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 3ita_1_B DATA FIRST_RESID 6 DATA SEQUENCE VEAPSVDARA WILMDYASGK VLAEGNADEK LDPASLTKIM TSYVVGQALK DATA SEQUENCE ADKIKLTDMV TVGKDAWATG NPALRGSSVM FLKPGDQVSV ADLNKGVIIQ DATA SEQUENCE SGNDACIALA DYVAGSQESF IGLMNGYAKK LGLTNTTFQT VHGLDAPGQF DATA SEQUENCE STARDMALLG KALIHDVPEE YAIHKEKEFT FNKIRQPNRN RLLWSSNLNV DATA SEQUENCE DGMKTGTTAG AGYNLVASAT QGDMRLISVV LGAKTDRIRF NESEKLLTWG DATA SEQUENCE FRFFETVTPI KPDATFVTQR VWFGDKSEVN LGAGEAGSVT IPRGQLKNLK DATA SEQUENCE ASYTLTEPQL TAPLKKGQVV GTIDFQLNGK SIEQRPLIVM ENVEEGG 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.131 176.094 0.061 0.000 1.182 6 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 6 V CB 0.000 31.713 31.823 -0.183 0.000 1.184 7 E N 2.407 122.616 120.200 0.014 0.000 2.257 7 E HA 0.486 4.834 4.350 -0.003 0.000 0.278 7 E C 0.303 176.925 176.600 0.037 0.000 1.049 7 E CA 0.028 56.446 56.400 0.031 0.000 0.876 7 E CB 1.600 31.299 29.700 -0.002 0.000 1.035 7 E HN 0.918 nan 8.360 nan 0.000 0.419 8 A N 6.692 129.503 122.820 -0.015 0.000 2.520 8 A HA 0.192 4.510 4.320 -0.003 0.000 0.245 8 A C -1.935 175.432 177.584 -0.361 0.000 1.072 8 A CA -1.003 50.919 52.037 -0.192 0.000 0.761 8 A CB -0.187 18.775 19.000 -0.062 0.000 1.004 8 A HN 0.404 nan 8.150 nan 0.000 0.499 9 P HA 0.139 nan 4.420 nan 0.000 0.271 9 P C -0.162 176.918 177.300 -0.366 0.000 1.218 9 P CA -0.112 62.609 63.100 -0.631 0.000 0.780 9 P CB 0.956 32.090 31.700 -0.943 0.000 0.901 10 S N 0.967 116.487 115.700 -0.301 0.000 2.508 10 S HA 0.502 4.971 4.470 -0.003 0.000 0.284 10 S C -0.493 173.829 174.600 -0.462 0.000 1.192 10 S CA -0.635 57.399 58.200 -0.277 0.000 1.070 10 S CB 0.197 63.296 63.200 -0.170 0.000 1.004 10 S HN 0.426 nan 8.310 nan 0.000 0.493 11 V N 3.018 122.475 119.914 -0.762 0.000 2.841 11 V HA 0.593 4.711 4.120 -0.003 0.000 0.310 11 V C -1.274 174.415 176.094 -0.675 0.000 1.090 11 V CA -0.831 60.936 62.300 -0.889 0.000 0.930 11 V CB 2.155 33.200 31.823 -1.297 0.000 1.014 11 V HN 0.869 nan 8.190 nan 0.000 0.425 12 D N 4.506 124.681 120.400 -0.375 0.000 2.524 12 D HA 0.762 5.401 4.640 -0.003 0.000 0.222 12 D C -0.091 176.139 176.300 -0.116 0.000 1.142 12 D CA 0.901 54.787 54.000 -0.191 0.000 0.973 12 D CB 0.482 41.206 40.800 -0.127 0.000 1.025 12 D HN 1.222 nan 8.370 nan 0.000 0.519 13 A N 2.979 125.774 122.820 -0.041 0.000 2.586 13 A HA 0.373 4.691 4.320 -0.003 0.000 0.291 13 A C 0.839 178.546 177.584 0.204 0.000 1.062 13 A CA -0.711 51.371 52.037 0.075 0.000 0.666 13 A CB 1.043 20.090 19.000 0.078 0.000 1.281 13 A HN 0.270 nan 8.150 nan 0.000 0.421 14 R N -0.085 120.515 120.500 0.167 0.000 2.092 14 R HA 0.212 4.550 4.340 -0.003 0.000 0.231 14 R C 0.758 177.165 176.300 0.179 0.000 1.119 14 R CA 1.676 57.865 56.100 0.149 0.000 0.970 14 R CB -0.078 30.274 30.300 0.086 0.000 0.864 14 R HN 1.104 nan 8.270 nan 0.000 0.440 15 A N 0.060 123.021 122.820 0.234 0.000 2.604 15 A HA 0.559 4.877 4.320 -0.003 0.000 0.295 15 A C -1.966 175.812 177.584 0.322 0.000 1.067 15 A CA -0.820 51.297 52.037 0.132 0.000 0.683 15 A CB 0.914 19.911 19.000 -0.005 0.000 1.281 15 A HN 0.373 nan 8.150 nan 0.000 0.407 16 W N -0.093 121.192 121.300 -0.025 0.000 3.005 16 W HA 0.842 5.500 4.660 -0.003 0.000 0.343 16 W C -1.859 174.644 176.519 -0.028 0.000 1.243 16 W CA -0.822 56.508 57.345 -0.025 0.000 1.186 16 W CB 0.854 30.294 29.460 -0.034 0.000 1.453 16 W HN 0.856 nan 8.180 nan 0.000 0.575 17 I N 1.973 122.656 120.570 0.188 0.000 2.882 17 I HA 0.588 4.756 4.170 -0.003 0.000 0.298 17 I C -2.123 174.079 176.117 0.142 0.000 1.462 17 I CA -1.178 60.166 61.300 0.073 0.000 1.000 17 I CB 2.149 40.136 38.000 -0.021 0.000 1.340 17 I HN 0.675 nan 8.210 nan 0.000 0.462 18 L N 7.392 128.681 121.223 0.110 0.000 2.409 18 L HA 0.722 5.060 4.340 -0.003 0.000 0.272 18 L C -1.518 175.366 176.870 0.023 0.000 0.980 18 L CA -0.198 54.695 54.840 0.088 0.000 0.826 18 L CB 1.659 43.806 42.059 0.147 0.000 1.268 18 L HN 0.693 nan 8.230 nan 0.000 0.407 19 M N 3.549 123.148 119.600 -0.001 0.000 2.386 19 M HA 0.403 4.881 4.480 -0.003 0.000 0.293 19 M C -1.622 174.661 176.300 -0.029 0.000 1.120 19 M CA -0.592 54.691 55.300 -0.029 0.000 0.909 19 M CB 2.006 34.598 32.600 -0.014 0.000 1.661 19 M HN 0.788 nan 8.290 nan 0.000 0.452 20 D N 1.759 122.127 120.400 -0.052 0.000 2.308 20 D HA 0.085 4.723 4.640 -0.003 0.000 0.251 20 D C 0.411 176.729 176.300 0.031 0.000 1.127 20 D CA 0.082 54.073 54.000 -0.015 0.000 0.876 20 D CB 0.840 41.612 40.800 -0.045 0.000 1.176 20 D HN 0.536 nan 8.370 nan 0.000 0.446 21 Y N 4.313 124.592 120.300 -0.034 0.000 2.163 21 Y HA -0.110 4.439 4.550 -0.003 0.000 0.288 21 Y C 1.862 177.746 175.900 -0.027 0.000 1.136 21 Y CA 1.983 60.065 58.100 -0.030 0.000 1.147 21 Y CB -0.279 38.172 38.460 -0.015 0.000 0.987 21 Y HN 0.497 nan 8.280 nan 0.000 0.509 22 A N -0.589 122.176 122.820 -0.091 0.000 1.929 22 A HA -0.095 4.223 4.320 -0.003 0.000 0.216 22 A C 2.357 179.830 177.584 -0.186 0.000 1.176 22 A CA 1.919 53.838 52.037 -0.196 0.000 0.628 22 A CB -1.070 17.923 19.000 -0.012 0.000 0.816 22 A HN 0.564 nan 8.150 nan 0.000 0.444 23 S N -2.731 112.894 115.700 -0.125 0.000 2.497 23 S HA 0.387 4.855 4.470 -0.003 0.000 0.218 23 S C 1.532 176.065 174.600 -0.112 0.000 1.023 23 S CA 1.197 59.329 58.200 -0.114 0.000 0.913 23 S CB -0.018 63.122 63.200 -0.100 0.000 0.800 23 S HN 1.881 nan 8.310 nan 0.000 0.505 24 G N 1.721 110.451 108.800 -0.117 0.000 2.189 24 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.267 24 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.267 24 G C 0.003 174.855 174.900 -0.080 0.000 0.975 24 G CA 0.542 45.583 45.100 -0.098 0.000 0.644 24 G HN 0.800 nan 8.290 nan 0.000 0.537 25 K N 0.646 120.993 120.400 -0.087 0.000 2.412 25 K HA 0.398 4.716 4.320 -0.003 0.000 0.281 25 K C 0.473 177.008 176.600 -0.108 0.000 1.027 25 K CA -0.377 55.852 56.287 -0.096 0.000 0.989 25 K CB 0.505 32.933 32.500 -0.120 0.000 0.935 25 K HN 0.027 nan 8.250 nan 0.000 0.475 26 V N 7.634 127.494 119.914 -0.091 0.000 2.408 26 V HA 0.040 4.158 4.120 -0.003 0.000 0.267 26 V C 1.177 177.209 176.094 -0.103 0.000 1.047 26 V CA -0.150 62.102 62.300 -0.080 0.000 0.937 26 V CB 0.868 32.654 31.823 -0.061 0.000 0.999 26 V HN 0.818 nan 8.190 nan 0.000 0.472 27 L N 3.928 125.081 121.223 -0.116 0.000 2.307 27 L HA 0.458 4.796 4.340 -0.003 0.000 0.211 27 L C 0.917 177.869 176.870 0.137 0.000 1.099 27 L CA 0.832 55.583 54.840 -0.150 0.000 0.816 27 L CB 0.009 41.899 42.059 -0.283 0.000 0.952 27 L HN 0.755 nan 8.230 nan 0.000 0.455 28 A N 0.549 123.433 122.820 0.106 0.000 2.605 28 A HA 0.644 4.963 4.320 -0.003 0.000 0.294 28 A C -1.368 176.253 177.584 0.062 0.000 1.062 28 A CA -0.492 51.606 52.037 0.103 0.000 0.682 28 A CB 1.462 20.499 19.000 0.061 0.000 1.278 28 A HN 0.157 nan 8.150 nan 0.000 0.410 29 E N 0.301 120.477 120.200 -0.040 0.000 2.388 29 E HA 0.596 4.944 4.350 -0.003 0.000 0.281 29 E C -0.593 175.439 176.600 -0.948 0.000 1.046 29 E CA -0.654 55.478 56.400 -0.446 0.000 0.825 29 E CB 1.478 31.007 29.700 -0.285 0.000 1.243 29 E HN 1.714 nan 8.360 nan 0.000 0.438 30 G N 1.199 108.942 108.800 -1.762 0.000 2.711 30 G HA2 0.430 4.388 3.960 -0.003 0.000 0.288 30 G HA3 0.430 4.388 3.960 -0.003 0.000 0.288 30 G C -0.525 173.774 174.900 -1.002 0.000 1.451 30 G CA -0.580 43.476 45.100 -1.741 0.000 1.186 30 G HN 0.747 nan 8.290 nan 0.000 0.560 31 N N -0.316 118.064 118.700 -0.534 0.000 2.721 31 N HA -0.282 4.456 4.740 -0.003 0.000 0.249 31 N C 1.411 176.764 175.510 -0.261 0.000 1.072 31 N CA 0.637 53.503 53.050 -0.307 0.000 0.710 31 N CB -0.268 38.091 38.487 -0.214 0.000 0.993 31 N HN 0.827 nan 8.380 nan 0.000 0.547 32 A N -0.645 122.005 122.820 -0.283 0.000 2.238 32 A HA -0.032 4.286 4.320 -0.003 0.000 0.208 32 A C 1.203 178.706 177.584 -0.136 0.000 1.177 32 A CA 0.712 52.622 52.037 -0.212 0.000 0.804 32 A CB 0.295 19.162 19.000 -0.221 0.000 0.823 32 A HN 0.359 nan 8.150 nan 0.000 0.482 33 D N -0.575 119.745 120.400 -0.133 0.000 2.469 33 D HA 0.062 4.700 4.640 -0.003 0.000 0.215 33 D C 0.124 176.357 176.300 -0.111 0.000 1.154 33 D CA -0.048 53.888 54.000 -0.107 0.000 0.832 33 D CB 0.347 41.086 40.800 -0.101 0.000 1.008 33 D HN 0.671 nan 8.370 nan 0.000 0.506 34 E N 1.783 121.916 120.200 -0.111 0.000 2.259 34 E HA 0.090 4.438 4.350 -0.003 0.000 0.281 34 E C -0.376 176.163 176.600 -0.101 0.000 1.037 34 E CA -0.411 55.924 56.400 -0.109 0.000 0.854 34 E CB 0.756 30.400 29.700 -0.094 0.000 1.051 34 E HN -0.191 nan 8.360 nan 0.000 0.409 35 K N 4.817 125.127 120.400 -0.151 0.000 2.378 35 K HA 0.236 4.554 4.320 -0.003 0.000 0.288 35 K C -0.486 176.075 176.600 -0.065 0.000 1.057 35 K CA 0.140 56.325 56.287 -0.170 0.000 0.971 35 K CB 0.428 32.640 32.500 -0.480 0.000 0.975 35 K HN 0.436 nan 8.250 nan 0.000 0.475 36 L N 1.147 122.386 121.223 0.027 0.000 2.341 36 L HA 0.315 4.654 4.340 -0.003 0.000 0.254 36 L C -0.467 176.463 176.870 0.100 0.000 1.040 36 L CA -1.240 53.631 54.840 0.051 0.000 0.837 36 L CB 1.654 43.734 42.059 0.036 0.000 1.425 36 L HN 0.483 nan 8.230 nan 0.000 0.414 37 D N 1.755 122.204 120.400 0.082 0.000 2.343 37 D HA 0.154 4.792 4.640 -0.003 0.000 0.255 37 D C -1.734 174.616 176.300 0.083 0.000 1.187 37 D CA -1.772 52.280 54.000 0.087 0.000 0.875 37 D CB 1.503 42.340 40.800 0.062 0.000 1.136 37 D HN 0.188 nan 8.370 nan 0.000 0.469 38 P HA 0.035 nan 4.420 nan 0.000 0.227 38 P C 0.643 178.005 177.300 0.104 0.000 1.161 38 P CA 0.919 64.091 63.100 0.120 0.000 0.788 38 P CB 0.119 31.929 31.700 0.183 0.000 0.822 39 A N 0.528 123.403 122.820 0.092 0.000 5.481 39 A HA -0.312 4.006 4.320 -0.003 0.000 0.318 39 A C 1.963 179.604 177.584 0.095 0.000 1.837 39 A CA 2.112 54.193 52.037 0.074 0.000 0.717 39 A CB -2.405 16.612 19.000 0.028 0.000 1.349 39 A HN 0.209 nan 8.150 nan 0.000 0.388 40 S N -0.032 115.714 115.700 0.076 0.000 2.507 40 S HA 0.058 4.526 4.470 -0.003 0.000 0.235 40 S C 1.660 176.322 174.600 0.103 0.000 0.988 40 S CA 1.183 59.435 58.200 0.086 0.000 0.944 40 S CB -0.632 62.612 63.200 0.073 0.000 0.762 40 S HN 0.492 nan 8.310 nan 0.000 0.526 41 L N 0.929 122.219 121.223 0.113 0.000 2.187 41 L HA -0.148 4.190 4.340 -0.003 0.000 0.213 41 L C 2.437 179.388 176.870 0.136 0.000 1.100 41 L CA 1.039 55.956 54.840 0.129 0.000 0.765 41 L CB -1.439 40.700 42.059 0.133 0.000 0.904 41 L HN 0.302 nan 8.230 nan 0.000 0.437 42 T N -0.118 114.523 114.554 0.145 0.000 2.721 42 T HA -0.237 4.111 4.350 -0.003 0.000 0.268 42 T C 1.775 176.437 174.700 -0.064 0.000 1.038 42 T CA 1.437 63.571 62.100 0.057 0.000 1.145 42 T CB -0.159 68.770 68.868 0.103 0.000 0.858 42 T HN 0.389 nan 8.240 nan 0.000 0.459 43 K N 0.371 120.790 120.400 0.032 0.000 2.439 43 K HA 0.131 4.449 4.320 -0.003 0.000 0.197 43 K C 1.953 178.606 176.600 0.088 0.000 1.041 43 K CA 0.480 56.796 56.287 0.048 0.000 0.970 43 K CB -0.221 32.321 32.500 0.069 0.000 0.773 43 K HN 0.397 nan 8.250 nan 0.000 0.479 44 I N 0.522 121.147 120.570 0.091 0.000 2.226 44 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 44 I C 2.433 178.590 176.117 0.068 0.000 1.100 44 I CA 0.983 62.350 61.300 0.113 0.000 1.374 44 I CB -0.114 37.941 38.000 0.091 0.000 1.057 44 I HN 0.188 nan 8.210 nan 0.000 0.413 45 M N 0.548 120.110 119.600 -0.063 0.000 2.200 45 M HA -0.121 4.357 4.480 -0.003 0.000 0.265 45 M C 2.228 178.517 176.300 -0.018 0.000 1.066 45 M CA 1.970 57.189 55.300 -0.135 0.000 1.127 45 M CB -0.731 31.530 32.600 -0.565 0.000 1.379 45 M HN 0.067 nan 8.290 nan 0.000 0.420 46 T N -0.069 114.492 114.554 0.012 0.000 2.665 46 T HA -0.135 4.213 4.350 -0.003 0.000 0.268 46 T C 1.891 176.734 174.700 0.238 0.000 1.035 46 T CA 1.987 64.224 62.100 0.228 0.000 1.151 46 T CB -0.510 68.441 68.868 0.138 0.000 0.862 46 T HN 0.449 nan 8.240 nan 0.000 0.438 47 S N 0.089 115.887 115.700 0.163 0.000 2.402 47 S HA -0.041 4.428 4.470 -0.003 0.000 0.229 47 S C 1.668 176.343 174.600 0.125 0.000 1.021 47 S CA 0.596 58.892 58.200 0.160 0.000 0.974 47 S CB -0.441 62.898 63.200 0.231 0.000 0.800 47 S HN 0.580 nan 8.310 nan 0.000 0.484 48 Y N 2.388 122.680 120.300 -0.013 0.000 2.181 48 Y HA -0.191 4.357 4.550 -0.003 0.000 0.288 48 Y C 2.187 177.981 175.900 -0.177 0.000 1.146 48 Y CA 1.276 59.308 58.100 -0.114 0.000 1.164 48 Y CB -0.431 37.924 38.460 -0.176 