126.764 120.570 -0.031 0.000 2.460 116 I HA 0.426 4.597 4.170 0.000 0.000 0.298 116 I C -0.978 175.171 176.117 0.054 0.000 0.989 116 I CA -0.813 60.470 61.300 -0.027 0.000 1.173 116 I CB 1.405 39.230 38.000 -0.293 0.000 1.338 116 I HN 0.669 nan 8.210 nan 0.000 0.456 117 Y N 3.542 123.921 120.300 0.132 0.000 2.544 117 Y HA 0.457 5.007 4.550 0.000 0.000 0.342 117 Y C -1.028 175.123 175.900 0.418 0.000 1.062 117 Y CA -1.456 56.827 58.100 0.304 0.000 1.023 117 Y CB 0.807 39.337 38.460 0.118 0.000 1.308 117 Y HN 0.467 nan 8.280 nan 0.000 0.457 118 N N 3.144 122.085 118.700 0.402 0.000 2.408 118 N HA 0.158 4.898 4.740 0.000 0.000 0.257 118 N C -0.007 175.564 175.510 0.102 0.000 1.064 118 N CA -0.099 52.994 53.050 0.072 0.000 0.952 118 N CB 1.208 39.598 38.487 -0.162 0.000 1.093 118 N HN 0.950 nan 8.380 nan 0.000 0.490 119 K N 1.988 122.389 120.400 0.002 0.000 2.228 119 K HA -0.003 4.317 4.320 0.000 0.000 0.202 119 K C 0.338 176.965 176.600 0.046 0.000 1.051 119 K CA 0.755 57.084 56.287 0.070 0.000 0.960 119 K CB 0.433 32.924 32.500 -0.015 0.000 0.743 119 K HN 0.481 nan 8.250 nan 0.000 0.458 120 D N 0.790 121.190 120.400 -0.001 0.000 2.317 120 D HA -0.043 4.597 4.640 0.000 0.000 0.211 120 D C 1.529 177.829 176.300 -0.001 0.000 0.966 120 D CA 0.858 54.853 54.000 -0.009 0.000 0.876 120 D CB 0.261 41.042 40.800 -0.032 0.000 0.927 120 D HN 0.181 nan 8.370 nan 0.000 0.519 121 L N -0.686 120.543 121.223 0.011 0.000 2.609 121 L HA 0.224 4.564 4.340 0.000 0.000 0.230 121 L C 0.010 176.911 176.870 0.052 0.000 1.087 121 L CA 0.033 54.885 54.840 0.019 0.000 0.874 121 L CB 0.918 42.978 42.059 0.002 0.000 1.114 121 L HN -0.071 nan 8.230 nan 0.000 0.488 122 L N 0.617 121.898 121.223 0.096 0.000 2.673 122 L HA 0.362 4.702 4.340 0.000 0.000 0.255 122 L C -2.376 174.597 176.870 0.173 0.000 1.015 122 L CA -0.927 53.978 54.840 0.109 0.000 0.930 122 L CB 1.356 43.485 42.059 0.117 0.000 1.185 122 L HN -0.292 nan 8.230 nan 0.000 0.457 123 P HA 0.038 nan 4.420 nan 0.000 0.224 123 P C -0.483 176.871 177.300 0.090 0.000 1.157 123 P CA 0.791 63.966 63.100 0.126 0.000 0.799 123 P CB 0.286 32.019 31.700 0.054 0.000 0.809 124 N N 1.191 119.879 118.700 -0.020 0.000 2.524 124 N HA 0.247 4.988 4.740 0.000 0.000 0.261 124 N C -2.662 172.705 175.510 -0.239 0.000 0.998 124 N CA -1.335 51.644 53.050 -0.119 0.000 0.915 124 N CB 1.881 40.322 38.487 -0.076 0.000 1.187 124 N HN 0.116 nan 8.380 nan 0.000 0.507 125 P HA 0.267 nan 4.420 nan 0.000 0.274 125 P C -2.546 174.569 177.300 -0.308 0.000 1.231 125 P CA -0.942 61.841 63.100 -0.529 0.000 0.790 125 P CB 0.157 31.281 31.700 -0.960 0.000 0.951 126 P HA 0.245 nan 4.420 nan 0.000 0.277 126 P C 0.109 177.287 177.300 -0.203 0.000 1.240 126 P CA -0.265 62.723 63.100 -0.186 0.000 0.798 126 P CB 1.287 32.891 31.700 -0.159 0.000 0.979 127 K N -0.291 120.017 120.400 -0.155 0.000 2.358 127 K HA 0.134 4.455 4.320 0.000 0.000 0.197 127 K C 0.551 177.074 176.600 -0.128 0.000 1.025 127 K CA 0.415 56.618 56.287 -0.141 0.000 1.104 127 K CB 0.329 32.768 32.500 -0.102 0.000 0.855 127 K HN 0.645 nan 8.250 nan 0.000 0.531 128 T N -4.134 110.346 114.554 -0.123 0.000 2.933 128 T HA 0.218 4.568 4.350 0.000 0.000 0.305 128 T C 0.169 174.847 174.700 -0.036 0.000 1.092 128 T CA -0.928 61.140 62.100 -0.055 0.000 1.008 128 T CB 0.904 69.766 68.868 -0.009 0.000 1.102 128 T HN 0.137 nan 8.240 nan 0.000 0.469 129 W N 1.058 122.382 121.300 0.039 0.000 2.338 129 W HA 0.010 4.671 4.660 0.000 0.000 0.304 129 W C 2.118 178.715 176.519 0.131 0.000 1.212 129 W CA 1.332 58.741 57.345 0.107 0.000 1.264 129 W CB -0.195 29.334 29.460 0.115 0.000 1.142 129 W HN 0.814 nan 8.180 nan 0.000 0.512 130 E N 0.136 120.475 120.200 0.231 0.000 2.160 130 E HA -0.238 4.112 4.350 0.000 0.000 0.195 130 E C 1.748 178.462 176.600 0.191 0.000 0.991 130 E CA 1.778 58.254 56.400 0.128 0.000 0.810 130 E CB -0.561 29.133 29.700 -0.009 0.000 0.742 130 E HN 0.527 nan 8.360 nan 0.000 0.466 131 E N 0.300 120.570 120.200 0.117 0.000 2.502 131 E HA -0.023 4.327 4.350 0.000 0.000 0.194 131 E C 1.546 178.180 176.600 0.057 0.000 1.062 131 E CA 0.174 56.613 56.400 0.065 0.000 0.867 131 E CB -0.118 29.588 29.700 0.010 0.000 0.888 131 E HN 0.293 nan 8.360 nan 0.000 0.510 132 I N 1.887 122.527 120.570 0.117 0.000 2.286 132 I HA -0.108 4.062 4.170 0.000 0.000 0.245 132 I C -0.468 175.596 176.117 -0.089 0.000 1.104 132 I CA 0.489 61.821 61.300 0.053 0.000 1.397 132 I CB -1.158 36.934 38.000 0.154 0.000 1.072 132 I HN 0.107 nan 8.210 nan 0.000 0.417 133 P HA -0.240 nan 4.420 nan 0.000 0.213 133 P C 1.564 178.735 177.300 -0.216 0.000 1.170 133 P CA 2.261 65.080 63.100 -0.469 0.000 0.902 133 P CB -0.108 31.535 31.700 -0.095 0.000 0.789 134 A N -0.312 122.485 122.820 -0.038 0.000 1.927 134 A HA -0.211 4.109 4.320 0.000 0.000 0.220 134 A C 2.225 179.803 177.584 -0.011 0.000 1.185 134 A CA 1.965 54.004 52.037 0.003 0.000 0.639 134 A CB -1.649 17.364 19.000 0.022 0.000 0.820 134 A HN 0.188 nan 8.150 nan 0.000 0.451 135 L N -0.339 120.866 121.223 -0.029 0.000 2.240 135 L HA 0.005 4.345 4.340 0.000 0.000 0.211 135 L C 1.688 178.547 176.870 -0.018 0.000 1.106 135 L CA 2.366 57.194 54.840 -0.020 0.000 0.793 135 L CB -0.707 41.338 42.059 -0.023 0.000 0.927 135 L HN 0.460 nan 8.230 nan 0.000 0.446 136 D N -0.782 119.580 120.400 -0.062 0.000 2.149 136 D HA -0.165 4.475 4.640 0.000 0.000 0.201 136 D C 2.091 178.427 176.300 0.061 0.000 0.972 136 D CA 1.144 55.134 54.000 -0.017 0.000 0.835 136 D CB 0.218 40.956 40.800 -0.102 0.000 0.966 136 D HN 0.246 nan 8.370 nan 0.000 0.476 137 K N 0.295 120.737 120.400 0.070 0.000 2.009 137 K HA -0.150 4.171 4.320 0.000 0.000 0.210 137 K C 2.158 178.792 176.600 0.057 0.000 1.049 137 K CA 1.294 57.639 56.287 0.096 0.000 0.929 137 K CB -0.130 32.428 32.500 0.098 0.000 0.714 137 K HN 0.224 nan 8.250 nan 0.000 0.440 138 E N 0.580 120.802 120.200 0.037 0.000 2.147 138 E HA -0.224 4.126 4.350 0.000 0.000 0.199 138 E C 1.982 178.598 176.600 0.027 0.000 1.005 138 E CA 1.176 57.592 56.400 0.026 0.000 0.810 138 E CB -0.060 29.650 29.700 0.016 0.000 0.736 138 E HN 0.255 nan 8.360 nan 0.000 0.460 139 L N 0.270 121.513 121.223 0.032 0.000 2.202 139 L HA -0.064 4.277 4.340 0.000 0.000 0.205 139 L C 2.261 179.153 176.870 0.037 0.000 1.083 139 L CA 0.472 55.332 54.840 0.033 0.000 0.790 139 L CB -0.043 42.038 42.059 0.037 0.000 0.942 139 L HN -0.098 nan 8.230 nan 0.000 0.452 140 K N 0.437 120.867 120.400 0.050 0.000 2.152 140 K HA -0.125 4.195 4.320 0.000 0.000 0.206 140 K C 2.098 178.719 176.600 0.034 0.000 1.048 140 K CA 1.332 57.648 56.287 0.049 0.000 0.933 140 K CB -0.382 32.158 32.500 0.067 0.000 0.721 140 K HN 0.284 nan 8.250 nan 0.000 0.447 141 A N 2.350 125.189 122.820 0.032 0.000 1.940 141 A HA -0.192 4.128 4.320 0.000 0.000 0.219 141 A C 1.597 179.191 177.584 0.017 0.000 1.176 141 A CA 1.685 53.736 52.037 0.024 0.000 0.631 141 A CB -0.303 18.711 19.000 0.022 0.000 0.814 141 A HN 0.448 nan 8.150 nan 0.000 0.446 142 K N -1.390 119.020 120.400 0.017 0.000 2.570 142 K HA 0.424 4.745 4.320 0.000 0.000 0.210 142 K C 0.637 177.244 176.600 0.011 0.000 1.048 142 K CA 0.231 56.525 56.287 0.012 0.000 1.167 142 K CB -0.392 32.113 32.500 0.009 0.000 0.892 142 K HN 0.692 nan 8.250 nan 0.000 0.480 143 G N 1.875 110.684 108.800 0.015 0.000 2.249 143 G HA2 -0.251 3.709 3.960 0.000 0.000 0.273 143 G HA3 -0.251 3.709 3.960 0.000 0.000 0.273 143 G C -0.531 174.378 174.900 0.015 0.000 1.036 143 G CA 0.184 45.292 45.100 0.014 0.000 0.824 143 G HN 0.333 nan 8.290 nan 0.000 0.504 144 K N -0.270 120.143 120.400 0.022 0.000 2.482 144 K HA 0.678 4.998 4.320 0.000 0.000 0.257 144 K C 0.060 176.686 176.600 0.042 0.000 0.969 144 K CA -0.242 56.060 56.287 0.025 0.000 0.842 144 K CB 2.062 34.573 32.500 0.018 0.000 1.359 144 K HN 0.471 nan 8.250 nan 0.000 0.441 145 S N -0.567 115.164 115.700 0.052 0.000 2.608 145 S HA 0.539 5.009 4.470 0.000 0.000 0.291 145 S C 0.920 175.570 174.600 0.083 0.000 1.146 145 S CA -0.474 57.770 58.200 0.073 0.000 1.043 145 S CB 1.820 65.067 63.200 0.078 0.000 1.037 145 S HN 0.646 nan 8.310 nan 0.000 0.520 146 A N 1.196 124.066 122.820 0.085 0.000 1.841 146 A HA 0.329 4.649 4.320 0.000 0.000 0.214 146 A C 0.549 178.201 177.584 0.113 0.000 1.195 146 A CA 1.076 53.159 52.037 0.077 0.000 0.611 146 A CB -0.603 18.421 19.000 0.041 0.000 0.835 146 A HN 0.856 nan 8.150 nan 0.000 0.443 147 L N -1.577 119.730 121.223 0.140 0.000 2.445 147 L HA 0.756 5.097 4.340 0.000 0.000 0.262 147 L C -1.162 175.850 176.870 0.238 0.000 0.974 147 L CA -0.262 54.694 54.840 0.193 0.000 0.822 147 L CB 1.873 44.053 42.059 0.201 0.000 1.339 147 L HN 0.387 nan 8.230 nan 0.000 0.409 148 M N 5.711 125.473 119.600 0.270 0.000 2.322 148 M HA 0.634 5.114 4.480 0.000 0.000 0.286 148 M C -1.610 174.871 176.300 0.301 0.000 1.111 148 M CA -0.368 55.063 55.300 0.219 0.000 0.941 148 M CB 2.131 34.802 32.600 0.119 0.000 1.671 148 M HN 0.587 nan 8.290 nan 0.000 0.470 149 F N 0.134 120.078 119.950 -0.011 0.000 2.773 149 F HA 0.518 5.045 4.527 0.000 0.000 0.314 149 F C -0.981 174.727 175.800 -0.153 0.000 1.160 149 F CA -1.327 56.626 58.000 -0.078 0.000 0.920 149 F CB 0.812 39.834 39.000 0.037 0.000 1.323 149 F HN 0.455 nan 8.300 nan 0.000 0.457 150 N N 2.155 120.610 118.700 -0.408 0.000 2.400 150 N HA 0.131 4.871 4.740 0.000 0.000 0.278 150 N C 0.569 175.862 175.510 -0.362 0.000 1.247 150 N CA 0.203 52.937 53.050 -0.526 0.000 0.970 150 N CB 0.248 38.179 38.487 -0.926 0.000 1.312 150 N HN 0.802 nan 8.380 nan 0.000 0.488 151 L N 1.922 122.929 121.223 -0.361 0.000 2.179 151 L HA -0.112 4.229 4.340 0.000 0.000 0.208 151 L C 1.988 178.834 176.870 -0.041 0.000 1.096 151 L CA 0.528 55.223 54.840 -0.242 0.000 0.779 151 L CB -0.209 41.684 42.059 -0.275 0.000 0.922 151 L HN 0.455 nan 8.230 nan 0.000 0.443 152 Q N 0.333 120.112 119.800 -0.034 0.000 2.112 152 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 152 Q C 0.838 176.899 176.000 0.101 0.000 0.987 152 Q CA 1.220 57.037 55.803 0.023 0.000 0.858 152 Q CB -0.398 28.345 28.738 0.009 0.000 0.905 152 Q HN 0.319 nan 8.270 nan 0.000 0.420 153 E N 0.665 120.979 120.200 0.191 0.000 2.227 153 E HA 0.111 4.461 4.350 0.000 0.000 0.282 153 E C -1.854 175.024 176.600 0.462 0.000 1.015 153 E CA -2.362 54.234 56.400 0.327 0.000 0.823 153 E CB 1.375 31.359 29.700 0.474 0.000 1.081 153 E HN -0.133 nan 8.360 nan 0.000 0.396 154 P HA -0.120 nan 4.420 nan 0.000 0.222 154 P C 0.929 178.678 177.300 0.749 0.000 1.153 154 P CA 0.689 64.132 63.100 0.572 0.000 0.798 154 P CB -0.056 31.996 31.700 0.586 0.000 0.796 155 Y N 0.380 121.026 120.300 0.577 0.000 2.139 155 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 155 Y C 1.899 178.035 175.900 0.393 0.000 1.179 155 Y CA 1.730 60.099 58.100 0.448 0.000 1.161 155 Y CB -1.152 37.272 38.460 -0.060 0.000 0.970 155 Y HN -0.194 nan 8.280 nan 0.000 0.511 156 F N -0.472 119.704 119.950 0.376 0.000 2.149 156 F HA -0.096 4.431 4.527 0.000 0.000 0.294 156 F C 2.697 178.747 175.800 0.417 0.000 1.095 156 F CA 1.761 59.968 58.000 0.346 0.000 1.276 156 F CB -1.136 38.187 39.000 0.538 0.000 1.023 156 F HN 0.062 nan 8.300 nan 0.000 0.480 157 T N -2.261 112.678 114.554 0.642 0.000 3.035 157 T HA -0.217 4.134 4.350 0.000 0.000 0.268 157 T C 1.888 176.795 174.700 0.345 0.000 1.109 157 T CA 0.477 62.868 62.100 0.484 0.000 1.119 157 T CB -0.886 68.184 68.868 0.337 0.000 0.900 157 T HN 0.521 nan 8.240 nan 0.000 0.503 158 W N 2.843 124.256 121.300 0.189 0.000 2.333 158 W HA -0.117 4.543 4.660 0.000 0.000 0.316 158 W C -1.502 174.980 176.519 -0.063 0.000 1.215 158 W CA 1.352 58.744 57.345 0.078 0.000 1.278 158 W CB -1.218 28.316 