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 1rek_1_A DATA FIRST_RESID 13 DATA SEQUENCE ESVKEFLAKA KEDFLKKWET PSQNTAQLDQ FDRIKTLGTG SFGRVMLVKH DATA SEQUENCE KESGNHYAMK ILDKQKVVKL KQIEHTLNEK RILQAVNFPF LVKLEFSFKD DATA SEQUENCE NSNLYMVMEY VAGGEMFSHL RRIGRFSEPH ARFYAAQIVL TFEYLHSLDL DATA SEQUENCE IYRDLKPENL LIDQQGYIQV TDFGFAKRVK GRTWXLCGTP EYLAPEIILS DATA SEQUENCE KGYNKAVDWW ALGVLIYEMA AGYPPFFADQ PIQIYEKIVS GKVRFPSHFS DATA SEQUENCE SDLKDLLRNL LQVDLTKRFG NLKNGVNDIK NHKWFATTDW IAIYQRKVEA DATA SEQUENCE PFIPKFKGPG DTSNFDDYEE EEIRVXINEK CGKEFTEF 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.600 176.600 -0.000 0.000 1.382 13 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 13 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 14 S N -0.756 114.946 115.700 0.004 0.000 2.500 14 S HA 0.300 4.772 4.470 0.004 0.000 0.239 14 S C 2.269 176.888 174.600 0.032 0.000 0.989 14 S CA 2.731 60.941 58.200 0.017 0.000 0.951 14 S CB -1.134 62.075 63.200 0.016 0.000 0.759 14 S HN 2.003 nan 8.310 nan 0.000 0.523 15 V N 0.325 120.249 119.914 0.016 0.000 2.867 15 V HA 0.004 4.126 4.120 0.004 0.000 0.260 15 V C 2.648 178.811 176.094 0.115 0.000 1.099 15 V CA 2.602 64.923 62.300 0.035 0.000 1.122 15 V CB -1.701 30.108 31.823 -0.023 0.000 0.708 15 V HN 0.633 nan 8.190 nan 0.000 0.490 16 K N 0.359 120.803 120.400 0.073 0.000 2.147 16 K HA -0.191 4.131 4.320 0.004 0.000 0.205 16 K C 2.049 178.696 176.600 0.077 0.000 1.049 16 K CA 1.655 57.983 56.287 0.068 0.000 0.936 16 K CB -0.599 31.921 32.500 0.034 0.000 0.722 16 K HN 0.889 nan 8.250 nan 0.000 0.446 17 E N -0.915 119.336 120.200 0.085 0.000 2.038 17 E HA -0.197 4.155 4.350 0.004 0.000 0.195 17 E C 1.949 178.607 176.600 0.097 0.000 1.000 17 E CA 1.488 57.935 56.400 0.078 0.000 0.803 17 E CB -0.305 29.442 29.700 0.078 0.000 0.750 17 E HN 0.588 nan 8.360 nan 0.000 0.448 18 F N 1.633 121.593 119.950 0.017 0.000 2.069 18 F HA -0.199 4.330 4.527 0.003 0.000 0.298 18 F C 2.022 177.860 175.800 0.063 0.000 1.113 18 F CA 1.690 59.711 58.000 0.034 0.000 1.214 18 F CB -0.256 38.743 39.000 -0.001 0.000 0.978 18 F HN 0.018 nan 8.300 nan 0.000 0.474 19 L N -0.115 121.160 121.223 0.087 0.000 2.191 19 L HA -0.172 4.170 4.340 0.004 0.000 0.212 19 L C 2.760 179.587 176.870 -0.072 0.000 1.103 19 L CA 0.945 55.785 54.840 0.001 0.000 0.769 19 L CB -1.258 40.858 42.059 0.095 0.000 0.908 19 L HN 0.307 nan 8.230 nan 0.000 0.438 20 A N 0.735 123.531 122.820 -0.039 0.000 1.898 20 A HA -0.200 4.122 4.320 0.004 0.000 0.216 20 A C 2.694 180.248 177.584 -0.049 0.000 1.181 20 A CA 2.183 54.201 52.037 -0.032 0.000 0.620 20 A CB -0.615 18.381 19.000 -0.005 0.000 0.819 20 A HN 0.335 nan 8.150 nan 0.000 0.442 21 K N -0.442 119.908 120.400 -0.083 0.000 2.057 21 K HA 0.203 4.525 4.320 0.004 0.000 0.207 21 K C 2.337 178.868 176.600 -0.115 0.000 1.049 21 K CA 1.884 58.114 56.287 -0.094 0.000 0.931 21 K CB -1.335 31.093 32.500 -0.120 0.000 0.714 21 K HN 0.881 nan 8.250 nan 0.000 0.440 22 A N 0.762 123.453 122.820 -0.214 0.000 1.968 22 A HA -0.041 4.282 4.320 0.004 0.000 0.217 22 A C 2.327 179.903 177.584 -0.014 0.000 1.169 22 A CA 2.075 54.041 52.037 -0.117 0.000 0.638 22 A CB -0.243 18.659 19.000 -0.164 0.000 0.812 22 A HN 0.510 nan 8.150 nan 0.000 0.446 23 K N -0.141 120.230 120.400 -0.048 0.000 2.097 23 K HA -0.049 4.274 4.320 0.004 0.000 0.205 23 K C 2.192 178.840 176.600 0.081 0.000 1.050 23 K CA 1.770 58.058 56.287 0.002 0.000 0.938 23 K CB -0.319 32.162 32.500 -0.031 0.000 0.718 23 K HN 0.497 nan 8.250 nan 0.000 0.442 24 E N 0.875 121.101 120.200 0.043 0.000 2.047 24 E HA -0.197 4.156 4.350 0.004 0.000 0.191 24 E C 1.729 178.373 176.600 0.072 0.000 0.987 24 E CA 1.915 58.344 56.400 0.049 0.000 0.799 24 E CB -0.912 28.802 29.700 0.024 0.000 0.752 24 E HN 0.488 nan 8.360 nan 0.000 0.449 25 D N -1.027 119.422 120.400 0.083 0.000 2.144 25 D HA -0.010 4.632 4.640 0.004 0.000 0.200 25 D C 1.623 178.011 176.300 0.147 0.000 0.978 25 D CA 1.139 55.199 54.000 0.101 0.000 0.833 25 D CB -0.311 40.550 40.800 0.101 0.000 0.961 25 D HN 0.457 nan 8.370 nan 0.000 0.470 26 F N 1.317 121.293 119.950 0.045 0.000 2.084 26 F HA -0.101 4.428 4.527 0.003 0.000 0.296 26 F C 2.400 178.271 175.800 0.118 0.000 1.111 26 F CA 1.499 59.539 58.000 0.067 0.000 1.224 26 F CB -0.686 38.301 39.000 -0.022 0.000 0.991 26 F HN 0.025 nan 8.300 nan 0.000 0.471 27 L N 0.668 121.948 121.223 0.096 0.000 2.131 27 L HA -0.090 4.252 4.340 0.004 0.000 