0.000 0.982 48 Y HN 0.029 nan 8.280 nan 0.000 0.515 49 V N -1.174 118.741 119.914 0.001 0.000 2.307 49 V HA -0.297 3.821 4.120 -0.003 0.000 0.245 49 V C 2.328 178.430 176.094 0.014 0.000 1.045 49 V CA 1.696 63.958 62.300 -0.063 0.000 1.024 49 V CB -0.930 30.747 31.823 -0.243 0.000 0.651 49 V HN 0.314 nan 8.190 nan 0.000 0.449 50 V N 1.133 121.135 119.914 0.147 0.000 2.332 50 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 50 V C 2.650 178.757 176.094 0.020 0.000 1.055 50 V CA 2.310 64.692 62.300 0.136 0.000 1.038 50 V CB -1.458 30.448 31.823 0.139 0.000 0.651 50 V HN 0.628 nan 8.190 nan 0.000 0.450 51 G N -1.355 107.414 108.800 -0.052 0.000 2.432 51 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.219 51 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.219 51 G C 1.512 176.314 174.900 -0.164 0.000 1.135 51 G CA 0.476 45.511 45.100 -0.108 0.000 0.767 51 G HN 0.459 nan 8.290 nan 0.000 0.550 52 Q N 0.348 120.002 119.800 -0.244 0.000 2.083 52 Q HA 0.068 4.406 4.340 -0.003 0.000 0.198 52 Q C 3.018 178.983 176.000 -0.059 0.000 0.969 52 Q CA 1.229 56.909 55.803 -0.205 0.000 0.838 52 Q CB -0.568 28.015 28.738 -0.259 0.000 0.900 52 Q HN 0.439 nan 8.270 nan 0.000 0.436 53 A N 0.912 123.724 122.820 -0.013 0.000 1.908 53 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 53 A C 2.256 179.852 177.584 0.020 0.000 1.181 53 A CA 1.137 53.191 52.037 0.027 0.000 0.627 53 A CB -0.711 18.331 19.000 0.070 0.000 0.818 53 A HN 0.293 nan 8.150 nan 0.000 0.445 54 L N -0.825 120.404 121.223 0.010 0.000 2.027 54 L HA -0.172 4.166 4.340 -0.003 0.000 0.206 54 L C 2.623 179.489 176.870 -0.007 0.000 1.074 54 L CA 1.934 56.779 54.840 0.008 0.000 0.745 54 L CB -0.367 41.692 42.059 0.001 0.000 0.898 54 L HN 0.409 nan 8.230 nan 0.000 0.433 55 K N 0.273 120.655 120.400 -0.030 0.000 2.097 55 K HA -0.146 4.172 4.320 -0.003 0.000 0.206 55 K C 1.828 178.419 176.600 -0.016 0.000 1.049 55 K CA 1.273 57.540 56.287 -0.033 0.000 0.933 55 K CB -0.050 32.412 32.500 -0.063 0.000 0.717 55 K HN 0.294 nan 8.250 nan 0.000 0.442 56 A N 0.804 123.619 122.820 -0.009 0.000 2.238 56 A HA -0.031 4.287 4.320 -0.003 0.000 0.208 56 A C 0.256 177.844 177.584 0.007 0.000 1.177 56 A CA 0.929 52.968 52.037 0.003 0.000 0.804 56 A CB -0.173 18.834 19.000 0.012 0.000 0.823 56 A HN 0.608 nan 8.150 nan 0.000 0.482 57 D N -1.884 118.521 120.400 0.008 0.000 2.837 57 D HA -0.142 4.496 4.640 -0.003 0.000 0.230 57 D C 0.943 177.253 176.300 0.017 0.000 1.152 57 D CA 1.292 55.300 54.000 0.014 0.000 0.736 57 D CB -0.617 40.190 40.800 0.011 0.000 1.084 57 D HN 0.364 nan 8.370 nan 0.000 0.429 58 K N -0.340 120.070 120.400 0.017 0.000 2.314 58 K HA 0.241 4.559 4.320 -0.003 0.000 0.198 58 K C 1.400 178.012 176.600 0.020 0.000 1.045 58 K CA 0.651 56.944 56.287 0.010 0.000 0.988 58 K CB 0.304 32.805 32.500 0.001 0.000 0.783 58 K HN 0.688 nan 8.250 nan 0.000 0.484 59 I N -2.496 118.108 120.570 0.057 0.000 3.074 59 I HA 0.468 4.636 4.170 -0.003 0.000 0.310 59 I C -1.273 174.903 176.117 0.098 0.000 1.153 59 I CA -1.193 60.184 61.300 0.127 0.000 0.993 59 I CB 2.405 40.535 38.000 0.216 0.000 1.237 59 I HN -0.277 nan 8.210 nan 0.000 0.443 60 K N 2.308 122.773 120.400 0.108 0.000 2.395 60 K HA 0.524 4.842 4.320 -0.003 0.000 0.247 60 K C 0.251 176.876 176.600 0.042 0.000 0.973 60 K CA -0.822 55.501 56.287 0.059 0.000 0.828 60 K CB 2.733 35.261 32.500 0.046 0.000 1.272 60 K HN 0.585 nan 8.250 nan 0.000 0.439 61 L N 0.735 121.968 121.223 0.018 0.000 2.187 61 L HA -0.200 4.138 4.340 -0.003 0.000 0.213 61 L C 2.019 178.884 176.870 -0.008 0.000 1.100 61 L CA 1.669 56.507 54.840 -0.003 0.000 0.765 61 L CB -0.680 41.375 42.059 -0.007 0.000 0.904 61 L HN 0.859 nan 8.230 nan 0.000 0.437 62 T N -5.101 109.455 114.554 0.003 0.000 3.081 62 T HA 0.022 4.371 4.350 -0.003 0.000 0.255 62 T C 0.610 175.304 174.700 -0.010 0.000 1.113 62 T CA -0.347 61.753 62.100 0.000 0.000 1.082 62 T CB -0.334 68.540 68.868 0.009 0.000 0.939 62 T HN 0.050 nan 8.240 nan 0.000 0.506 63 D N 2.511 122.905 120.400 -0.011 0.000 2.455 63 D HA 0.149 4.787 4.640 -0.003 0.000 0.241 63 D C 0.183 176.398 176.300 -0.141 0.000 1.138 63 D CA 0.325 54.303 54.000 -0.036 0.000 0.877 63 D CB 0.480 41.295 40.800 0.026 0.000 1.187 63 D HN 0.177 nan 8.370 nan 0.000 0.451 64 M N 1.972 121.495 119.600 -0.128 0.000 2.157 64 M HA 0.251 4.729 4.480 -0.003 0.000 0.354 64 M C -0.438 175.703 176.300 -0.265 0.000 1.170 64 M CA -0.798 54.410 55.300 -0.152 0.000 1.060 64 M CB 1.185 33.747 32.600 -0.065 0.000 1.615 64 M HN -0.033 nan 8.290 nan 0.000 0.460 65 V N 3.144 122.864 119.914 -0.323 0.000 2.427 65 V HA 0.352 4.470 4.120 -0.003 0.000 0.286 65 V C 0.403 176.412 176.094 -0.142 0.000 1.034 65 V CA -0.601 61.480 62.300 -0.364 0.000 0.893 65 V CB 1.709 33.281 31.823 -0.418 0.000 0.982 65 V HN 0.836 nan 8.190 nan 0.000 0.452 66 T N 4.540 119.054 114.554 -0.066 0.000 2.780 66 T HA 0.333 4.681 4.350 -0.003 0.000 0.294 66 T C 0.041 174.728 174.700 -0.022 0.000 0.949 66 T CA -0.197 61.887 62.100 -0.028 0.000 1.074 66 T CB 1.070 69.939 68.868 0.000 0.000 0.910 66 T HN 0.380 nan 8.240 nan 0.000 0.501 67 V N 3.810 123.704 119.914 -0.034 0.000 2.555 67 V HA 0.490 4.608 4.120 -0.003 0.000 0.286 67 V C 1.082 177.157 176.094 -0.032 0.000 1.044 67 V CA -0.266 62.015 62.300 -0.032 0.000 1.026 67 V CB 0.969 32.765 31.823 -0.044 0.000 0.981 67 V HN 1.023 nan 8.190 nan 0.000 0.480 68 G N 3.250 112.049 108.800 -0.001 0.000 2.521 68 G HA2 0.422 4.380 3.960 -0.003 0.000 0.323 68 G HA3 0.422 4.380 3.960 -0.003 0.000 0.323 68 G C 0.443 175.374 174.900 0.052 0.000 1.211 68 G CA -0.669 44.441 45.100 0.017 0.000 0.979 68 G HN 0.685 nan 8.290 nan 0.000 0.490 69 K N -0.362 120.094 120.400 0.094 0.000 2.280 69 K HA -0.089 4.229 4.320 -0.003 0.000 0.202 69 K C 1.889 178.646 176.600 0.262 0.000 1.047 69 K CA 1.587 58.011 56.287 0.228 0.000 0.942 69 K CB 0.146 32.786 32.500 0.233 0.000 0.739 69 K HN 0.602 nan 8.250 nan 0.000 0.457 70 D N 0.094 120.588 120.400 0.157 0.000 2.348 70 D HA -0.107 4.531 4.640 -0.003 0.000 0.216 70 D C 0.856 177.241 176.300 0.142 0.000 0.970 70 D CA 0.692 54.771 54.000 0.132 0.000 0.889 70 D CB -0.064 40.789 40.800 0.088 0.000 0.912 70 D HN 0.095 nan 8.370 nan 0.000 0.524 71 A N -0.664 122.252 122.820 0.159 0.000 2.684 71 A HA 0.348 4.666 4.320 -0.003 0.000 0.288 71 A C -0.816 176.903 177.584 0.225 0.000 1.337 71 A CA -0.653 51.465 52.037 0.135 0.000 0.946 71 A CB -0.666 18.374 19.000 0.068 0.000 1.093 71 A HN 0.258 nan 8.150 nan 0.000 0.543 72 W N -0.906 120.397 121.300 0.005 0.000 2.968 72 W HA 0.554 5.212 4.660 -0.004 0.000 0.337 72 W C 0.458 176.982 176.519 0.009 0.000 1.060 72 W CA -0.977 56.377 57.345 0.016 0.000 1.240 72 W CB 1.239 30.715 29.460 0.028 0.000 1.370 72 W HN 0.123 nan 8.180 nan 0.000 0.459 73 A N 2.962 125.769 122.820 -0.020 0.000 1.908 73 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 73 A C 1.754 179.124 177.584 -0.357 0.000 1.181 73 A CA 2.673 54.618 52.037 -0.153 0.000 0.627 73 A CB -0.772 18.179 19.000 -0.080 0.000 0.818 73 A HN 0.643 nan 8.150 nan 0.000 0.445 74 T N -0.308 113.788 114.554 -0.763 0.000 2.699 74 T HA -0.092 4.257 4.350 -0.003 0.000 0.268 74 T C 1.709 175.929 174.700 -0.799 0.000 1.036 74 T CA 1.576 63.088 62.100 -0.980 0.000 1.147 74 T CB -0.464 67.409 68.868 -1.658 0.000 0.862 74 T HN 0.584 nan 8.240 nan 0.000 0.446 75 G N 0.451 108.818 108.800 -0.721 0.000 3.042 75 G HA2 0.101 4.059 3.960 -0.003 0.000 0.212 75 G HA3 0.101 4.059 3.960 -0.003 0.000 0.212 75 G C 0.354 175.235 174.900 -0.032 0.000 1.166 75 G CA -0.251 44.755 45.100 -0.156 0.000 0.767 75 G HN 0.369 nan 8.290 nan 0.000 0.546 76 N N -0.224 118.428 118.700 -0.081 0.000 2.664 76 N HA 0.265 5.003 4.740 -0.003 0.000 0.268 76 N C -2.365 173.109 175.510 -0.059 0.000 1.222 76 N CA -1.406 51.629 53.050 -0.024 0.000 0.805 76 N CB 2.254 40.759 38.487 0.030 0.000 1.399 76 N HN -0.243 nan 8.380 nan 0.000 0.547 77 P HA -0.059 nan 4.420 nan 0.000 0.218 77 P C 1.063 178.331 177.300 -0.054 0.000 1.148 77 P CA 1.098 64.162 63.100 -0.060 0.000 0.822 77 P CB 0.317 31.992 31.700 -0.042 0.000 0.784 78 A N -0.633 122.163 122.820 -0.040 0.000 2.024 78 A HA -0.158 4.160 4.320 -0.003 0.000 0.220 78 A C 2.085 179.602 177.584 -0.112 0.000 1.164 78 A CA 1.346 53.349 52.037 -0.056 0.000 0.643 78 A CB -1.543 17.445 19.000 -0.020 0.000 0.806 78 A HN 0.177 nan 8.150 nan 0.000 0.451 79 L N -0.849 120.308 121.223 -0.110 0.000 2.418 79 L HA 0.020 4.358 4.340 -0.003 0.000 0.218 79 L C 0.631 177.438 176.870 -0.105 0.000 1.125 79 L CA -0.121 54.640 54.840 -0.132 0.000 0.835 79 L CB -0.228 41.774 42.059 -0.095 0.000 0.953 79 L HN 0.288 nan 8.230 nan 0.000 0.454 80 R N 0.757 121.206 120.500 -0.086 0.000 2.458 80 R HA 0.170 4.508 4.340 -0.003 0.000 0.303 80 R C 1.155 177.424 176.300 -0.053 0.000 1.013 80 R CA 0.740 56.799 56.100 -0.068 0.000 1.026 80 R CB 0.034 30.294 30.300 -0.066 0.000 0.948 80 R HN 0.316 nan 8.270 nan 0.000 0.417 81 G N 1.945 110.723 108.800 -0.036 0.000 2.268 81 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.240 81 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.240 81 G C 0.376 175.252 174.900 -0.041 0.000 1.010 81 G CA 0.189 45.275 45.100 -0.024 0.000 0.618 81 G HN 0.569 nan 8.290 nan 0.000 0.516 82 S N 1.267 116.922 115.700 -0.075 0.000 2.573 82 S HA 0.474 4.942 4.470 -0.003 0.000 0.277 82 S C 1.097 175.632 174.600 -0.107 0.000 1.346 82 S CA 0.396 58.538 58.200 -0.097 0.000 1.034 82 S CB 0.639 63.754 63.200 -0.141 0.000 0.879 82 S HN 1.419 nan 8.310 nan 0.000 0.528 83 S N 1.755 117.403 115.700 -0.087 0.000 2.546 83 S HA 0.365 4.834 4.470 -0.003 0.000 0.290 83 S C -0.043 174.456 174.600 -0.168 0.000 1.290 83 S CA -0.709 57.431 58.200 -0.101 0.000 1.069 83 S CB -0.217 62.960 63.200 -0.038 0.000 0.846 83 S HN 0.826 nan 8.310 nan 0.000 0.495 84 V N 0.438 120.175 119.914 -0.294 0.000 3.147 84 V HA 0.466 4.585 4.120 -0.003 0.000 0.306 84 V C 0.385 176.231 176.094 -0.413 0.000 1.209 84 V CA -1.209 60.871 62.300 -0.367 0.000 1.023 84 V CB 1.714 33.253 31.823 -0.473 0.000 1.059 84 V HN 0.834 nan 8.190 nan 0.000 0.435 85 M N 1.098 120.577 119.600 -0.202 0.000 2.595 85 M HA 0.404 4.883 4.480 -0.003 0.000 0.248 85 M C -0.229 176.205 176.300 0.222 0.000 1.119 85 M CA 0.813 56.127 55.300 0.022 0.000 1.079 85 M CB -0.272 32.318 32.600 -0.016 0.000 1.472 85 M HN 0.759 nan 8.290 nan 0.000 0.501 86 F N 0.278 120.317 119.950 0.148 0.000 2.905 86 F HA -0.214 4.312 4.527 -0.003 0.000 0.291 86 F C -0.374 175.534 175.800 0.180 0.000 1.002 86 F CA -0.203 57.896 58.000 0.165 0.000 0.978 86 F CB -2.221 36.862 39.000 0.139 0.000 1.036 86 F HN 0.057 nan 8.300 nan 0.000 0.820 87 L N 1.122 122.494 121.223 0.248 0.000 2.375 87 L HA 0.490 4.828 4.340 -0.003 0.000 0.271 87 L C 0.384 177.298 176.870 0.072 0.000 1.107 87 L CA -0.421 54.520 54.840 0.168 0.000 0.806 87 L CB 1.228 43.338 42.059 0.085 0.000 1.146 87 L HN 0.178 nan 8.230 nan 0.000 0.447 88 K N 2.311 122.665 120.400 -0.076 0.000 2.318 88 K HA 0.507 4.826 4.320 -0.003 0.000 0.249 88 K C -2.622 173.740 176.600 -0.396 0.000 0.942 88 K CA -2.006 54.039 56.287 -0.404 0.000 0.808 88 K CB 1.351 33.656 32.500 -0.325 0.000 1.189 88 K HN 0.192 nan 8.250 nan 0.000 0.428 89 P HA -0.028 nan 4.420 nan 0.000 0.265 89 P C 0.640 177.794 177.300 -0.243 0.000 1.193 89 P CA 0.913 63.793 63.100 -0.367 0.000 0.765 89 P CB 0.637 32.069 31.700 -0.447 0.000 0.823 90 G N 2.223 110.941 108.800 -0.137 0.000 2.284 90 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.247 90 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.247 90 G C 0.078 174.937 174.900 -0.069 0.000 1.012 90 G CA -0.171 44.874 45.100 -0.091 0.000 0.618 90 G HN 0.506 nan 8.290 nan 0.000 0.521 91 D N 1.725 122.079 120.400 -0.076 0.000 2.506 91 D HA 0.344 4.982 4.640 -0.003 0.000 0.234 91 D C 0.803 177.094 176.300 -0.016 0.000 1.143 91 D CA 0.773 54.755 54.000 -0.030 0.000 0.871 91 D CB 0.417 41.217 40.800 0.000 0.000 1.190 91 D HN 0.520 nan 8.370 nan 0.000 0.459 92 Q N 0.609 120.409 119.800 0.000 0.000 2.293 92 Q HA 0.574 4.913 4.340 -0.003 0.000 0.261 92 Q C -0.951 175.067 176.000 0.029 0.000 0.960 92 Q CA -0.826 54.973 55.803 -0.006 0.000 0.882 92 Q CB 2.232 30.962 28.738 -0.013 0.000 1.275 92 Q HN 0.168 nan 8.270 nan 0.000 