29.460 0.123 0.000 1.154 158 W HN 0.252 nan 8.180 nan 0.000 0.486 159 P HA -0.286 nan 4.420 nan 0.000 0.222 159 P C 1.761 178.912 177.300 -0.250 0.000 1.157 159 P CA 2.277 65.278 63.100 -0.166 0.000 0.905 159 P CB -0.647 31.059 31.700 0.011 0.000 0.792 160 L N -1.141 119.909 121.223 -0.289 0.000 2.023 160 L HA -0.081 4.259 4.340 0.000 0.000 0.205 160 L C 2.401 178.898 176.870 -0.622 0.000 1.073 160 L CA 1.613 56.060 54.840 -0.654 0.000 0.745 160 L CB -1.323 40.133 42.059 -1.005 0.000 0.900 160 L HN -0.141 nan 8.230 nan 0.000 0.435 161 I N 0.035 120.303 120.570 -0.502 0.000 2.127 161 I HA -0.314 3.856 4.170 0.000 0.000 0.241 161 I C 2.464 178.186 176.117 -0.658 0.000 1.075 161 I CA 1.493 62.497 61.300 -0.494 0.000 1.334 161 I CB -0.657 37.145 38.000 -0.330 0.000 1.040 161 I HN 0.376 nan 8.210 nan 0.000 0.405 162 A N 0.416 122.593 122.820 -1.071 0.000 2.119 162 A HA 0.077 4.397 4.320 0.000 0.000 0.216 162 A C 2.478 179.796 177.584 -0.444 0.000 1.152 162 A CA 1.131 52.566 52.037 -1.003 0.000 0.708 162 A CB -0.585 17.475 19.000 -1.568 0.000 0.805 162 A HN 0.423 nan 8.150 nan 0.000 0.460 163 A N 0.497 123.114 122.820 -0.339 0.000 1.881 163 A HA -0.262 4.058 4.320 0.000 0.000 0.219 163 A C 1.506 179.077 177.584 -0.022 0.000 1.215 163 A CA 2.064 54.033 52.037 -0.113 0.000 0.648 163 A CB -0.642 18.353 19.000 -0.007 0.000 0.832 163 A HN 0.414 nan 8.150 nan 0.000 0.455 164 D N -1.370 119.053 120.400 0.039 0.000 3.085 164 D HA 0.389 5.029 4.640 0.000 0.000 0.243 164 D C 0.936 177.243 176.300 0.012 0.000 1.232 164 D CA 0.940 54.962 54.000 0.037 0.000 0.913 164 D CB -0.754 40.083 40.800 0.061 0.000 1.108 164 D HN 0.687 nan 8.370 nan 0.000 0.468 165 G N 0.030 108.839 108.800 0.016 0.000 2.176 165 G HA2 -0.165 3.795 3.960 0.000 0.000 0.232 165 G HA3 -0.165 3.795 3.960 0.000 0.000 0.232 165 G C 0.764 175.749 174.900 0.142 0.000 0.986 165 G CA -0.188 44.956 45.100 0.074 0.000 0.643 165 G HN 0.703 nan 8.290 nan 0.000 0.522 166 G N -0.138 108.674 108.800 0.020 0.000 2.569 166 G HA2 0.706 4.666 3.960 0.000 0.000 0.249 166 G HA3 0.706 4.666 3.960 0.000 0.000 0.249 166 G C -0.297 174.715 174.900 0.188 0.000 1.216 166 G CA 0.397 45.483 45.100 -0.025 0.000 0.845 166 G HN 1.685 nan 8.290 nan 0.000 0.568 167 Y N -2.734 117.700 120.300 0.224 0.000 2.713 167 Y HA 0.682 5.233 4.550 0.000 0.000 0.335 167 Y C 0.624 176.818 175.900 0.491 0.000 1.222 167 Y CA -0.727 57.618 58.100 0.408 0.000 1.061 167 Y CB 0.548 39.164 38.460 0.261 0.000 1.314 167 Y HN 0.740 nan 8.280 nan 0.000 0.453 168 A N 1.146 124.268 122.820 0.503 0.000 1.909 168 A HA 0.405 4.726 4.320 0.000 0.000 0.215 168 A C -0.419 177.116 177.584 -0.082 0.000 1.392 168 A CA 0.981 53.031 52.037 0.021 0.000 0.599 168 A CB -0.494 18.301 19.000 -0.342 0.000 1.029 168 A HN 0.541 nan 8.150 nan 0.000 0.480 169 F N -0.982 119.233 119.950 0.442 0.000 2.508 169 F HA 0.549 5.076 4.527 0.000 0.000 0.325 169 F C 0.084 176.267 175.800 0.638 0.000 1.090 169 F CA -1.090 57.205 58.000 0.491 0.000 0.945 169 F CB 1.597 40.779 39.000 0.302 0.000 1.156 169 F HN 0.057 nan 8.300 nan 0.000 0.463 170 K N 2.387 123.190 120.400 0.672 0.000 2.412 170 K HA 0.055 4.375 4.320 0.000 0.000 0.284 170 K C -1.391 175.349 176.600 0.233 0.000 1.046 170 K CA 0.160 56.609 56.287 0.270 0.000 0.999 170 K CB -0.163 32.433 32.500 0.159 0.000 0.941 170 K HN 0.592 nan 8.250 nan 0.000 0.474 171 Y N 4.009 124.273 120.300 -0.060 0.000 2.365 171 Y HA 0.106 4.656 4.550 0.000 0.000 0.340 171 Y C 0.597 176.384 175.900 -0.188 0.000 1.016 171 Y CA 0.319 58.220 58.100 -0.332 0.000 1.196 171 Y CB 0.913 39.169 38.460 -0.340 0.000 1.167 171 Y HN 0.844 nan 8.280 nan 0.000 0.509 172 E N 2.515 122.387 120.200 -0.546 0.000 2.256 172 E HA 0.099 4.449 4.350 0.000 0.000 0.198 172 E C 0.308 176.677 176.600 -0.385 0.000 0.908 172 E CA 0.215 56.415 56.400 -0.333 0.000 0.915 172 E CB 0.398 29.972 29.700 -0.209 0.000 0.890 172 E HN 0.530 nan 8.360 nan 0.000 0.484 173 N N -0.851 117.498 118.700 -0.586 0.000 2.836 173 N HA 0.080 4.821 4.740 0.000 0.000 0.311 173 N C 0.732 175.972 175.510 -0.449 0.000 0.752 173 N CA 1.162 53.981 53.050 -0.384 0.000 1.351 173 N CB 1.087 39.442 38.487 -0.219 0.000 1.334 173 N HN 0.159 nan 8.380 nan 0.000 1.396 174 G N -0.096 108.447 108.800 -0.428 0.000 3.815 174 G HA2 0.298 4.258 3.960 0.000 0.000 0.265 174 G HA3 0.298 4.258 3.960 0.000 0.000 0.265 174 G C 0.059 174.801 174.900 -0.263 0.000 1.026 174 G CA 0.125 45.063 45.100 -0.269 0.000 0.868 174 G HN 0.118 nan 8.290 nan 0.000 0.476 175 K N -0.364 119.759 120.400 -0.460 0.000 2.430 175 K HA 0.700 5.021 4.320 0.000 0.000 0.268 175 K C -1.938 174.429 176.600 -0.388 0.000 1.043 175 K CA -1.151 54.970 56.287 -0.277 0.000 0.899 175 K CB 1.193 33.576 32.500 -0.195 0.000 1.472 175 K HN -0.019 nan 8.250 nan 0.000 0.451 176 Y N 0.422 120.690 120.300 -0.054 0.000 2.364 176 Y HA 0.229 4.779 4.550 0.000 0.000 0.340 176 Y C -0.209 175.678 175.900 -0.022 0.000 0.975 176 Y CA -0.867 57.250 58.100 0.028 0.000 1.089 176 Y CB 1.636 40.140 38.460 0.073 0.000 1.192 176 Y HN 0.458 nan 8.280 nan 0.000 0.454 177 D N 4.698 125.195 120.400 0.161 0.000 2.367 177 D HA 0.002 4.642 4.640 0.000 0.000 0.255 177 D C 1.255 177.652 176.300 0.161 0.000 1.300 177 D CA 0.132 54.206 54.000 0.123 0.000 0.959 177 D CB 0.319 41.192 40.800 0.122 0.000 1.064 177 D HN 0.675 nan 8.370 nan 0.000 0.509 178 I N 0.559 121.149 120.570 0.032 0.000 2.597 178 I HA -0.255 3.915 4.170 0.000 0.000 0.262 178 I C 1.291 177.462 176.117 0.091 0.000 1.194 178 I CA 1.116 62.358 61.300 -0.097 0.000 1.437 178 I CB -0.248 37.672 38.000 -0.133 0.000 1.096 178 I HN 0.089 nan 8.210 nan 0.000 0.451 179 K N 0.019 120.516 120.400 0.162 0.000 2.374 179 K HA 0.144 4.464 4.320 0.000 0.000 0.202 179 K C -0.070 176.666 176.600 0.227 0.000 1.040 179 K CA -0.152 56.246 56.287 0.186 0.000 1.085 179 K CB 0.427 32.995 32.500 0.113 0.000 0.873 179 K HN 0.152 nan 8.250 nan 0.000 0.539 180 D N 1.010 121.581 120.400 0.286 0.000 2.317 180 D HA 0.216 4.856 4.640 0.000 0.000 0.234 180 D C -1.378 175.166 176.300 0.408 0.000 1.112 180 D CA -0.274 53.906 54.000 0.301 0.000 0.840 180 D CB 1.122 42.088 40.800 0.276 0.000 1.078 180 D HN -0.285 nan 8.370 nan 0.000 0.486 181 V N 3.190 123.256 119.914 0.253 0.000 2.686 181 V HA 0.562 4.682 4.120 0.000 0.000 0.306 181 V C 0.865 176.819 176.094 -0.233 0.000 1.065 181 V CA -0.726 61.604 62.300 0.049 0.000 0.894 181 V CB 2.171 33.993 31.823 -0.001 0.000 1.004 181 V HN 0.690 nan 8.190 nan 0.000 0.424 182 G N 2.957 111.279 108.800 -0.796 0.000 3.702 182 G HA2 0.268 4.228 3.960 0.000 0.000 0.288 182 G HA3 0.268 4.228 3.960 0.000 0.000 0.288 182 G C 0.695 175.342 174.900 -0.422 0.000 1.193 182 G CA 0.193 44.639 45.100 -1.091 0.000 0.952 182 G HN 0.553 nan 8.290 nan 0.000 0.544 183 V N 0.531 120.321 119.914 -0.206 0.000 2.878 183 V HA 0.029 4.149 4.120 0.000 0.000 0.250 183 V C 1.413 177.474 176.094 -0.056 0.000 1.075 183 V CA 1.710 63.979 62.300 -0.052 0.000 1.096 183 V CB 0.274 32.037 31.823 -0.100 0.000 0.724 183 V HN 0.617 nan 8.190 nan 0.000 0.467 184 D N 0.232 120.589 120.400 -0.073 0.000 2.895 184 D HA 0.048 4.688 4.640 0.000 0.000 0.350 184 D C 0.131 176.406 176.300 -0.040 0.000 1.389 184 D CA -0.377 53.595 54.000 -0.046 0.000 0.812 184 D CB -0.306 40.475 40.800 -0.033 0.000 1.164 184 D HN 0.454 nan 8.370 nan 0.000 0.455 185 N N 0.261 118.925 118.700 -0.061 0.000 2.322 185 N HA 0.132 4.872 4.740 0.000 0.000 0.270 185 N C 1.467 176.969 175.510 -0.014 0.000 1.286 185 N CA 0.309 53.341 53.050 -0.029 0.000 0.948 185 N CB 0.252 38.720 38.487 -0.031 0.000 1.164 185 N HN -0.029 nan 8.380 nan 0.000 0.551 186 A N -0.382 122.442 122.820 0.007 0.000 1.903 186 A HA -0.100 4.221 4.320 0.000 0.000 0.219 186 A C 2.098 179.685 177.584 0.006 0.000 1.191 186 A CA 2.498 54.540 52.037 0.009 0.000 0.638 186 A CB -1.729 17.280 19.000 0.015 0.000 0.823 186 A HN 0.841 nan 8.150 nan 0.000 0.451 187 G N -0.907 107.894 108.800 0.002 0.000 2.433 187 G HA2 0.030 3.990 3.960 0.000 0.000 0.216 187 G HA3 0.030 3.990 3.960 0.000 0.000 0.216 187 G C 1.781 176.661 174.900 -0.033 0.000 1.186 187 G CA 1.515 46.613 45.100 -0.003 0.000 0.779 187 G HN 0.893 nan 8.290 nan 0.000 0.543 188 A N 0.565 123.338 122.820 -0.078 0.000 1.969 188 A HA 0.047 4.367 4.320 0.000 0.000 0.218 188 A C 2.286 179.831 177.584 -0.065 0.000 1.169 188 A CA 1.956 53.923 52.037 -0.116 0.000 0.635 188 A CB -0.307 18.637 19.000 -0.094 0.000 0.810 188 A HN 0.392 nan 8.150 nan 0.000 0.445 189 K N -0.206 120.177 120.400 -0.029 0.000 1.991 189 K HA -0.099 4.221 4.320 0.000 0.000 0.212 189 K C 2.355 178.964 176.600 0.014 0.000 1.049 189 K CA 1.334 57.617 56.287 -0.008 0.000 0.932 189 K CB -0.384 32.117 32.500 0.002 0.000 0.717 189 K HN 0.413 nan 8.250 nan 0.000 0.441 190 A N 1.103 123.952 122.820 0.048 0.000 1.940 190 A HA -0.123 4.197 4.320 0.000 0.000 0.219 190 A C 2.385 180.059 177.584 0.149 0.000 1.176 190 A CA 2.074 54.189 52.037 0.130 0.000 0.631 190 A CB -1.274 17.821 19.000 0.157 0.000 0.814 190 A HN 0.472 nan 8.150 nan 0.000 0.446 191 G N -0.182 108.624 108.800 0.009 0.000 2.433 191 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 191 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 191 G C 1.479 176.224 174.900 -0.259 0.000 1.186 191 G CA 1.158 46.054 45.100 -0.339 0.000 0.779 191 G HN 0.511 nan 8.290 nan 0.000 0.543 192 L N 1.125 122.261 121.223 -0.145 0.000 2.042 192 L HA -0.047 4.293 4.340 0.000 0.000 0.210 192 L C 2.861 179.699 176.870 -0.053 0.000 1.076 192 L CA 2.668 57.454 54.840 -0.091 0.000 0.749 192 L CB -1.141 40.889 42.059 -0.047 0.000 0.893 192 L HN 0.209 nan 8.230 nan 0.000 0.432 193 T N -0.540 114.010 114.554 -0.008 0.000 2.699 193 T HA -0.259 4.091 4.350 0.000 0.000 0.268 193 T C 1.629 176.363 174.700 0.057 0.000 1.036 193 T CA 2.038 64.159 62.100 0.035 0.000 1.147 193 T CB -0.562 68.352 68.868 0.076 0.000 0.862 193 T HN 0.400 nan 8.240 nan 0.000 0.446 194 F N 1.254 121.138 119.950 -0.111 0.000 2.234 194 F HA 0.059 4.586 4.527 0.000 0.000 0.299 194 F C 1.878 177.590 175.800 -0.146 0.000 1.087 194 F CA 0.387 58.311 58.000 -0.126 0.000 1.340 194 F CB -0.438 38.395 39.000 -0.278 0.000 1.031 194 F HN 0.042 nan 8.300 nan 0.000 0.500 195 L N -0.262 120.836 121.223 -0.209 0.000 2.056 195 L HA -0.105 4.235 4.340 0.000 0.000 0.207 195 L C 2.174 178.942 176.870 -0.170 0.000 1.078 195 L CA 1.612 56.320 54.840 -0.220 0.000 0.749 195 L CB -1.105 40.867 42.059 -0.145 0.000 0.901 195 L HN 0.023 nan 8.230 nan 0.000 0.433 196 V N -0.088 119.756 119.914 -0.117 0.000 2.343 196 V HA -0.263 3.857 4.120 0.000 0.000 0.247 196 V C 2.330 178.363 176.094 -0.100 0.000 1.051 196 V CA 1.851 64.100 62.300 -0.084 0.000 1.036 196 V CB -0.820 30.974 31.823 -0.047 0.000 0.654 196 V HN 0.409 nan 8.190 nan 0.000 0.451 197 D N 0.235 120.560 120.400 -0.124 0.000 2.123 197 D HA -0.152 4.488 4.640 0.000 0.000 0.196 197 D C 2.142 178.352 176.300 -0.150 0.000 0.992 197 D CA 1.268 55.197 54.000 -0.118 0.000 0.833 197 D CB -0.319 40.425 40.800 -0.093 0.000 0.954 197 D HN 0.334 nan 8.370 nan 0.000 0.455 198 L N 0.304 121.371 121.223 -0.260 0.000 2.079 198 L HA -0.170 4.171 4.340 0.000 0.000 0.210 198 L C 2.404 179.239 176.870 -0.057 0.000 1.081 198 L CA 0.776 55.533 54.840 -0.137 0.000 0.752 198 L CB -0.271 41.670 42.059 -0.197 0.000 0.896 198 L HN 0.063 nan 8.230 nan 0.000 0.433 199 I N -1.007 119.511 120.570 -0.087 0.000 2.333 199 I HA -0.214 3.957 4.170 0.000 0.000 0.246 199 I C 2.528 178.599 176.117 -0.077 0.000 1.106 199 I CA 0.916 62.174 61.300 -0.070 0.000 1.411 199 I CB -0.299 37.660 38.000 -0.069 0.000 1.082 199 I HN 0.121 nan 8.210 nan 0.000 