0.210 27 L C 2.515 179.405 176.870 0.033 0.000 1.092 27 L CA 2.834 57.703 54.840 0.049 0.000 0.759 27 L CB -2.546 39.585 42.059 0.119 0.000 0.903 27 L HN 0.416 nan 8.230 nan 0.000 0.435 28 K N -0.014 120.401 120.400 0.025 0.000 2.097 28 K HA -0.176 4.146 4.320 0.004 0.000 0.205 28 K C 2.376 178.962 176.600 -0.022 0.000 1.050 28 K CA 1.649 57.941 56.287 0.009 0.000 0.938 28 K CB -0.692 31.819 32.500 0.017 0.000 0.718 28 K HN 0.795 nan 8.250 nan 0.000 0.442 29 K N -1.383 118.993 120.400 -0.039 0.000 2.167 29 K HA -0.019 4.303 4.320 0.004 0.000 0.203 29 K C 2.072 178.595 176.600 -0.128 0.000 1.052 29 K CA 0.808 57.055 56.287 -0.068 0.000 0.956 29 K CB -0.081 32.396 32.500 -0.038 0.000 0.735 29 K HN 0.646 nan 8.250 nan 0.000 0.451 30 W N 2.223 123.272 121.300 -0.419 0.000 2.381 30 W HA -0.244 4.418 4.660 0.003 0.000 0.301 30 W C 1.948 178.323 176.519 -0.240 0.000 1.205 30 W CA 2.304 59.367 57.345 -0.470 0.000 1.285 30 W CB 0.094 29.051 29.460 -0.838 0.000 1.133 30 W HN 0.169 nan 8.180 nan 0.000 0.521 31 E N 0.108 120.229 120.200 -0.131 0.000 2.112 31 E HA -0.083 4.269 4.350 0.004 0.000 0.190 31 E C 0.850 177.356 176.600 -0.156 0.000 0.979 31 E CA 1.505 57.821 56.400 -0.140 0.000 0.814 31 E CB -0.924 28.768 29.700 -0.013 0.000 0.762 31 E HN 0.154 nan 8.360 nan 0.000 0.460 32 T N 2.672 117.152 114.554 -0.123 0.000 3.331 32 T HA 0.452 4.804 4.350 0.004 0.000 0.381 32 T C -2.681 171.951 174.700 -0.113 0.000 1.656 32 T CA -1.188 60.851 62.100 -0.102 0.000 1.453 32 T CB 1.224 70.058 68.868 -0.057 0.000 1.066 32 T HN 0.110 nan 8.240 nan 0.000 0.655 33 P HA 0.209 nan 4.420 nan 0.000 0.269 33 P C -0.165 177.078 177.300 -0.095 0.000 1.209 33 P CA -0.223 62.785 63.100 -0.154 0.000 0.776 33 P CB 0.479 32.047 31.700 -0.221 0.000 0.876 34 S N 2.193 117.847 115.700 -0.076 0.000 2.488 34 S HA 0.132 4.604 4.470 0.004 0.000 0.278 34 S C -0.033 174.548 174.600 -0.032 0.000 1.259 34 S CA -0.219 57.961 58.200 -0.034 0.000 1.061 34 S CB -0.289 62.903 63.200 -0.014 0.000 0.910 34 S HN 0.350 nan 8.310 nan 0.000 0.491 35 Q N 2.079 121.882 119.800 0.006 0.000 2.342 35 Q HA 0.349 4.691 4.340 0.004 0.000 0.267 35 Q C -0.153 175.910 176.000 0.105 0.000 1.038 35 Q CA -0.696 55.134 55.803 0.045 0.000 0.832 35 Q CB 1.127 29.892 28.738 0.045 0.000 1.323 35 Q HN 0.818 nan 8.270 nan 0.000 0.448 36 N N 0.934 119.745 118.700 0.185 0.000 2.652 36 N HA -0.207 4.535 4.740 0.004 0.000 0.281 36 N C -0.113 175.492 175.510 0.157 0.000 1.084 36 N CA 0.397 53.580 53.050 0.221 0.000 0.775 36 N CB -0.041 38.545 38.487 0.166 0.000 0.923 36 N HN 0.719 nan 8.380 nan 0.000 0.558 37 T N -1.176 113.506 114.554 0.214 0.000 3.107 37 T HA 0.572 4.924 4.350 0.004 0.000 0.249 37 T C 0.520 175.269 174.700 0.082 0.000 1.096 37 T CA 0.329 62.541 62.100 0.187 0.000 1.012 37 T CB 0.612 69.657 68.868 0.296 0.000 0.977 37 T HN 0.608 nan 8.240 nan 0.000 0.527 38 A N 1.118 123.919 122.820 -0.032 0.000 2.511 38 A HA 0.702 5.024 4.320 0.004 0.000 0.293 38 A C -1.774 175.320 177.584 -0.816 0.000 1.098 38 A CA -1.319 50.491 52.037 -0.379 0.000 0.643 38 A CB 1.077 19.823 19.000 -0.424 0.000 1.302 38 A HN 0.443 nan 8.150 nan 0.000 0.446 39 Q N -0.612 118.603 119.800 -0.975 0.000 2.495 39 Q HA 0.652 4.994 4.340 0.004 0.000 0.287 39 Q C -0.110 175.349 176.000 -0.902 0.000 1.078 39 Q CA -0.941 54.133 55.803 -1.215 0.000 0.793 39 Q CB 1.354 29.758 28.738 -0.557 0.000 1.459 39 Q HN 0.742 nan 8.270 nan 0.000 0.422 40 L N 1.776 122.628 121.223 -0.618 0.000 2.042 40 L HA -0.202 4.141 4.340 0.004 0.000 0.210 40 L C 1.944 178.816 176.870 0.003 0.000 1.076 40 L CA 2.827 57.631 54.840 -0.060 0.000 0.749 40 L CB -0.722 41.283 42.059 -0.090 0.000 0.893 40 L HN 1.037 nan 8.230 nan 0.000 0.432 41 D N -1.087 119.237 120.400 -0.128 0.000 2.311 41 D HA -0.269 4.373 4.640 0.004 0.000 0.212 41 D C 1.639 177.827 176.300 -0.187 0.000 0.972 41 D CA 1.207 55.135 54.000 -0.120 0.000 0.887 41 D CB -0.334 40.387 40.800 -0.132 0.000 0.915 41 D HN 0.596 nan 8.370 nan 0.000 0.497 42 Q N -1.269 118.327 119.800 -0.339 0.000 2.444 42 Q HA 0.153 4.495 4.340 0.004 0.000 0.206 42 Q C -0.421 175.152 176.000 -0.712 0.000 0.948 42 Q CA 0.160 55.610 55.803 -0.589 0.000 0.946 42 Q CB 0.207 28.450 28.738 -0.824 0.000 1.027 42 Q HN 0.274 nan 8.270 nan 0.000 0.513 43 F N -0.349 119.582 119.950 -0.033 0.000 2.593 43 F HA 0.368 4.897 4.527 0.003 0.000 0.320 43 F C -0.211 175.595 175.800 0.011 0.000 1.060 43 F CA -1.365 56.656 58.000 0.035 