0.445 93 V N 1.341 121.256 119.914 0.001 0.000 2.789 93 V HA 0.316 4.434 4.120 -0.003 0.000 0.311 93 V C -0.054 176.011 176.094 -0.048 0.000 1.073 93 V CA -0.932 61.388 62.300 0.033 0.000 0.921 93 V CB 2.057 33.885 31.823 0.007 0.000 1.009 93 V HN 0.938 nan 8.190 nan 0.000 0.426 94 S N 2.535 118.229 115.700 -0.010 0.000 2.579 94 S HA 0.250 4.718 4.470 -0.003 0.000 0.275 94 S C 1.140 175.676 174.600 -0.106 0.000 1.345 94 S CA -0.312 57.855 58.200 -0.055 0.000 1.031 94 S CB 1.392 64.591 63.200 -0.002 0.000 0.892 94 S HN 0.484 nan 8.310 nan 0.000 0.529 95 V N 2.673 122.504 119.914 -0.139 0.000 2.324 95 V HA -0.244 3.874 4.120 -0.003 0.000 0.250 95 V C 2.977 179.016 176.094 -0.091 0.000 1.060 95 V CA 2.463 64.689 62.300 -0.123 0.000 1.042 95 V CB -1.817 29.958 31.823 -0.079 0.000 0.650 95 V HN 1.055 nan 8.190 nan 0.000 0.450 96 A N -0.215 122.566 122.820 -0.064 0.000 1.892 96 A HA -0.308 4.010 4.320 -0.003 0.000 0.218 96 A C 2.019 179.538 177.584 -0.108 0.000 1.188 96 A CA 2.374 54.370 52.037 -0.067 0.000 0.631 96 A CB -0.661 18.324 19.000 -0.024 0.000 0.822 96 A HN 0.563 nan 8.150 nan 0.000 0.447 97 D N -0.256 120.111 120.400 -0.055 0.000 2.123 97 D HA -0.045 4.593 4.640 -0.003 0.000 0.200 97 D C 2.010 178.182 176.300 -0.214 0.000 0.976 97 D CA 0.868 54.849 54.000 -0.032 0.000 0.831 97 D CB -0.357 40.507 40.800 0.106 0.000 0.974 97 D HN 0.438 nan 8.370 nan 0.000 0.469 98 L N 0.928 122.027 121.223 -0.206 0.000 2.042 98 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 98 L C 2.289 179.031 176.870 -0.215 0.000 1.076 98 L CA 1.033 55.745 54.840 -0.215 0.000 0.749 98 L CB -0.471 41.486 42.059 -0.170 0.000 0.893 98 L HN 0.128 nan 8.230 nan 0.000 0.432 99 N N 0.425 119.005 118.700 -0.201 0.000 2.106 99 N HA -0.201 4.537 4.740 -0.003 0.000 0.188 99 N C 1.833 177.164 175.510 -0.298 0.000 1.029 99 N CA 1.170 54.107 53.050 -0.188 0.000 0.848 99 N CB 0.126 38.533 38.487 -0.133 0.000 1.007 99 N HN 0.326 nan 8.380 nan 0.000 0.423 100 K N 0.082 120.206 120.400 -0.461 0.000 2.103 100 K HA -0.096 4.222 4.320 -0.003 0.000 0.207 100 K C 2.093 178.245 176.600 -0.746 0.000 1.048 100 K CA 1.254 57.077 56.287 -0.773 0.000 0.930 100 K CB -0.358 31.328 32.500 -1.355 0.000 0.716 100 K HN 0.264 nan 8.250 nan 0.000 0.444 101 G N 0.992 109.454 108.800 -0.564 0.000 2.440 101 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.218 101 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.218 101 G C 1.568 176.380 174.900 -0.147 0.000 1.154 101 G CA 0.829 45.809 45.100 -0.200 0.000 0.767 101 G HN 0.107 nan 8.290 nan 0.000 0.552 102 V N 0.824 120.635 119.914 -0.170 0.000 2.307 102 V HA -0.097 4.022 4.120 -0.003 0.000 0.245 102 V C 2.749 178.770 176.094 -0.121 0.000 1.045 102 V CA 1.569 63.803 62.300 -0.110 0.000 1.024 102 V CB -0.301 31.468 31.823 -0.090 0.000 0.651 102 V HN 0.382 nan 8.190 nan 0.000 0.449 103 I N -0.819 119.621 120.570 -0.218 0.000 2.277 103 I HA -0.141 4.027 4.170 -0.003 0.000 0.243 103 I C 2.107 178.068 176.117 -0.259 0.000 1.094 103 I CA 1.612 62.709 61.300 -0.337 0.000 1.393 103 I CB -0.083 37.589 38.000 -0.548 0.000 1.078 103 I HN 0.211 nan 8.210 nan 0.000 0.417 104 I N -0.349 120.095 120.570 -0.211 0.000 2.556 104 I HA -0.127 4.041 4.170 -0.003 0.000 0.251 104 I C 2.062 178.192 176.117 0.022 0.000 1.105 104 I CA 0.846 62.090 61.300 -0.094 0.000 1.436 104 I CB -0.124 37.826 38.000 -0.084 0.000 1.139 104 I HN 0.164 nan 8.210 nan 0.000 0.438 105 Q N 0.126 119.949 119.800 0.038 0.000 2.384 105 Q HA 0.151 4.489 4.340 -0.003 0.000 0.207 105 Q C 0.342 176.371 176.000 0.047 0.000 0.904 105 Q CA 0.128 55.986 55.803 0.091 0.000 0.933 105 Q CB 0.728 29.557 28.738 0.150 0.000 1.077 105 Q HN 0.266 nan 8.270 nan 0.000 0.522 106 S N 0.848 116.556 115.700 0.014 0.000 3.631 106 S HA -0.139 4.329 4.470 -0.003 0.000 0.366 106 S C 0.334 174.931 174.600 -0.005 0.000 0.993 106 S CA 0.242 58.449 58.200 0.012 0.000 1.167 106 S CB -1.370 61.854 63.200 0.040 0.000 0.909 106 S HN 0.665 nan 8.310 nan 0.000 0.478 107 G N 1.112 109.899 108.800 -0.023 0.000 2.356 107 G HA2 0.275 4.234 3.960 -0.003 0.000 0.273 107 G HA3 0.275 4.234 3.960 -0.003 0.000 0.273 107 G C 0.790 175.664 174.900 -0.043 0.000 1.213 107 G CA -0.484 44.587 45.100 -0.048 0.000 0.955 107 G HN 0.468 nan 8.290 nan 0.000 0.454 108 N N 2.155 120.820 118.700 -0.058 0.000 2.270 108 N HA -0.113 4.625 4.740 -0.003 0.000 0.181 108 N C 1.840 177.349 175.510 -0.001 0.000 1.016 108 N CA 1.324 54.352 53.050 -0.038 0.000 0.870 108 N CB 0.123 38.502 38.487 -0.178 0.000 0.979 108 N HN 0.736 nan 8.380 nan 0.000 0.431 109 D N 1.118 121.494 120.400 -0.041 0.000 2.117 109 D HA -0.080 4.558 4.640 -0.003 0.000 0.197 109 D C 1.699 177.984 176.300 -0.026 0.000 0.987 109 D CA 1.112 55.105 54.000 -0.011 0.000 0.829 109 D CB -0.596 40.199 40.800 -0.008 0.000 0.961 109 D HN 0.126 nan 8.370 nan 0.000 0.460 110 A N 0.348 123.132 122.820 -0.059 0.000 1.972 110 A HA -0.117 4.201 4.320 -0.003 0.000 0.219 110 A C 2.532 180.058 177.584 -0.096 0.000 1.169 110 A CA 1.352 53.333 52.037 -0.092 0.000 0.635 110 A CB -1.056 17.872 19.000 -0.119 0.000 0.810 110 A HN 0.453 nan 8.150 nan 0.000 0.446 111 C N -0.824 118.434 119.300 -0.070 0.000 2.429 111 C HA -0.070 4.388 4.460 -0.003 0.000 0.277 111 C C 2.537 177.418 174.990 -0.183 0.000 1.262 111 C CA 0.999 59.945 59.018 -0.120 0.000 1.733 111 C CB -1.284 26.435 27.740 -0.035 0.000 2.010 111 C HN 0.637 nan 8.230 nan 0.000 0.483 112 I N 1.119 121.646 120.570 -0.072 0.000 2.286 112 I HA -0.138 4.030 4.170 -0.003 0.000 0.245 112 I C 2.716 178.778 176.117 -0.092 0.000 1.104 112 I CA 1.423 62.678 61.300 -0.075 0.000 1.397 112 I CB -0.450 37.570 38.000 0.034 0.000 1.072 112 I HN 0.252 nan 8.210 nan 0.000 0.417 113 A N 0.443 123.223 122.820 -0.066 0.000 1.930 113 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 113 A C 2.178 179.729 177.584 -0.054 0.000 1.175 113 A CA 1.303 53.312 52.037 -0.048 0.000 0.627 113 A CB -0.590 18.378 19.000 -0.054 0.000 0.815 113 A HN 0.302 nan 8.150 nan 0.000 0.443 114 L N -0.503 120.653 121.223 -0.111 0.000 2.109 114 L HA 0.008 4.346 4.340 -0.003 0.000 0.207 114 L C 2.829 179.595 176.870 -0.174 0.000 1.086 114 L CA 1.763 56.546 54.840 -0.095 0.000 0.760 114 L CB -1.221 40.757 42.059 -0.135 0.000 0.910 114 L HN 0.392 nan 8.230 nan 0.000 0.437 115 A N -0.819 121.733 122.820 -0.447 0.000 1.877 115 A HA -0.211 4.108 4.320 -0.003 0.000 0.216 115 A C 2.003 179.498 177.584 -0.150 0.000 1.186 115 A CA 1.816 53.427 52.037 -0.710 0.000 0.620 115 A CB -0.637 17.878 19.000 -0.808 0.000 0.822 115 A HN 0.412 nan 8.150 nan 0.000 0.443 116 D N -1.775 118.583 120.400 -0.070 0.000 2.117 116 D HA -0.156 4.482 4.640 -0.003 0.000 0.197 116 D C 1.672 178.019 176.300 0.079 0.000 0.987 116 D CA 1.526 55.540 54.000 0.024 0.000 0.829 116 D CB -0.388 40.433 40.800 0.035 0.000 0.961 116 D HN 0.590 nan 8.370 nan 0.000 0.460 117 Y N 1.016 121.300 120.300 -0.027 0.000 2.220 117 Y HA -0.133 4.415 4.550 -0.003 0.000 0.291 117 Y C 2.168 178.090 175.900 0.036 0.000 1.129 117 Y CA 0.915 59.015 58.100 -0.000 0.000 1.161 117 Y CB -0.280 38.172 38.460 -0.014 0.000 0.997 117 Y HN -0.208 nan 8.280 nan 0.000 0.522 118 V N -0.334 119.624 119.914 0.073 0.000 2.323 118 V HA -0.189 3.929 4.120 -0.003 0.000 0.244 118 V C 2.178 178.306 176.094 0.056 0.000 1.041 118 V CA 2.002 64.344 62.300 0.070 0.000 1.025 118 V CB -0.975 31.032 31.823 0.308 0.000 0.656 118 V HN 0.498 nan 8.190 nan 0.000 0.451 119 A N -2.185 120.718 122.820 0.137 0.000 2.419 119 A HA 0.527 4.845 4.320 -0.003 0.000 0.233 119 A C 1.806 179.426 177.584 0.061 0.000 1.217 119 A CA 1.116 53.227 52.037 0.123 0.000 0.944 119 A CB 0.653 19.800 19.000 0.245 0.000 1.025 119 A HN 1.006 nan 8.150 nan 0.000 0.524 120 G N -0.497 108.325 108.800 0.037 0.000 2.299 120 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.237 120 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.237 120 G C 0.414 175.337 174.900 0.039 0.000 1.027 120 G CA 0.673 45.788 45.100 0.025 0.000 0.619 120 G HN 2.073 nan 8.290 nan 0.000 0.513 121 S N -1.647 114.087 115.700 0.056 0.000 2.611 121 S HA 0.607 5.075 4.470 -0.003 0.000 0.268 121 S C 0.331 174.971 174.600 0.066 0.000 1.156 121 S CA 0.329 58.558 58.200 0.049 0.000 0.817 121 S CB 1.334 64.560 63.200 0.044 0.000 1.122 121 S HN 0.206 nan 8.310 nan 0.000 0.466 122 Q N 0.589 120.412 119.800 0.040 0.000 2.084 122 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 122 Q C 1.773 177.825 176.000 0.087 0.000 0.978 122 Q CA 1.697 57.523 55.803 0.038 0.000 0.844 122 Q CB -0.222 28.512 28.738 -0.007 0.000 0.898 122 Q HN 0.816 nan 8.270 nan 0.000 0.426 123 E N 0.158 120.396 120.200 0.062 0.000 2.070 123 E HA -0.208 4.140 4.350 -0.003 0.000 0.197 123 E C 2.033 178.675 176.600 0.070 0.000 1.004 123 E CA 1.471 57.905 56.400 0.058 0.000 0.805 123 E CB 0.072 29.795 29.700 0.038 0.000 0.744 123 E HN 0.200 nan 8.360 nan 0.000 0.451 124 S N -0.069 115.678 115.700 0.078 0.000 2.383 124 S HA -0.128 4.340 4.470 -0.003 0.000 0.227 124 S C 1.512 176.170 174.600 0.098 0.000 1.026 124 S CA 0.749 58.990 58.200 0.068 0.000 0.981 124 S CB -0.310 62.925 63.200 0.058 0.000 0.818 124 S HN 0.311 nan 8.310 nan 0.000 0.472 125 F N 1.987 121.936 119.950 -0.002 0.000 2.146 125 F HA -0.005 4.520 4.527 -0.003 0.000 0.298 125 F C 1.816 177.620 175.800 0.007 0.000 1.096 125 F CA 1.082 59.085 58.000 0.004 0.000 1.275 125 F CB -0.227 38.769 39.000 -0.006 0.000 1.008 125 F HN 0.104 nan 8.300 nan 0.000 0.480 126 I N -0.109 120.575 120.570 0.189 0.000 2.361 126 I HA -0.233 3.935 4.170 -0.003 0.000 0.251 126 I C 2.705 178.841 176.117 0.033 0.000 1.133 126 I CA 1.229 62.593 61.300 0.106 0.000 1.413 126 I CB -1.176 36.884 38.000 0.099 0.000 1.073 126 I HN 0.279 nan 8.210 nan 0.000 0.424 127 G N 1.207 110.013 108.800 0.010 0.000 2.446 127 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.217 127 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.217 127 G C 1.670 176.525 174.900 -0.075 0.000 1.168 127 G CA 0.687 45.773 45.100 -0.024 0.000 0.771 127 G HN 0.296 nan 8.290 nan 0.000 0.551 128 L N -0.257 120.883 121.223 -0.139 0.000 2.056 128 L HA -0.030 4.308 4.340 -0.003 0.000 0.207 128 L C 3.107 179.918 176.870 -0.098 0.000 1.078 128 L CA 0.922 55.645 54.840 -0.195 0.000 0.749 128 L CB -0.384 41.512 42.059 -0.273 0.000 0.901 128 L HN 0.226 nan 8.230 nan 0.000 0.433 129 M N -0.370 119.151 119.600 -0.131 0.000 2.080 129 M HA -0.222 4.256 4.480 -0.003 0.000 0.260 129 M C 1.942 178.346 176.300 0.173 0.000 1.068 129 M CA 1.733 57.027 55.300 -0.010 0.000 1.109 129 M CB -0.530 32.020 32.600 -0.084 0.000 1.342 129 M HN 0.276 nan 8.290 nan 0.000 0.405 130 N N 0.170 118.950 118.700 0.134 0.000 2.300 130 N HA -0.026 4.713 4.740 -0.003 0.000 0.179 130 N C 1.805 177.340 175.510 0.041 0.000 1.016 130 N CA 1.314 54.437 53.050 0.121 0.000 0.876 130 N CB -0.444 38.079 38.487 0.059 0.000 0.979 130 N HN 0.433 nan 8.380 nan 0.000 0.432 131 G N 0.003 108.784 108.800 -0.031 0.000 2.418 131 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.217 131 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.217 131 G C 1.204 176.046 174.900 -0.096 0.000 1.158 131 G CA 0.560 45.592 45.100 -0.114 0.000 0.771 131 G HN 0.274 nan 8.290 nan 0.000 0.545 132 Y N 1.227 121.531 120.300 0.006 0.000 2.314 132 Y HA 0.162 4.711 4.550 -0.003 0.000 0.293 132 Y C 3.069 178.950 175.900 -0.032 0.000 1.129 132 Y CA 0.324 58.423 58.100 -0.000 0.000 1.201 132 Y CB -0.459 38.014 38.460 0.021 0.000 0.999 132 Y HN 0.264 nan 8.280 nan 0.000 0.541 133 A N 0.098 123.017 122.820 0.165 0.000 1.883 133 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 133 A C 2.367 179.976 177.584 0.042 0.000 1.186 133 A CA 1.702 53.803 52.037 0.107 0.000 0.624 133 A CB -0.446 18.630 19.000 0.126 0.000 0.822 133 A HN 0.192 nan 8.150 nan 0.000 0.444 134 K N -0.276 120.142 120.400 0.029 0.000 2.026 134 K HA -0.145 4.173 4.320 -0.003 0.000 0.208 134 K C 2.130 178.738 176.600 0.013 0.000 1.048 134 K CA 1.808 58.099 56.287 0.007 0.000 0.929 134 K CB -0.283 32.212 32.500 -0.009 0.000 0.713 134 K HN 0.502 nan 8.250 nan 0.000 0.439 135 K N 0.722 121.139 120.400 0.029 0.000 2.103 135 K HA -0.064 4.254 4.320 -0.003 0.000 0.207 135 K C 1.884 178.511 176.600 0.044 0.000 1.048 135 K