0.420 200 K N 1.222 121.576 120.400 -0.077 0.000 2.044 200 K HA -0.187 4.133 4.320 0.000 0.000 0.210 200 K C 1.296 177.836 176.600 -0.100 0.000 1.049 200 K CA 1.968 58.213 56.287 -0.071 0.000 0.927 200 K CB -0.394 32.074 32.500 -0.054 0.000 0.713 200 K HN 0.401 nan 8.250 nan 0.000 0.443 201 N N 0.642 119.258 118.700 -0.140 0.000 2.434 201 N HA -0.001 4.740 4.740 0.000 0.000 0.196 201 N C -0.583 174.679 175.510 -0.415 0.000 1.183 201 N CA 0.124 53.025 53.050 -0.249 0.000 0.849 201 N CB 0.250 38.590 38.487 -0.246 0.000 0.992 201 N HN 0.107 nan 8.380 nan 0.000 0.460 202 K N -1.014 119.235 120.400 -0.251 0.000 3.341 202 K HA -0.235 4.086 4.320 0.000 0.000 0.305 202 K C -0.172 176.332 176.600 -0.160 0.000 1.270 202 K CA 0.548 56.724 56.287 -0.185 0.000 0.897 202 K CB -1.478 30.930 32.500 -0.152 0.000 1.264 202 K HN 0.492 nan 8.250 nan 0.000 0.468 203 H N -0.621 118.440 119.070 -0.016 0.000 2.502 203 H HA 0.177 4.733 4.556 0.000 0.000 0.283 203 H C 0.980 176.313 175.328 0.008 0.000 1.015 203 H CA 0.937 56.986 56.048 0.002 0.000 1.298 203 H CB 0.222 29.986 29.762 0.003 0.000 1.411 203 H HN 0.265 nan 8.280 nan 0.000 0.556 204 M N 0.008 119.655 119.600 0.078 0.000 2.593 204 M HA 0.215 4.695 4.480 0.000 0.000 0.290 204 M C -0.702 175.586 176.300 -0.020 0.000 1.244 204 M CA -0.845 54.471 55.300 0.027 0.000 0.857 204 M CB 2.667 35.272 32.600 0.009 0.000 1.738 204 M HN -0.171 nan 8.290 nan 0.000 0.461 205 N N 0.021 118.700 118.700 -0.035 0.000 2.479 205 N HA 0.493 5.233 4.740 0.000 0.000 0.285 205 N C 0.566 176.037 175.510 -0.065 0.000 1.075 205 N CA 0.182 53.205 53.050 -0.044 0.000 0.967 205 N CB 1.749 40.215 38.487 -0.036 0.000 1.137 205 N HN 0.757 nan 8.380 nan 0.000 0.472 206 A N 2.028 124.814 122.820 -0.056 0.000 1.940 206 A HA -0.152 4.168 4.320 0.000 0.000 0.219 206 A C 0.668 178.215 177.584 -0.062 0.000 1.176 206 A CA 1.717 53.720 52.037 -0.058 0.000 0.631 206 A CB -0.354 18.621 19.000 -0.042 0.000 0.814 206 A HN 0.817 nan 8.150 nan 0.000 0.446 207 D N -0.177 120.192 120.400 -0.052 0.000 3.071 207 D HA 0.125 4.765 4.640 0.000 0.000 0.259 207 D C -0.666 175.599 176.300 -0.059 0.000 1.331 207 D CA -0.122 53.850 54.000 -0.047 0.000 0.861 207 D CB -0.923 39.859 40.800 -0.029 0.000 1.059 207 D HN 0.065 nan 8.370 nan 0.000 0.486 208 T N 1.265 115.763 114.554 -0.092 0.000 2.723 208 T HA 0.337 4.687 4.350 0.000 0.000 0.297 208 T C 0.038 174.659 174.700 -0.132 0.000 0.925 208 T CA -0.592 61.441 62.100 -0.113 0.000 1.030 208 T CB 0.900 69.674 68.868 -0.156 0.000 0.905 208 T HN 0.371 nan 8.240 nan 0.000 0.502 209 D N 1.163 121.509 120.400 -0.090 0.000 2.564 209 D HA 0.190 4.830 4.640 0.000 0.000 0.273 209 D C 1.128 177.382 176.300 -0.077 0.000 1.192 209 D CA -1.010 52.948 54.000 -0.070 0.000 1.080 209 D CB 0.345 41.138 40.800 -0.011 0.000 1.160 209 D HN 0.306 nan 8.370 nan 0.000 0.607 210 Y N -0.094 120.118 120.300 -0.147 0.000 2.145 210 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 210 Y C 2.641 178.522 175.900 -0.032 0.000 1.145 210 Y CA 2.369 60.394 58.100 -0.125 0.000 1.148 210 Y CB -0.484 37.945 38.460 -0.052 0.000 0.981 210 Y HN 0.383 nan 8.280 nan 0.000 0.507 211 S N 0.107 115.897 115.700 0.151 0.000 2.353 211 S HA -0.227 4.243 4.470 0.000 0.000 0.222 211 S C 2.017 176.605 174.600 -0.021 0.000 1.035 211 S CA 1.927 60.183 58.200 0.095 0.000 1.025 211 S CB -0.665 62.598 63.200 0.105 0.000 0.902 211 S HN 0.510 nan 8.310 nan 0.000 0.440 212 I N 1.397 121.949 120.570 -0.029 0.000 2.127 212 I HA -0.211 3.959 4.170 0.000 0.000 0.241 212 I C 2.739 178.823 176.117 -0.055 0.000 1.075 212 I CA 1.294 62.574 61.300 -0.034 0.000 1.334 212 I CB -0.550 37.430 38.000 -0.033 0.000 1.040 212 I HN 0.353 nan 8.210 nan 0.000 0.405 213 A N -0.031 122.728 122.820 -0.103 0.000 1.972 213 A HA -0.263 4.057 4.320 0.000 0.000 0.219 213 A C 2.291 179.823 177.584 -0.086 0.000 1.169 213 A CA 1.919 53.903 52.037 -0.089 0.000 0.635 213 A CB -0.622 18.301 19.000 -0.128 0.000 0.810 213 A HN 0.519 nan 8.150 nan 0.000 0.446 214 E N -0.205 119.874 120.200 -0.202 0.000 2.028 214 E HA -0.102 4.248 4.350 0.000 0.000 0.191 214 E C 2.214 178.816 176.600 0.003 0.000 0.988 214 E CA 0.996 57.311 56.400 -0.141 0.000 0.799 214 E CB -0.262 29.297 29.700 -0.235 0.000 0.755 214 E HN 0.526 nan 8.360 nan 0.000 0.447 215 A N 1.216 124.033 122.820 -0.006 0.000 1.940 215 A HA -0.149 4.172 4.320 0.000 0.000 0.219 215 A C 2.374 179.974 177.584 0.026 0.000 1.176 215 A CA 1.904 53.951 52.037 0.017 0.000 0.631 215 A CB -0.831 18.176 19.000 0.011 0.000 0.814 215 A HN 0.424 nan 8.150 nan 0.000 0.446 216 A N -1.050 121.790 122.820 0.033 0.000 1.865 216 A HA -0.104 4.216 4.320 0.000 0.000 0.217 216 A C 2.114 179.741 177.584 0.073 0.000 1.191 216 A CA 1.767 53.831 52.037 0.046 0.000 0.623 216 A CB -0.791 18.241 19.000 0.053 0.000 0.826 216 A HN 0.720 nan 8.150 nan 0.000 0.444 217 F N 1.075 121.010 119.950 -0.025 0.000 2.128 217 F HA -0.113 4.414 4.527 0.000 0.000 0.295 217 F C 2.109 177.892 175.800 -0.028 0.000 1.100 217 F CA 1.867 59.856 58.000 -0.019 0.000 1.260 217 F CB -0.396 38.590 39.000 -0.023 0.000 1.009 217 F HN 0.281 nan 8.300 nan 0.000 0.476 218 N N 0.184 118.954 118.700 0.116 0.000 2.205 218 N HA -0.181 4.559 4.740 0.000 0.000 0.186 218 N C 0.842 176.302 175.510 -0.084 0.000 1.015 218 N CA 1.068 54.127 53.050 0.015 0.000 0.862 218 N CB -0.183 38.340 38.487 0.059 0.000 0.986 218 N HN 0.360 nan 8.380 nan 0.000 0.429 219 K N 0.188 120.543 120.400 -0.074 0.000 2.493 219 K HA 0.129 4.449 4.320 0.000 0.000 0.207 219 K C 0.504 177.039 176.600 -0.108 0.000 1.033 219 K CA -0.104 56.139 56.287 -0.073 0.000 1.161 219 K CB 0.793 33.272 32.500 -0.034 0.000 0.873 219 K HN 0.129 nan 8.250 nan 0.000 0.491 220 G N 2.098 110.779 108.800 -0.199 0.000 2.249 220 G HA2 -0.303 3.658 3.960 0.000 0.000 0.273 220 G HA3 -0.303 3.658 3.960 0.000 0.000 0.273 220 G C 0.416 175.245 174.900 -0.119 0.000 1.036 220 G CA 0.520 45.492 45.100 -0.213 0.000 0.824 220 G HN 0.508 nan 8.290 nan 0.000 0.504 221 E N -1.221 118.932 120.200 -0.079 0.000 2.318 221 E HA 0.105 4.455 4.350 0.000 0.000 0.193 221 E C 1.155 177.756 176.600 0.001 0.000 0.998 221 E CA 0.967 57.351 56.400 -0.027 0.000 0.859 221 E CB 0.428 30.124 29.700 -0.006 0.000 0.812 221 E HN 0.360 nan 8.360 nan 0.000 0.492 222 T N -1.425 113.136 114.554 0.011 0.000 2.900 222 T HA 0.475 4.825 4.350 0.000 0.000 0.295 222 T C 0.372 175.141 174.700 0.115 0.000 1.044 222 T CA -0.179 61.974 62.100 0.089 0.000 0.995 222 T CB 1.716 70.681 68.868 0.162 0.000 1.072 222 T HN -0.020 nan 8.240 nan 0.000 0.473 223 A N 4.175 127.081 122.820 0.144 0.000 2.014 223 A HA 0.384 4.704 4.320 0.000 0.000 0.218 223 A C 0.807 178.612 177.584 0.367 0.000 1.163 223 A CA 0.898 53.039 52.037 0.174 0.000 0.652 223 A CB -0.234 18.838 19.000 0.121 0.000 0.808 223 A HN 0.741 nan 8.150 nan 0.000 0.449 224 M N -2.181 117.641 119.600 0.370 0.000 2.531 224 M HA 0.447 4.928 4.480 0.000 0.000 0.286 224 M C -0.639 175.759 176.300 0.163 0.000 1.232 224 M CA -0.193 55.282 55.300 0.292 0.000 0.877 224 M CB 2.590 35.259 32.600 0.115 0.000 1.726 224 M HN 0.063 nan 8.290 nan 0.000 0.463 225 T N 1.319 115.770 114.554 -0.171 0.000 2.838 225 T HA 0.818 5.168 4.350 0.000 0.000 0.292 225 T C -1.811 172.777 174.700 -0.187 0.000 1.113 225 T CA -0.567 61.427 62.100 -0.177 0.000 1.008 225 T CB 1.391 70.020 68.868 -0.398 0.000 1.259 225 T HN 0.569 nan 8.240 nan 0.000 0.520 226 I N 3.321 123.846 120.570 -0.075 0.000 2.447 226 I HA 0.551 4.721 4.170 0.000 0.000 0.287 226 I C -0.384 175.819 176.117 0.142 0.000 1.023 226 I CA -0.749 60.510 61.300 -0.069 0.000 1.083 226 I CB 1.795 39.639 38.000 -0.260 0.000 1.245 226 I HN 0.512 nan 8.210 nan 0.000 0.434 227 N N 2.816 121.545 118.700 0.049 0.000 3.261 227 N HA 0.523 5.263 4.740 0.000 0.000 0.248 227 N C -0.967 174.346 175.510 -0.328 0.000 1.498 227 N CA -0.334 52.743 53.050 0.045 0.000 0.884 227 N CB 2.181 40.670 38.487 0.003 0.000 1.428 227 N HN 0.665 nan 8.380 nan 0.000 0.517 228 G N -0.147 108.053 108.800 -1.000 0.000 2.705 228 G HA2 0.495 4.456 3.960 0.000 0.000 0.299 228 G HA3 0.495 4.456 3.960 0.000 0.000 0.299 228 G C -1.944 171.942 174.900 -1.691 0.000 1.315 228 G CA -1.099 43.084 45.100 -1.528 0.000 1.045 228 G HN 0.358 nan 8.290 nan 0.000 0.517 229 P HA -0.097 nan 4.420 nan 0.000 0.219 229 P C 1.409 178.148 177.300 -0.934 0.000 1.146 229 P CA 1.500 63.476 63.100 -1.873 0.000 0.808 229 P CB -0.010 30.977 31.700 -1.188 0.000 0.779 230 W N 0.150 121.217 121.300 -0.390 0.000 2.350 230 W HA -0.008 4.653 4.660 0.000 0.000 0.289 230 W C 1.726 178.208 176.519 -0.061 0.000 1.215 230 W CA 1.162 58.403 57.345 -0.173 0.000 1.236 230 W CB -1.856 27.528 29.460 -0.125 0.000 1.130 230 W HN -0.123 nan 8.180 nan 0.000 0.541 231 A N -0.756 121.895 122.820 -0.281 0.000 2.275 231 A HA 0.149 4.470 4.320 0.000 0.000 0.212 231 A C 1.458 179.072 177.584 0.049 0.000 1.201 231 A CA 0.286 52.336 52.037 0.021 0.000 0.843 231 A CB -1.040 17.973 19.000 0.023 0.000 0.873 231 A HN 0.361 nan 8.150 nan 0.000 0.492 232 W N 1.074 122.296 121.300 -0.130 0.000 2.379 232 W HA -0.146 4.514 4.660 0.000 0.000 0.307 232 W C 2.774 179.251 176.519 -0.071 0.000 1.200 232 W CA 1.289 58.547 57.345 -0.145 0.000 1.297 232 W CB -1.316 28.110 29.460 -0.056 0.000 1.140 232 W HN 0.530 nan 8.180 nan 0.000 0.507 233 S N -0.131 115.716 115.700 0.244 0.000 2.419 233 S HA -0.195 4.275 4.470 0.000 0.000 0.233 233 S C 1.502 176.170 174.600 0.114 0.000 1.016 233 S CA 1.489 59.788 58.200 0.166 0.000 0.974 233 S CB -1.043 62.242 63.200 0.142 0.000 0.786 233 S HN 0.406 nan 8.310 nan 0.000 0.492 234 N N 0.918 119.683 118.700 0.108 0.000 2.309 234 N HA 0.094 4.835 4.740 0.000 0.000 0.182 234 N C 1.598 177.139 175.510 0.052 0.000 1.018 234 N CA 1.405 54.506 53.050 0.085 0.000 0.876 234 N CB -0.232 38.319 38.487 0.106 0.000 0.972 234 N HN 0.491 nan 8.380 nan 0.000 0.434 235 I N 0.588 121.164 120.570 0.010 0.000 2.480 235 I HA -0.140 4.030 4.170 0.000 0.000 0.251 235 I C 1.375 177.498 176.117 0.010 0.000 1.124 235 I CA 0.717 61.979 61.300 -0.064 0.000 1.444 235 I CB -0.229 37.548 38.000 -0.371 0.000 1.098 235 I HN -0.015 nan 8.210 nan 0.000 0.428 236 D N 1.251 121.694 120.400 0.072 0.000 2.116 236 D HA -0.179 4.462 4.640 0.000 0.000 0.193 236 D C 2.251 178.603 176.300 0.087 0.000 0.998 236 D CA 2.215 56.299 54.000 0.140 0.000 0.836 236 D CB -0.433 40.448 40.800 0.135 0.000 0.951 236 D HN 0.353 nan 8.370 nan 0.000 0.449 237 T N -0.792 113.801 114.554 0.065 0.000 2.777 237 T HA -0.144 4.206 4.350 0.000 0.000 0.266 237 T C 2.049 176.771 174.700 0.036 0.000 1.040 237 T CA 1.561 63.689 62.100 0.047 0.000 1.141 237 T CB -0.566 68.330 68.868 0.045 0.000 0.868 237 T HN 0.203 nan 8.240 nan 0.000 0.444 238 S N 1.371 117.091 115.700 0.033 0.000 2.442 238 S HA -0.089 4.381 4.470 0.000 0.000 0.236 238 S C 1.333 175.940 174.600 0.013 0.000 1.007 238 S CA 1.433 59.642 58.200 0.016 0.000 0.965 238 S CB -0.512 62.692 63.200 0.007 0.000 0.773 238 S HN 0.455 nan 8.310 nan 0.000 0.504 239 K N -0.911 119.511 120.400 0.037 0.000 3.547 239 K HA -0.111 4.210 4.320 0.000 0.000 0.309 239 K C -0.304 176.315 176.600 0.033 0.000 1.324 239 K CA 0.810 57.120 56.287 0.039 0.000 0.988 239 K CB -2.376 30.132 32.500 0.013 0.000 1.261 239 K HN 0.385 nan 8.250 nan 0.000 0.444 240 V N 1.796 121.723 119.914 0.021 0.000 2.644 240 V HA -0.112 4.009 4.120 0.000 0.000 0.305 240 V C 0.867 177.004 176.094 0.072 0.000 1.053 240 V CA 0.505 62.794 62.300 -0.020 0.000 1.186 240 V CB 0.600 32.339 31.823 -0.139 0.000 0.895 240 V HN 0.302 nan 8.190 nan 0.000 0.490 241 N N 4.882 123.577 118.700 -0.008 0.000 2.508 241 N HA 0.183 