0.000 0.940 43 F CB 1.465 40.525 39.000 0.099 0.000 1.268 43 F HN -0.246 nan 8.300 nan 0.000 0.475 44 D N 0.913 121.451 120.400 0.229 0.000 2.308 44 D HA 0.316 4.958 4.640 0.004 0.000 0.242 44 D C -0.520 175.862 176.300 0.138 0.000 1.059 44 D CA -0.678 53.399 54.000 0.128 0.000 0.830 44 D CB 1.863 42.703 40.800 0.067 0.000 1.161 44 D HN 0.455 nan 8.370 nan 0.000 0.494 45 R N 1.378 121.945 120.500 0.112 0.000 2.441 45 R HA 0.454 4.796 4.340 0.004 0.000 0.284 45 R C 0.226 176.573 176.300 0.079 0.000 1.070 45 R CA -0.181 55.975 56.100 0.094 0.000 1.047 45 R CB 0.991 31.342 30.300 0.085 0.000 1.016 45 R HN 0.402 nan 8.270 nan 0.000 0.477 46 I N -0.356 120.259 120.570 0.076 0.000 3.673 46 I HA 0.259 4.431 4.170 0.004 0.000 0.281 46 I C 0.243 176.398 176.117 0.064 0.000 1.182 46 I CA -0.023 61.320 61.300 0.071 0.000 1.391 46 I CB 0.349 38.400 38.000 0.085 0.000 1.383 46 I HN 0.621 nan 8.210 nan 0.000 0.456 47 K N 0.505 120.942 120.400 0.062 0.000 2.569 47 K HA 0.277 4.600 4.320 0.004 0.000 0.259 47 K C -1.176 175.464 176.600 0.066 0.000 0.932 47 K CA -0.409 55.921 56.287 0.072 0.000 0.833 47 K CB 1.866 34.414 32.500 0.081 0.000 1.340 47 K HN -0.184 nan 8.250 nan 0.000 0.429 48 T N 4.519 119.114 114.554 0.070 0.000 2.779 48 T HA 0.242 4.594 4.350 0.004 0.000 0.296 48 T C 0.699 175.400 174.700 0.000 0.000 0.938 48 T CA -0.011 62.092 62.100 0.004 0.000 1.119 48 T CB 0.258 69.133 68.868 0.011 0.000 0.891 48 T HN 0.478 nan 8.240 nan 0.000 0.526 49 L N 2.377 123.519 121.223 -0.136 0.000 3.135 49 L HA 0.421 4.763 4.340 0.004 0.000 0.279 49 L C 1.007 177.689 176.870 -0.313 0.000 1.200 49 L CA -0.328 54.464 54.840 -0.080 0.000 1.016 49 L CB 0.594 42.706 42.059 0.089 0.000 1.391 49 L HN 0.780 nan 8.230 nan 0.000 0.588 50 G N -1.037 107.398 108.800 -0.609 0.000 2.677 50 G HA2 0.624 4.586 3.960 0.004 0.000 0.291 50 G HA3 0.624 4.586 3.960 0.004 0.000 0.291 50 G C -1.365 173.231 174.900 -0.507 0.000 1.435 50 G CA -0.178 44.646 45.100 -0.460 0.000 0.826 50 G HN -0.248 nan 8.290 nan 0.000 0.491 51 T N -0.861 113.522 114.554 -0.285 0.000 3.041 51 T HA 0.748 5.100 4.350 0.004 0.000 0.321 51 T C -0.056 174.567 174.700 -0.128 0.000 1.184 51 T CA 0.124 62.114 62.100 -0.183 0.000 1.050 51 T CB 1.830 70.639 68.868 -0.099 0.000 1.159 51 T HN 1.321 nan 8.240 nan 0.000 0.469 52 G N 0.314 109.031 108.800 -0.138 0.000 2.766 52 G HA2 0.524 4.486 3.960 0.004 0.000 0.288 52 G HA3 0.524 4.486 3.960 0.004 0.000 0.288 52 G C 0.847 175.597 174.900 -0.250 0.000 1.408 52 G CA -0.505 44.486 45.100 -0.182 0.000 0.852 52 G HN 0.550 nan 8.290 nan 0.000 0.487 53 S N -0.878 114.561 115.700 -0.435 0.000 2.392 53 S HA -0.118 4.354 4.470 0.004 0.000 0.232 53 S C 1.135 175.363 174.600 -0.620 0.000 1.041 53 S CA 1.902 59.711 58.200 -0.653 0.000 1.026 53 S CB -0.322 62.194 63.200 -1.140 0.000 0.845 53 S HN 0.437 nan 8.310 nan 0.000 0.465 54 F N -0.367 119.577 119.950 -0.009 0.000 2.724 54 F HA 0.562 5.091 4.527 0.004 0.000 0.310 54 F C 0.996 176.753 175.800 -0.072 0.000 1.107 54 F CA -0.262 57.719 58.000 -0.031 0.000 1.218 54 F CB 0.340 39.325 39.000 -0.026 0.000 1.042 54 F HN 0.203 nan 8.300 nan 0.000 0.540 55 G N 0.872 109.672 108.800 0.001 0.000 2.435 55 G HA2 0.562 4.524 3.960 0.004 0.000 0.228 55 G HA3 0.562 4.524 3.960 0.004 0.000 0.228 55 G C -1.527 173.325 174.900 -0.080 0.000 1.198 55 G CA -0.984 44.093 45.100 -0.039 0.000 0.948 55 G HN 0.127 nan 8.290 nan 0.000 0.487 56 R N -1.201 119.244 120.500 -0.091 0.000 2.629 56 R HA 0.674 5.016 4.340 0.004 0.000 0.266 56 R C -1.885 174.354 176.300 -0.102 0.000 1.051 56 R CA -0.764 55.261 56.100 -0.125 0.000 0.895 56 R CB 1.728 31.950 30.300 -0.130 0.000 1.246 56 R HN 0.497 nan 8.270 nan 0.000 0.459 57 V N 3.053 122.895 119.914 -0.119 0.000 2.481 57 V HA 0.474 4.596 4.120 0.004 0.000 0.286 57 V C -0.031 176.026 176.094 -0.061 0.000 1.042 57 V CA -0.527 61.736 62.300 -0.061 0.000 0.928 57 V CB 1.550 33.353 31.823 -0.033 0.000 0.986 57 V HN 0.705 nan 8.190 nan 0.000 0.462 58 M N 4.437 124.032 119.600 -0.009 0.000 2.395 58 M HA 0.520 5.003 4.480 0.004 0.000 0.307 58 M C -1.294 175.031 176.300 0.042 0.000 1.091 58 M CA -0.989 54.317 55.300 0.011 0.000 0.919 58 M CB 2.009 34.620 32.600 0.019 0.000 1.662 58 M HN 0.573 nan 8.290 nan 0.000 0.440 59 L N 6.163 127.413 121.223 0.045 0.000 2.361 59 L HA 0.547 4.889 4.340 0.004 0.000 0.278 59 L C -0.872 176.031 176.870 0.054 0.000 1.113 59 L CA 0.030 54.886 54.840 0.026 0.000 0.849 59 