CA 1.017 57.333 56.287 0.047 0.000 0.930 135 K CB -0.007 32.548 32.500 0.093 0.000 0.716 135 K HN 0.060 nan 8.250 nan 0.000 0.444 136 L N -0.329 120.914 121.223 0.034 0.000 2.591 136 L HA 0.147 4.485 4.340 -0.003 0.000 0.228 136 L C 0.817 177.675 176.870 -0.021 0.000 1.133 136 L CA 0.331 55.165 54.840 -0.011 0.000 0.880 136 L CB 0.094 42.106 42.059 -0.079 0.000 1.033 136 L HN 0.518 nan 8.230 nan 0.000 0.450 137 G N 0.969 109.763 108.800 -0.009 0.000 2.198 137 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.257 137 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.257 137 G C 0.196 175.084 174.900 -0.019 0.000 1.042 137 G CA -0.248 44.843 45.100 -0.015 0.000 0.791 137 G HN 0.297 nan 8.290 nan 0.000 0.502 138 L N 1.738 122.952 121.223 -0.014 0.000 2.384 138 L HA 0.239 4.577 4.340 -0.003 0.000 0.258 138 L C 2.092 178.953 176.870 -0.016 0.000 1.266 138 L CA 0.249 55.080 54.840 -0.016 0.000 1.162 138 L CB -0.272 41.782 42.059 -0.009 0.000 1.375 138 L HN 0.409 nan 8.230 nan 0.000 0.420 139 T N -3.126 111.420 114.554 -0.014 0.000 3.035 139 T HA -0.049 4.299 4.350 -0.003 0.000 0.268 139 T C 1.148 175.853 174.700 0.008 0.000 1.109 139 T CA 0.586 62.681 62.100 -0.008 0.000 1.119 139 T CB -0.039 68.818 68.868 -0.017 0.000 0.900 139 T HN 0.399 nan 8.240 nan 0.000 0.503 140 N N 1.270 119.978 118.700 0.013 0.000 2.328 140 N HA 0.203 4.941 4.740 -0.003 0.000 0.247 140 N C -0.830 174.794 175.510 0.190 0.000 1.165 140 N CA -0.008 53.071 53.050 0.048 0.000 0.873 140 N CB 1.141 39.607 38.487 -0.035 0.000 1.125 140 N HN 0.363 nan 8.380 nan 0.000 0.513 141 T N 0.212 114.816 114.554 0.083 0.000 2.824 141 T HA 0.472 4.820 4.350 -0.003 0.000 0.282 141 T C -0.240 174.220 174.700 -0.400 0.000 0.993 141 T CA -0.206 61.807 62.100 -0.146 0.000 0.967 141 T CB 2.208 70.910 68.868 -0.277 0.000 0.960 141 T HN -0.160 nan 8.240 nan 0.000 0.441 142 T N 3.359 117.406 114.554 -0.845 0.000 2.928 142 T HA 0.554 4.902 4.350 -0.003 0.000 0.296 142 T C -1.027 173.153 174.700 -0.866 0.000 1.000 142 T CA -0.520 61.092 62.100 -0.814 0.000 0.989 142 T CB 0.452 68.819 68.868 -0.835 0.000 1.005 142 T HN 0.313 nan 8.240 nan 0.000 0.442 143 F N 2.320 122.146 119.950 -0.207 0.000 2.404 143 F HA 0.435 4.960 4.527 -0.003 0.000 0.339 143 F C 1.476 177.206 175.800 -0.118 0.000 1.105 143 F CA -0.737 57.180 58.000 -0.137 0.000 1.087 143 F CB 1.410 40.374 39.000 -0.060 0.000 1.143 143 F HN 0.375 nan 8.300 nan 0.000 0.491 144 Q N 0.931 120.778 119.800 0.079 0.000 2.189 144 Q HA 0.168 4.506 4.340 -0.003 0.000 0.223 144 Q C -0.009 176.011 176.000 0.033 0.000 0.828 144 Q CA 0.183 56.004 55.803 0.029 0.000 0.967 144 Q CB 1.079 29.813 28.738 -0.007 0.000 1.139 144 Q HN 0.824 nan 8.270 nan 0.000 0.497 145 T N -3.401 111.174 114.554 0.036 0.000 2.868 145 T HA 0.355 4.703 4.350 -0.003 0.000 0.306 145 T C 0.797 175.400 174.700 -0.161 0.000 1.224 145 T CA -0.355 61.679 62.100 -0.110 0.000 1.012 145 T CB 1.460 70.266 68.868 -0.103 0.000 1.221 145 T HN -0.142 nan 8.240 nan 0.000 0.499 146 V N -0.372 119.309 119.914 -0.388 0.000 3.461 146 V HA 0.181 4.300 4.120 -0.003 0.000 0.267 146 V C 1.215 177.179 176.094 -0.217 0.000 1.186 146 V CA 1.664 63.819 62.300 -0.242 0.000 1.154 146 V CB -1.701 29.956 31.823 -0.278 0.000 0.802 146 V HN 1.090 nan 8.190 nan 0.000 0.474 147 H N -1.380 117.695 119.070 0.007 0.000 3.622 147 H HA 0.582 5.137 4.556 -0.003 0.000 0.259 147 H C 1.600 176.940 175.328 0.020 0.000 1.145 147 H CA -0.369 55.677 56.048 -0.003 0.000 1.178 147 H CB 0.094 29.846 29.762 -0.018 0.000 1.542 147 H HN 0.517 nan 8.280 nan 0.000 0.586 148 G N 0.912 109.859 108.800 0.246 0.000 2.143 148 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.249 148 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.249 148 G C 0.086 175.107 174.900 0.201 0.000 0.981 148 G CA 0.284 45.506 45.100 0.203 0.000 0.665 148 G HN 0.365 nan 8.290 nan 0.000 0.528 149 L N -0.002 121.406 121.223 0.308 0.000 2.475 149 L HA 0.356 4.694 4.340 -0.003 0.000 0.250 149 L C 1.029 177.968 176.870 0.114 0.000 1.224 149 L CA -0.524 54.384 54.840 0.114 0.000 0.821 149 L CB 0.176 42.190 42.059 -0.075 0.000 1.141 149 L HN 0.124 nan 8.230 nan 0.000 0.494 150 D N 0.468 120.901 120.400 0.054 0.000 2.458 150 D HA 0.422 5.060 4.640 -0.003 0.000 0.243 150 D C -0.625 175.712 176.300 0.061 0.000 1.146 150 D CA 0.605 54.634 54.000 0.048 0.000 0.877 150 D CB 0.705 41.519 40.800 0.023 0.000 1.176 150 D HN 0.611 nan 8.370 nan 0.000 0.461 151 A N 3.714 126.568 122.820 0.057 0.000 2.577 151 A HA 0.555 4.873 4.320 -0.003 0.000 0.297 151 A C -2.726 174.881 177.584 0.039 0.000 1.060 151 A CA -1.278 50.788 52.037 0.050 0.000 0.697 151 A CB 1.060 20.094 19.000 0.057 0.000 1.281 151 A HN 0.426 nan 8.150 nan 0.000 0.402 152 P HA 0.415 nan 4.420 nan 0.000 0.268 152 P C 0.974 178.289 177.300 0.026 0.000 1.205 152 P CA 1.707 64.829 63.100 0.038 0.000 0.771 152 P CB 0.750 32.470 31.700 0.033 0.000 0.858 153 G N 1.177 110.015 108.800 0.063 0.000 2.198 153 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.260 153 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.260 153 G C 0.013 174.788 174.900 -0.209 0.000 1.025 153 G CA 0.153 45.285 45.100 0.054 0.000 0.769 153 G HN 0.737 nan 8.290 nan 0.000 0.507 154 Q N -0.447 119.262 119.800 -0.152 0.000 2.333 154 Q HA 0.725 5.063 4.340 -0.003 0.000 0.265 154 Q C -0.322 175.560 176.000 -0.197 0.000 0.989 154 Q CA -1.175 54.446 55.803 -0.303 0.000 0.842 154 Q CB 0.788 29.477 28.738 -0.082 0.000 1.262 154 Q HN 0.835 nan 8.270 nan 0.000 0.451 155 F N -0.009 119.881 119.950 -0.101 0.000 2.713 155 F HA 0.790 5.315 4.527 -0.003 0.000 0.311 155 F C -0.955 174.744 175.800 -0.169 0.000 1.141 155 F CA -0.952 56.992 58.000 -0.094 0.000 0.939 155 F CB 1.196 40.149 39.000 -0.078 0.000 1.325 155 F HN 0.433 nan 8.300 nan 0.000 0.453 156 S N -0.632 115.182 115.700 0.190 0.000 2.973 156 S HA 0.897 5.365 4.470 -0.003 0.000 0.317 156 S C -1.186 173.466 174.600 0.086 0.000 1.196 156 S CA 0.110 58.370 58.200 0.101 0.000 0.894 156 S CB 1.511 64.727 63.200 0.026 0.000 1.292 156 S HN 1.488 nan 8.310 nan 0.000 0.614 157 T N -1.535 113.044 114.554 0.041 0.000 2.864 157 T HA 0.751 5.099 4.350 -0.003 0.000 0.299 157 T C 1.020 175.726 174.700 0.011 0.000 1.166 157 T CA -0.047 62.058 62.100 0.008 0.000 1.007 157 T CB 0.942 69.793 68.868 -0.028 0.000 1.219 157 T HN 0.925 nan 8.240 nan 0.000 0.506 158 A N 1.010 123.826 122.820 -0.006 0.000 1.883 158 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 158 A C 2.373 179.954 177.584 -0.005 0.000 1.186 158 A CA 2.015 54.054 52.037 0.005 0.000 0.624 158 A CB -0.954 18.037 19.000 -0.015 0.000 0.822 158 A HN 0.935 nan 8.150 nan 0.000 0.444 159 R N -0.580 119.899 120.500 -0.035 0.000 2.091 159 R HA -0.182 4.156 4.340 -0.003 0.000 0.238 159 R C 1.420 177.709 176.300 -0.018 0.000 1.136 159 R CA 1.945 58.023 56.100 -0.036 0.000 0.959 159 R CB -0.343 29.924 30.300 -0.056 0.000 0.856 159 R HN 0.466 nan 8.270 nan 0.000 0.437 160 D N -0.115 120.279 120.400 -0.010 0.000 2.144 160 D HA -0.138 4.500 4.640 -0.003 0.000 0.200 160 D C 1.874 178.186 176.300 0.021 0.000 0.978 160 D CA 0.971 54.971 54.000 0.000 0.000 0.833 160 D CB -0.043 40.758 40.800 0.002 0.000 0.961 160 D HN 0.200 nan 8.370 nan 0.000 0.470 161 M N 0.400 120.023 119.600 0.039 0.000 2.213 161 M HA -0.032 4.446 4.480 -0.003 0.000 0.263 161 M C 2.153 178.476 176.300 0.039 0.000 1.062 161 M CA 0.655 55.991 55.300 0.059 0.000 1.105 161 M CB -0.802 31.844 32.600 0.077 0.000 1.385 161 M HN -0.025 nan 8.290 nan 0.000 0.417 162 A N 0.267 123.102 122.820 0.026 0.000 1.898 162 A HA -0.088 4.230 4.320 -0.003 0.000 0.216 162 A C 2.246 179.832 177.584 0.004 0.000 1.181 162 A CA 1.043 53.092 52.037 0.020 0.000 0.620 162 A CB -0.802 18.206 19.000 0.014 0.000 0.819 162 A HN 0.450 nan 8.150 nan 0.000 0.442 163 L N -0.929 120.287 121.223 -0.011 0.000 2.042 163 L HA -0.190 4.149 4.340 -0.003 0.000 0.210 163 L C 2.573 179.418 176.870 -0.042 0.000 1.076 163 L CA 1.266 56.088 54.840 -0.031 0.000 0.749 163 L CB -0.572 41.464 42.059 -0.038 0.000 0.893 163 L HN 0.475 nan 8.230 nan 0.000 0.432 164 L N 0.261 121.462 121.223 -0.036 0.000 2.046 164 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 164 L C 2.344 179.184 176.870 -0.049 0.000 1.077 164 L CA 2.158 56.954 54.840 -0.073 0.000 0.747 164 L CB -1.146 40.901 42.059 -0.021 0.000 0.896 164 L HN 0.119 nan 8.230 nan 0.000 0.432 165 G N -0.749 108.044 108.800 -0.011 0.000 2.418 165 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.217 165 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.217 165 G C 1.707 176.591 174.900 -0.027 0.000 1.158 165 G CA 0.857 45.944 45.100 -0.022 0.000 0.771 165 G HN 0.466 nan 8.290 nan 0.000 0.545 166 K N 0.590 121.007 120.400 0.029 0.000 2.032 166 K HA -0.019 4.300 4.320 -0.003 0.000 0.209 166 K C 2.758 179.444 176.600 0.144 0.000 1.048 166 K CA 1.445 57.810 56.287 0.131 0.000 0.927 166 K CB -0.353 32.178 32.500 0.053 0.000 0.712 166 K HN 0.203 nan 8.250 nan 0.000 0.441 167 A N 1.167 124.022 122.820 0.058 0.000 1.933 167 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 167 A C 2.078 179.830 177.584 0.280 0.000 1.175 167 A CA 1.440 53.550 52.037 0.121 0.000 0.628 167 A CB -0.633 18.331 19.000 -0.061 0.000 0.814 167 A HN 0.415 nan 8.150 nan 0.000 0.444 168 L N 0.038 121.378 121.223 0.194 0.000 1.989 168 L HA -0.159 4.179 4.340 -0.003 0.000 0.211 168 L C 2.305 179.209 176.870 0.057 0.000 1.071 168 L CA 1.966 56.932 54.840 0.210 0.000 0.749 168 L CB -0.366 41.748 42.059 0.092 0.000 0.890 168 L HN 0.449 nan 8.230 nan 0.000 0.431 169 I N -1.038 119.456 120.570 -0.127 0.000 2.208 169 I HA -0.360 3.808 4.170 -0.003 0.000 0.245 169 I C 2.616 178.752 176.117 0.032 0.000 1.097 169 I CA 1.786 62.910 61.300 -0.294 0.000 1.363 169 I CB -0.692 36.933 38.000 -0.625 0.000 1.051 169 I HN 0.482 nan 8.210 nan 0.000 0.413 170 H N 0.749 119.905 119.070 0.144 0.000 2.343 170 H HA -0.115 4.439 4.556 -0.003 0.000 0.303 170 H C 1.409 176.797 175.328 0.099 0.000 1.068 170 H CA 1.730 57.892 56.048 0.191 0.000 1.359 170 H CB 0.272 30.131 29.762 0.161 0.000 1.402 170 H HN 0.276 nan 8.280 nan 0.000 0.515 171 D N 0.408 120.911 120.400 0.172 0.000 2.262 171 D HA -0.016 4.622 4.640 -0.003 0.000 0.212 171 D C 0.910 177.172 176.300 -0.062 0.000 0.964 171 D CA 0.891 54.944 54.000 0.087 0.000 0.875 171 D CB 0.541 41.455 40.800 0.190 0.000 0.996 171 D HN 0.308 nan 8.370 nan 0.000 0.497 172 V N -0.932 118.945 119.914 -0.060 0.000 2.361 172 V HA 0.314 4.432 4.120 -0.003 0.000 0.252 172 V C -2.172 173.923 176.094 0.001 0.000 0.986 172 V CA -1.276 60.971 62.300 -0.089 0.000 1.033 172 V CB 1.313 33.018 31.823 -0.196 0.000 1.282 172 V HN -0.183 nan 8.190 nan 0.000 0.514 173 P HA -0.119 nan 4.420 nan 0.000 0.220 173 P C 1.278 178.623 177.300 0.074 0.000 1.148 173 P CA 1.360 64.498 63.100 0.064 0.000 0.803 173 P CB 0.534 32.245 31.700 0.019 0.000 0.782 174 E N -0.143 120.074 120.200 0.028 0.000 2.150 174 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 174 E C 2.012 178.632 176.600 0.033 0.000 0.985 174 E CA 0.812 57.222 56.400 0.017 0.000 0.814 174 E CB -0.151 29.547 29.700 -0.004 0.000 0.752 174 E HN 0.256 nan 8.360 nan 0.000 0.466 175 E N 0.233 120.467 120.200 0.056 0.000 2.112 175 E HA -0.161 4.187 4.350 -0.003 0.000 0.190 175 E C 1.702 178.434 176.600 0.220 0.000 0.979 175 E CA 0.614 57.073 56.400 0.099 0.000 0.814 175 E CB -0.224 29.518 29.700 0.070 0.000 0.762 175 E HN 0.250 nan 8.360 nan 0.000 0.460 176 Y N 0.582 120.915 120.300 0.055 0.000 2.224 176 Y HA -0.111 4.438 4.550 -0.003 0.000 0.289 176 Y C 1.971 177.940 175.900 0.115 0.000 1.146 176 Y CA 1.551 59.666 58.100 0.025 0.000 1.182 176 Y CB -0.718 37.700 38.460 -0.069 0.000 0.983 176 Y HN 0.114 nan 8.280 nan 0.000 0.524 177 A N 0.234 123.021 122.820 -0.055 0.000 2.024 177 A HA -0.172 4.146 4.320 -0.003 0.000 0.220 177 A C 2.195 179.687 177.584 -0.154 0.000 1.164 177 A CA 1.885 53.835 52.037 -0.145 0.000 0.643 177 A CB -1.193 17.778 19.000 -0.048 0.000 0.806 177 A HN 0.581 nan 8.150 nan 0.000 0.451 178 I N -1.415 119.103 120.570 -0.087 0.000 2.676 178 I HA -0.166 4.002 4.170 -0.003 0.000 0.259 178 I C 1.795 177.789 176.117 -0.204 0.000 1.194 178 I CA 0.836 62.053 61.300 -0.139 0.000 