4.924 4.740 0.000 0.000 0.253 241 N C -0.745 174.726 175.510 -0.065 0.000 1.145 241 N CA -0.288 52.733 53.050 -0.048 0.000 0.973 241 N CB -0.120 38.320 38.487 -0.077 0.000 1.305 241 N HN 0.592 nan 8.380 nan 0.000 0.506 242 Y N 0.463 120.664 120.300 -0.166 0.000 2.487 242 Y HA 0.871 5.421 4.550 0.000 0.000 0.337 242 Y C 0.438 176.097 175.900 -0.402 0.000 1.076 242 Y CA -1.417 56.554 58.100 -0.216 0.000 1.115 242 Y CB 0.875 39.337 38.460 0.003 0.000 1.235 242 Y HN 0.215 nan 8.280 nan 0.000 0.468 243 G N 0.928 109.292 108.800 -0.727 0.000 2.568 243 G HA2 0.641 4.601 3.960 0.000 0.000 0.313 243 G HA3 0.641 4.601 3.960 0.000 0.000 0.313 243 G C -1.917 172.789 174.900 -0.323 0.000 1.227 243 G CA -1.189 43.451 45.100 -0.766 0.000 0.979 243 G HN 0.707 nan 8.290 nan 0.000 0.486 244 V N -0.396 119.483 119.914 -0.060 0.000 2.638 244 V HA 0.826 4.946 4.120 0.000 0.000 0.306 244 V C 0.032 176.216 176.094 0.152 0.000 1.052 244 V CA -0.473 61.887 62.300 0.100 0.000 0.885 244 V CB 1.623 33.468 31.823 0.036 0.000 0.999 244 V HN 1.038 nan 8.190 nan 0.000 0.424 245 T N 1.988 116.635 114.554 0.155 0.000 2.711 245 T HA 0.501 4.851 4.350 0.000 0.000 0.302 245 T C -1.008 173.696 174.700 0.006 0.000 1.373 245 T CA -0.330 61.812 62.100 0.072 0.000 1.000 245 T CB 1.778 70.679 68.868 0.055 0.000 1.483 245 T HN 0.416 nan 8.240 nan 0.000 0.499 246 V N 2.955 122.850 119.914 -0.032 0.000 2.788 246 V HA 0.172 4.293 4.120 0.000 0.000 0.307 246 V C 0.694 176.731 176.094 -0.096 0.000 1.069 246 V CA 0.071 62.339 62.300 -0.054 0.000 1.173 246 V CB -0.130 31.657 31.823 -0.059 0.000 0.925 246 V HN 0.635 nan 8.190 nan 0.000 0.492 247 L N 6.902 128.070 121.223 -0.091 0.000 2.456 247 L HA 0.242 4.583 4.340 0.000 0.000 0.272 247 L C -1.906 174.857 176.870 -0.179 0.000 1.189 247 L CA -1.354 53.397 54.840 -0.147 0.000 0.846 247 L CB 0.242 42.262 42.059 -0.065 0.000 1.111 247 L HN 0.489 nan 8.230 nan 0.000 0.475 248 P HA 0.038 nan 4.420 nan 0.000 0.269 248 P C -0.563 176.689 177.300 -0.080 0.000 1.217 248 P CA -0.425 62.464 63.100 -0.352 0.000 0.783 248 P CB 0.237 31.518 31.700 -0.699 0.000 0.898 249 T N -1.234 113.330 114.554 0.016 0.000 2.910 249 T HA 0.491 4.841 4.350 0.000 0.000 0.293 249 T C -0.622 174.285 174.700 0.346 0.000 1.015 249 T CA -0.349 61.835 62.100 0.141 0.000 1.094 249 T CB 0.114 69.002 68.868 0.034 0.000 0.968 249 T HN 0.187 nan 8.240 nan 0.000 0.521 250 F N 1.694 121.732 119.950 0.146 0.000 2.495 250 F HA 0.508 5.035 4.527 0.000 0.000 0.327 250 F C 0.576 176.337 175.800 -0.065 0.000 1.103 250 F CA -1.542 56.470 58.000 0.021 0.000 0.949 250 F CB 1.445 40.379 39.000 -0.110 0.000 1.142 250 F HN 0.844 nan 8.300 nan 0.000 0.457 251 K N 4.524 124.444 120.400 -0.800 0.000 3.213 251 K HA -0.193 4.128 4.320 0.000 0.000 0.266 251 K C 0.995 177.438 176.600 -0.261 0.000 0.911 251 K CA 0.993 56.935 56.287 -0.575 0.000 0.684 251 K CB -1.403 30.695 32.500 -0.670 0.000 1.402 251 K HN 1.288 nan 8.250 nan 0.000 0.465 252 G N -1.030 107.671 108.800 -0.166 0.000 2.228 252 G HA2 -0.354 3.606 3.960 0.000 0.000 0.270 252 G HA3 -0.354 3.606 3.960 0.000 0.000 0.270 252 G C -0.045 174.824 174.900 -0.052 0.000 0.976 252 G CA 0.703 45.749 45.100 -0.090 0.000 0.636 252 G HN 0.357 nan 8.290 nan 0.000 0.542 253 Q N 0.863 120.639 119.800 -0.040 0.000 2.230 253 Q HA 0.447 4.787 4.340 0.000 0.000 0.253 253 Q C -2.222 173.800 176.000 0.038 0.000 0.919 253 Q CA -2.005 53.794 55.803 -0.008 0.000 0.908 253 Q CB 1.901 30.632 28.738 -0.012 0.000 1.245 253 Q HN 0.299 nan 8.270 nan 0.000 0.437 254 P HA 0.023 nan 4.420 nan 0.000 0.269 254 P C -0.381 176.951 177.300 0.053 0.000 1.215 254 P CA -0.023 63.094 63.100 0.028 0.000 0.780 254 P CB 0.643 32.337 31.700 -0.010 0.000 0.898 255 S N 1.490 117.246 115.700 0.094 0.000 2.568 255 S HA 0.058 4.529 4.470 0.000 0.000 0.282 255 S C 0.606 175.200 174.600 -0.010 0.000 1.338 255 S CA 0.082 58.340 58.200 0.096 0.000 1.045 255 S CB -0.100 63.227 63.200 0.212 0.000 0.873 255 S HN 0.325 nan 8.310 nan 0.000 0.516 256 K N 3.278 123.621 120.400 -0.096 0.000 2.724 256 K HA 0.282 4.602 4.320 0.000 0.000 0.198 256 K C -2.556 173.947 176.600 -0.163 0.000 1.099 256 K CA -1.966 54.239 56.287 -0.137 0.000 1.025 256 K CB 0.639 33.018 32.500 -0.202 0.000 1.509 256 K HN 0.354 nan 8.250 nan 0.000 0.564 257 P HA 0.128 nan 4.420 nan 0.000 0.281 257 P C -0.537 176.782 177.300 0.031 0.000 1.249 257 P CA -0.462 62.610 63.100 -0.046 0.000 0.810 257 P CB 0.704 32.391 31.700 -0.022 0.000 1.008 258 F N 0.551 120.616 119.950 0.191 0.000 2.518 258 F HA 0.114 4.641 4.527 0.000 0.000 0.359 258 F C 0.788 176.739 175.800 0.252 0.000 1.118 258 F CA 0.343 58.502 58.000 0.264 0.000 1.287 258 F CB 0.321 39.538 39.000 0.362 0.000 1.132 258 F HN -0.027 nan 8.300 nan 0.000 0.587 259 V N 2.794 122.999 119.914 0.485 0.000 2.350 259 V HA 0.540 4.660 4.120 0.000 0.000 0.285 259 V C 0.302 176.604 176.094 0.348 0.000 1.014 259 V CA -0.858 61.650 62.300 0.346 0.000 0.831 259 V CB 1.155 33.159 31.823 0.302 0.000 1.000 259 V HN 0.890 nan 8.190 nan 0.000 0.433 260 G N 3.653 112.620 108.800 0.279 0.000 2.347 260 G HA2 0.540 4.500 3.960 0.000 0.000 0.314 260 G HA3 0.540 4.500 3.960 0.000 0.000 0.314 260 G C -0.706 174.276 174.900 0.136 0.000 1.126 260 G CA -0.360 44.891 45.100 0.252 0.000 0.929 260 G HN 0.528 nan 8.290 nan 0.000 0.441 261 V N 4.585 124.561 119.914 0.103 0.000 2.318 261 V HA 0.149 4.269 4.120 0.000 0.000 0.271 261 V C 0.345 176.407 176.094 -0.053 0.000 1.030 261 V CA -0.836 61.405 62.300 -0.097 0.000 0.844 261 V CB 1.063 32.675 31.823 -0.352 0.000 1.015 261 V HN 0.693 nan 8.190 nan 0.000 0.460 262 L N 6.077 127.267 121.223 -0.054 0.000 2.615 262 L HA 0.176 4.516 4.340 0.000 0.000 0.271 262 L C 0.451 177.311 176.870 -0.016 0.000 1.183 262 L CA 1.236 56.050 54.840 -0.044 0.000 0.933 262 L CB 0.210 42.251 42.059 -0.031 0.000 1.199 262 L HN 0.710 nan 8.230 nan 0.000 0.487 263 S N 3.931 119.586 115.700 -0.075 0.000 2.513 263 S HA 0.836 5.307 4.470 0.000 0.000 0.299 263 S C -0.369 174.237 174.600 0.011 0.000 1.087 263 S CA -0.462 57.674 58.200 -0.106 0.000 1.012 263 S CB 1.775 64.764 63.200 -0.351 0.000 1.044 263 S HN 0.876 nan 8.310 nan 0.000 0.485 264 A N 2.131 125.021 122.820 0.115 0.000 2.249 264 A HA 0.738 5.058 4.320 0.000 0.000 0.314 264 A C 0.482 178.202 177.584 0.227 0.000 1.290 264 A CA -0.526 51.482 52.037 -0.048 0.000 0.893 264 A CB 0.024 18.841 19.000 -0.305 0.000 1.165 264 A HN 0.879 nan 8.150 nan 0.000 0.530 265 G N 0.961 109.964 108.800 0.338 0.000 2.491 265 G HA2 0.622 4.582 3.960 0.000 0.000 0.327 265 G HA3 0.622 4.582 3.960 0.000 0.000 0.327 265 G C -0.622 174.281 174.900 0.005 0.000 1.189 265 G CA -0.647 44.602 45.100 0.249 0.000 0.956 265 G HN 0.670 nan 8.290 nan 0.000 0.491 266 I N 0.964 121.541 120.570 0.012 0.000 2.465 266 I HA 0.174 4.344 4.170 0.000 0.000 0.291 266 I C -0.432 175.677 176.117 -0.013 0.000 1.014 266 I CA -1.009 60.286 61.300 -0.009 0.000 1.093 266 I CB 2.065 40.096 38.000 0.051 0.000 1.267 266 I HN 0.337 nan 8.210 nan 0.000 0.431 267 N N 3.827 122.518 118.700 -0.014 0.000 2.454 267 N HA 0.055 4.795 4.740 0.000 0.000 0.260 267 N C 0.829 176.327 175.510 -0.021 0.000 1.218 267 N CA 0.479 53.540 53.050 0.019 0.000 0.904 267 N CB 1.591 40.064 38.487 -0.025 0.000 1.065 267 N HN 0.806 nan 8.380 nan 0.000 0.462 268 A N 4.224 127.025 122.820 -0.032 0.000 1.873 268 A HA -0.109 4.211 4.320 0.000 0.000 0.218 268 A C 1.265 178.825 177.584 -0.041 0.000 1.193 268 A CA 2.003 54.020 52.037 -0.034 0.000 0.629 268 A CB -0.749 18.224 19.000 -0.045 0.000 0.826 268 A HN 0.750 nan 8.150 nan 0.000 0.447 269 A N -0.237 122.544 122.820 -0.065 0.000 3.282 269 A HA 0.534 4.854 4.320 0.000 0.000 0.287 269 A C 0.536 178.081 177.584 -0.066 0.000 1.366 269 A CA 0.371 52.371 52.037 -0.062 0.000 1.069 269 A CB -0.676 18.280 19.000 -0.074 0.000 1.109 269 A HN 0.390 nan 8.150 nan 0.000 0.638 270 S N 1.176 116.844 115.700 -0.054 0.000 2.537 270 S HA 0.419 4.889 4.470 0.000 0.000 0.275 270 S C -0.684 173.894 174.600 -0.038 0.000 1.272 270 S CA -1.262 56.905 58.200 -0.054 0.000 1.050 270 S CB 0.789 63.960 63.200 -0.050 0.000 0.961 270 S HN 0.420 nan 8.310 nan 0.000 0.496 271 P HA -0.063 nan 4.420 nan 0.000 0.216 271 P C -0.302 176.990 177.300 -0.014 0.000 1.153 271 P CA 0.917 64.001 63.100 -0.026 0.000 0.848 271 P CB -0.094 31.589 31.700 -0.028 0.000 0.787 272 N N 0.930 119.622 118.700 -0.014 0.000 2.807 272 N HA 0.081 4.822 4.740 0.000 0.000 0.259 272 N C 0.868 176.382 175.510 0.007 0.000 1.149 272 N CA 0.038 53.089 53.050 0.001 0.000 1.042 272 N CB 0.898 39.386 38.487 0.001 0.000 1.367 272 N HN 0.251 nan 8.380 nan 0.000 0.516 273 K N 1.366 121.774 120.400 0.014 0.000 1.995 273 K HA -0.036 4.284 4.320 0.000 0.000 0.207 273 K C 1.315 177.939 176.600 0.040 0.000 1.041 273 K CA 1.052 57.353 56.287 0.023 0.000 0.942 273 K CB 0.252 32.763 32.500 0.020 0.000 0.731 273 K HN 0.339 nan 8.250 nan 0.000 0.439 274 E N 0.727 120.953 120.200 0.043 0.000 2.274 274 E HA -0.073 4.278 4.350 0.000 0.000 0.194 274 E C 1.894 178.540 176.600 0.077 0.000 0.996 274 E CA 0.381 56.815 56.400 0.056 0.000 0.840 274 E CB 0.137 29.867 29.700 0.050 0.000 0.772 274 E HN 0.170 nan 8.360 nan 0.000 0.491 275 L N 0.226 121.498 121.223 0.082 0.000 2.109 275 L HA -0.115 4.225 4.340 0.000 0.000 0.207 275 L C 2.402 179.332 176.870 0.100 0.000 1.086 275 L CA 0.865 55.784 54.840 0.131 0.000 0.760 275 L CB -0.212 41.920 42.059 0.122 0.000 0.910 275 L HN 0.150 nan 8.230 nan 0.000 0.437 276 A N 0.002 122.848 122.820 0.044 0.000 1.855 276 A HA -0.232 4.088 4.320 0.000 0.000 0.215 276 A C 2.358 179.954 177.584 0.021 0.000 1.191 276 A CA 1.746 53.790 52.037 0.012 0.000 0.613 276 A CB -0.488 18.515 19.000 0.006 0.000 0.829 276 A HN 0.298 nan 8.150 nan 0.000 0.442 277 K N 0.152 120.576 120.400 0.039 0.000 2.059 277 K HA -0.304 4.016 4.320 0.000 0.000 0.212 277 K C 1.976 178.539 176.600 -0.062 0.000 1.050 277 K CA 2.273 58.560 56.287 0.001 0.000 0.927 277 K CB -0.258 32.283 32.500 0.068 0.000 0.714 277 K HN 0.523 nan 8.250 nan 0.000 0.447 278 E N -0.106 120.119 120.200 0.041 0.000 2.097 278 E HA -0.229 4.121 4.350 0.000 0.000 0.196 278 E C 1.852 178.524 176.600 0.121 0.000 1.000 278 E CA 1.618 58.094 56.400 0.126 0.000 0.804 278 E CB -0.426 29.422 29.700 0.248 0.000 0.740 278 E HN 0.432 nan 8.360 nan 0.000 0.454 279 F N 0.554 120.357 119.950 -0.245 0.000 2.113 279 F HA -0.027 4.500 4.527 0.000 0.000 0.297 279 F C 1.737 177.402 175.800 -0.225 0.000 1.103 279 F CA 1.419 59.088 58.000 -0.552 0.000 1.248 279 F CB -0.178 38.316 39.000 -0.843 0.000 0.999 279 F HN 0.038 nan 8.300 nan 0.000 0.475 280 L N -0.072 120.985 121.223 -0.277 0.000 2.023 280 L HA -0.155 4.186 4.340 0.000 0.000 0.205 280 L C 2.437 179.095 176.870 -0.354 0.000 1.073 280 L CA 1.630 56.235 54.840 -0.392 0.000 0.745 280 L CB -0.925 40.815 42.059 -0.532 0.000 0.900 280 L HN 0.098 nan 8.230 nan 0.000 0.435 281 E N 0.243 120.184 120.200 -0.432 0.000 2.110 281 E HA -0.176 4.175 4.350 0.000 0.000 0.193 281 E C 1.437 178.047 176.600 0.017 0.000 0.988 281 E CA 1.188 57.345 56.400 -0.405 0.000 0.804 281 E CB -0.021 29.294 29.700 -0.642 0.000 0.745 281 E HN 0.491 nan 8.360 nan 0.000 0.458 282 N N -1.402 117.306 118.700 0.013 0.000 2.250 282 N HA 0.040 4.780 4.740 0.000 0.000 0.190 282 N C 0.570 175.979 175.510 -0.169 0.000 1.116 282 N CA 0.502 53.564 53.050 0.021 0.000 0.881 282 N CB 0.430 38.989 38.487 0.121 0.000 1.006 282 N HN 0.182 nan 8.380 nan 0.000 0.491 283 Y N -0.564 119.631 120.300 -0.175 0.000 2.736 283 Y HA 0.265 4.815 4.550 0.000 0.000 0.272 283 Y C 1.696 177.392 175.900 -0.340 0.000 1.118 283 Y CA -0.265 57.695 