L CB 0.618 42.659 42.059 -0.031 0.000 1.155 59 L HN 0.504 nan 8.230 nan 0.000 0.452 60 V N 2.306 122.268 119.914 0.080 0.000 3.126 60 V HA 0.713 4.835 4.120 0.004 0.000 0.314 60 V C -0.780 175.381 176.094 0.111 0.000 1.138 60 V CA -1.078 61.291 62.300 0.116 0.000 1.034 60 V CB 1.840 33.717 31.823 0.089 0.000 1.075 60 V HN 0.840 nan 8.190 nan 0.000 0.442 61 K N 0.515 120.985 120.400 0.117 0.000 2.443 61 K HA 0.387 4.709 4.320 0.004 0.000 0.252 61 K C -1.027 175.723 176.600 0.249 0.000 0.933 61 K CA -0.637 55.611 56.287 -0.064 0.000 0.792 61 K CB 1.527 33.849 32.500 -0.297 0.000 1.185 61 K HN 1.099 nan 8.250 nan 0.000 0.425 62 H N 4.993 124.172 119.070 0.182 0.000 2.878 62 H HA 0.061 4.619 4.556 0.003 0.000 0.290 62 H C 0.416 175.719 175.328 -0.042 0.000 1.065 62 H CA 0.415 56.539 56.048 0.126 0.000 1.477 62 H CB 0.963 30.915 29.762 0.317 0.000 1.484 62 H HN 0.640 nan 8.280 nan 0.000 0.504 63 K N 3.402 123.623 120.400 -0.300 0.000 2.020 63 K HA -0.228 4.094 4.320 0.004 0.000 0.212 63 K C 1.912 178.337 176.600 -0.292 0.000 1.050 63 K CA 1.782 57.912 56.287 -0.262 0.000 0.929 63 K CB 0.069 32.419 32.500 -0.250 0.000 0.714 63 K HN 0.712 nan 8.250 nan 0.000 0.443 64 E N 0.409 120.319 120.200 -0.482 0.000 2.028 64 E HA -0.193 4.159 4.350 0.004 0.000 0.191 64 E C 2.337 178.837 176.600 -0.167 0.000 0.988 64 E CA 1.554 57.757 56.400 -0.327 0.000 0.799 64 E CB -0.070 29.399 29.700 -0.385 0.000 0.755 64 E HN 0.326 nan 8.360 nan 0.000 0.447 65 S N -0.400 115.263 115.700 -0.062 0.000 2.335 65 S HA 0.094 4.566 4.470 0.004 0.000 0.217 65 S C 1.811 176.458 174.600 0.077 0.000 1.032 65 S CA 1.854 60.149 58.200 0.157 0.000 0.985 65 S CB -0.314 63.145 63.200 0.431 0.000 0.896 65 S HN 0.542 nan 8.310 nan 0.000 0.445 66 G N 0.076 108.914 108.800 0.064 0.000 2.192 66 G HA2 -0.127 3.835 3.960 0.004 0.000 0.193 66 G HA3 -0.127 3.835 3.960 0.004 0.000 0.193 66 G C -0.276 174.587 174.900 -0.061 0.000 0.999 66 G CA -0.010 45.084 45.100 -0.011 0.000 0.659 66 G HN 0.469 nan 8.290 nan 0.000 0.503 67 N N 1.070 119.757 118.700 -0.022 0.000 2.514 67 N HA 0.421 5.163 4.740 0.004 0.000 0.277 67 N C -0.194 175.035 175.510 -0.468 0.000 1.126 67 N CA 0.040 52.980 53.050 -0.183 0.000 0.978 67 N CB 0.514 38.868 38.487 -0.221 0.000 1.106 67 N HN 0.416 nan 8.380 nan 0.000 0.461 68 H N 0.963 119.824 119.070 -0.348 0.000 2.562 68 H HA 0.330 4.888 4.556 0.003 0.000 0.352 68 H C -0.519 174.514 175.328 -0.491 0.000 1.125 68 H CA 0.386 56.232 56.048 -0.336 0.000 1.379 68 H CB 0.540 30.101 29.762 -0.335 0.000 1.464 68 H HN 0.476 nan 8.280 nan 0.000 0.563 69 Y N -0.523 119.880 120.300 0.173 0.000 2.609 69 Y HA 0.574 5.126 4.550 0.003 0.000 0.342 69 Y C -0.237 175.734 175.900 0.117 0.000 1.058 69 Y CA -1.500 56.704 58.100 0.173 0.000 1.055 69 Y CB 1.523 40.074 38.460 0.152 0.000 1.292 69 Y HN 0.695 nan 8.280 nan 0.000 0.476 70 A N 2.357 125.378 122.820 0.333 0.000 2.310 70 A HA 0.741 5.063 4.320 0.004 0.000 0.299 70 A C -0.786 176.868 177.584 0.117 0.000 1.147 70 A CA -0.567 51.596 52.037 0.210 0.000 0.818 70 A CB 0.731 19.855 19.000 0.208 0.000 1.096 70 A HN 0.765 nan 8.150 nan 0.000 0.495 71 M N 3.020 122.650 119.600 0.050 0.000 2.122 71 M HA 0.297 4.779 4.480 0.004 0.000 0.269 71 M C -0.891 175.412 176.300 0.005 0.000 0.954 71 M CA -0.327 54.969 55.300 -0.006 0.000 0.998 71 M CB 1.014 33.566 32.600 -0.079 0.000 1.755 71 M HN 0.780 nan 8.290 nan 0.000 0.459 72 K N 5.222 125.623 120.400 0.001 0.000 2.249 72 K HA 0.526 4.848 4.320 0.004 0.000 0.280 72 K C -1.384 175.169 176.600 -0.079 0.000 1.033 72 K CA -0.194 56.078 56.287 -0.024 0.000 0.946 72 K CB 0.776 33.277 32.500 0.002 0.000 1.005 72 K HN 0.757 nan 8.250 nan 0.000 0.469 73 I N 6.352 126.844 120.570 -0.130 0.000 2.410 73 I HA 0.254 4.426 4.170 0.004 0.000 0.286 73 I C -0.835 175.119 176.117 -0.273 0.000 1.009 73 I CA -0.696 60.426 61.300 -0.298 0.000 1.111 73 I CB 1.357 39.253 38.000 -0.174 0.000 1.262 73 I HN 0.426 nan 8.210 nan 0.000 0.443 74 L N 6.071 127.071 121.223 -0.372 0.000 2.333 74 L HA 0.420 4.762 4.340 0.004 0.000 0.280 74 L C -0.353 176.319 176.870 -0.331 0.000 1.004 74 L CA -0.739 53.961 54.840 -0.232 0.000 0.820 74 L CB 1.766 43.728 42.059 -0.160 0.000 1.247 74 L HN 0.608 nan 8.230 nan 0.000 0.416 75 D N 3.787 124.069 120.400 -0.197 0.000 2.280 75 D HA 0.120 4.762 4.640 0.004 0.000 0.243 75 D C 0.383 176.537 176.300 -0.243 0.000 1.129 75 D CA -0.516 53.348 54.000 -0.226 0.000 0.848 75 D CB 1.760 