1.473 178 I CB -0.433 37.474 38.000 -0.155 0.000 1.096 178 I HN 0.322 nan 8.210 nan 0.000 0.443 179 H N 0.629 119.537 119.070 -0.271 0.000 2.559 179 H HA -0.022 4.532 4.556 -0.003 0.000 0.273 179 H C 1.928 177.119 175.328 -0.229 0.000 1.000 179 H CA 0.819 56.730 56.048 -0.229 0.000 1.195 179 H CB -0.060 29.560 29.762 -0.237 0.000 1.368 179 H HN 0.180 nan 8.280 nan 0.000 0.592 180 K N 0.464 120.750 120.400 -0.191 0.000 2.366 180 K HA -0.008 4.310 4.320 -0.003 0.000 0.198 180 K C 0.002 176.492 176.600 -0.183 0.000 1.044 180 K CA 0.250 56.426 56.287 -0.185 0.000 0.973 180 K CB 0.355 32.740 32.500 -0.192 0.000 0.767 180 K HN 0.416 nan 8.250 nan 0.000 0.475 181 E N 0.937 121.042 120.200 -0.159 0.000 2.290 181 E HA 0.005 4.353 4.350 -0.003 0.000 0.277 181 E C 0.179 176.706 176.600 -0.121 0.000 1.035 181 E CA 0.040 56.360 56.400 -0.133 0.000 0.873 181 E CB 1.120 30.759 29.700 -0.102 0.000 1.029 181 E HN 0.062 nan 8.360 nan 0.000 0.419 182 K N 1.886 122.190 120.400 -0.159 0.000 2.305 182 K HA 0.002 4.320 4.320 -0.003 0.000 0.199 182 K C 0.153 176.817 176.600 0.106 0.000 1.047 182 K CA 0.790 56.977 56.287 -0.167 0.000 0.976 182 K CB 0.384 32.631 32.500 -0.422 0.000 0.765 182 K HN 0.415 nan 8.250 nan 0.000 0.474 183 E N -0.414 119.848 120.200 0.104 0.000 2.356 183 E HA 0.277 4.625 4.350 -0.003 0.000 0.275 183 E C -1.611 175.135 176.600 0.243 0.000 0.904 183 E CA -0.669 55.836 56.400 0.174 0.000 0.757 183 E CB 2.046 31.832 29.700 0.145 0.000 1.232 183 E HN -0.041 nan 8.360 nan 0.000 0.442 184 F N 0.686 120.672 119.950 0.059 0.000 2.573 184 F HA 0.372 4.898 4.527 -0.002 0.000 0.316 184 F C -0.994 174.862 175.800 0.093 0.000 1.148 184 F CA -0.361 57.673 58.000 0.057 0.000 0.940 184 F CB 1.851 40.872 39.000 0.035 0.000 1.214 184 F HN 0.169 nan 8.300 nan 0.000 0.448 185 T N 6.611 120.910 114.554 -0.425 0.000 2.771 185 T HA 0.470 4.818 4.350 -0.003 0.000 0.281 185 T C -1.641 172.680 174.700 -0.632 0.000 0.982 185 T CA -0.284 61.574 62.100 -0.403 0.000 0.978 185 T CB 1.095 69.864 68.868 -0.165 0.000 0.930 185 T HN 0.428 nan 8.240 nan 0.000 0.447 186 F N 3.582 123.167 119.950 -0.608 0.000 2.561 186 F HA 0.386 4.911 4.527 -0.003 0.000 0.313 186 F C -0.149 175.550 175.800 -0.169 0.000 1.126 186 F CA -1.031 56.718 58.000 -0.418 0.000 0.918 186 F CB 1.186 39.950 39.000 -0.393 0.000 1.199 186 F HN 0.522 nan 8.300 nan 0.000 0.444 187 N N 5.333 123.538 118.700 -0.826 0.000 2.707 187 N HA -0.268 4.470 4.740 -0.003 0.000 0.253 187 N C 0.126 175.484 175.510 -0.253 0.000 0.998 187 N CA 1.488 54.210 53.050 -0.547 0.000 0.751 187 N CB -0.639 37.511 38.487 -0.563 0.000 0.920 187 N HN 0.848 nan 8.380 nan 0.000 0.539 188 K N -2.940 117.336 120.400 -0.207 0.000 3.553 188 K HA -0.208 4.110 4.320 -0.003 0.000 0.303 188 K C -0.183 176.364 176.600 -0.088 0.000 1.327 188 K CA 1.213 57.422 56.287 -0.130 0.000 0.983 188 K CB -1.256 31.172 32.500 -0.120 0.000 1.275 188 K HN 0.493 nan 8.250 nan 0.000 0.453 189 I N 1.899 122.428 120.570 -0.068 0.000 2.330 189 I HA 0.215 4.383 4.170 -0.003 0.000 0.289 189 I C 0.379 176.489 176.117 -0.011 0.000 1.001 189 I CA -0.619 60.674 61.300 -0.010 0.000 1.193 189 I CB 1.386 39.422 38.000 0.060 0.000 1.345 189 I HN 0.057 nan 8.210 nan 0.000 0.461 190 R N 5.684 126.182 120.500 -0.003 0.000 2.297 190 R HA 0.417 4.755 4.340 -0.003 0.000 0.308 190 R C -0.851 175.485 176.300 0.060 0.000 1.029 190 R CA -0.285 55.819 56.100 0.008 0.000 0.929 190 R CB 1.010 31.321 30.300 0.018 0.000 1.046 190 R HN 0.582 nan 8.270 nan 0.000 0.461 191 Q N 4.676 124.532 119.800 0.093 0.000 2.356 191 Q HA 0.462 4.800 4.340 -0.003 0.000 0.270 191 Q C -2.423 173.675 176.000 0.164 0.000 1.058 191 Q CA -2.109 53.773 55.803 0.131 0.000 0.802 191 Q CB 2.913 31.742 28.738 0.151 0.000 1.303 191 Q HN 0.469 nan 8.270 nan 0.000 0.444 192 P HA 0.044 nan 4.420 nan 0.000 0.282 192 P C -0.853 176.587 177.300 0.233 0.000 1.249 192 P CA -0.520 62.711 63.100 0.219 0.000 0.806 192 P CB 0.750 32.548 31.700 0.164 0.000 0.984 193 N N 2.254 121.128 118.700 0.290 0.000 2.411 193 N HA -0.037 4.701 4.740 -0.003 0.000 0.265 193 N C 1.097 176.802 175.510 0.325 0.000 1.266 193 N CA 0.283 53.490 53.050 0.261 0.000 0.889 193 N CB 0.292 38.895 38.487 0.192 0.000 1.069 193 N HN 0.274 nan 8.380 nan 0.000 0.476 194 R N 1.791 122.436 120.500 0.242 0.000 2.316 194 R HA -0.048 4.290 4.340 -0.003 0.000 0.202 194 R C 0.108 176.600 176.300 0.320 0.000 1.029 194 R CA 0.144 56.387 56.100 0.239 0.000 1.018 194 R CB -0.111 30.324 30.300 0.224 0.000 0.888 194 R HN 0.445 nan 8.270 nan 0.000 0.471 195 N N 2.055 120.966 118.700 0.352 0.000 2.466 195 N HA -0.033 4.706 4.740 -0.003 0.000 0.263 195 N C 0.691 176.357 175.510 0.259 0.000 1.178 195 N CA 0.063 53.346 53.050 0.387 0.000 0.983 195 N CB 0.415 39.096 38.487 0.322 0.000 1.331 195 N HN -0.060 nan 8.380 nan 0.000 0.500 196 R N 2.583 122.897 120.500 -0.311 0.000 2.159 196 R HA -0.081 4.258 4.340 -0.003 0.000 0.237 196 R C 1.395 177.675 176.300 -0.034 0.000 1.131 196 R CA 0.679 56.539 56.100 -0.400 0.000 0.982 196 R CB -0.534 29.081 30.300 -1.143 0.000 0.868 196 R HN 0.597 nan 8.270 nan 0.000 0.453 197 L N 0.552 121.778 121.223 0.004 0.000 2.362 197 L HA -0.093 4.245 4.340 -0.003 0.000 0.219 197 L C 2.117 179.074 176.870 0.146 0.000 1.134 197 L CA 0.563 55.490 54.840 0.145 0.000 0.807 197 L CB -0.455 41.749 42.059 0.242 0.000 0.927 197 L HN 0.105 nan 8.230 nan 0.000 0.447 198 L N -1.504 119.801 121.223 0.137 0.000 2.265 198 L HA -0.198 4.140 4.340 -0.003 0.000 0.215 198 L C 1.988 178.768 176.870 -0.150 0.000 1.117 198 L CA 1.087 55.877 54.840 -0.083 0.000 0.782 198 L CB -0.400 41.454 42.059 -0.342 0.000 0.914 198 L HN 0.490 nan 8.230 nan 0.000 0.441 199 W N -0.491 120.786 121.300 -0.039 0.000 3.278 199 W HA 0.176 4.836 4.660 -0.000 0.000 0.308 199 W C 1.319 177.822 176.519 -0.026 0.000 1.253 199 W CA -0.304 57.019 57.345 -0.037 0.000 1.759 199 W CB 0.155 29.579 29.460 -0.059 0.000 1.093 199 W HN 0.001 nan 8.180 nan 0.000 0.648 200 S N 1.082 116.879 115.700 0.162 0.000 2.549 200 S HA 0.031 4.499 4.470 -0.003 0.000 0.283 200 S C 1.338 175.986 174.600 0.079 0.000 1.320 200 S CA 0.407 58.675 58.200 0.113 0.000 1.058 200 S CB 1.209 64.474 63.200 0.108 0.000 0.882 200 S HN 0.145 nan 8.310 nan 0.000 0.498 201 S N 3.858 119.599 115.700 0.068 0.000 2.478 201 S HA 0.025 4.493 4.470 -0.003 0.000 0.222 201 S C 1.307 175.930 174.600 0.038 0.000 1.008 201 S CA 0.264 58.491 58.200 0.045 0.000 0.928 201 S CB -0.501 62.723 63.200 0.041 0.000 0.781 201 S HN 0.854 nan 8.310 nan 0.000 0.518 202 N N 0.745 119.477 118.700 0.053 0.000 2.300 202 N HA 0.201 4.939 4.740 -0.003 0.000 0.179 202 N C -0.130 175.417 175.510 0.062 0.000 1.016 202 N CA 0.590 53.673 53.050 0.055 0.000 0.876 202 N CB 0.009 38.538 38.487 0.070 0.000 0.979 202 N HN 0.316 nan 8.380 nan 0.000 0.432 203 L N -0.020 121.251 121.223 0.080 0.000 2.341 203 L HA 0.267 4.605 4.340 -0.003 0.000 0.267 203 L C -0.306 176.602 176.870 0.062 0.000 1.009 203 L CA -0.692 54.206 54.840 0.096 0.000 0.819 203 L CB 2.134 44.298 42.059 0.174 0.000 1.323 203 L HN 0.010 nan 8.230 nan 0.000 0.425 204 N N 1.189 119.912 118.700 0.037 0.000 2.807 204 N HA 0.247 4.985 4.740 -0.003 0.000 0.259 204 N C -1.199 174.356 175.510 0.075 0.000 1.149 204 N CA -0.342 52.724 53.050 0.027 0.000 1.042 204 N CB 0.574 39.052 38.487 -0.015 0.000 1.367 204 N HN 0.242 nan 8.380 nan 0.000 0.516 205 V N 3.002 122.965 119.914 0.081 0.000 2.439 205 V HA 0.133 4.251 4.120 -0.003 0.000 0.282 205 V C 0.337 176.469 176.094 0.064 0.000 1.039 205 V CA -0.341 62.026 62.300 0.112 0.000 0.913 205 V CB 1.482 33.384 31.823 0.132 0.000 0.983 205 V HN 0.676 nan 8.190 nan 0.000 0.460 206 D N 2.211 122.665 120.400 0.090 0.000 2.563 206 D HA 0.425 5.063 4.640 -0.003 0.000 0.237 206 D C 0.234 176.531 176.300 -0.004 0.000 1.282 206 D CA 0.224 54.233 54.000 0.014 0.000 0.816 206 D CB 1.007 41.801 40.800 -0.010 0.000 1.066 206 D HN 0.688 nan 8.370 nan 0.000 0.501 207 G N -0.161 108.718 108.800 0.131 0.000 2.349 207 G HA2 0.406 4.364 3.960 -0.003 0.000 0.294 207 G HA3 0.406 4.364 3.960 -0.003 0.000 0.294 207 G C -0.127 174.911 174.900 0.229 0.000 1.380 207 G CA -0.171 45.044 45.100 0.191 0.000 0.811 207 G HN 0.182 nan 8.290 nan 0.000 0.519 208 M N -1.976 117.770 119.600 0.244 0.000 1.905 208 M HA 0.656 5.135 4.480 -0.003 0.000 0.222 208 M C -0.034 176.462 176.300 0.326 0.000 1.280 208 M CA 0.202 55.675 55.300 0.287 0.000 0.985 208 M CB 1.206 33.968 32.600 0.269 0.000 1.689 208 M HN 0.358 nan 8.290 nan 0.000 0.600 209 K N 1.917 122.466 120.400 0.248 0.000 2.557 209 K HA 0.411 4.729 4.320 -0.003 0.000 0.257 209 K C -1.188 175.524 176.600 0.187 0.000 0.933 209 K CA -0.181 56.241 56.287 0.225 0.000 0.820 209 K CB 2.006 34.634 32.500 0.212 0.000 1.330 209 K HN 0.367 nan 8.250 nan 0.000 0.432 210 T N -0.197 114.469 114.554 0.186 0.000 2.934 210 T HA 0.873 5.221 4.350 -0.003 0.000 0.283 210 T C 0.282 175.051 174.700 0.115 0.000 1.005 210 T CA -0.478 61.715 62.100 0.156 0.000 1.041 210 T CB 1.633 70.631 68.868 0.217 0.000 1.042 210 T HN 0.635 nan 8.240 nan 0.000 0.505 211 G N 0.093 108.941 108.800 0.080 0.000 2.677 211 G HA2 0.585 4.543 3.960 -0.003 0.000 0.291 211 G HA3 0.585 4.543 3.960 -0.003 0.000 0.291 211 G C -1.345 173.544 174.900 -0.019 0.000 1.435 211 G CA -0.898 44.229 45.100 0.046 0.000 0.826 211 G HN 0.826 nan 8.290 nan 0.000 0.491 212 T N 0.908 115.413 114.554 -0.083 0.000 2.840 212 T HA 0.576 4.924 4.350 -0.003 0.000 0.287 212 T C 0.517 175.115 174.700 -0.170 0.000 0.991 212 T CA -0.353 61.600 62.100 -0.245 0.000 0.964 212 T CB 1.275 69.886 68.868 -0.428 0.000 0.954 212 T HN 0.972 nan 8.240 nan 0.000 0.438 213 T N 0.426 114.887 114.554 -0.156 0.000 2.898 213 T HA 0.457 4.805 4.350 -0.003 0.000 0.301 213 T C 1.764 176.408 174.700 -0.092 0.000 1.049 213 T CA -0.248 61.804 62.100 -0.081 0.000 1.095 213 T CB 0.862 69.706 68.868 -0.041 0.000 0.976 213 T HN 0.593 nan 8.240 nan 0.000 0.539 214 A N 1.890 124.681 122.820 -0.048 0.000 2.076 214 A HA 0.153 4.471 4.320 -0.003 0.000 0.220 214 A C 2.224 179.787 177.584 -0.034 0.000 1.160 214 A CA 1.360 53.373 52.037 -0.038 0.000 0.653 214 A CB -1.256 17.734 19.000 -0.016 0.000 0.801 214 A HN 1.154 nan 8.150 nan 0.000 0.455 215 G N -2.328 106.455 108.800 -0.029 0.000 3.262 215 G HA2 0.406 4.365 3.960 -0.003 0.000 0.228 215 G HA3 0.406 4.365 3.960 -0.003 0.000 0.228 215 G C 0.821 175.709 174.900 -0.021 0.000 1.197 215 G CA 0.534 45.626 45.100 -0.014 0.000 0.819 215 G HN 1.581 nan 8.290 nan 0.000 0.531 216 A N -1.680 121.098 122.820 -0.070 0.000 2.905 216 A HA -0.009 4.309 4.320 -0.003 0.000 0.260 216 A C 1.136 178.682 177.584 -0.063 0.000 1.398 216 A CA 0.922 52.901 52.037 -0.097 0.000 0.840 216 A CB -1.617 17.398 19.000 0.026 0.000 1.059 216 A HN 1.582 nan 8.150 nan 0.000 0.647 217 G N -1.192 107.554 108.800 -0.090 0.000 2.338 217 G HA2 0.523 4.481 3.960 -0.003 0.000 0.298 217 G HA3 0.523 4.481 3.960 -0.003 0.000 0.298 217 G C -0.550 174.275 174.900 -0.125 0.000 1.140 217 G CA -0.414 44.681 45.100 -0.008 0.000 0.860 217 G HN 0.418 nan 8.290 nan 0.000 0.470 218 Y N 1.816 122.109 120.300 -0.011 0.000 2.328 218 Y HA 0.330 4.877 4.550 -0.004 0.000 0.337 218 Y C 0.467 176.337 175.900 -0.051 0.000 1.008 218 Y CA -0.778 57.300 58.100 -0.036 0.000 1.129 218 Y CB 1.490 39.908 38.460 -0.070 0.000 1.185 218 Y HN 0.376 nan 8.280 nan 0.000 0.476 219 N N 2.934 121.670 118.700 0.060 0.000 2.384 219 N HA 0.641 5.379 4.740 -0.003 0.000 0.301 219 N C -1.782 173.734 175.510 0.011 0.000 1.133 219 N CA -0.721 52.353 53.050 0.040 0.000 0.853 219 N CB 2.392 40.909 38.487 0.050 0.000 1.241 219 N HN 0.519 nan 8.380 nan 0.000 0.502 220 L N 0.509 121.742 121.223 0.016 0.000 2.526 220 L HA 0.475 4.813 4.340 -0.003 0.000 0.263 220 L C -1.723 175.194 176.870 0.078 0.000 0.943 220 L CA -0.625 54.233 54.840 0.030 0.000 0.859 220 L CB 1.837 43.859 42.059 -0.061 0.000 1.313 220 L HN 0.247 nan 8.230 nan 0.000 0.406 221 V N 4.460 124.440 119.914 0.111 0.000 2.370 221 V HA 0.916 5.035 4.120 -0.003 0.000 0.279 221 V C 0.325 176.507 176.094 0.147 0.000 1.029 221 V CA 0.063 62.433 62.300 0.118 0.000 0.870 221 V CB 0.958 32.848 31.823 0.112 0.000 0.984 221 V HN 0.969 nan 8.190 nan 0.000 0.451 222 A N 3.832 126.737 122.820 