58.100 -0.234 0.000 1.248 283 Y CB -0.032 38.271 38.460 -0.261 0.000 1.437 283 Y HN -0.132 nan 8.280 nan 0.000 0.481 284 L N 0.198 121.196 121.223 -0.374 0.000 2.022 284 L HA 0.110 4.450 4.340 0.000 0.000 0.204 284 L C 0.714 177.503 176.870 -0.134 0.000 1.076 284 L CA 1.632 56.302 54.840 -0.284 0.000 0.749 284 L CB -0.534 41.344 42.059 -0.300 0.000 0.903 284 L HN 0.061 nan 8.230 nan 0.000 0.439 285 L N 1.841 123.027 121.223 -0.062 0.000 2.436 285 L HA 0.156 4.496 4.340 0.000 0.000 0.244 285 L C -0.386 176.488 176.870 0.006 0.000 1.396 285 L CA 0.015 54.874 54.840 0.032 0.000 1.217 285 L CB -1.672 40.516 42.059 0.215 0.000 1.420 285 L HN 0.480 nan 8.230 nan 0.000 0.434 286 T N -5.669 108.840 114.554 -0.076 0.000 2.821 286 T HA 0.253 4.603 4.350 0.000 0.000 0.306 286 T C 0.355 174.952 174.700 -0.171 0.000 1.313 286 T CA -0.872 61.170 62.100 -0.096 0.000 1.012 286 T CB 1.792 70.594 68.868 -0.111 0.000 1.298 286 T HN -0.006 nan 8.240 nan 0.000 0.502 287 D N 0.617 120.930 120.400 -0.145 0.000 2.104 287 D HA -0.054 4.587 4.640 0.000 0.000 0.194 287 D C 1.762 177.854 176.300 -0.347 0.000 0.994 287 D CA 1.682 55.545 54.000 -0.228 0.000 0.830 287 D CB -0.070 40.722 40.800 -0.013 0.000 0.959 287 D HN 0.760 nan 8.370 nan 0.000 0.452 288 E N -0.016 120.071 120.200 -0.189 0.000 2.072 288 E HA -0.002 4.349 4.350 0.000 0.000 0.191 288 E C 2.247 178.752 176.600 -0.157 0.000 0.985 288 E CA 1.229 57.545 56.400 -0.141 0.000 0.801 288 E CB -0.593 29.061 29.700 -0.077 0.000 0.750 288 E HN 0.308 nan 8.360 nan 0.000 0.452 289 G N 0.855 109.561 108.800 -0.157 0.000 2.404 289 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 289 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 289 G C 1.543 176.340 174.900 -0.171 0.000 1.174 289 G CA 0.547 45.572 45.100 -0.126 0.000 0.780 289 G HN 0.122 nan 8.290 nan 0.000 0.537 290 L N 0.194 121.255 121.223 -0.270 0.000 2.131 290 L HA -0.041 4.300 4.340 0.000 0.000 0.210 290 L C 2.727 179.393 176.870 -0.339 0.000 1.092 290 L CA 1.377 56.035 54.840 -0.302 0.000 0.759 290 L CB -0.326 41.508 42.059 -0.374 0.000 0.903 290 L HN 0.380 nan 8.230 nan 0.000 0.435 291 E N 0.486 120.395 120.200 -0.485 0.000 2.051 291 E HA -0.246 4.104 4.350 0.000 0.000 0.192 291 E C 2.259 178.817 176.600 -0.070 0.000 0.991 291 E CA 1.308 57.569 56.400 -0.233 0.000 0.799 291 E CB -0.022 29.569 29.700 -0.183 0.000 0.748 291 E HN 0.424 nan 8.360 nan 0.000 0.449 292 A N 0.420 123.194 122.820 -0.077 0.000 1.883 292 A HA -0.188 4.133 4.320 0.000 0.000 0.217 292 A C 2.438 180.002 177.584 -0.033 0.000 1.186 292 A CA 1.780 53.797 52.037 -0.033 0.000 0.624 292 A CB -0.847 18.144 19.000 -0.014 0.000 0.822 292 A HN 0.246 nan 8.150 nan 0.000 0.444 293 V N 0.449 120.332 119.914 -0.051 0.000 2.343 293 V HA -0.246 3.874 4.120 0.000 0.000 0.247 293 V C 2.378 178.452 176.094 -0.033 0.000 1.051 293 V CA 2.323 64.590 62.300 -0.056 0.000 1.036 293 V CB -1.087 30.684 31.823 -0.085 0.000 0.654 293 V HN 0.705 nan 8.190 nan 0.000 0.451 294 N N 0.103 118.803 118.700 -0.000 0.000 2.223 294 N HA -0.141 4.600 4.740 0.000 0.000 0.185 294 N C 1.750 177.289 175.510 0.048 0.000 1.016 294 N CA 1.132 54.216 53.050 0.057 0.000 0.863 294 N CB -0.110 38.477 38.487 0.167 0.000 0.983 294 N HN 0.413 nan 8.380 nan 0.000 0.429 295 K N -0.463 119.955 120.400 0.030 0.000 2.288 295 K HA -0.091 4.229 4.320 0.000 0.000 0.201 295 K C 0.903 177.499 176.600 -0.007 0.000 1.048 295 K CA 0.910 57.209 56.287 0.021 0.000 0.956 295 K CB 0.043 32.553 32.500 0.017 0.000 0.746 295 K HN 0.274 nan 8.250 nan 0.000 0.461 296 D N 0.561 120.943 120.400 -0.031 0.000 2.144 296 D HA 0.018 4.658 4.640 0.000 0.000 0.207 296 D C -0.060 176.202 176.300 -0.063 0.000 0.970 296 D CA 1.140 55.098 54.000 -0.070 0.000 0.853 296 D CB 0.534 41.262 40.800 -0.120 0.000 1.007 296 D HN -0.124 nan 8.370 nan 0.000 0.469 297 K N -0.003 120.369 120.400 -0.046 0.000 2.535 297 K HA 0.299 4.620 4.320 0.000 0.000 0.251 297 K C -2.694 173.909 176.600 0.005 0.000 0.942 297 K CA -1.809 54.465 56.287 -0.020 0.000 0.798 297 K CB 2.764 35.242 32.500 -0.036 0.000 1.267 297 K HN -0.072 nan 8.250 nan 0.000 0.434 298 P HA 0.001 nan 4.420 nan 0.000 0.262 298 P C 0.367 177.686 177.300 0.032 0.000 1.199 298 P CA 0.214 63.351 63.100 0.061 0.000 0.763 298 P CB 0.530 32.294 31.700 0.106 0.000 0.790 299 L N 2.009 123.254 121.223 0.037 0.000 2.313 299 L HA 0.089 4.430 4.340 0.000 0.000 0.214 299 L C 1.650 178.522 176.870 0.004 0.000 1.119 299 L CA 1.113 55.959 54.840 0.010 0.000 0.809 299 L CB -0.766 41.304 42.059 0.020 0.000 0.933 299 L HN 0.705 nan 8.230 nan 0.000 0.449 300 G N -0.053 108.764 108.800 0.029 0.000 2.481 300 G HA2 -0.207 3.753 3.960 0.000 0.000 0.230 300 G HA3 -0.207 3.753 3.960 0.000 0.000 0.230 300 G C -0.099 174.833 174.900 0.054 0.000 1.210 300 G CA -0.333 44.778 45.100 0.018 0.000 0.936 300 G HN 0.434 nan 8.290 nan 0.000 0.583 301 A N -0.179 122.661 122.820 0.033 0.000 2.425 301 A HA 0.694 5.015 4.320 0.000 0.000 0.249 301 A C 0.793 178.393 177.584 0.026 0.000 1.084 301 A CA 0.779 52.831 52.037 0.025 0.000 0.781 301 A CB 0.400 19.400 19.000 0.001 0.000 1.019 301 A HN 2.334 nan 8.150 nan 0.000 0.490 302 V N -0.444 119.503 119.914 0.055 0.000 2.667 302 V HA 0.753 4.874 4.120 0.000 0.000 0.308 302 V C 0.847 176.995 176.094 0.090 0.000 1.048 302 V CA -0.055 62.295 62.300 0.084 0.000 0.928 302 V CB 1.183 33.116 31.823 0.183 0.000 1.004 302 V HN 1.351 nan 8.190 nan 0.000 0.444 303 A N 3.348 126.194 122.820 0.044 0.000 2.119 303 A HA 0.217 4.537 4.320 0.000 0.000 0.217 303 A C 1.005 178.681 177.584 0.153 0.000 1.153 303 A CA 0.640 52.703 52.037 0.045 0.000 0.692 303 A CB -0.466 18.441 19.000 -0.156 0.000 0.799 303 A HN 1.034 nan 8.150 nan 0.000 0.458 304 L N 0.492 121.783 121.223 0.115 0.000 2.361 304 L HA 0.216 4.557 4.340 0.000 0.000 0.278 304 L C 1.051 177.981 176.870 0.099 0.000 1.113 304 L CA 0.131 55.001 54.840 0.050 0.000 0.849 304 L CB 0.508 42.594 42.059 0.045 0.000 1.155 304 L HN 0.239 nan 8.230 nan 0.000 0.452 305 K N 1.667 121.992 120.400 -0.124 0.000 2.009 305 K HA -0.171 4.149 4.320 0.000 0.000 0.210 305 K C 1.988 178.588 176.600 -0.001 0.000 1.049 305 K CA 1.856 58.014 56.287 -0.216 0.000 0.929 305 K CB -0.197 32.035 32.500 -0.446 0.000 0.714 305 K HN 0.919 nan 8.250 nan 0.000 0.440 306 S N 0.366 116.062 115.700 -0.007 0.000 2.392 306 S HA -0.250 4.221 4.470 0.000 0.000 0.232 306 S C 2.020 176.699 174.600 0.131 0.000 1.041 306 S CA 1.410 59.636 58.200 0.044 0.000 1.026 306 S CB -0.605 62.611 63.200 0.028 0.000 0.845 306 S HN 0.352 nan 8.310 nan 0.000 0.465 307 Y N 2.087 122.394 120.300 0.012 0.000 2.397 307 Y HA 0.209 4.760 4.550 0.000 0.000 0.292 307 Y C 2.442 178.377 175.900 0.058 0.000 1.115 307 Y CA 0.942 59.058 58.100 0.027 0.000 1.208 307 Y CB -0.400 38.071 38.460 0.018 0.000 1.046 307 Y HN 0.314 nan 8.280 nan 0.000 0.552 308 E N 0.912 121.184 120.200 0.120 0.000 2.110 308 E HA -0.214 4.136 4.350 0.000 0.000 0.193 308 E C 1.675 178.289 176.600 0.024 0.000 0.988 308 E CA 2.012 58.462 56.400 0.083 0.000 0.804 308 E CB -0.238 29.628 29.700 0.276 0.000 0.745 308 E HN 0.589 nan 8.360 nan 0.000 0.458 309 E N -0.220 120.014 120.200 0.057 0.000 2.268 309 E HA -0.149 4.201 4.350 0.000 0.000 0.195 309 E C 1.833 178.403 176.600 -0.049 0.000 0.995 309 E CA 0.729 57.143 56.400 0.022 0.000 0.836 309 E CB 0.033 29.759 29.700 0.043 0.000 0.763 309 E HN 0.249 nan 8.360 nan 0.000 0.491 310 E N 0.675 120.801 120.200 -0.124 0.000 2.033 310 E HA -0.081 4.269 4.350 0.000 0.000 0.189 310 E C 2.167 178.615 176.600 -0.253 0.000 0.979 310 E CA 0.619 56.901 56.400 -0.197 0.000 0.802 310 E CB -0.042 29.493 29.700 -0.275 0.000 0.763 310 E HN 0.272 nan 8.360 nan 0.000 0.449 311 L N 0.396 121.397 121.223 -0.371 0.000 2.141 311 L HA -0.107 4.234 4.340 0.000 0.000 0.209 311 L C 2.361 179.159 176.870 -0.119 0.000 1.094 311 L CA 0.994 55.677 54.840 -0.261 0.000 0.763 311 L CB -0.420 41.483 42.059 -0.261 0.000 0.908 311 L HN 0.034 nan 8.230 nan 0.000 0.437 312 A N -0.197 122.570 122.820 -0.088 0.000 2.216 312 A HA -0.152 4.168 4.320 0.000 0.000 0.214 312 A C 2.168 179.723 177.584 -0.049 0.000 1.160 312 A CA 0.965 52.975 52.037 -0.045 0.000 0.725 312 A CB -0.349 18.639 19.000 -0.020 0.000 0.784 312 A HN 0.323 nan 8.150 nan 0.000 0.472 313 K N 0.190 120.552 120.400 -0.063 0.000 2.211 313 K HA -0.135 4.185 4.320 0.000 0.000 0.204 313 K C 0.231 176.791 176.600 -0.068 0.000 1.047 313 K CA 0.912 57.164 56.287 -0.060 0.000 0.935 313 K CB -0.076 32.387 32.500 -0.062 0.000 0.728 313 K HN 0.398 nan 8.250 nan 0.000 0.452 314 D N 0.877 121.232 120.400 -0.074 0.000 2.338 314 D HA 0.016 4.656 4.640 0.000 0.000 0.255 314 D C -1.612 174.637 176.300 -0.085 0.000 1.237 314 D CA -2.176 51.770 54.000 -0.090 0.000 0.883 314 D CB 1.275 42.026 40.800 -0.081 0.000 1.087 314 D HN -0.035 nan 8.370 nan 0.000 0.485 315 P HA -0.156 nan 4.420 nan 0.000 0.219 315 P C 1.179 178.434 177.300 -0.075 0.000 1.146 315 P CA 0.866 63.919 63.100 -0.079 0.000 0.808 315 P CB 0.485 32.130 31.700 -0.090 0.000 0.779 316 R N -0.199 120.211 120.500 -0.149 0.000 2.080 316 R HA -0.069 4.272 4.340 0.000 0.000 0.236 316 R C 2.629 178.979 176.300 0.083 0.000 1.137 316 R CA 1.395 57.396 56.100 -0.164 0.000 0.943 316 R CB -0.990 28.922 30.300 -0.647 0.000 0.846 316 R HN 0.230 nan 8.270 nan 0.000 0.431 317 I N 0.726 121.351 120.570 0.092 0.000 2.286 317 I HA -0.244 3.927 4.170 0.000 0.000 0.248 317 I C 2.619 178.782 176.117 0.076 0.000 1.115 317 I CA 1.181 62.578 61.300 0.163 0.000 1.392 317 I CB -0.366 37.694 38.000 0.100 0.000 1.065 317 I HN 0.216 nan 8.210 nan 0.000 0.418 318 A N 0.675 123.510 122.820 0.025 0.000 1.933 318 A HA -0.134 4.186 4.320 0.000 0.000 0.218 318 A C 2.533 180.124 177.584 0.010 0.000 1.175 318 A CA 1.765 53.804 52.037 0.003 0.000 0.628 318 A CB -0.761 18.233 19.000 -0.011 0.000 0.814 318 A HN 0.421 nan 8.150 nan 0.000 0.444 319 A N -1.353 121.485 122.820 0.030 0.000 1.930 319 A HA -0.056 4.264 4.320 0.000 0.000 0.217 319 A C 2.292 179.907 177.584 0.050 0.000 1.175 319 A CA 2.186 54.245 52.037 0.036 0.000 0.627 319 A CB -1.118 17.912 19.000 0.051 0.000 0.815 319 A HN 0.398 nan 8.150 nan 0.000 0.443 320 T N -0.499 114.112 114.554 0.094 0.000 2.777 320 T HA -0.139 4.211 4.350 0.000 0.000 0.266 320 T C 1.923 176.644 174.700 0.036 0.000 1.040 320 T CA 1.885 64.031 62.100 0.077 0.000 1.141 320 T CB -0.239 68.691 68.868 0.103 0.000 0.868 320 T HN 0.471 nan 8.240 nan 0.000 0.444 321 M N 1.507 121.118 119.600 0.018 0.000 2.175 321 M HA 0.007 4.487 4.480 0.000 0.000 0.264 321 M C 1.996 178.268 176.300 -0.047 0.000 1.063 321 M CA 1.627 56.913 55.300 -0.022 0.000 1.119 321 M CB -0.420 32.134 32.600 -0.076 0.000 1.377 321 M HN 0.240 nan 8.290 nan 0.000 0.415 322 E N -0.183 119.992 120.200 -0.042 0.000 2.031 322 E HA -0.238 4.113 4.350 0.000 0.000 0.193 322 E C 1.686 178.246 176.600 -0.066 0.000 0.994 322 E CA 1.630 57.994 56.400 -0.060 0.000 0.800 322 E CB -0.176 29.499 29.700 -0.041 0.000 0.752 322 E HN 0.579 nan 8.360 nan 0.000 0.447 323 N N 0.291 118.972 118.700 -0.033 0.000 2.272 323 N HA -0.176 4.565 4.740 0.000 0.000 0.185 323 N C 1.564 177.062 175.510 -0.020 0.000 1.014 323 N CA 1.132 54.167 53.050 -0.025 0.000 0.870 323 N CB -0.221 38.264 38.487 -0.004 0.000 0.975 323 N HN 0.259 nan 8.380 nan 0.000 0.433 324 A N 1.157 123.975 122.820 -0.003 0.000 1.897 324 A HA -0.118 4.202 4.320 0.000 0.000 0.215 324 A C 2.163 179.656 177.584 -0.151 0.000 1.181 324 A CA 0.984 53.053 52.037 0.053 0.000 0.620 324 A CB -0.425 18.685 19.000 0.182 0.000 0.821 324 A HN 0.288 nan 8.150 nan 0.000 0.443 325 Q N -0.334 119.251 119.800 -0.357 0.000 