42.489 40.800 -0.118 0.000 1.107 75 D HN 0.464 nan 8.370 nan 0.000 0.471 76 K N 2.122 122.307 120.400 -0.359 0.000 2.089 76 K HA -0.255 4.067 4.320 0.004 0.000 0.210 76 K C 2.001 178.547 176.600 -0.091 0.000 1.048 76 K CA 1.753 57.820 56.287 -0.366 0.000 0.926 76 K CB -0.020 32.258 32.500 -0.370 0.000 0.714 76 K HN 0.564 nan 8.250 nan 0.000 0.448 77 Q N 0.123 119.882 119.800 -0.068 0.000 2.170 77 Q HA -0.162 4.180 4.340 0.004 0.000 0.203 77 Q C 2.383 178.373 176.000 -0.018 0.000 0.976 77 Q CA 1.876 57.669 55.803 -0.017 0.000 0.858 77 Q CB -0.125 28.606 28.738 -0.011 0.000 0.907 77 Q HN 0.391 nan 8.270 nan 0.000 0.433 78 K N 0.189 120.570 120.400 -0.032 0.000 2.243 78 K HA 0.034 4.356 4.320 0.004 0.000 0.201 78 K C 1.895 178.382 176.600 -0.188 0.000 1.051 78 K CA 0.827 57.123 56.287 0.015 0.000 0.970 78 K CB -0.524 32.077 32.500 0.169 0.000 0.755 78 K HN 0.041 nan 8.250 nan 0.000 0.465 79 V N 0.802 120.468 119.914 -0.413 0.000 2.270 79 V HA -0.210 3.912 4.120 0.004 0.000 0.245 79 V C 2.452 178.370 176.094 -0.295 0.000 1.043 79 V CA 1.696 63.545 62.300 -0.752 0.000 1.014 79 V CB -0.099 31.482 31.823 -0.403 0.000 0.645 79 V HN 0.356 nan 8.190 nan 0.000 0.447 80 V N 0.415 120.289 119.914 -0.066 0.000 2.295 80 V HA -0.280 3.842 4.120 0.004 0.000 0.246 80 V C 2.967 179.040 176.094 -0.035 0.000 1.049 80 V CA 2.681 64.962 62.300 -0.032 0.000 1.024 80 V CB -1.219 30.618 31.823 0.024 0.000 0.648 80 V HN 0.679 nan 8.190 nan 0.000 0.447 81 K N -0.006 120.383 120.400 -0.019 0.000 2.057 81 K HA -0.049 4.273 4.320 0.004 0.000 0.207 81 K C 2.148 178.770 176.600 0.037 0.000 1.049 81 K CA 2.155 58.450 56.287 0.013 0.000 0.931 81 K CB -1.573 30.946 32.500 0.031 0.000 0.714 81 K HN 0.633 nan 8.250 nan 0.000 0.440 82 L N -1.591 119.665 121.223 0.054 0.000 2.418 82 L HA 0.539 4.881 4.340 0.004 0.000 0.218 82 L C 2.414 179.347 176.870 0.104 0.000 1.125 82 L CA 2.619 57.540 54.840 0.136 0.000 0.835 82 L CB -1.797 40.470 42.059 0.348 0.000 0.953 82 L HN 1.327 nan 8.230 nan 0.000 0.454 83 K N -1.200 119.216 120.400 0.025 0.000 3.470 83 K HA -0.202 4.121 4.320 0.004 0.000 0.305 83 K C 0.691 177.302 176.600 0.018 0.000 1.363 83 K CA 1.036 57.327 56.287 0.007 0.000 0.927 83 K CB -3.047 29.468 32.500 0.025 0.000 1.355 83 K HN 0.873 nan 8.250 nan 0.000 0.466 84 Q N -0.204 119.615 119.800 0.032 0.000 2.294 84 Q HA 0.358 4.700 4.340 0.004 0.000 0.256 84 Q C 1.546 177.588 176.000 0.071 0.000 0.907 84 Q CA 0.484 56.372 55.803 0.143 0.000 0.954 84 Q CB -0.518 28.443 28.738 0.373 0.000 1.102 84 Q HN 0.805 nan 8.270 nan 0.000 0.429 85 I N 0.883 121.439 120.570 -0.023 0.000 2.179 85 I HA -0.297 3.875 4.170 0.004 0.000 0.242 85 I C 2.655 178.776 176.117 0.007 0.000 1.088 85 I CA 1.786 63.054 61.300 -0.053 0.000 1.357 85 I CB -0.425 37.399 38.000 -0.293 0.000 1.051 85 I HN 0.355 nan 8.210 nan 0.000 0.409 86 E N 0.499 120.663 120.200 -0.060 0.000 2.077 86 E HA -0.268 4.084 4.350 0.004 0.000 0.193 86 E C 2.047 178.659 176.600 0.021 0.000 0.989 86 E CA 1.726 58.084 56.400 -0.069 0.000 0.800 86 E CB -1.093 28.503 29.700 -0.175 0.000 0.746 86 E HN 0.569 nan 8.360 nan 0.000 0.452 87 H N 0.232 119.400 119.070 0.163 0.000 2.353 87 H HA -0.064 4.494 4.556 0.004 0.000 0.300 87 H C 2.460 177.941 175.328 0.255 0.000 1.090 87 H CA 2.017 58.202 56.048 0.229 0.000 1.327 87 H CB -0.617 29.316 29.762 0.285 0.000 1.383 87 H HN 0.477 nan 8.280 nan 0.000 0.508 88 T N 1.385 116.166 114.554 0.378 0.000 2.746 88 T HA -0.066 4.286 4.350 0.004 0.000 0.267 88 T C 2.448 177.368 174.700 0.367 0.000 1.039 88 T CA 0.839 63.158 62.100 0.366 0.000 1.142 88 T CB -0.269 68.816 68.868 0.362 0.000 0.866 88 T HN 0.183 nan 8.240 nan 0.000 0.444 89 L N 0.951 122.362 121.223 0.313 0.000 2.156 89 L HA -0.038 4.304 4.340 0.004 0.000 0.208 89 L C 2.543 179.504 176.870 0.151 0.000 1.095 89 L CA 0.686 55.663 54.840 0.227 0.000 0.770 89 L CB -0.602 41.549 42.059 0.153 0.000 0.914 89 L HN 0.175 nan 8.230 nan 0.000 0.439 90 N N 0.296 119.120 118.700 0.207 0.000 2.084 90 N HA -0.239 4.503 4.740 0.004 0.000 0.190 90 N C 1.727 177.413 175.510 0.293 0.000 1.030 90 N CA 1.398 54.607 53.050 0.265 0.000 0.849 90 N CB -0.237 38.443 38.487 0.321 0.000 1.012 90 N HN 0.391 nan 8.380 nan 0.000 0.423 91 E N 1.157 121.534 120.200 0.295 0.000 2.033 91 E HA -0.238 4.114 4.350 0.004 0.000 0.199 91 E C 1.925 178.622 176.600 0.162 0.000 1.011 91 E CA 1.330 57.899 56.400 0.282 0.000 0.815 91 E CB 0.019 29.887 29.700 0.279 