0.142 0.000 2.380 222 A HA 0.914 5.233 4.320 -0.003 0.000 0.315 222 A C -0.404 177.267 177.584 0.146 0.000 1.101 222 A CA -0.572 51.565 52.037 0.168 0.000 0.771 222 A CB 2.129 21.238 19.000 0.180 0.000 1.287 222 A HN 0.683 nan 8.150 nan 0.000 0.436 223 S N -0.760 115.044 115.700 0.172 0.000 2.541 223 S HA 0.822 5.290 4.470 -0.003 0.000 0.280 223 S C -0.696 174.013 174.600 0.183 0.000 1.112 223 S CA 0.230 58.520 58.200 0.149 0.000 0.925 223 S CB 1.511 64.779 63.200 0.115 0.000 1.067 223 S HN 2.049 nan 8.310 nan 0.000 0.479 224 A N 2.037 124.978 122.820 0.202 0.000 2.556 224 A HA 0.895 5.213 4.320 -0.003 0.000 0.294 224 A C -0.448 177.360 177.584 0.373 0.000 1.091 224 A CA -0.706 51.503 52.037 0.286 0.000 0.704 224 A CB 1.555 20.799 19.000 0.406 0.000 1.300 224 A HN 0.933 nan 8.150 nan 0.000 0.406 225 T N -0.984 113.716 114.554 0.244 0.000 2.908 225 T HA 0.752 5.101 4.350 -0.003 0.000 0.290 225 T C -0.705 173.879 174.700 -0.194 0.000 1.034 225 T CA -0.631 61.553 62.100 0.140 0.000 1.010 225 T CB 1.795 70.692 68.868 0.048 0.000 1.068 225 T HN 0.795 nan 8.240 nan 0.000 0.481 226 Q N 0.985 120.577 119.800 -0.346 0.000 2.309 226 Q HA 0.480 4.818 4.340 -0.003 0.000 0.254 226 Q C 0.585 176.457 176.000 -0.213 0.000 0.938 226 Q CA 0.089 55.585 55.803 -0.511 0.000 0.789 226 Q CB 0.950 28.982 28.738 -1.177 0.000 1.313 226 Q HN 1.396 nan 8.270 nan 0.000 0.438 227 G N 4.203 112.922 108.800 -0.136 0.000 2.611 227 G HA2 -0.413 3.545 3.960 -0.003 0.000 0.301 227 G HA3 -0.413 3.545 3.960 -0.003 0.000 0.301 227 G C 0.030 174.919 174.900 -0.018 0.000 1.233 227 G CA 0.754 45.817 45.100 -0.062 0.000 0.993 227 G HN 0.867 nan 8.290 nan 0.000 0.553 228 D N 0.146 120.554 120.400 0.012 0.000 2.325 228 D HA 0.413 5.051 4.640 -0.003 0.000 0.225 228 D C 1.014 177.366 176.300 0.087 0.000 1.096 228 D CA 0.284 54.309 54.000 0.043 0.000 0.844 228 D CB 0.223 41.046 40.800 0.038 0.000 0.925 228 D HN 0.534 nan 8.370 nan 0.000 0.513 229 M N 1.296 120.963 119.600 0.112 0.000 2.300 229 M HA 0.339 4.817 4.480 -0.003 0.000 0.348 229 M C -0.870 175.606 176.300 0.294 0.000 1.151 229 M CA -0.772 54.656 55.300 0.213 0.000 1.046 229 M CB 1.603 34.376 32.600 0.288 0.000 1.647 229 M HN -0.118 nan 8.290 nan 0.000 0.451 230 R N 5.269 125.931 120.500 0.270 0.000 2.513 230 R HA 0.652 4.990 4.340 -0.003 0.000 0.301 230 R C -2.089 174.317 176.300 0.177 0.000 0.968 230 R CA -0.569 55.671 56.100 0.233 0.000 0.872 230 R CB 1.369 31.704 30.300 0.059 0.000 1.177 230 R HN 0.824 nan 8.270 nan 0.000 0.444 231 L N 5.199 126.476 121.223 0.091 0.000 2.330 231 L HA 0.592 4.930 4.340 -0.003 0.000 0.271 231 L C -0.356 176.524 176.870 0.018 0.000 1.013 231 L CA -1.093 53.718 54.840 -0.048 0.000 0.816 231 L CB 2.055 43.907 42.059 -0.344 0.000 1.287 231 L HN 0.563 nan 8.230 nan 0.000 0.435 232 I N 1.235 121.820 120.570 0.025 0.000 2.436 232 I HA 0.329 4.497 4.170 -0.003 0.000 0.289 232 I C -0.233 175.913 176.117 0.047 0.000 1.010 232 I CA -0.165 61.161 61.300 0.044 0.000 1.098 232 I CB 2.095 40.125 38.000 0.051 0.000 1.266 232 I HN 0.608 nan 8.210 nan 0.000 0.434 233 S N 5.433 121.175 115.700 0.070 0.000 2.532 233 S HA 0.865 5.333 4.470 -0.003 0.000 0.301 233 S C -0.813 173.845 174.600 0.097 0.000 1.083 233 S CA -0.701 57.552 58.200 0.088 0.000 1.025 233 S CB 2.221 65.477 63.200 0.093 0.000 1.056 233 S HN 0.283 nan 8.310 nan 0.000 0.494 234 V N 1.886 121.867 119.914 0.111 0.000 2.638 234 V HA 0.636 4.754 4.120 -0.003 0.000 0.306 234 V C -0.925 175.255 176.094 0.143 0.000 1.052 234 V CA -0.652 61.714 62.300 0.108 0.000 0.885 234 V CB 1.815 33.692 31.823 0.090 0.000 0.999 234 V HN 0.861 nan 8.190 nan 0.000 0.424 235 V N 5.998 125.979 119.914 0.112 0.000 2.531 235 V HA 0.561 4.680 4.120 -0.003 0.000 0.301 235 V C -0.576 175.576 176.094 0.098 0.000 1.034 235 V CA -0.396 61.977 62.300 0.123 0.000 0.865 235 V CB 1.880 33.734 31.823 0.051 0.000 0.995 235 V HN 0.665 nan 8.190 nan 0.000 0.424 236 L N 3.470 124.767 121.223 0.124 0.000 2.365 236 L HA 0.735 5.073 4.340 -0.003 0.000 0.273 236 L C 1.034 177.963 176.870 0.098 0.000 1.000 236 L CA -0.473 54.424 54.840 0.095 0.000 0.819 236 L CB 1.926 44.035 42.059 0.083 0.000 1.284 236 L HN 0.875 nan 8.230 nan 0.000 0.418 237 G N 2.019 110.868 108.800 0.082 0.000 2.246 237 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.273 237 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.273 237 G C 0.312 175.272 174.900 0.101 0.000 1.055 237 G CA 0.212 45.364 45.100 0.085 0.000 0.851 237 G HN 0.925 nan 8.290 nan 0.000 0.500 238 A N -0.601 122.283 122.820 0.107 0.000 2.386 238 A HA 0.653 4.971 4.320 -0.003 0.000 0.248 238 A C 1.413 179.078 177.584 0.135 0.000 1.082 238 A CA 0.749 52.831 52.037 0.074 0.000 0.789 238 A CB 0.426 19.431 19.000 0.008 0.000 1.025 238 A HN 0.323 nan 8.150 nan 0.000 0.490 239 K N -0.449 119.987 120.400 0.059 0.000 2.228 239 K HA -0.003 4.315 4.320 -0.003 0.000 0.202 239 K C 0.624 177.236 176.600 0.019 0.000 1.051 239 K CA 1.592 57.928 56.287 0.082 0.000 0.960 239 K CB -0.010 32.507 32.500 0.028 0.000 0.743 239 K HN 0.944 nan 8.250 nan 0.000 0.458 240 T N -3.217 111.210 114.554 -0.211 0.000 2.883 240 T HA 0.137 4.485 4.350 -0.003 0.000 0.296 240 T C 0.492 174.674 174.700 -0.864 0.000 1.117 240 T CA -0.820 60.924 62.100 -0.593 0.000 1.006 240 T CB 1.970 70.662 68.868 -0.294 0.000 1.191 240 T HN -0.111 nan 8.240 nan 0.000 0.508 241 D N 0.365 120.107 120.400 -1.096 0.000 2.116 241 D HA -0.181 4.457 4.640 -0.003 0.000 0.193 241 D C 2.132 178.358 176.300 -0.123 0.000 0.998 241 D CA 1.733 55.425 54.000 -0.513 0.000 0.836 241 D CB 0.003 40.688 40.800 -0.192 0.000 0.951 241 D HN 0.618 nan 8.370 nan 0.000 0.449 242 R N -0.257 120.198 120.500 -0.075 0.000 2.083 242 R HA -0.120 4.218 4.340 -0.003 0.000 0.237 242 R C 2.446 178.755 176.300 0.015 0.000 1.137 242 R CA 1.483 57.608 56.100 0.041 0.000 0.951 242 R CB -0.358 29.937 30.300 -0.008 0.000 0.851 242 R HN 0.296 nan 8.270 nan 0.000 0.434 243 I N 0.696 121.216 120.570 -0.083 0.000 2.252 243 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 243 I C 2.691 178.750 176.117 -0.096 0.000 1.102 243 I CA 1.316 62.570 61.300 -0.077 0.000 1.385 243 I CB -0.344 37.601 38.000 -0.091 0.000 1.064 243 I HN 0.263 nan 8.210 nan 0.000 0.414 244 R N 1.190 121.585 120.500 -0.175 0.000 2.103 244 R HA -0.223 4.115 4.340 -0.003 0.000 0.242 244 R C 2.063 178.188 176.300 -0.292 0.000 1.142 244 R CA 2.045 57.991 56.100 -0.257 0.000 0.960 244 R CB -0.652 29.433 30.300 -0.359 0.000 0.858 244 R HN 0.168 nan 8.270 nan 0.000 0.439 245 F N 1.312 121.274 119.950 0.020 0.000 2.187 245 F HA 0.036 4.561 4.527 -0.003 0.000 0.295 245 F C 2.158 177.975 175.800 0.028 0.000 1.091 245 F CA 0.970 58.994 58.000 0.040 0.000 1.308 245 F CB -0.584 38.443 39.000 0.045 0.000 1.030 245 F HN 0.062 nan 8.300 nan 0.000 0.487 246 N N 0.286 119.083 118.700 0.161 0.000 2.120 246 N HA -0.137 4.601 4.740 -0.003 0.000 0.188 246 N C 1.739 177.271 175.510 0.036 0.000 1.024 246 N CA 1.178 54.282 53.050 0.090 0.000 0.852 246 N CB -0.413 38.102 38.487 0.047 0.000 1.003 246 N HN 0.171 nan 8.380 nan 0.000 0.424 247 E N 0.435 120.625 120.200 -0.018 0.000 2.150 247 E HA 0.002 4.350 4.350 -0.003 0.000 0.193 247 E C 1.907 178.482 176.600 -0.042 0.000 0.985 247 E CA 0.520 56.872 56.400 -0.080 0.000 0.814 247 E CB -0.293 29.318 29.700 -0.148 0.000 0.752 247 E HN 0.234 nan 8.360 nan 0.000 0.466 248 S N 0.844 116.554 115.700 0.017 0.000 2.371 248 S HA -0.152 4.316 4.470 -0.003 0.000 0.224 248 S C 1.983 176.645 174.600 0.104 0.000 1.029 248 S CA 1.224 59.462 58.200 0.063 0.000 0.978 248 S CB -0.055 63.204 63.200 0.098 0.000 0.833 248 S HN 0.365 nan 8.310 nan 0.000 0.466 249 E N 1.619 121.896 120.200 0.128 0.000 2.110 249 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 249 E C 2.114 178.793 176.600 0.133 0.000 0.988 249 E CA 1.037 57.525 56.400 0.145 0.000 0.804 249 E CB -0.062 29.724 29.700 0.145 0.000 0.745 249 E HN 0.243 nan 8.360 nan 0.000 0.458 250 K N 0.583 121.038 120.400 0.092 0.000 2.026 250 K HA -0.161 4.157 4.320 -0.003 0.000 0.208 250 K C 2.204 178.885 176.600 0.134 0.000 1.048 250 K CA 1.274 57.614 56.287 0.089 0.000 0.929 250 K CB -0.223 32.283 32.500 0.010 0.000 0.713 250 K HN 0.272 nan 8.250 nan 0.000 0.439 251 L N 0.904 122.178 121.223 0.084 0.000 2.027 251 L HA -0.188 4.150 4.340 -0.003 0.000 0.206 251 L C 2.543 179.545 176.870 0.219 0.000 1.074 251 L CA 0.925 55.841 54.840 0.127 0.000 0.745 251 L CB -0.335 41.759 42.059 0.057 0.000 0.898 251 L HN 0.179 nan 8.230 nan 0.000 0.433 252 L N -1.018 120.290 121.223 0.143 0.000 2.017 252 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 252 L C 2.608 179.560 176.870 0.137 0.000 1.073 252 L CA 1.611 56.489 54.840 0.064 0.000 0.745 252 L CB -0.979 41.151 42.059 0.118 0.000 0.894 252 L HN 0.253 nan 8.230 nan 0.000 0.432 253 T N -1.297 113.411 114.554 0.256 0.000 2.720 253 T HA -0.277 4.071 4.350 -0.003 0.000 0.268 253 T C 1.355 176.249 174.700 0.324 0.000 1.037 253 T CA 1.781 64.062 62.100 0.301 0.000 1.144 253 T CB -0.433 68.578 68.868 0.239 0.000 0.864 253 T HN 0.515 nan 8.240 nan 0.000 0.444 254 W N 1.786 123.193 121.300 0.178 0.000 2.358 254 W HA -0.010 4.648 4.660 -0.003 0.000 0.303 254 W C 2.435 179.164 176.519 0.351 0.000 1.208 254 W CA 1.165 58.682 57.345 0.287 0.000 1.274 254 W CB -0.777 28.830 29.460 0.245 0.000 1.138 254 W HN 0.238 nan 8.180 nan 0.000 0.515 255 G N -0.247 108.749 108.800 0.327 0.000 2.418 255 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.217 255 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.217 255 G C 1.319 176.250 174.900 0.051 0.000 1.158 255 G CA 1.041 46.209 45.100 0.113 0.000 0.771 255 G HN 0.244 nan 8.290 nan 0.000 0.545 256 F N 0.732 120.749 119.950 0.112 0.000 2.186 256 F HA 0.102 4.627 4.527 -0.003 0.000 0.299 256 F C 2.654 178.416 175.800 -0.065 0.000 1.090 256 F CA 1.034 59.059 58.000 0.041 0.000 1.307 256 F CB -0.407 38.616 39.000 0.038 0.000 1.019 256 F HN 0.095 nan 8.300 nan 0.000 0.489 257 R N -0.615 119.907 120.500 0.036 0.000 2.075 257 R HA -0.139 4.199 4.340 -0.003 0.000 0.232 257 R C 1.605 177.577 176.300 -0.546 0.000 1.126 257 R CA 1.750 57.676 56.100 -0.290 0.000 0.963 257 R CB -0.455 29.582 30.300 -0.437 0.000 0.858 257 R HN 0.210 nan 8.270 nan 0.000 0.435 258 F N -1.166 118.541 119.950 -0.404 0.000 2.749 258 F HA 0.328 4.853 4.527 -0.003 0.000 0.300 258 F C -0.199 175.036 175.800 -0.943 0.000 1.103 258 F CA -0.035 57.525 58.000 -0.735 0.000 1.342 258 F CB 0.561 38.875 39.000 -1.144 0.000 1.098 258 F HN -0.152 nan 8.300 nan 0.000 0.586 259 F N -0.083 119.812 119.950 -0.091 0.000 2.599 259 F HA 0.441 4.966 4.527 -0.003 0.000 0.311 259 F C -0.246 175.549 175.800 -0.009 0.000 1.076 259 F CA -1.350 56.616 58.000 -0.056 0.000 0.937 259 F CB 1.662 40.613 39.000 -0.083 0.000 1.282 259 F HN -0.178 nan 8.300 nan 0.000 0.460 260 E N -0.245 120.067 120.200 0.188 0.000 2.393 260 E HA 0.748 5.096 4.350 -0.003 0.000 0.273 260 E C -1.751 174.905 176.600 0.093 0.000 0.918 260 E CA -1.007 55.468 56.400 0.125 0.000 0.773 260 E CB 2.411 32.147 29.700 0.060 0.000 1.275 260 E HN 0.438 nan 8.360 nan 0.000 0.451 261 T N 0.964 115.559 114.554 0.068 0.000 2.841 261 T HA 0.565 4.913 4.350 -0.003 0.000 0.283 261 T C -0.589 174.108 174.700 -0.004 0.000 1.000 261 T CA -0.586 61.528 62.100 0.022 0.000 0.977 261 T CB 1.419 70.311 68.868 0.040 0.000 0.979 261 T HN 0.567 nan 8.240 nan 0.000 0.446 262 V N 0.183 120.063 119.914 -0.056 0.000 3.130 262 V HA 0.884 5.002 4.120 -0.003 0.000 0.310 262 V C -0.596 175.435 176.094 -0.105 0.000 1.158 262 V CA -0.943 61.319 62.300 -0.063 0.000 1.029 262 V CB 2.257 34.041 31.823 -0.064 0.000 1.057 262 V HN 0.777 nan 8.190 nan 0.000 0.436 263 T N 2.754 117.265 114.554 -0.070 0.000 3.241 263 T HA 0.439 4.787 4.350 -0.003 0.000 0.387 263 T C -2.125 172.550 174.700 -0.042 0.000 1.451 263 T CA -0.624 61.437 62.100 -0.066 0.000 1.363 263 T CB 1.087 69.939 68.868 -0.027 0.000 1.074 263 T HN 0.725 nan 8.240 nan 0.000 0.598 264 P HA 0.161 nan 4.420 nan 0.000 0.221 264 P C -0.020 177.270 177.300 -0.017 0.000 1.150 264 P CA 0.657 63.758 63.100 0.000 0.000 0.800 264 P CB 0.198 31.956 31.700 0.096 0.000 0.787 265 I N -0.668 119.896 120.570 -0.010 0.000 2.448 265 I HA 0.211 4.379 