2.167 325 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 325 Q C 1.140 176.898 176.000 -0.403 0.000 0.970 325 Q CA 1.372 56.748 55.803 -0.711 0.000 0.855 325 Q CB -0.111 28.326 28.738 -0.501 0.000 0.911 325 Q HN 0.579 nan 8.270 nan 0.000 0.438 326 K N 0.192 120.465 120.400 -0.212 0.000 2.437 326 K HA 0.147 4.468 4.320 0.000 0.000 0.198 326 K C 0.324 176.877 176.600 -0.078 0.000 1.024 326 K CA -0.135 56.078 56.287 -0.125 0.000 1.148 326 K CB 0.823 33.274 32.500 -0.083 0.000 0.860 326 K HN 0.078 nan 8.250 nan 0.000 0.515 327 G N 0.615 109.373 108.800 -0.070 0.000 2.667 327 G HA2 0.219 4.179 3.960 0.000 0.000 0.310 327 G HA3 0.219 4.179 3.960 0.000 0.000 0.310 327 G C -1.412 173.524 174.900 0.060 0.000 1.259 327 G CA -0.467 44.636 45.100 0.005 0.000 1.019 327 G HN 0.084 nan 8.290 nan 0.000 0.496 328 E N -0.209 120.063 120.200 0.121 0.000 2.134 328 E HA 0.346 4.696 4.350 0.000 0.000 0.278 328 E C -0.170 176.657 176.600 0.378 0.000 0.959 328 E CA -0.475 56.059 56.400 0.224 0.000 0.783 328 E CB 0.895 30.724 29.700 0.214 0.000 1.095 328 E HN 0.262 nan 8.360 nan 0.000 0.399 329 I N 4.366 125.131 120.570 0.324 0.000 2.648 329 I HA -0.011 4.159 4.170 0.000 0.000 0.284 329 I C 0.880 177.269 176.117 0.452 0.000 1.153 329 I CA 0.349 61.859 61.300 0.350 0.000 1.426 329 I CB 0.585 38.698 38.000 0.189 0.000 1.381 329 I HN 0.501 nan 8.210 nan 0.000 0.571 330 M N 8.207 128.085 119.600 0.463 0.000 2.268 330 M HA 0.155 4.635 4.480 0.000 0.000 0.349 330 M C -2.152 174.228 176.300 0.133 0.000 1.485 330 M CA -1.383 54.020 55.300 0.170 0.000 1.094 330 M CB 0.172 32.748 32.600 -0.041 0.000 1.843 330 M HN 0.168 nan 8.290 nan 0.000 0.460 331 P HA -0.013 nan 4.420 nan 0.000 0.263 331 P C -0.706 176.491 177.300 -0.171 0.000 1.195 331 P CA 0.011 62.914 63.100 -0.328 0.000 0.762 331 P CB 0.091 31.408 31.700 -0.638 0.000 0.799 332 N N 4.256 122.967 118.700 0.019 0.000 3.250 332 N HA 0.112 4.852 4.740 0.000 0.000 0.307 332 N C -0.159 175.436 175.510 0.142 0.000 1.355 332 N CA -0.341 52.760 53.050 0.084 0.000 1.192 332 N CB -0.746 37.876 38.487 0.225 0.000 1.478 332 N HN 0.375 nan 8.380 nan 0.000 0.543 333 I N -4.612 115.947 120.570 -0.018 0.000 2.689 333 I HA 0.533 4.703 4.170 0.000 0.000 0.299 333 I C -1.861 174.233 176.117 -0.038 0.000 1.059 333 I CA -2.533 58.771 61.300 0.005 0.000 1.055 333 I CB 2.481 40.387 38.000 -0.157 0.000 1.243 333 I HN -0.289 nan 8.210 nan 0.000 0.425 334 P HA -0.179 nan 4.420 nan 0.000 0.216 334 P C 1.150 178.450 177.300 0.000 0.000 1.150 334 P CA 1.516 64.619 63.100 0.005 0.000 0.843 334 P CB 0.153 31.864 31.700 0.018 0.000 0.787 335 Q N -1.245 118.520 119.800 -0.059 0.000 2.297 335 Q HA -0.147 4.193 4.340 0.000 0.000 0.208 335 Q C 2.149 178.217 176.000 0.113 0.000 0.981 335 Q CA 1.237 57.026 55.803 -0.024 0.000 0.876 335 Q CB -0.958 27.667 28.738 -0.189 0.000 0.921 335 Q HN 0.157 nan 8.270 nan 0.000 0.446 336 M N -0.025 119.622 119.600 0.079 0.000 2.267 336 M HA -0.146 4.334 4.480 0.000 0.000 0.263 336 M C 1.486 177.792 176.300 0.011 0.000 1.063 336 M CA 1.624 56.964 55.300 0.067 0.000 1.090 336 M CB -0.225 32.327 32.600 -0.080 0.000 1.392 336 M HN 0.217 nan 8.290 nan 0.000 0.422 337 S N -0.409 115.382 115.700 0.153 0.000 2.474 337 S HA 0.063 4.533 4.470 0.000 0.000 0.235 337 S C 2.051 176.835 174.600 0.307 0.000 0.997 337 S CA 0.746 59.136 58.200 0.316 0.000 0.949 337 S CB -0.912 62.448 63.200 0.268 0.000 0.766 337 S HN 0.572 nan 8.310 nan 0.000 0.517 338 A N 1.518 124.456 122.820 0.196 0.000 1.929 338 A HA 0.129 4.449 4.320 0.000 0.000 0.216 338 A C 1.752 179.430 177.584 0.158 0.000 1.176 338 A CA 0.858 52.999 52.037 0.173 0.000 0.628 338 A CB -0.930 18.144 19.000 0.123 0.000 0.816 338 A HN 0.452 nan 8.150 nan 0.000 0.444 339 F N -0.276 119.600 119.950 -0.123 0.000 2.043 339 F HA -0.296 4.231 4.527 0.000 0.000 0.297 339 F C 2.046 177.692 175.800 -0.256 0.000 1.118 339 F CA 2.262 60.056 58.000 -0.345 0.000 1.202 339 F CB -0.641 37.912 39.000 -0.744 0.000 0.965 339 F HN 0.439 nan 8.300 nan 0.000 0.482 340 W N -1.505 120.006 121.300 0.351 0.000 2.338 340 W HA -0.239 4.421 4.660 0.000 0.000 0.304 340 W C 2.427 178.966 176.519 0.033 0.000 1.212 340 W CA 1.345 58.806 57.345 0.194 0.000 1.264 340 W CB -1.077 28.434 29.460 0.085 0.000 1.142 340 W HN 0.079 nan 8.180 nan 0.000 0.512 341 Y N -0.002 120.450 120.300 0.253 0.000 2.130 341 Y HA -0.177 4.374 4.550 0.000 0.000 0.287 341 Y C 2.573 178.502 175.900 0.048 0.000 1.124 341 Y CA 1.846 60.029 58.100 0.137 0.000 1.118 341 Y CB -1.183 37.344 38.460 0.111 0.000 0.994 341 Y HN -0.089 nan 8.280 nan 0.000 0.497 342 A N -0.396 122.519 122.820 0.158 0.000 1.873 342 A HA -0.226 4.094 4.320 0.000 0.000 0.218 342 A C 2.339 179.891 177.584 -0.052 0.000 1.193 342 A CA 2.431 54.479 52.037 0.018 0.000 0.629 342 A CB -1.355 17.603 19.000 -0.069 0.000 0.826 342 A HN 0.269 nan 8.150 nan 0.000 0.447 343 V N -0.226 119.591 119.914 -0.161 0.000 2.358 343 V HA -0.241 3.880 4.120 0.000 0.000 0.246 343 V C 2.627 178.720 176.094 -0.001 0.000 1.047 343 V CA 2.250 64.454 62.300 -0.160 0.000 1.035 343 V CB -0.848 30.762 31.823 -0.356 0.000 0.658 343 V HN 0.665 nan 8.190 nan 0.000 0.452 344 R N 0.085 120.616 120.500 0.052 0.000 2.091 344 R HA -0.190 4.150 4.340 0.000 0.000 0.238 344 R C 2.335 178.664 176.300 0.048 0.000 1.136 344 R CA 2.292 58.431 56.100 0.065 0.000 0.959 344 R CB -0.485 29.824 30.300 0.015 0.000 0.856 344 R HN 0.595 nan 8.270 nan 0.000 0.437 345 T N 0.422 115.008 114.554 0.055 0.000 2.737 345 T HA -0.076 4.275 4.350 0.000 0.000 0.265 345 T C 1.896 176.613 174.700 0.027 0.000 1.038 345 T CA 1.186 63.316 62.100 0.050 0.000 1.144 345 T CB -0.413 68.495 68.868 0.067 0.000 0.866 345 T HN 0.441 nan 8.240 nan 0.000 0.434 346 A N 1.278 124.106 122.820 0.013 0.000 1.892 346 A HA -0.118 4.202 4.320 0.000 0.000 0.218 346 A C 2.622 180.211 177.584 0.008 0.000 1.188 346 A CA 1.766 53.803 52.037 -0.001 0.000 0.631 346 A CB -1.276 17.708 19.000 -0.027 0.000 0.822 346 A HN 0.341 nan 8.150 nan 0.000 0.447 347 V N -0.315 119.612 119.914 0.022 0.000 2.255 347 V HA -0.283 3.837 4.120 0.000 0.000 0.247 347 V C 2.427 178.530 176.094 0.014 0.000 1.051 347 V CA 2.283 64.601 62.300 0.029 0.000 1.018 347 V CB -0.694 31.166 31.823 0.062 0.000 0.641 347 V HN 0.549 nan 8.190 nan 0.000 0.445 348 I N 0.545 121.126 120.570 0.017 0.000 2.286 348 I HA -0.189 3.981 4.170 0.000 0.000 0.248 348 I C 2.201 178.321 176.117 0.004 0.000 1.115 348 I CA 1.454 62.759 61.300 0.008 0.000 1.392 348 I CB -0.637 37.371 38.000 0.014 0.000 1.065 348 I HN 0.311 nan 8.210 nan 0.000 0.418 349 N N 0.643 119.348 118.700 0.007 0.000 2.142 349 N HA -0.080 4.660 4.740 0.000 0.000 0.186 349 N C 1.920 177.429 175.510 -0.002 0.000 1.023 349 N CA 1.581 54.633 53.050 0.004 0.000 0.852 349 N CB -0.476 38.015 38.487 0.007 0.000 0.998 349 N HN 0.389 nan 8.380 nan 0.000 0.424 350 A N 0.596 123.414 122.820 -0.004 0.000 1.929 350 A HA 0.179 4.499 4.320 0.000 0.000 0.216 350 A C 2.281 179.856 177.584 -0.015 0.000 1.176 350 A CA 1.585 53.617 52.037 -0.009 0.000 0.628 350 A CB -0.607 18.387 19.000 -0.010 0.000 0.816 350 A HN 0.303 nan 8.150 nan 0.000 0.444 351 A N 0.412 123.222 122.820 -0.017 0.000 1.840 351 A HA -0.048 4.272 4.320 0.000 0.000 0.214 351 A C 2.435 180.004 177.584 -0.024 0.000 1.198 351 A CA 2.137 54.158 52.037 -0.026 0.000 0.608 351 A CB -1.062 17.921 19.000 -0.030 0.000 0.839 351 A HN 0.993 nan 8.150 nan 0.000 0.443 352 S N -1.492 114.198 115.700 -0.017 0.000 2.555 352 S HA 0.333 4.804 4.470 0.000 0.000 0.230 352 S C 1.347 175.940 174.600 -0.012 0.000 0.978 352 S CA 1.119 59.310 58.200 -0.015 0.000 0.934 352 S CB -0.419 62.775 63.200 -0.010 0.000 0.766 352 S HN 2.058 nan 8.310 nan 0.000 0.533 353 G N 1.447 110.240 108.800 -0.011 0.000 2.132 353 G HA2 -0.282 3.678 3.960 0.000 0.000 0.228 353 G HA3 -0.282 3.678 3.960 0.000 0.000 0.228 353 G C 0.622 175.519 174.900 -0.005 0.000 1.000 353 G CA 0.248 45.343 45.100 -0.009 0.000 0.693 353 G HN 0.533 nan 8.290 nan 0.000 0.515 354 R N -0.515 119.983 120.500 -0.003 0.000 2.240 354 R HA 0.187 4.527 4.340 0.000 0.000 0.203 354 R C 0.963 177.264 176.300 0.001 0.000 1.011 354 R CA 1.143 57.243 56.100 0.000 0.000 1.007 354 R CB 0.076 30.378 30.300 0.003 0.000 0.911 354 R HN 0.584 nan 8.270 nan 0.000 0.468 355 Q N -0.715 119.085 119.800 -0.000 0.000 2.501 355 Q HA 0.190 4.530 4.340 0.000 0.000 0.288 355 Q C -0.974 175.025 176.000 -0.002 0.000 1.051 355 Q CA -0.725 55.078 55.803 -0.001 0.000 0.788 355 Q CB 2.445 31.182 28.738 -0.000 0.000 1.469 355 Q HN 0.124 nan 8.270 nan 0.000 0.416 356 T N -2.765 111.789 114.554 -0.001 0.000 2.874 356 T HA 0.246 4.597 4.350 0.000 0.000 0.281 356 T C 1.244 175.942 174.700 -0.003 0.000 0.994 356 T CA -0.644 61.455 62.100 -0.001 0.000 1.015 356 T CB 0.717 69.585 68.868 0.001 0.000 1.028 356 T HN 0.303 nan 8.240 nan 0.000 0.523 357 V N 1.173 121.086 119.914 -0.002 0.000 2.392 357 V HA -0.146 3.975 4.120 0.000 0.000 0.249 357 V C 2.532 178.623 176.094 -0.005 0.000 1.059 357 V CA 2.020 64.318 62.300 -0.004 0.000 1.051 357 V CB -0.757 31.066 31.823 -0.001 0.000 0.658 357 V HN 0.894 nan 8.190 nan 0.000 0.455 358 D N 0.145 120.544 120.400 -0.001 0.000 2.117 358 D HA -0.165 4.475 4.640 0.000 0.000 0.198 358 D C 2.219 178.516 176.300 -0.005 0.000 0.982 358 D CA 1.709 55.707 54.000 -0.002 0.000 0.828 358 D CB -0.057 40.744 40.800 0.002 0.000 0.967 358 D HN 0.782 nan 8.370 nan 0.000 0.464 359 E N 0.837 121.035 120.200 -0.003 0.000 2.216 359 E HA 0.036 4.386 4.350 0.000 0.000 0.192 359 E C 2.001 178.597 176.600 -0.007 0.000 0.988 359 E CA 0.677 57.075 56.400 -0.004 0.000 0.834 359 E CB -0.001 29.699 29.700 -0.001 0.000 0.772 359 E HN 0.079 nan 8.360 nan 0.000 0.479 360 A N 2.030 124.845 122.820 -0.008 0.000 1.873 360 A HA -0.044 4.276 4.320 0.000 0.000 0.215 360 A C 2.261 179.832 177.584 -0.022 0.000 1.186 360 A CA 0.978 53.008 52.037 -0.011 0.000 0.616 360 A CB -0.658 18.337 19.000 -0.009 0.000 0.823 360 A HN 0.271 nan 8.150 nan 0.000 0.442 361 L N -1.050 120.159 121.223 -0.024 0.000 2.291 361 L HA -0.074 4.267 4.340 0.000 0.000 0.214 361 L C 2.486 179.334 176.870 -0.037 0.000 1.120 361 L CA 1.299 56.118 54.840 -0.036 0.000 0.799 361 L CB -0.220 41.822 42.059 -0.029 0.000 0.925 361 L HN 0.435 nan 8.230 nan 0.000 0.446 362 K N -0.113 120.273 120.400 -0.023 0.000 2.167 362 K HA -0.128 4.192 4.320 0.000 0.000 0.203 362 K C 1.535 178.125 176.600 -0.017 0.000 1.052 362 K CA 0.943 57.219 56.287 -0.017 0.000 0.956 362 K CB 0.208 32.703 32.500 -0.008 0.000 0.735 362 K HN 0.201 nan 8.250 nan 0.000 0.451 363 D N 0.461 120.851 120.400 -0.017 0.000 2.144 363 D HA -0.104 4.537 4.640 0.000 0.000 0.200 363 D C 1.728 178.012 176.300 -0.027 0.000 0.978 363 D CA 1.102 55.093 54.000 -0.015 0.000 0.833 363 D CB 0.003 40.798 40.800 -0.009 0.000 0.961 363 D HN 0.304 nan 8.370 nan 0.000 0.470 364 A N 1.312 124.101 122.820 -0.052 0.000 1.858 364 A HA -0.273 4.047 4.320 0.000 0.000 0.216 364 A C 2.205 179.740 177.584 -0.082 0.000 1.190 364 A CA 2.288 54.267 52.037 -0.095 0.000 0.617 364 A CB -0.917 17.990 19.000 -0.154 0.000 0.827 364 A HN 0.239 nan 8.150 nan 0.000 0.443 365 Q N -0.292 119.470 119.800 -0.064 0.000 2.133 365 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 365 Q C 1.814 177.813 176.000 -0.002 0.000 0.991 365 Q CA 3.029 58.811 55.803 -0.036 0.000 0.867 365 Q CB -0.948 27.775 28.738 -0.025 0.000 0.911 365 Q HN 0.545 nan 8.270 nan 0.000 0.417 366 T N 0.009 114.562 114.554 -0.001 0.000 2.698 366 T HA -0.062 4.289 4.350 0.000 0.000 0.260 366 T C 1.685 176.398 174.700 0.021 0.000 1.044 366 T CA 1.111 63.220 62.100 0.014 0.000 1.149 366 