0.000 0.755 91 E HN 0.183 nan 8.360 nan 0.000 0.451 92 K N 0.683 121.129 120.400 0.077 0.000 2.002 92 K HA -0.217 4.105 4.320 0.004 0.000 0.209 92 K C 2.404 178.941 176.600 -0.105 0.000 1.048 92 K CA 1.537 57.754 56.287 -0.116 0.000 0.930 92 K CB -0.262 31.963 32.500 -0.457 0.000 0.714 92 K HN 0.036 nan 8.250 nan 0.000 0.438 93 R N 0.471 120.928 120.500 -0.072 0.000 2.096 93 R HA -0.076 4.266 4.340 0.004 0.000 0.235 93 R C 2.411 178.812 176.300 0.168 0.000 1.127 93 R CA 1.402 57.446 56.100 -0.094 0.000 0.968 93 R CB -0.172 29.974 30.300 -0.257 0.000 0.861 93 R HN 0.252 nan 8.270 nan 0.000 0.440 94 I N 0.229 121.014 120.570 0.359 0.000 2.163 94 I HA -0.277 3.895 4.170 0.004 0.000 0.240 94 I C 1.946 178.186 176.117 0.204 0.000 1.081 94 I CA 0.728 62.309 61.300 0.467 0.000 1.353 94 I CB -0.216 38.069 38.000 0.475 0.000 1.054 94 I HN 0.152 nan 8.210 nan 0.000 0.407 95 L N 0.855 122.081 121.223 0.004 0.000 2.043 95 L HA -0.262 4.080 4.340 0.004 0.000 0.212 95 L C 2.610 179.462 176.870 -0.029 0.000 1.075 95 L CA 2.108 56.880 54.840 -0.114 0.000 0.752 95 L CB -0.938 41.047 42.059 -0.124 0.000 0.891 95 L HN 0.434 nan 8.230 nan 0.000 0.432 96 Q N -1.581 118.208 119.800 -0.018 0.000 2.369 96 Q HA 0.028 4.370 4.340 0.004 0.000 0.206 96 Q C 1.855 177.870 176.000 0.024 0.000 0.963 96 Q CA 1.419 57.208 55.803 -0.022 0.000 0.894 96 Q CB -0.570 28.126 28.738 -0.070 0.000 0.965 96 Q HN 0.336 nan 8.270 nan 0.000 0.475 97 A N 0.958 123.830 122.820 0.088 0.000 1.997 97 A HA 0.284 4.606 4.320 0.004 0.000 0.212 97 A C 1.066 178.858 177.584 0.346 0.000 1.178 97 A CA 0.411 52.515 52.037 0.112 0.000 0.698 97 A CB -0.298 18.681 19.000 -0.034 0.000 0.842 97 A HN 0.351 nan 8.150 nan 0.000 0.458 98 V N -1.459 118.694 119.914 0.399 0.000 3.083 98 V HA 0.604 4.726 4.120 0.004 0.000 0.306 98 V C -0.395 175.881 176.094 0.303 0.000 1.077 98 V CA -0.366 62.206 62.300 0.454 0.000 1.073 98 V CB 1.130 33.184 31.823 0.385 0.000 1.081 98 V HN 0.433 nan 8.190 nan 0.000 0.474 99 N N 1.158 120.063 118.700 0.341 0.000 2.812 99 N HA 0.469 5.211 4.740 0.004 0.000 0.262 99 N C -1.839 173.702 175.510 0.053 0.000 1.241 99 N CA -0.316 52.830 53.050 0.161 0.000 0.854 99 N CB 1.117 39.694 38.487 0.149 0.000 1.506 99 N HN 0.824 nan 8.380 nan 0.000 0.576 100 F N 4.274 124.068 119.950 -0.260 0.000 2.628 100 F HA 0.566 5.095 4.527 0.003 0.000 0.309 100 F C -1.733 173.844 175.800 -0.372 0.000 1.108 100 F CA -1.708 56.035 58.000 -0.429 0.000 0.971 100 F CB 1.950 40.555 39.000 -0.657 0.000 1.279 100 F HN 0.228 nan 8.300 nan 0.000 0.441 101 P HA -0.156 nan 4.420 nan 0.000 0.218 101 P C 0.525 177.301 177.300 -0.874 0.000 1.146 101 P CA 1.647 64.058 63.100 -1.149 0.000 0.813 101 P CB 0.043 30.695 31.700 -1.747 0.000 0.778 102 F N -1.696 118.112 119.950 -0.236 0.000 2.708 102 F HA 0.309 4.838 4.527 0.003 0.000 0.300 102 F C 0.621 176.489 175.800 0.113 0.000 1.118 102 F CA -0.879 57.113 58.000 -0.012 0.000 1.307 102 F CB -0.352 38.675 39.000 0.044 0.000 0.986 102 F HN -0.236 nan 8.300 nan 0.000 0.522 103 L N 0.118 121.468 121.223 0.212 0.000 2.334 103 L HA 0.500 4.842 4.340 0.004 0.000 0.276 103 L C -0.108 176.842 176.870 0.133 0.000 1.014 103 L CA -0.946 54.034 54.840 0.232 0.000 0.815 103 L CB 1.860 44.071 42.059 0.253 0.000 1.268 103 L HN -0.258 nan 8.230 nan 0.000 0.428 104 V N 3.023 123.022 119.914 0.141 0.000 2.479 104 V HA 0.262 4.385 4.120 0.004 0.000 0.281 104 V C 0.782 176.902 176.094 0.042 0.000 1.031 104 V CA -0.591 61.764 62.300 0.092 0.000 1.038 104 V CB 0.470 32.362 31.823 0.115 0.000 0.981 104 V HN 0.801 nan 8.190 nan 0.000 0.478 105 K N 5.459 125.875 120.400 0.026 0.000 2.382 105 K HA 0.328 4.650 4.320 0.004 0.000 0.286 105 K C -0.433 176.153 176.600 -0.024 0.000 1.062 105 K CA -0.342 55.941 56.287 -0.006 0.000 1.000 105 K CB 0.143 32.635 32.500 -0.013 0.000 0.954 105 K HN 0.670 nan 8.250 nan 0.000 0.470 106 L N 2.703 123.896 121.223 -0.050 0.000 2.456 106 L HA 0.194 4.536 4.340 0.004 0.000 0.277 106 L C 1.064 177.843 176.870 -0.152 0.000 1.124 106 L CA 0.401 55.199 54.840 -0.070 0.000 0.880 106 L CB 0.891 42.913 42.059 -0.062 0.000 1.192 106 L HN 0.815 nan 8.230 nan 0.000 0.463 107 E N 3.693 123.734 120.200 -0.265 0.000 2.190 107 E HA 0.193 4.545 4.350 0.004 0.000 0.191 107 E C -0.786 175.265 176.600 -0.914 0.000 0.978 107 E CA 1.047 57.058 56.400 -0.648 0.000 0.839 107 E CB 0.216 29.390 29.700 -0.877 0.000 0.787 107 E HN 0.538 nan 8.360 nan 0.000 0.473 108 F N -1.428 118.496 119.950 -0.043 0.000 2.668 108 F HA 0.456 4.985 4.527 0.003 0.000 0.309 108 F C -0.578 175.285 175.800 0.105 0.000 1.117 108 F CA -1.235 56.794 58.000 0.050 0.000 0.951 108 F CB 1.709 40.783 39.000 0.124 0.000 1.323 108 F HN -0.266 nan 8.300 nan 0.000 0.451 109 S N 1.136 117.078 115.700 0.403 0.000 2.564 109 S HA 0.965 5.437 4.470 0.004 0.000 0.274 109 S C -1.281 173.649 174.600 0.551 0.000 1.124 109 S CA -0.745 57.648 58.200 0.321 0.000 0.869 109 S CB 2.560 65.799 63.200 0.065 0.000 1.105 109 S HN 1.113 nan 8.310 nan 0.000 0.472 110 F N -1.347 118.870 119.950 0.445 0.000 2.878 110 F HA 0.774 5.303 4.527 0.003 0.000 0.322 110 F C -1.550 174.496 175.800 0.409 0.000 1.154 110 F CA -1.208 57.024 58.000 0.387 0.000 0.896 110 F CB 0.625 39.744 39.000 0.199 0.000 1.313 110 F HN 0.915 nan 8.300 nan 0.000 0.451 111 K N -0.398 120.281 120.400 0.465 0.000 2.469 111 K HA 0.882 5.204 4.320 0.004 0.000 0.268 111 K C -2.067 174.720 176.600 0.311 0.000 1.027 111 K CA -0.725 55.688 56.287 0.209 0.000 0.893 111 K CB 2.883 35.330 32.500 -0.090 0.000 1.460 111 K HN 0.831 nan 8.250 nan 0.000 0.449 112 D N -0.769 119.749 120.400 0.196 0.000 3.236 112 D HA 0.167 4.809 4.640 0.004 0.000 0.325 112 D C -0.067 176.273 176.300 0.067 0.000 1.352 112 D CA -0.627 53.472 54.000 0.165 0.000 0.979 112 D CB -0.285 40.658 40.800 0.238 0.000 1.410 112 D HN 0.445 nan 8.370 nan 0.000 0.588 113 N N -0.950 117.787 118.700 0.062 0.000 2.364 113 N HA -0.005 4.737 4.740 0.004 0.000 0.183 113 N C 0.828 176.334 175.510 -0.007 0.000 1.022 113 N CA 1.513 54.579 53.050 0.028 0.000 0.883 113 N CB -0.018 38.489 38.487 0.033 0.000 0.965 113 N HN 0.320 nan 8.380 nan 0.000 0.438 114 S N -1.533 114.152 115.700 -0.025 0.000 2.663 114 S HA 0.260 4.732 4.470 0.004 0.000 0.247 114 S C -0.080 174.402 174.600 -0.197 0.000 1.074 114 S CA -0.418 57.734 58.200 -0.080 0.000 0.955 114 S CB 0.635 63.811 63.200 -0.039 0.000 0.901 114 S HN 0.317 nan 8.310 nan 0.000 0.505 115 N N 0.198 118.746 118.700 -0.253 0.000 2.509 115 N HA 0.658 5.401 4.740 0.004 0.000 0.280 115 N C -1.680 173.394 175.510 -0.726 0.000 1.306 115 N CA -0.782 51.942 53.050 -0.544 0.000 0.782 115 N CB 1.447 39.481 38.487 -0.756 0.000 1.493 115 N HN -0.035 nan 8.380 nan 0.000 0.498 116 L N 1.107 121.749 121.223 -0.967 0.000 2.346 116 L HA 0.555 4.897 4.340 0.004 0.000 0.274 116 L C -1.420 174.862 176.870 -0.979 0.000 1.007 116 L CA -0.783 53.405 54.840 -1.088 0.000 0.818 116 L CB 0.892 42.149 42.059 -1.336 0.000 1.284 116 L HN 0.513 nan 8.230 nan 0.000 0.424 117 Y N 2.421 122.381 120.300 -0.567 0.000 2.373 117 Y HA 0.554 5.106 4.550 0.003 0.000 0.336 117 Y C -0.205 175.529 175.900 -0.277 0.000 0.979 117 Y CA -0.656 57.107 58.100 -0.562 0.000 1.080 117 Y CB 2.140 39.834 38.460 -1.277 0.000 1.190 117 Y HN 0.414 nan 8.280 nan 0.000 0.446 118 M N 4.324 123.931 119.600 0.011 0.000 2.046 118 M HA 0.404 4.886 4.480 0.004 0.000 0.309 118 M C -1.332 174.984 176.300 0.027 0.000 0.935 118 M CA -0.742 54.600 55.300 0.070 0.000 0.915 118 M CB 1.402 34.065 32.600 0.105 0.000 1.474 118 M HN 0.327 nan 8.290 nan 0.000 0.415 119 V N 5.102 125.042 119.914 0.043 0.000 2.320 119 V HA 0.361 4.483 4.120 0.004 0.000 0.265 119 V C 0.224 176.321 176.094 0.004 0.000 1.048 119 V CA -0.088 62.217 62.300 0.008 0.000 0.865 119 V CB 0.392 32.232 31.823 0.028 0.000 1.043 119 V HN 0.888 nan 8.190 nan 0.000 0.474 120 M N 2.438 122.074 119.600 0.060 0.000 2.513 120 M HA 0.451 4.933 4.480 0.004 0.000 0.291 120 M C 0.425 176.859 176.300 0.224 0.000 1.190 120 M CA -0.511 54.842 55.300 0.089 0.000 0.960 120 M CB 1.140 33.798 32.600 0.097 0.000 1.517 120 M HN 0.600 nan 8.290 nan 0.000 0.499 121 E N 0.800 121.121 120.200 0.202 0.000 2.384 121 E HA -0.052 4.301 4.350 0.004 0.000 0.266 121 E C -1.604 175.161 176.600 0.276 0.000 1.012 121 E CA -0.163 56.394 56.400 0.261 0.000 0.901 121 E CB 0.604 30.389 29.700 0.141 0.000 0.967 121 E HN 0.465 nan 8.360 nan 0.000 0.435 122 Y N 4.839 125.228 120.300 0.148 0.000 2.436 122 Y HA 0.243 4.795 4.550 0.003 0.000 0.343 122 Y C -0.948 175.000 175.900 0.080 0.000 1.008 122 Y CA -0.672 57.491 58.100 0.106 0.000 1.241 122 Y CB 0.677 39.186 38.460 0.083 0.000 1.153 122 Y HN 0.228 nan 8.280 nan 0.000 0.521 123 V N 7.151 126.860 119.914 -0.341 0.000 2.304 123 V HA 0.467 4.589 4.120 0.004 0.000 0.269 123 V C 0.162 175.858 176.094 -0.664 0.000 1.036 123 V CA -0.685 61.409 62.300 -0.343 0.000 0.840 123 V CB 0.442 32.206 