4.170 -0.003 0.000 0.281 265 I C 0.181 176.300 176.117 0.003 0.000 1.027 265 I CA -0.804 60.476 61.300 -0.032 0.000 1.111 265 I CB 1.827 39.773 38.000 -0.091 0.000 1.236 265 I HN -0.317 nan 8.210 nan 0.000 0.452 266 K N 6.125 126.531 120.400 0.009 0.000 2.168 266 K HA 0.397 4.715 4.320 -0.003 0.000 0.258 266 K C -2.392 174.224 176.600 0.026 0.000 1.010 266 K CA -1.512 54.785 56.287 0.017 0.000 0.929 266 K CB 0.485 32.996 32.500 0.019 0.000 0.998 266 K HN 0.163 nan 8.250 nan 0.000 0.479 267 P HA -0.037 nan 4.420 nan 0.000 0.269 267 P C -0.616 176.704 177.300 0.034 0.000 1.209 267 P CA 0.469 63.590 63.100 0.034 0.000 0.776 267 P CB 0.449 32.174 31.700 0.042 0.000 0.876 268 D N -1.754 118.667 120.400 0.035 0.000 2.265 268 D HA -0.160 4.478 4.640 -0.003 0.000 0.165 268 D C 0.327 176.647 176.300 0.033 0.000 1.190 268 D CA 1.908 55.927 54.000 0.032 0.000 1.121 268 D CB -1.525 39.292 40.800 0.028 0.000 1.158 268 D HN 0.544 nan 8.370 nan 0.000 0.481 269 A N 0.395 123.238 122.820 0.037 0.000 2.316 269 A HA 0.570 4.888 4.320 -0.003 0.000 0.284 269 A C 0.509 178.128 177.584 0.057 0.000 1.115 269 A CA 0.272 52.334 52.037 0.042 0.000 0.812 269 A CB 0.705 19.729 19.000 0.039 0.000 1.064 269 A HN 0.024 nan 8.150 nan 0.000 0.489 270 T N 2.165 116.753 114.554 0.058 0.000 2.832 270 T HA 0.273 4.621 4.350 -0.003 0.000 0.296 270 T C 0.723 175.509 174.700 0.143 0.000 0.968 270 T CA 0.053 62.195 62.100 0.070 0.000 1.107 270 T CB 0.392 69.279 68.868 0.031 0.000 0.916 270 T HN 0.552 nan 8.240 nan 0.000 0.517 271 F N 3.775 123.696 119.950 -0.049 0.000 2.222 271 F HA 0.278 4.803 4.527 -0.003 0.000 0.285 271 F C 0.630 176.355 175.800 -0.126 0.000 1.068 271 F CA 0.124 58.084 58.000 -0.067 0.000 1.265 271 F CB 0.511 39.469 39.000 -0.069 0.000 1.087 271 F HN 0.410 nan 8.300 nan 0.000 0.511 272 V N -0.898 118.845 119.914 -0.285 0.000 2.962 272 V HA 0.558 4.677 4.120 -0.003 0.000 0.313 272 V C -0.793 175.138 176.094 -0.272 0.000 1.099 272 V CA -0.525 61.494 62.300 -0.469 0.000 0.971 272 V CB 1.271 32.500 31.823 -0.991 0.000 1.028 272 V HN 0.035 nan 8.190 nan 0.000 0.430 273 T N 3.731 118.154 114.554 -0.218 0.000 2.824 273 T HA 0.655 5.003 4.350 -0.003 0.000 0.280 273 T C -0.769 173.840 174.700 -0.151 0.000 0.995 273 T CA -0.412 61.601 62.100 -0.145 0.000 1.009 273 T CB 1.347 70.157 68.868 -0.097 0.000 0.955 273 T HN 0.808 nan 8.240 nan 0.000 0.452 274 Q N 1.494 121.224 119.800 -0.118 0.000 2.413 274 Q HA 0.399 4.737 4.340 -0.003 0.000 0.276 274 Q C -0.297 175.657 176.000 -0.077 0.000 1.099 274 Q CA -0.869 54.879 55.803 -0.091 0.000 0.814 274 Q CB 2.685 31.378 28.738 -0.075 0.000 1.379 274 Q HN 0.587 nan 8.270 nan 0.000 0.436 275 R N 0.528 120.982 120.500 -0.078 0.000 2.643 275 R HA 0.353 4.691 4.340 -0.003 0.000 0.270 275 R C -0.723 175.508 176.300 -0.115 0.000 1.061 275 R CA -0.060 55.958 56.100 -0.136 0.000 1.107 275 R CB 0.583 30.771 30.300 -0.186 0.000 0.999 275 R HN 0.389 nan 8.270 nan 0.000 0.460 276 V N 5.251 125.060 119.914 -0.174 0.000 2.604 276 V HA 0.427 4.545 4.120 -0.003 0.000 0.305 276 V C -1.521 174.437 176.094 -0.226 0.000 1.043 276 V CA -0.861 61.382 62.300 -0.095 0.000 0.888 276 V CB 1.459 33.259 31.823 -0.038 0.000 0.995 276 V HN 0.795 nan 8.190 nan 0.000 0.429 277 W N 6.473 127.641 121.300 -0.219 0.000 2.390 277 W HA 0.665 5.323 4.660 -0.003 0.000 0.312 277 W C -0.002 176.342 176.519 -0.293 0.000 1.123 277 W CA -0.318 56.757 57.345 -0.451 0.000 1.202 277 W CB 0.796 29.773 29.460 -0.805 0.000 1.251 277 W HN 0.639 nan 8.180 nan 0.000 0.511 278 F N 0.393 120.446 119.950 0.171 0.000 2.965 278 F HA -0.156 4.370 4.527 -0.003 0.000 0.287 278 F C 0.759 176.600 175.800 0.067 0.000 0.790 278 F CA 0.331 58.404 58.000 0.123 0.000 1.279 278 F CB -1.864 37.223 39.000 0.145 0.000 1.409 278 F HN 0.393 nan 8.300 nan 0.000 0.446 279 G N 0.253 109.156 108.800 0.172 0.000 2.601 279 G HA2 0.526 4.484 3.960 -0.003 0.000 0.317 279 G HA3 0.526 4.484 3.960 -0.003 0.000 0.317 279 G C 0.410 175.346 174.900 0.061 0.000 1.246 279 G CA 0.074 45.232 45.100 0.098 0.000 1.012 279 G HN 0.129 nan 8.290 nan 0.000 0.494 280 D N -1.337 119.087 120.400 0.040 0.000 2.340 280 D HA 0.099 4.737 4.640 -0.003 0.000 0.220 280 D C 0.484 176.788 176.300 0.006 0.000 1.039 280 D CA 0.382 54.396 54.000 0.023 0.000 0.866 280 D CB 0.333 41.145 40.800 0.021 0.000 0.913 280 D HN 0.181 nan 8.370 nan 0.000 0.523 281 K N -0.825 119.574 120.400 -0.002 0.000 2.395 281 K HA 0.370 4.688 4.320 -0.003 0.000 0.247 281 K C 0.564 177.137 176.600 -0.045 0.000 0.973 281 K CA -0.435 55.839 56.287 -0.022 0.000 0.828 281 K CB 2.129 34.617 32.500 -0.019 0.000 1.272 281 K HN -0.104 nan 8.250 nan 0.000 0.439 282 S N 0.098 115.757 115.700 -0.068 0.000 2.524 282 S HA 0.156 4.624 4.470 -0.003 0.000 0.216 282 S C 0.059 174.582 174.600 -0.127 0.000 0.987 282 S CA 0.040 58.170 58.200 -0.116 0.000 0.909 282 S CB 0.083 63.208 63.200 -0.126 0.000 0.781 282 S HN 0.541 nan 8.310 nan 0.000 0.521 283 E N -0.089 120.058 120.200 -0.087 0.000 2.367 283 E HA 0.627 4.975 4.350 -0.003 0.000 0.273 283 E C -1.994 174.572 176.600 -0.056 0.000 0.903 283 E CA -0.818 55.533 56.400 -0.080 0.000 0.764 283 E CB 2.598 32.254 29.700 -0.075 0.000 1.252 283 E HN 0.074 nan 8.360 nan 0.000 0.446 284 V N 1.769 121.650 119.914 -0.055 0.000 2.789 284 V HA 0.357 4.475 4.120 -0.003 0.000 0.311 284 V C -1.346 174.718 176.094 -0.049 0.000 1.073 284 V CA -0.657 61.618 62.300 -0.041 0.000 0.921 284 V CB 2.025 33.831 31.823 -0.027 0.000 1.009 284 V HN 0.663 nan 8.190 nan 0.000 0.426 285 N N 5.671 124.349 118.700 -0.036 0.000 2.514 285 N HA 0.585 5.323 4.740 -0.003 0.000 0.277 285 N C -1.084 174.407 175.510 -0.031 0.000 1.126 285 N CA -0.361 52.667 53.050 -0.037 0.000 0.978 285 N CB 0.982 39.459 38.487 -0.016 0.000 1.106 285 N HN 0.510 nan 8.380 nan 0.000 0.461 286 L N 0.968 122.163 121.223 -0.047 0.000 2.354 286 L HA 0.763 5.102 4.340 -0.003 0.000 0.269 286 L C 0.583 177.471 176.870 0.030 0.000 1.005 286 L CA -0.712 54.110 54.840 -0.030 0.000 0.819 286 L CB 2.043 44.049 42.059 -0.089 0.000 1.311 286 L HN 0.656 nan 8.230 nan 0.000 0.423 287 G N 0.072 108.915 108.800 0.072 0.000 2.782 287 G HA2 0.567 4.525 3.960 -0.003 0.000 0.304 287 G HA3 0.567 4.525 3.960 -0.003 0.000 0.304 287 G C -0.325 174.647 174.900 0.120 0.000 1.315 287 G CA 0.267 45.442 45.100 0.126 0.000 0.791 287 G HN 0.599 nan 8.290 nan 0.000 0.519 288 A N -1.475 121.402 122.820 0.095 0.000 2.252 288 A HA 0.576 4.894 4.320 -0.003 0.000 0.213 288 A C 1.897 179.513 177.584 0.053 0.000 1.188 288 A CA 1.403 53.486 52.037 0.077 0.000 0.863 288 A CB -0.823 18.220 19.000 0.072 0.000 0.893 288 A HN 2.570 nan 8.150 nan 0.000 0.495 289 G N 0.403 109.231 108.800 0.046 0.000 2.660 289 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.321 289 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.321 289 G C 0.685 175.600 174.900 0.026 0.000 1.246 289 G CA 0.629 45.750 45.100 0.034 0.000 1.000 289 G HN 0.350 nan 8.290 nan 0.000 0.550 290 E N 1.197 121.404 120.200 0.011 0.000 2.478 290 E HA 0.288 4.636 4.350 -0.003 0.000 0.194 290 E C 2.082 178.663 176.600 -0.031 0.000 1.045 290 E CA 0.861 57.255 56.400 -0.010 0.000 0.868 290 E CB 0.166 29.841 29.700 -0.041 0.000 0.885 290 E HN 0.785 nan 8.360 nan 0.000 0.505 291 A N 0.612 123.428 122.820 -0.007 0.000 2.577 291 A HA 0.354 4.672 4.320 -0.003 0.000 0.280 291 A C 1.557 179.163 177.584 0.036 0.000 1.331 291 A CA 0.258 52.292 52.037 -0.004 0.000 0.935 291 A CB -0.050 18.957 19.000 0.012 0.000 1.082 291 A HN 0.152 nan 8.150 nan 0.000 0.525 292 G N -0.733 108.084 108.800 0.029 0.000 3.233 292 G HA2 0.304 4.262 3.960 -0.003 0.000 0.234 292 G HA3 0.304 4.262 3.960 -0.003 0.000 0.234 292 G C 0.347 175.238 174.900 -0.016 0.000 1.137 292 G CA 0.155 45.297 45.100 0.070 0.000 0.763 292 G HN 0.367 nan 8.290 nan 0.000 0.549 293 S N -0.562 115.094 115.700 -0.073 0.000 2.586 293 S HA 0.572 5.040 4.470 -0.003 0.000 0.274 293 S C -0.641 173.816 174.600 -0.240 0.000 1.281 293 S CA -0.416 57.697 58.200 -0.145 0.000 1.035 293 S CB 2.368 65.510 63.200 -0.097 0.000 0.962 293 S HN 0.141 nan 8.310 nan 0.000 0.512 294 V N 2.654 122.376 119.914 -0.320 0.000 2.888 294 V HA 0.620 4.738 4.120 -0.003 0.000 0.309 294 V C -0.885 175.092 176.094 -0.195 0.000 1.114 294 V CA -0.310 61.776 62.300 -0.356 0.000 0.940 294 V CB 2.442 33.800 31.823 -0.775 0.000 1.021 294 V HN 0.895 nan 8.190 nan 0.000 0.426 295 T N 7.775 122.261 114.554 -0.114 0.000 2.797 295 T HA 0.711 5.059 4.350 -0.003 0.000 0.279 295 T C -0.349 174.380 174.700 0.048 0.000 0.991 295 T CA -0.134 61.951 62.100 -0.026 0.000 0.979 295 T CB 0.884 69.725 68.868 -0.045 0.000 0.943 295 T HN 0.827 nan 8.240 nan 0.000 0.444 296 I N 0.190 120.834 120.570 0.123 0.000 3.074 296 I HA 0.705 4.873 4.170 -0.003 0.000 0.310 296 I C -3.124 173.107 176.117 0.190 0.000 1.153 296 I CA -3.656 57.733 61.300 0.148 0.000 0.993 296 I CB 2.144 40.172 38.000 0.047 0.000 1.237 296 I HN 0.250 nan 8.210 nan 0.000 0.443 297 P HA 0.070 nan 4.420 nan 0.000 0.265 297 P C -0.871 176.365 177.300 -0.105 0.000 1.193 297 P CA -0.002 62.999 63.100 -0.165 0.000 0.765 297 P CB 0.392 32.012 31.700 -0.134 0.000 0.823 298 R N 2.769 123.172 120.500 -0.161 0.000 2.522 298 R HA 0.276 4.614 4.340 -0.003 0.000 0.284 298 R C 1.245 177.496 176.300 -0.082 0.000 1.032 298 R CA 1.404 57.446 56.100 -0.097 0.000 1.049 298 R CB -0.735 29.485 30.300 -0.133 0.000 0.956 298 R HN 0.827 nan 8.270 nan 0.000 0.422 299 G N 2.709 111.479 108.800 -0.050 0.000 2.213 299 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.226 299 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.226 299 G C 0.541 175.427 174.900 -0.022 0.000 0.992 299 G CA -0.043 45.034 45.100 -0.038 0.000 0.632 299 G HN 0.586 nan 8.290 nan 0.000 0.511 300 Q N -0.352 119.438 119.800 -0.017 0.000 2.219 300 Q HA 0.339 4.677 4.340 -0.003 0.000 0.209 300 Q C 2.286 178.290 176.000 0.006 0.000 0.854 300 Q CA 0.184 55.986 55.803 -0.003 0.000 0.960 300 Q CB 0.456 29.195 28.738 0.002 0.000 1.116 300 Q HN 0.557 nan 8.270 nan 0.000 0.500 301 L N 2.299 123.523 121.223 0.001 0.000 2.081 301 L HA -0.227 4.111 4.340 -0.003 0.000 0.212 301 L C 2.115 178.993 176.870 0.012 0.000 1.080 301 L CA 2.065 56.907 54.840 0.004 0.000 0.754 301 L CB -0.361 41.697 42.059 -0.002 0.000 0.893 301 L HN 0.173 nan 8.230 nan 0.000 0.433 302 K N -1.878 118.528 120.400 0.010 0.000 2.360 302 K HA -0.110 4.208 4.320 -0.003 0.000 0.201 302 K C 1.033 177.646 176.600 0.022 0.000 1.046 302 K CA 1.502 57.798 56.287 0.014 0.000 0.945 302 K CB -0.391 32.114 32.500 0.009 0.000 0.750 302 K HN 0.371 nan 8.250 nan 0.000 0.464 303 N N 0.725 119.440 118.700 0.024 0.000 2.205 303 N HA 0.054 4.792 4.740 -0.003 0.000 0.201 303 N C -0.211 175.326 175.510 0.046 0.000 1.128 303 N CA -0.219 52.850 53.050 0.031 0.000 0.867 303 N CB 0.251 38.754 38.487 0.026 0.000 0.996 303 N HN 0.135 nan 8.380 nan 0.000 0.503 304 L N 2.143 123.396 121.223 0.050 0.000 2.513 304 L HA 0.076 4.414 4.340 -0.003 0.000 0.272 304 L C -0.094 176.837 176.870 0.101 0.000 1.187 304 L CA 0.529 55.416 54.840 0.079 0.000 0.895 304 L CB 0.329 42.429 42.059 0.068 0.000 1.147 304 L HN -0.165 nan 8.230 nan 0.000 0.483 305 K N 4.621 125.096 120.400 0.125 0.000 2.281 305 K HA 0.878 5.196 4.320 -0.003 0.000 0.242 305 K C -1.115 175.569 176.600 0.141 0.000 0.971 305 K CA -0.645 55.710 56.287 0.113 0.000 0.834 305 K CB 1.970 34.515 32.500 0.074 0.000 1.181 305 K HN 0.659 nan 8.250 nan 0.000 0.435 306 A N 0.563 123.430 122.820 0.078 0.000 2.475 306 A HA 0.715 5.033 4.320 -0.003 0.000 0.301 306 A C -0.802 176.793 177.584 0.020 0.000 1.059 306 A CA -0.547 51.454 52.037 -0.059 0.000 0.710 306 A CB 1.330 20.252 19.000 -0.131 0.000 1.288 306 A HN 0.760 nan 8.150 nan 0.000 0.408 307 S N 0.010 115.700 115.700 -0.016 0.000 2.618 307 S HA 0.868 5.336 4.470 -0.003 0.000 0.277 307 S C -0.991 173.719 174.600 0.183 0.000 1.138 307 S CA -0.593 57.656 58.200 0.081 0.000 0.844 307 S CB 1.222 64.392 63.200 -0.050 0.000 1.127 307 S HN 1.759 nan 8.310 nan 0.000 0.474 308 Y N -1.321 119.016 120.300 0.061 0.000 2.536 308 Y HA 0.872 5.420 4.550 -0.003 0.000 0.347 308 Y C -0.820 175.058 175.900 -0.037 0.000 1.000 308 Y CA -0.923 57.185 58.100 0.014 0.000 1.051 308 Y CB 1.611 39.996 38.460 -0.125 0.000 1.259 308 Y HN 0.652 nan 8.280 nan 0.000 0.468 309 T N 4.671 119.228 114.554 0.004 0.000 2.879 309 T HA 0.478 4.826 4.350 -0.003 0.000 0.290 309 T C -0.755 173.981 174.700 0.060 0.000 0.993 309 T CA -0.611 61.457 62.100 -0.053 0.000 0.975 309 T CB 0.842 69.681 68.868 -0.049 0.000 0.981 309 T HN 0.649 nan 8.240 nan 0.000 0.439 310 L N 2.718 123.979 121.223 0.064 0.000 2.305 310 L HA 0.293 4.632 4.340 -0.003 0.000 0.281 310 L C 1.876 178.762 176.870 0.026 0.000 1.085 310 L CA -0.414 54.467 54.840 0.068 0.000 0.813 310 L CB 0.769 42.877 42.059 0.082 0.000 1.157 310 L HN 0.719 nan 8.230 nan 0.000 0.436 311 T N 0.267 114.835 114.554 0.024 0.000 2.684 311 T HA -0.089 4.259 4.350 -0.003 0.000 0.267 311 T C 0.679 175.380 174.700 0.002 0.000 1.036 311 T CA 1.203 63.309 62.100 0.010 0.000 1.148 311 T CB -0.050 68.824 68.868 0.010 0.000 0.863 311 T HN 0.477 nan 8.240 nan 0.000 0.436 312 E N 0.064 120.266 120.200 0.004 0.000 2.232 312 E HA 0.290 4.638 4.350 -0.003 0.000 0.264 312 E C -1.793 174.803 176.600 -0.006 0.000 0.973 312 E CA -2.349 54.046 56.400 -0.009 0.000 0.849 312 E CB 0.841 30.532 29.700 -0.015 0.000 1.198 312 E HN 0.007 nan 8.360 nan 0.000 0.407 313 P HA -0.008 nan 4.420 nan 0.000 0.225 313 P C -0.145 177.153 177.300 -0.003 0.000 1.156 313 P CA 1.051 64.140 63.100 -0.018 0.000 0.787 313 P CB 0.579 32.253 31.700 -0.043 0.000 0.802 314 Q N -0.981 118.804 119.800 -0.026 0.000 2.484 314 Q HA 0.472 4.810 4.340 -0.003 0.000 0.285 314 Q C -1.122 174.903 176.000 0.041 0.000 1.097 314 Q CA -1.019 54.794 55.803 0.018 0.000 0.802 314 Q CB 1.605 30.219 28.738 -0.206 0.000 1.444 314 Q HN -0.113 nan 8.270 nan 0.000 0.429 315 L N 1.480 122.780 121.223 0.128 0.000 2.307 315 L HA 0.552 4.890 4.340 -0.003 0.000 0.284 315 L C -0.005 176.943 176.870 0.130 0.000 1.023 315 L CA 0.000 54.894 54.840 0.090 0.000 0.810 315 L CB 1.621 43.722 42.059 0.070 0.000 1.231 315 L HN 0.847 nan 8.230 nan 0.000 0.423 316 T N 0.802 115.398 114.554 0.071 0.000 2.861 316 T HA 0.879 5.227 4.350 -0.003 0.000 0.287 316 T C -0.033 174.724 174.700 0.095 0.000 1.003 316 T CA -0.630 61.521 62.100 0.085 0.000 0.977 316 T CB 1.612 70.508 68.868 0.047 0.000 0.996 316 T HN 0.753 nan 8.240 nan 0.000 0.448 317 A N 4.370 127.263 122.820 0.122 0.000 2.386 317 A HA 0.655 4.973 4.320 -0.003 0.000 0.246 317 A C -1.993 175.656 177.584 0.108 0.000 1.089 317 A CA -1.172 50.928 52.037 0.105 0.000 0.790 317 A CB -0.644 18.423 19.000 0.112 0.000 1.042 317 A HN 0.822 nan 8.150 nan 0.000 0.497 318 P HA 0.525 nan 4.420 nan 0.000 0.281 318 P C -1.190 176.137 177.300 0.045 0.000 1.249 318 P CA -0.197 62.937 63.100 0.058 0.000 0.810 318 P CB 0.868 32.596 31.700 0.046 0.000 1.008 319 L N 1.808 123.053 121.223 0.036 0.000 2.365 319 L HA 0.502 4.840 4.340 -0.003 0.000 0.273 319 L C 0.445 177.329 176.870 0.023 0.000 1.000 319 L CA -0.823 54.033 54.840 0.028 0.000 0.819 319 L CB 1.951 44.024 42.059 0.023 0.000 1.284 319 L HN 0.241 nan 8.230 nan 0.000 0.418 320 K N 2.431 122.844 120.400 0.021 0.000 2.206 320 K HA 0.359 4.677 4.320 -0.003 0.000 0.264 320 K C -0.654 175.957 176.600 0.017 0.000 0.967 320 K CA -0.999 55.299 56.287 0.018 0.000 0.844 320 K CB 2.047 34.558 32.500 0.018 0.000 1.099 320 K HN 0.351 nan 8.250 nan 0.000 0.441 321 K N 1.108 121.518 120.400 0.016 0.000 2.476 321 K HA -0.214 4.104 4.320 -0.003 0.000 0.273 321 K C 0.784 177.395 176.600 0.019 0.000 1.056 321 K CA 1.724 58.021 56.287 0.017 0.000 1.150 321 K CB -0.205 32.306 32.500 0.017 0.000 0.838 321 K HN 0.955 nan 8.250 nan 0.000 0.486 322 G N 2.554 111.366 108.800 0.020 0.000 2.213 322 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.236 322 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.236 322 G C 0.068 174.979 174.900 0.020 0.000 0.991 322 G CA 0.272 45.384 45.100 0.020 0.000 0.629 322 G HN 0.663 nan 8.290 nan 0.000 0.517 323 Q N 0.989 120.800 119.800 0.019 0.000 2.300 323 Q HA 0.428 4.766 4.340 -0.003 0.000 0.280 323 Q C 0.346 176.358 176.000 0.020 0.000 1.033 323 Q CA -0.142 55.672 55.803 0.018 0.000 0.903 323 Q CB 0.728 29.477 28.738 0.018 0.000 1.195 323 Q HN 0.301 nan 8.270 nan 0.000 0.386 324 V N 5.904 125.830 119.914 0.020 0.000 2.455 324 V HA 0.075 4.193 4.120 -0.003 0.000 0.273 324 V C 0.722 176.829 176.094 0.022 0.000 1.045 324 V CA 0.020 62.334 62.300 0.022 0.000 0.976 324 V CB 0.877 32.713 31.823 0.021 0.000 0.993 324 V HN 0.794 nan 8.190 nan 0.000 0.475 325 V N 1.610 121.539 119.914 0.025 0.000 3.252 325 V HA 0.874 4.992 4.120 -0.003 0.000 0.320 325 V C 0.487 176.600 176.094 0.032 0.000 1.459 325 V CA 0.610 62.924 62.300 0.024 0.000 1.095 325 V CB -0.047 31.788 31.823 0.019 0.000 0.997 325 V HN 1.102 nan 8.190 nan 0.000 0.469 326 G N 0.513 109.336 108.800 0.038 0.000 2.336 326 G HA2 0.485 4.443 3.960 -0.003 0.000 0.286 326 G HA3 0.485 4.443 3.960 -0.003 0.000 0.286 326 G C -0.645 174.288 174.900 0.054 0.000 1.269 326 G CA 0.290 45.419 45.100 0.048 0.000 0.873 326 G HN 0.990 nan 8.290 nan 0.000 0.494 327 T N -1.730 112.862 114.554 0.064 0.000 2.907 327 T HA 0.765 5.113 4.350 -0.003 0.000 0.292 327 T C -0.580 174.172 174.700 0.087 0.000 1.043 327 T CA -0.645 61.490 62.100 0.058 0.000 1.003 327 T CB 1.877 70.764 68.868 0.031 0.000 1.084 327 T HN 0.641 nan 8.240 nan 0.000 0.483 328 I N 1.844 122.450 120.570 0.060 0.000 2.392 328 I HA 0.433 4.601 4.170 -0.003 0.000 0.295 328 I C -0.403 175.617 176.117 -0.162 0.000 0.985 328 I CA -0.633 60.662 61.300 -0.007 0.000 1.221 328 I CB 1.343 39.318 38.000 -0.042 0.000 1.366 328 I HN 0.640 nan 8.210 nan 0.000 0.467 329 D N 6.179 126.418 120.400 -0.269 0.000 2.649 329 D HA 0.390 5.028 4.640 -0.003 0.000 0.249 329 D C -1.096 174.973 176.300 -0.385 0.000 1.112 329 D CA -0.253 53.621 54.000 -0.211 0.000 0.850 329 D CB 2.306 43.059 40.800 -0.078 0.000 1.399 329 D HN 0.127 nan 8.370 nan 0.000 0.503 330 F N 1.336 121.303 119.950 0.028 0.000 2.443 330 F HA 0.350 4.875 4.527 -0.003 0.000 0.335 330 F C 0.506 176.319 175.800 0.022 0.000 1.104 330 F CA -0.605 57.406 58.000 0.018 0.000 1.013 330 F CB 1.617 40.621 39.000 0.006 0.000 1.136 330 F HN 0.015 nan 8.300 nan 0.000 0.470 331 Q N 2.524 122.436 119.800 0.188 0.000 2.413 331 Q HA 0.777 5.115 4.340 -0.003 0.000 0.276 331 Q C -1.789 174.275 176.000 0.108 0.000 1.099 331 Q CA -0.904 54.968 55.803 0.116 0.000 0.814 331 Q CB 3.035 31.813 28.738 0.067 0.000 1.379 331 Q HN 0.489 nan 8.270 nan 0.000 0.436 332 L N 2.435 123.706 121.223 0.080 0.000 2.505 332 L HA 0.510 4.848 4.340 -0.003 0.000 0.266 332 L C -0.731 176.168 176.870 0.048 0.000 0.954 332 L CA 0.067 54.946 54.840 0.064 0.000 0.852 332 L CB 1.456 43.553 42.059 0.064 0.000 1.282 332 L HN 0.731 nan 8.230 nan 0.000 0.403 333 N N 2.532 121.256 118.700 0.039 0.000 1.156 333 N HA -0.290 4.449 4.740 -0.003 0.000 0.125 333 N C 1.040 176.569 175.510 0.031 0.000 0.726 333 N CA 1.949 55.018 53.050 0.031 0.000 0.887 333 N CB -1.286 37.218 38.487 0.028 0.000 1.163 333 N HN 0.864 nan 8.380 nan 0.000 0.564 334 G N 1.268 110.084 108.800 0.027 0.000 2.402 334 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.216 334 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.216 334 G C 0.399 175.316 174.900 0.028 0.000 1.162 334 G CA 1.765 46.880 45.100 0.025 0.000 0.777 334 G HN 0.725 nan 8.290 nan 0.000 0.539 335 K N -0.249 120.172 120.400 0.035 0.000 2.281 335 K HA 0.613 4.931 4.320 -0.003 0.000 0.242 335 K C -0.851 175.778 176.600 0.048 0.000 0.971 335 K CA -0.692 55.616 56.287 0.036 0.000 0.834 335 K CB 1.929 34.450 32.500 0.034 0.000 1.181 335 K HN -0.072 nan 8.250 nan 0.000 0.435 336 S N 1.395 117.122 115.700 0.045 0.000 2.498 336 S HA 0.115 4.583 4.470 -0.003 0.000 0.281 336 S C 0.855 175.498 174.600 0.071 0.000 1.265 336 S CA -0.783 57.452 58.200 0.059 0.000 1.071 336 S CB -0.338 62.887 63.200 0.042 0.000 0.894 336 S HN 0.687 nan 8.310 nan 0.000 0.491 337 I N 1.073 121.703 120.570 0.101 0.000 4.070 337 I HA 0.592 4.760 4.170 -0.003 0.000 0.328 337 I C 0.149 176.329 176.117 0.105 0.000 1.298 337 I CA -0.298 61.059 61.300 0.095 0.000 1.173 337 I CB 0.228 38.286 38.000 0.097 0.000 1.051 337 I HN 0.454 nan 8.210 nan 0.000 0.409 338 E N 1.262 121.555 120.200 0.155 0.000 2.388 338 E HA 0.332 4.680 4.350 -0.003 0.000 0.289 338 E C -1.418 175.300 176.600 0.196 0.000 0.944 338 E CA -0.442 56.061 56.400 0.172 0.000 0.792 338 E CB 1.872 31.686 29.700 0.190 0.000 1.239 338 E HN 0.291 nan 8.360 nan 0.000 0.412 339 Q N 3.640 123.515 119.800 0.125 0.000 2.333 339 Q HA 0.543 4.881 4.340 -0.003 0.000 0.267 339 Q C -1.015 175.041 176.000 0.093 0.000 1.012 339 Q CA -0.864 54.992 55.803 0.088 0.000 0.824 339 Q CB 1.023 29.790 28.738 0.048 0.000 1.290 339 Q HN 0.372 nan 8.270 nan 0.000 0.449 340 R N 3.137 123.691 120.500 0.090 0.000 2.854 340 R HA 0.563 4.901 4.340 -0.003 0.000 0.271 340 R C -2.697 173.640 176.300 0.060 0.000 0.994 340 R CA -2.332 53.818 56.100 0.084 0.000 0.945 340 R CB 1.044 31.421 30.300 0.128 0.000 1.194 340 R HN 0.549 nan 8.270 nan 0.000 0.476 341 P HA 0.067 nan 4.420 nan 0.000 0.268 341 P C -0.613 176.726 177.300 0.065 0.000 1.205 341 P CA -0.377 62.752 63.100 0.048 0.000 0.771 341 P CB 0.441 32.162 31.700 0.035 0.000 0.858 342 L N 5.631 126.896 121.223 0.069 0.000 2.257 342 L HA 0.468 4.806 4.340 -0.003 0.000 0.290 342 L C -0.377 176.526 176.870 0.055 0.000 1.044 342 L CA -0.316 54.575 54.840 0.085 0.000 0.810 342 L CB -0.340 41.775 42.059 0.094 0.000 1.193 342 L HN 0.261 nan 8.230 nan 0.000 0.425 343 I N 2.765 123.367 120.570 0.053 0.000 2.603 343 I HA 0.579 4.747 4.170 -0.003 0.000 0.300 343 I C -0.550 175.583 176.117 0.026 0.000 1.017 343 I CA -1.175 60.147 61.300 0.036 0.000 1.098 343 I CB 1.916 39.937 38.000 0.034 0.000 1.279 343 I HN 0.174 nan 8.210 nan 0.000 0.437 344 V N 6.183 126.108 119.914 0.018 0.000 2.585 344 V HA 0.023 4.142 4.120 -0.003 0.000 0.296 344 V C 1.173 177.276 176.094 0.015 0.000 1.035 344 V CA 0.016 62.323 62.300 0.012 0.000 1.084 344 V CB 1.086 32.916 31.823 0.012 0.000 0.953 344 V HN 0.779 nan 8.190 nan 0.000 0.483 345 M N 3.363 122.970 119.600 0.011 0.000 2.465 345 M HA 0.241 4.720 4.480 -0.003 0.000 0.249 345 M C 0.569 176.877 176.300 0.012 0.000 1.130 345 M CA 0.574 55.883 55.300 0.015 0.000 1.067 345 M CB -0.418 32.192 32.600 0.017 0.000 1.394 345 M HN 0.886 nan 8.290 nan 0.000 0.483 346 E N -0.074 120.131 120.200 0.008 0.000 2.366 346 E HA 0.398 4.747 4.350 -0.003 0.000 0.278 346 E C -1.341 175.264 176.600 0.008 0.000 0.923 346 E CA -0.741 55.664 56.400 0.007 0.000 0.761 346 E CB 0.864 30.565 29.700 0.003 0.000 1.231 346 E HN 0.054 nan 8.360 nan 0.000 0.443 347 N N 0.475 119.181 118.700 0.010 0.000 2.518 347 N HA 0.293 5.031 4.740 -0.003 0.000 0.266 347 N C -1.121 174.395 175.510 0.011 0.000 1.196 347 N CA -0.161 52.897 53.050 0.012 0.000 0.947 347 N CB 1.253 39.748 38.487 0.014 0.000 1.098 347 N HN 0.215 nan 8.380 nan 0.000 0.450 348 V N 2.171 122.094 119.914 0.015 0.000 2.409 348 V HA 0.163 4.281 4.120 -0.003 0.000 0.290 348 V C -0.184 175.926 176.094 0.028 0.000 1.017 348 V CA -0.846 61.464 62.300 0.017 0.000 0.841 348 V CB 1.114 32.946 31.823 0.015 0.000 1.003 348 V HN 0.612 nan 8.190 nan 0.000 0.426 349 E N 2.862 123.079 120.200 0.027 0.000 2.392 349 E HA 0.226 4.574 4.350 -0.003 0.000 0.259 349 E C 0.099 176.729 176.600 0.049 0.000 1.108 349 E CA -0.389 56.031 56.400 0.034 0.000 0.916 349 E CB 1.079 30.795 29.700 0.027 0.000 0.989 349 E HN 0.642 nan 8.360 nan 0.000 0.432 350 E N 0.564 120.798 120.200 0.057 0.000 2.534 350 E HA 0.058 4.406 4.350 -0.003 0.000 0.264 350 E C 0.534 177.172 176.600 0.064 0.000 0.981 350 E CA 0.163 56.607 56.400 0.075 0.000 0.948 350 E CB 0.322 30.061 29.700 0.064 0.000 0.934 350 E HN 0.511 nan 8.360 nan 0.000 0.459 351 G N 1.492 110.343 108.800 0.085 0.000 2.636 351 G HA2 0.426 4.384 3.960 -0.003 0.000 0.246 351 G HA3 0.426 4.384 3.960 -0.003 0.000 0.246 351 G C 0.410 175.332 174.900 0.037 0.000 1.216 351 G CA 0.029 45.167 45.100 0.064 0.000 0.854 351 G HN 0.767 nan 8.290 nan 0.000 0.572 352 G N 0.000 108.815 108.800 0.025 0.000 5.446 352 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 352 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 352 G CA 0.000 45.107 45.100 0.011 0.000 0.502 352 G HN 0.000 nan 8.290 nan 0.000 0.925