T CB -0.340 68.533 68.868 0.009 0.000 0.864 366 T HN 0.335 nan 8.240 nan 0.000 0.419 367 R N 0.260 120.767 120.500 0.012 0.000 2.117 367 R HA -0.040 4.300 4.340 0.000 0.000 0.243 367 R C 0.648 176.973 176.300 0.042 0.000 1.143 367 R CA 0.697 56.808 56.100 0.020 0.000 0.968 367 R CB -0.535 29.772 30.300 0.011 0.000 0.863 367 R HN 0.285 nan 8.270 nan 0.000 0.444 368 I N 1.341 121.939 120.570 0.048 0.000 2.556 368 I HA -0.057 4.114 4.170 0.000 0.000 0.284 368 I C -0.443 175.758 176.117 0.140 0.000 1.114 368 I CA 1.358 62.726 61.300 0.113 0.000 1.418 368 I CB 0.810 38.870 38.000 0.100 0.000 1.394 368 I HN 0.227 nan 8.210 nan 0.000 0.552 369 T N 5.138 119.789 114.554 0.161 0.000 1.058 369 T HA 0.042 4.393 4.350 0.000 0.000 0.720 369 T C -0.192 174.554 174.700 0.077 0.000 0.979 369 T CA 0.646 62.824 62.100 0.130 0.000 3.809 369 T CB -1.038 67.941 68.868 0.185 0.000 2.164 369 T HN 1.545 nan 8.240 nan 0.000 0.397 370 A N 3.779 126.631 122.820 0.053 0.000 2.381 370 A HA 0.710 5.030 4.320 0.000 0.000 0.218 370 A C 1.490 179.089 177.584 0.026 0.000 2.810 370 A CA 1.164 53.224 52.037 0.037 0.000 1.564 370 A CB -0.940 18.080 19.000 0.034 0.000 0.368 370 A HN 2.663 nan 8.150 nan 0.000 0.558 371 A N 0.249 123.083 122.820 0.022 0.000 3.052 371 A HA -0.373 3.947 4.320 0.000 0.000 0.271 371 A C 1.803 179.395 177.584 0.014 0.000 1.246 371 A CA 2.511 54.557 52.037 0.015 0.000 0.966 371 A CB -1.914 17.094 19.000 0.013 0.000 1.024 371 A HN 1.431 nan 8.150 nan 0.000 0.736 372 R N 0.125 120.635 120.500 0.017 0.000 2.096 372 R HA -0.157 4.184 4.340 0.000 0.000 0.235 372 R C 1.410 177.715 176.300 0.007 0.000 1.127 372 R CA 2.094 58.202 56.100 0.012 0.000 0.968 372 R CB -0.569 29.740 30.300 0.015 0.000 0.861 372 R HN 0.644 nan 8.270 nan 0.000 0.440 373 D N -1.931 118.475 120.400 0.010 0.000 4.092 373 D HA -0.359 4.282 4.640 0.000 0.000 0.241 373 D C 1.075 177.372 176.300 -0.005 0.000 0.686 373 D CA 4.342 58.344 54.000 0.004 0.000 0.904 373 D CB -1.212 39.592 40.800 0.006 0.000 0.399 373 D HN 0.512 nan 8.370 nan 0.000 0.335 374 G N -1.129 107.667 108.800 -0.007 0.000 5.359 374 G HA2 -0.411 3.550 3.960 0.000 0.000 0.333 374 G HA3 -0.411 3.550 3.960 0.000 0.000 0.333 374 G C 1.191 176.079 174.900 -0.020 0.000 1.365 374 G CA 1.627 46.721 45.100 -0.011 0.000 1.008 374 G HN 1.134 nan 8.290 nan 0.000 0.816 375 L N 1.536 122.742 121.223 -0.027 0.000 2.093 375 L HA 0.230 4.571 4.340 0.000 0.000 0.208 375 L C 2.736 179.571 176.870 -0.058 0.000 1.085 375 L CA 2.912 57.725 54.840 -0.045 0.000 0.755 375 L CB -0.683 41.343 42.059 -0.056 0.000 0.904 375 L HN 0.519 nan 8.230 nan 0.000 0.435 376 R N -0.650 119.821 120.500 -0.049 0.000 2.081 376 R HA -0.142 4.198 4.340 0.000 0.000 0.235 376 R C 2.206 178.492 176.300 -0.024 0.000 1.131 376 R CA 1.341 57.415 56.100 -0.043 0.000 0.960 376 R CB -0.476 29.816 30.300 -0.014 0.000 0.856 376 R HN 0.542 nan 8.270 nan 0.000 0.436 377 A N 0.615 123.426 122.820 -0.016 0.000 1.948 377 A HA -0.098 4.223 4.320 0.000 0.000 0.220 377 A C 1.401 178.975 177.584 -0.016 0.000 1.177 377 A CA 1.182 53.212 52.037 -0.010 0.000 0.636 377 A CB -0.464 18.531 19.000 -0.009 0.000 0.815 377 A HN 0.142 nan 8.150 nan 0.000 0.449 381 A N 1.670 124.485 122.820 -0.007 0.000 1.933 381 A HA -0.128 4.192 4.320 0.000 0.000 0.218 381 A C 2.004 179.569 177.584 -0.032 0.000 1.175 381 A CA 1.614 53.640 52.037 -0.018 0.000 0.628 381 A CB -0.432 18.555 19.000 -0.022 0.000 0.814 381 A HN 0.068 nan 8.150 nan 0.000 0.444 382 R N -0.464 120.018 120.500 -0.030 0.000 2.105 382 R HA -0.135 4.206 4.340 0.000 0.000 0.239 382 R C 1.692 177.961 176.300 -0.052 0.000 1.135 382 R CA 1.621 57.689 56.100 -0.053 0.000 0.967 382 R CB -0.189 30.099 30.300 -0.020 0.000 0.861 382 R HN 0.559 nan 8.270 nan 0.000 0.442 383 N N -0.276 118.440 118.700 0.026 0.000 2.251 383 N HA -0.090 4.650 4.740 0.000 0.000 0.181 383 N C 1.821 177.369 175.510 0.063 0.000 1.019 383 N CA 0.744 53.851 53.050 0.096 0.000 0.862 383 N CB -0.211 38.334 38.487 0.097 0.000 0.992 383 N HN -0.013 nan 8.380 nan 0.000 0.429 384 V N 1.865 121.792 119.914 0.023 0.000 2.370 384 V HA -0.263 3.857 4.120 0.000 0.000 0.252 384 V C 2.593 178.683 176.094 -0.006 0.000 1.068 384 V CA 2.377 64.683 62.300 0.010 0.000 1.061 384 V CB -1.098 30.724 31.823 -0.002 0.000 0.656 384 V HN 0.559 nan 8.190 nan 0.000 0.455 385 T N -3.533 110.989 114.554 -0.053 0.000 2.995 385 T HA -0.194 4.156 4.350 0.000 0.000 0.269 385 T C 1.748 176.393 174.700 -0.091 0.000 1.091 385 T CA 1.190 63.237 62.100 -0.089 0.000 1.128 385 T CB -0.431 68.351 68.868 -0.143 0.000 0.891 385 T HN 0.555 nan 8.240 nan 0.000 0.492 386 H N 0.537 119.606 119.070 -0.001 0.000 2.357 386 H HA 0.134 4.690 4.556 0.000 0.000 0.301 386 H C 2.210 177.534 175.328 -0.007 0.000 1.082 386 H CA 1.449 57.495 56.048 -0.003 0.000 1.342 386 H CB -0.444 29.317 29.762 -0.001 0.000 1.389 386 H HN 0.335 nan 8.280 nan 0.000 0.511 387 L N 0.619 121.908 121.223 0.110 0.000 2.046 387 L HA -0.116 4.224 4.340 0.000 0.000 0.208 387 L C 2.413 179.300 176.870 0.028 0.000 1.077 387 L CA 1.079 55.949 54.840 0.050 0.000 0.747 387 L CB -0.664 41.412 42.059 0.029 0.000 0.896 387 L HN 0.109 nan 8.230 nan 0.000 0.432 388 L N -0.656 120.578 121.223 0.019 0.000 2.046 388 L HA -0.255 4.085 4.340 0.000 0.000 0.208 388 L C 2.550 179.428 176.870 0.014 0.000 1.077 388 L CA 1.869 56.713 54.840 0.007 0.000 0.747 388 L CB -0.457 41.598 42.059 -0.006 0.000 0.896 388 L HN 0.432 nan 8.230 nan 0.000 0.432 389 Q N -1.450 118.366 119.800 0.026 0.000 2.224 389 Q HA -0.192 4.149 4.340 0.000 0.000 0.203 389 Q C 2.094 178.116 176.000 0.036 0.000 0.970 389 Q CA 1.206 57.030 55.803 0.035 0.000 0.865 389 Q CB 0.108 28.882 28.738 0.060 0.000 0.922 389 Q HN 0.584 nan 8.270 nan 0.000 0.445 390 Q N 0.007 119.828 119.800 0.035 0.000 2.123 390 Q HA -0.140 4.200 4.340 0.000 0.000 0.199 390 Q C 1.556 177.558 176.000 0.002 0.000 0.966 390 Q CA 1.111 56.923 55.803 0.015 0.000 0.845 390 Q CB 0.016 28.757 28.738 0.005 0.000 0.907 390 Q HN 0.513 nan 8.270 nan 0.000 0.439 391 E N 0.673 120.874 120.200 0.002 0.000 2.072 391 E HA -0.052 4.298 4.350 0.000 0.000 0.190 391 E C 2.196 178.796 176.600 -0.000 0.000 0.982 391 E CA 0.447 56.843 56.400 -0.007 0.000 0.803 391 E CB -0.007 29.688 29.700 -0.008 0.000 0.755 391 E HN 0.232 nan 8.360 nan 0.000 0.453 392 L N 0.820 122.050 121.223 0.011 0.000 2.131 392 L HA -0.160 4.180 4.340 0.000 0.000 0.210 392 L C 2.495 179.381 176.870 0.026 0.000 1.092 392 L CA 1.032 55.886 54.840 0.023 0.000 0.759 392 L CB -0.669 41.405 42.059 0.025 0.000 0.903 392 L HN 0.179 nan 8.230 nan 0.000 0.435 393 T N -0.801 113.764 114.554 0.019 0.000 2.622 393 T HA -0.252 4.098 4.350 0.000 0.000 0.266 393 T C 1.734 176.439 174.700 0.008 0.000 1.047 393 T CA 1.694 63.804 62.100 0.017 0.000 1.159 393 T CB -0.224 68.651 68.868 0.011 0.000 0.863 393 T HN 0.244 nan 8.240 nan 0.000 0.422 394 E N 1.686 121.881 120.200 -0.007 0.000 2.086 394 E HA -0.186 4.164 4.350 0.000 0.000 0.200 394 E C 2.170 178.749 176.600 -0.034 0.000 1.012 394 E CA 1.791 58.176 56.400 -0.025 0.000 0.812 394 E CB -0.696 28.981 29.700 -0.037 0.000 0.743 394 E HN 0.467 nan 8.360 nan 0.000 0.453 395 A N 0.249 123.052 122.820 -0.028 0.000 1.930 395 A HA -0.219 4.101 4.320 0.000 0.000 0.217 395 A C 2.263 179.858 177.584 0.020 0.000 1.175 395 A CA 1.729 53.735 52.037 -0.051 0.000 0.627 395 A CB -0.701 18.288 19.000 -0.018 0.000 0.815 395 A HN 0.458 nan 8.150 nan 0.000 0.443 396 Q N 0.427 120.278 119.800 0.085 0.000 2.030 396 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 396 Q C 1.935 178.001 176.000 0.111 0.000 0.986 396 Q CA 2.149 58.038 55.803 0.143 0.000 0.843 396 Q CB -0.199 28.593 28.738 0.090 0.000 0.904 396 Q HN 0.800 nan 8.270 nan 0.000 0.420 397 K N -1.212 119.216 120.400 0.048 0.000 2.432 397 K HA 0.035 4.355 4.320 0.000 0.000 0.196 397 K C 1.780 178.385 176.600 0.007 0.000 1.038 397 K CA 0.925 57.231 56.287 0.032 0.000 0.986 397 K CB -0.088 32.421 32.500 0.015 0.000 0.782 397 K HN 0.216 nan 8.250 nan 0.000 0.485 398 G N 1.554 110.333 108.800 -0.036 0.000 2.433 398 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 398 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 398 G C 1.035 175.876 174.900 -0.097 0.000 1.186 398 G CA 0.473 45.504 45.100 -0.115 0.000 0.779 398 G HN 0.192 nan 8.290 nan 0.000 0.543 399 F N 0.981 120.928 119.950 -0.005 0.000 2.102 399 F HA -0.031 4.496 4.527 0.000 0.000 0.298 399 F C 3.115 178.914 175.800 -0.002 0.000 1.105 399 F CA 1.563 59.561 58.000 -0.004 0.000 1.239 399 F CB -0.674 38.323 39.000 -0.004 0.000 0.991 399 F HN 0.153 nan 8.300 nan 0.000 0.474 400 Q N -0.520 119.399 119.800 0.198 0.000 2.234 400 Q HA -0.228 4.113 4.340 0.000 0.000 0.206 400 Q C 1.835 177.878 176.000 0.073 0.000 0.980 400 Q CA 1.504 57.373 55.803 0.109 0.000 0.869 400 Q CB -0.220 28.564 28.738 0.076 0.000 0.912 400 Q HN 0.336 nan 8.270 nan 0.000 0.436 401 D N -0.541 119.892 120.400 0.056 0.000 2.103 401 D HA -0.096 4.545 4.640 0.000 0.000 0.199 401 D C 1.831 178.155 176.300 0.039 0.000 0.978 401 D CA 0.759 54.778 54.000 0.032 0.000 0.829 401 D CB 0.172 40.977 40.800 0.009 0.000 0.981 401 D HN 0.012 nan 8.370 nan 0.000 0.464 402 V N 1.016 120.960 119.914 0.049 0.000 2.343 402 V HA -0.193 3.927 4.120 0.000 0.000 0.247 402 V C 2.486 178.623 176.094 0.072 0.000 1.051 402 V CA 1.812 64.144 62.300 0.054 0.000 1.036 402 V CB -0.470 31.388 31.823 0.057 0.000 0.654 402 V HN 0.261 nan 8.190 nan 0.000 0.451 403 E N 0.256 120.515 120.200 0.098 0.000 2.065 403 E HA -0.312 4.039 4.350 0.000 0.000 0.201 403 E C 2.263 178.894 176.600 0.052 0.000 1.016 403 E CA 1.768 58.213 56.400 0.075 0.000 0.818 403 E CB -0.315 29.430 29.700 0.075 0.000 0.749 403 E HN 0.559 nan 8.360 nan 0.000 0.453 404 A N 1.254 124.103 122.820 0.048 0.000 1.873 404 A HA -0.335 3.986 4.320 0.000 0.000 0.218 404 A C 2.166 179.773 177.584 0.039 0.000 1.193 404 A CA 2.506 54.566 52.037 0.040 0.000 0.629 404 A CB -0.962 18.058 19.000 0.034 0.000 0.826 404 A HN 0.591 nan 8.150 nan 0.000 0.447 405 Q N -1.101 118.721 119.800 0.036 0.000 2.172 405 Q HA 0.142 4.482 4.340 0.000 0.000 0.200 405 Q C 2.111 178.133 176.000 0.036 0.000 0.964 405 Q CA 1.186 57.008 55.803 0.032 0.000 0.855 405 Q CB -0.492 28.259 28.738 0.023 0.000 0.918 405 Q HN 0.524 nan 8.270 nan 0.000 0.444 406 A N 1.912 124.756 122.820 0.040 0.000 1.933 406 A HA -0.025 4.295 4.320 0.000 0.000 0.218 406 A C 2.441 180.050 177.584 0.041 0.000 1.175 406 A CA 1.611 53.672 52.037 0.039 0.000 0.628 406 A CB -0.836 18.190 19.000 0.043 0.000 0.814 406 A HN 0.519 nan 8.150 nan 0.000 0.444 407 A N -0.837 122.009 122.820 0.043 0.000 1.972 407 A HA -0.076 4.244 4.320 0.000 0.000 0.219 407 A C 2.251 179.883 177.584 0.081 0.000 1.169 407 A CA 2.243 54.309 52.037 0.048 0.000 0.635 407 A CB -1.054 17.974 19.000 0.046 0.000 0.810 407 A HN 0.463 nan 8.150 nan 0.000 0.446 408 T N -0.044 114.559 114.554 0.082 0.000 2.896 408 T HA 0.138 4.488 4.350 0.000 0.000 0.263 408 T C 2.177 176.934 174.700 0.096 0.000 1.050 408 T CA 1.143 63.303 62.100 0.100 0.000 1.140 408 T CB -0.309 68.588 68.868 0.048 0.000 0.877 408 T HN 0.550 nan 8.240 nan 0.000 0.457 409 A N 1.870 124.728 122.820 0.063 0.000 1.969 409 A HA -0.060 4.260 4.320 0.000 0.000 0.218 409 A C 2.188 179.807 177.584 0.060 0.000 1.169 409 A CA 1.426 53.494 52.037 0.052 0.000 0.635 409 A CB -0.719 18.301 19.000 0.035 0.000 0.810 409 A HN 0.407 nan 8.150 nan 0.000 0.445 410 N N -0.874 117.860 118.700 0.057 0.000 2.188 410 N HA -0.148 4.592 4.740 0.000 0.000 0.184 410 N C 1.485 177.026 175.510 0.052 0.000 1.018 410 N CA 1.520 54.593 53.050 0.038 0.000 0.858 410 N CB -0.455 38.040 38.487 0.013 0.000 0.989 410 N HN 0.722 nan 8.380 nan 0.000 0.426 411 H N -1.029 118.044 119.070 0.005 0.000 2.289 411 H HA -0.131 4.425 4.556 0.000 0.000 0.294 411 H C 1.514 176.844 175.328 0.003 0.000 1.095 411 H CA 2.413 58.464 56.048 0.004 0.000 1.256 411 H CB -0.093 29.672 29.762 0.004 0.000 1.359 411 H HN 0.180 nan 8.280 nan 0.000 0.487 412 T N 0.322 114.983 114.554 0.179 0.000 2.821 412 T HA -0.049 4.301 4.350 0.000 0.000 0.267 412 T C 1.008 175.746 174.700 0.063 0.000 1.046 412 T CA 0.716 62.876 62.100 0.099 0.000 1.139 412 T CB -0.136 68.767 68.868 0.058 0.000 0.871 412 T HN 0.002 nan 8.240 nan 0.000 0.454 419 S N 0.406 116.111 115.700 0.008 0.000 2.374 419 S HA -0.178 4.292 4.470 0.000 0.000 0.227 419 S C 1.833 176.436 174.600 0.006 0.000 1.037 419 S CA 1.870 60.075 58.200 0.008 0.000 1.024 419 S CB -0.353 62.854 63.200 0.010 0.000 0.861 419 S HN 0.660 nan 8.310 nan 0.000 0.456 420 L N 2.285 123.511 121.223 0.005 0.000 2.056 420 L HA -0.049 4.291 4.340 0.000 0.000 0.207 420 L C 1.412 178.284 176.870 0.003 0.000 1.078 420 L CA 1.864 56.707 54.840 0.004 0.000 0.749 420 L CB -0.969 41.093 42.059 0.004 0.000 0.901 420 L HN 0.070 nan 8.230 nan 0.000 0.433 421 D N -0.138 120.263 120.400 0.002 0.000 2.178 421 D HA -0.109 4.532 4.640 0.000 0.000 0.201 421 D C 2.169 178.470 176.300 0.001 0.000 0.980 421 D CA 1.366 55.367 54.000 0.001 0.000 0.842 421 D CB -0.095 40.705 40.800 -0.000 0.000 0.948 421 D HN 0.486 nan 8.370 nan 0.000 0.472 422 A N 0.706 123.527 122.820 0.002 0.000 1.897 422 A HA -0.150 4.170 4.320 0.000 0.000 0.215 422 A C 2.132 179.718 177.584 0.002 0.000 1.181 422 A CA 1.444 53.483 52.037 0.002 0.000 0.620 422 A CB -0.431 18.571 19.000 0.003 0.000 0.821 422 A HN 0.066 nan 8.150 nan 0.000 0.443 423 E N 0.577 120.779 120.200 0.003 0.000 2.049 423 E HA -0.209 4.141 4.350 0.000 0.000 0.198 423 E C 1.941 178.542 176.600 0.002 0.000 1.007 423 E CA 2.023 58.425 56.400 0.003 0.000 0.809 423 E CB -0.256 29.446 29.700 0.003 0.000 0.749 423 E HN 0.600 nan 8.360 nan 0.000 0.450 424 K N -0.380 120.021 120.400 0.002 0.000 2.063 424 K HA -0.140 4.181 4.320 0.000 0.000 0.208 424 K C 2.152 178.753 176.600 0.001 0.000 1.048 424 K CA 1.277 57.565 56.287 0.001 0.000 0.928 424 K CB -0.264 32.237 32.500 0.001 0.000 0.713 424 K HN 0.202 nan 8.250 nan 0.000 0.442 425 A N 1.129 123.950 122.820 0.001 0.000 1.873 425 A HA -0.196 4.125 4.320 0.000 0.000 0.215 425 A C 2.185 179.770 177.584 0.001 0.000 1.186 425 A CA 1.209 53.246 52.037 0.001 0.000 0.616 425 A CB -0.410 18.590 19.000 0.001 0.000 0.823 425 A HN 0.156 nan 8.150 nan 0.000 0.442 426 Q N -0.210 119.591 119.800 0.002 0.000 2.030 426 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 426 Q C 2.134 178.135 176.000 0.002 0.000 0.986 426 Q CA 2.121 57.925 55.803 0.002 0.000 0.843 426 Q CB -1.168 27.571 28.738 0.002 0.000 0.904 426 Q HN 0.580 nan 8.270 nan 0.000 0.420 427 G N -0.005 108.796 108.800 0.002 0.000 2.448 427 G HA2 -0.241 3.720 3.960 0.000 0.000 0.218 427 G HA3 -0.241 3.720 3.960 0.000 0.000 0.218 427 G C 1.307 176.208 174.900 0.001 0.000 1.135 427 G CA 0.921 46.022 45.100 0.001 0.000 0.784 427 G HN 0.502 nan 8.290 nan 0.000 0.543 428 Q N 0.750 120.551 119.800 0.001 0.000 2.331 428 Q HA 0.143 4.483 4.340 0.000 0.000 0.203 428 Q C 2.093 178.093 176.000 0.001 0.000 0.944 428 Q CA 1.486 57.290 55.803 0.001 0.000 0.892 428 Q CB -0.165 28.573 28.738 0.001 0.000 0.983 428 Q HN 0.461 nan 8.270 nan 0.000 0.482 429 K N 0.237 120.638 120.400 0.002 0.000 2.116 429 K HA -0.127 4.193 4.320 0.000 0.000 0.203 429 K C 1.955 178.556 176.600 0.002 0.000 1.052 429 K CA 1.200 57.488 56.287 0.002 0.000 0.952 429 K CB 0.010 32.511 32.500 0.002 0.000 0.729 429 K HN 0.052 nan 8.250 nan 0.000 0.446 430 K N 0.962 121.363 120.400 0.002 0.000 2.057 430 K HA -0.058 4.263 4.320 0.000 0.000 0.207 430 K C 1.822 178.423 176.600 0.001 0.000 1.049 430 K CA 1.424 57.712 56.287 0.002 0.000 0.931 430 K CB -0.390 32.111 32.500 0.001 0.000 0.714 430 K HN 0.069 nan 8.250 nan 0.000 0.440 431 V N 2.321 122.236 119.914 0.001 0.000 2.287 431 V HA -0.267 3.853 4.120 0.000 0.000 0.248 431 V C 2.158 178.252 176.094 0.001 0.000 1.053 431 V CA 2.354 64.654 62.300 0.001 0.000 1.027 431 V CB -0.691 31.132 31.823 0.000 0.000 0.646 431 V HN 0.587 nan 8.190 nan 0.000 0.447 432 E N 0.117 120.318 120.200 0.002 0.000 2.274 432 E HA -0.263 4.087 4.350 0.000 0.000 0.194 432 E C 2.018 178.621 176.600 0.004 0.000 0.996 432 E CA 1.288 57.690 56.400 0.003 0.000 0.840 432 E CB -0.286 29.416 29.700 0.004 0.000 0.772 432 E HN 0.749 nan 8.360 nan 0.000 0.491 433 E N 1.371 121.573 120.200 0.004 0.000 2.051 433 E HA -0.158 4.193 4.350 0.000 0.000 0.192 433 E C 2.174 178.777 176.600 0.004 0.000 0.991 433 E CA 0.942 57.345 56.400 0.005 0.000 0.799 433 E CB 0.019 29.722 29.700 0.004 0.000 0.748 433 E HN 0.311 nan 8.360 nan 0.000 0.449 434 L N 0.505 121.730 121.223 0.003 0.000 2.005 434 L HA -0.149 4.191 4.340 0.000 0.000 0.207 434 L C 2.484 179.354 176.870 0.000 0.000 1.072 434 L CA 1.314 56.155 54.840 0.001 0.000 0.744 434 L CB -0.479 41.580 42.059 -0.000 0.000 0.895 434 L HN 0.153 nan 8.230 nan 0.000 0.433 435 E N 0.156 120.356 120.200 -0.000 0.000 2.219 435 E HA -0.215 4.136 4.350 0.000 0.000 0.198 435 E C 2.105 178.706 176.600 0.001 0.000 0.998 435 E CA 0.995 57.394 56.400 -0.002 0.000 0.818 435 E CB -0.238 29.461 29.700 -0.002 0.000 0.741 435 E HN 0.590 nan 8.360 nan 0.000 0.477 436 G N 0.897 109.701 108.800 0.007 0.000 2.414 436 G HA2 -0.274 3.686 3.960 0.000 0.000 0.215 436 G HA3 -0.274 3.686 3.960 0.000 0.000 0.215 436 G C 1.261 176.171 174.900 0.016 0.000 1.188 436 G CA 0.605 45.713 45.100 0.014 0.000 0.783 436 G HN 0.203 nan 8.290 nan 0.000 0.537 437 E N 0.029 120.235 120.200 0.011 0.000 2.097 437 E HA -0.137 4.214 4.350 0.000 0.000 0.196 437 E C 2.488 179.091 176.600 0.005 0.000 1.000 437 E CA 0.858 57.264 56.400 0.010 0.000 0.804 437 E CB -0.185 29.519 29.700 0.006 0.000 0.740 437 E HN 0.485 nan 8.360 nan 0.000 0.454 438 I N 0.942 121.509 120.570 -0.004 0.000 2.127 438 I HA -0.287 3.883 4.170 0.000 0.000 0.241 438 I C 2.669 178.765 176.117 -0.034 0.000 1.075 438 I CA 1.734 63.024 61.300 -0.017 0.000 1.334 438 I CB -0.687 37.302 38.000 -0.019 0.000 1.040 438 I HN 0.274 nan 8.210 nan 0.000 0.405 439 T N -2.729 111.805 114.554 -0.032 0.000 2.915 439 T HA -0.116 4.234 4.350 0.000 0.000 0.269 439 T C 1.765 176.455 174.700 -0.017 0.000 1.071 439 T CA 1.512 63.569 62.100 -0.072 0.000 1.132 439 T CB -0.645 68.203 68.868 -0.033 0.000 0.878 439 T HN 0.228 nan 8.240 nan 0.000 0.479 440 T N 2.318 116.900 114.554 0.047 0.000 2.643 440 T HA 0.094 4.444 4.350 0.000 0.000 0.264 440 T C 1.878 176.617 174.700 0.064 0.000 1.045 440 T CA 1.238 63.392 62.100 0.090 0.000 1.155 440 T CB -0.540 68.362 68.868 0.056 0.000 0.863 440 T HN 0.291 nan 8.240 nan 0.000 0.420 441 L N 1.266 122.501 121.223 0.021 0.000 1.989 441 L HA -0.168 4.172 4.340 0.000 0.000 0.211 441 L C 2.697 179.564 176.870 -0.006 0.000 1.071 441 L CA 1.154 56.000 54.840 0.010 0.000 0.749 441 L CB -0.711 41.347 42.059 -0.001 0.000 0.890 441 L HN 0.245 nan 8.230 nan 0.000 0.431 442 N N -0.331 118.335 118.700 -0.056 0.000 2.096 442 N HA -0.250 4.490 4.740 0.000 0.000 0.195 442 N C 1.792 177.242 175.510 -0.100 0.000 1.017 442 N CA 1.887 54.870 53.050 -0.111 0.000 0.870 442 N CB -0.358 38.009 38.487 -0.200 0.000 1.024 442 N HN 0.544 nan 8.380 nan 0.000 0.434 443 H N 0.275 119.345 119.070 -0.000 0.000 2.363 443 H HA 0.069 4.626 4.556 0.000 0.000 0.301 443 H C 2.033 177.361 175.328 -0.000 0.000 1.074 443 H CA 1.105 57.153 56.048 -0.000 0.000 1.354 443 H CB 0.233 29.995 29.762 -0.000 0.000 1.397 443 H HN 0.150 nan 8.280 nan 0.000 0.516 444 K N 0.506 120.981 120.400 0.124 0.000 2.097 444 K HA -0.125 4.196 4.320 0.000 0.000 0.206 444 K C 2.166 178.791 176.600 0.043 0.000 1.049 444 K CA 1.129 57.456 56.287 0.067 0.000 0.933 444 K CB -0.053 32.475 32.500 0.047 0.000 0.717 444 K HN 0.239 nan 8.250 nan 0.000 0.442 445 L N 0.815 122.056 121.223 0.030 0.000 2.056 445 L HA -0.203 4.138 4.340 0.000 0.000 0.207 445 L C 2.375 179.257 176.870 0.019 0.000 1.078 445 L CA 1.393 56.242 54.840 0.015 0.000 0.749 445 L CB -0.175 41.885 42.059 0.001 0.000 0.901 445 L HN 0.204 nan 8.230 nan 0.000 0.433 446 Q N -0.040 119.776 119.800 0.026 0.000 2.135 446 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 446 Q C 1.739 177.761 176.000 0.037 0.000 0.981 446 Q CA 2.047 57.868 55.803 0.031 0.000 0.856 446 Q CB -0.083 28.684 28.738 0.049 0.000 0.902 446 Q HN 0.664 nan 8.270 nan 0.000 0.425 447 D N -0.030 120.397 120.400 0.045 0.000 2.081 447 D HA -0.141 4.499 4.640 0.000 0.000 0.194 447 D C 1.775 178.088 176.300 0.021 0.000 0.986 447 D CA 1.392 55.412 54.000 0.033 0.000 0.837 447 D CB -0.305 40.515 40.800 0.032 0.000 0.985 447 D HN 0.234 nan 8.370 nan 0.000 0.448 448 A N 0.769 123.601 122.820 0.019 0.000 1.958 448 A HA -0.230 4.090 4.320 0.000 0.000 0.221 448 A C 2.340 179.931 177.584 0.011 0.000 1.178 448 A CA 2.533 54.578 52.037 0.013 0.000 0.642 448 A CB -0.746 18.262 19.000 0.012 0.000 0.816 448 A HN 0.259 nan 8.150 nan 0.000 0.453 449 S N -0.551 115.156 115.700 0.012 0.000 2.355 449 S HA 0.041 4.512 4.470 0.000 0.000 0.222 449 S C 2.113 176.718 174.600 0.009 0.000 1.031 449 S CA 1.370 59.575 58.200 0.008 0.000 0.993 449 S CB -0.495 62.709 63.200 0.007 0.000 0.859 449 S HN 0.913 nan 8.310 nan 0.000 0.453 450 A N 0.275 123.103 122.820 0.012 0.000 2.178 450 A HA 0.058 4.378 4.320 0.000 0.000 0.218 450 A C 1.844 179.433 177.584 0.009 0.000 1.157 450 A CA 1.104 53.148 52.037 0.011 0.000 0.689 450 A CB -0.331 18.678 19.000 0.015 0.000 0.787 450 A HN 0.636 nan 8.150 nan 0.000 0.465 451 E N -0.344 119.861 120.200 0.009 0.000 2.538 451 E HA 0.101 4.451 4.350 0.000 0.000 0.207 451 E C 1.412 178.016 176.600 0.006 0.000 1.002 451 E CA 0.678 57.082 56.400 0.007 0.000 0.952 451 E CB 0.541 30.245 29.700 0.007 0.000 1.031 451 E HN 0.529 nan 8.360 nan 0.000 0.476 452 V N -2.667 117.250 119.914 0.005 0.000 2.575 452 V HA 0.045 4.166 4.120 0.000 0.000 0.242 452 V C 1.808 177.904 176.094 0.004 0.000 1.045 452 V CA 0.707 63.010 62.300 0.004 0.000 1.065 452 V CB -0.223 31.602 31.823 0.004 0.000 0.717 452 V HN 0.007 nan 8.190 nan 0.000 0.467 453 E N 0.714 120.917 120.200 0.004 0.000 2.038 453 E HA -0.177 4.173 4.350 0.000 0.000 0.195 453 E C 2.363 178.965 176.600 0.004 0.000 1.000 453 E CA 1.925 58.327 56.400 0.004 0.000 0.803 453 E CB -0.120 29.582 29.700 0.004 0.000 0.750 453 E HN 0.569 nan 8.360 nan 0.000 0.448 454 R N 0.498 121.001 120.500 0.004 0.000 2.104 454 R HA 0.075 4.415 4.340 0.000 0.000 0.208 454 R C 0.775 177.077 176.300 0.003 0.000 1.168 454 R CA 0.221 56.324 56.100 0.004 0.000 0.950 454 R CB -0.537 29.765 30.300 0.004 0.000 0.778 454 R HN 0.091 nan 8.270 nan 0.000 0.482 455 L N 2.961 124.186 121.223 0.003 0.000 2.838 455 L HA -0.124 4.216 4.340 0.000 0.000 0.287 455 L C 0.535 177.407 176.870 0.003 0.000 1.124 455 L CA 0.746 55.588 54.840 0.003 0.000 1.091 455 L CB -0.676 41.385 42.059 0.003 0.000 1.448 455 L HN 0.584 nan 8.230 nan 0.000 0.455 456 R N 1.096 121.597 120.500 0.002 0.000 1.535 456 R HA -0.083 4.257 4.340 0.000 0.000 0.019 456 R C -0.044 176.257 176.300 0.002 0.000 0.955 456 R CA -0.372 55.729 56.100 0.002 0.000 1.927 456 R CB -0.466 29.835 30.300 0.002 0.000 0.247 456 R HN 0.538 nan 8.270 nan 0.000 0.725 457 R N 0.000 120.501 120.500 0.002 0.000 2.786 457 R HA 0.000 4.340 4.340 0.000 0.000 0.208 457 R CA 0.000 56.101 56.100 0.002 0.000 0.921 457 R CB 0.000 30.301 30.300 0.001 0.000 0.687 457 R HN 0.000 nan 8.270 nan 0.000 0.535