31.823 -0.098 0.000 1.036 123 V HN 0.943 nan 8.190 nan 0.000 0.466 124 A N 3.939 126.350 122.820 -0.682 0.000 2.666 124 A HA 0.688 5.010 4.320 0.004 0.000 0.312 124 A C 1.146 178.629 177.584 -0.168 0.000 1.471 124 A CA 0.530 52.255 52.037 -0.520 0.000 1.134 124 A CB -0.215 18.605 19.000 -0.300 0.000 1.129 124 A HN 1.267 nan 8.150 nan 0.000 0.539 125 G N 0.803 109.560 108.800 -0.072 0.000 4.142 125 G HA2 0.494 4.457 3.960 0.004 0.000 0.200 125 G HA3 0.494 4.457 3.960 0.004 0.000 0.200 125 G C 0.918 175.924 174.900 0.175 0.000 0.811 125 G CA 0.923 46.068 45.100 0.076 0.000 0.855 125 G HN 2.363 nan 8.290 nan 0.000 0.455 126 G N 0.303 109.154 108.800 0.084 0.000 2.828 126 G HA2 -0.048 3.914 3.960 0.004 0.000 0.463 126 G HA3 -0.048 3.914 3.960 0.004 0.000 0.463 126 G C -0.182 174.789 174.900 0.119 0.000 1.394 126 G CA -0.010 45.141 45.100 0.086 0.000 0.862 126 G HN 0.725 nan 8.290 nan 0.000 0.540 127 E N -0.539 119.720 120.200 0.099 0.000 2.436 127 E HA 0.161 4.513 4.350 0.004 0.000 0.262 127 E C 1.640 178.351 176.600 0.185 0.000 1.063 127 E CA 0.233 56.713 56.400 0.133 0.000 0.944 127 E CB 0.508 30.298 29.700 0.151 0.000 0.950 127 E HN 0.522 nan 8.360 nan 0.000 0.444 128 M N 2.305 122.021 119.600 0.194 0.000 2.254 128 M HA -0.089 4.393 4.480 0.004 0.000 0.265 128 M C 1.704 178.147 176.300 0.239 0.000 1.066 128 M CA 1.031 56.467 55.300 0.227 0.000 1.123 128 M CB 0.022 32.677 32.600 0.092 0.000 1.388 128 M HN 0.674 nan 8.290 nan 0.000 0.425 129 F N 0.906 120.894 119.950 0.064 0.000 2.065 129 F HA -0.348 4.181 4.527 0.003 0.000 0.298 129 F C 2.581 178.395 175.800 0.024 0.000 1.112 129 F CA 2.407 60.428 58.000 0.036 0.000 1.212 129 F CB -0.493 38.525 39.000 0.030 0.000 0.975 129 F HN 0.336 nan 8.300 nan 0.000 0.476 130 S N -0.729 115.028 115.700 0.097 0.000 2.356 130 S HA -0.266 4.206 4.470 0.004 0.000 0.223 130 S C 2.025 176.587 174.600 -0.062 0.000 1.032 130 S CA 1.491 59.667 58.200 -0.040 0.000 1.005 130 S CB -1.114 62.046 63.200 -0.068 0.000 0.867 130 S HN 0.531 nan 8.310 nan 0.000 0.449 131 H N 1.245 120.391 119.070 0.127 0.000 2.387 131 H HA 0.143 4.701 4.556 0.004 0.000 0.299 131 H C 2.245 177.605 175.328 0.052 0.000 1.090 131 H CA 1.272 57.418 56.048 0.162 0.000 1.332 131 H CB -0.573 29.377 29.762 0.314 0.000 1.386 131 H HN 0.313 nan 8.280 nan 0.000 0.516 132 L N 0.460 121.704 121.223 0.036 0.000 2.017 132 L HA -0.170 4.172 4.340 0.004 0.000 0.208 132 L C 2.586 179.280 176.870 -0.293 0.000 1.073 132 L CA 1.191 55.795 54.840 -0.393 0.000 0.745 132 L CB -0.078 41.645 42.059 -0.560 0.000 0.894 132 L HN 0.155 nan 8.230 nan 0.000 0.432 133 R N -0.221 120.099 120.500 -0.300 0.000 2.120 133 R HA -0.142 4.200 4.340 0.004 0.000 0.234 133 R C 2.203 178.429 176.300 -0.123 0.000 1.123 133 R CA 1.018 56.958 56.100 -0.268 0.000 0.975 133 R CB -0.436 29.618 30.300 -0.411 0.000 0.866 133 R HN 0.466 nan 8.270 nan 0.000 0.446 134 R N 0.559 121.029 120.500 -0.049 0.000 2.062 134 R HA -0.050 4.292 4.340 0.004 0.000 0.231 134 R C 2.280 178.591 176.300 0.019 0.000 1.136 134 R CA 1.626 57.739 56.100 0.022 0.000 0.948 134 R CB -0.342 30.027 30.300 0.115 0.000 0.845 134 R HN 0.280 nan 8.270 nan 0.000 0.430 135 I N -2.782 117.800 120.570 0.020 0.000 3.793 135 I HA 0.319 4.491 4.170 0.004 0.000 0.315 135 I C 1.076 177.182 176.117 -0.017 0.000 1.275 135 I CA 0.666 61.978 61.300 0.020 0.000 1.214 135 I CB 0.557 38.589 38.000 0.053 0.000 1.018 135 I HN 0.314 nan 8.210 nan 0.000 0.439 136 G N 2.719 111.480 108.800 -0.064 0.000 5.045 136 G HA2 -0.319 3.643 3.960 0.004 0.000 0.229 136 G HA3 -0.319 3.643 3.960 0.004 0.000 0.229 136 G C 0.423 175.245 174.900 -0.131 0.000 1.440 136 G CA 0.298 45.353 45.100 -0.075 0.000 0.936 136 G HN 0.809 nan 8.290 nan 0.000 0.690 137 R N -0.886 119.547 120.500 -0.110 0.000 2.668 137 R HA 0.709 5.051 4.340 0.004 0.000 0.272 137 R C -0.932 175.375 176.300 0.013 0.000 1.019 137 R CA -1.045 54.969 56.100 -0.144 0.000 0.894 137 R CB 0.907 31.165 30.300 -0.071 0.000 1.228 137 R HN 0.223 nan 8.270 nan 0.000 0.460 138 F N 1.152 121.093 119.950 -0.015 0.000 2.380 138 F HA 0.316 4.846 4.527 0.003 0.000 0.325 138 F C 1.163 176.987 175.800 0.040 0.000 1.136 138 F CA -0.933 57.074 58.000 0.012 0.000 1.171 138 F CB 1.289 40.213 39.000 -0.127 0.000 1.230 138 F HN 0.717 nan 8.300 nan 0.000 0.554 139 S N 0.424 116.285 115.700 0.268 0.000 2.592 139 S HA 0.158 4.631 4.470 0.004 0.000 0.271 139 S C 0.848 175.517 174.600 0.116 0.000 1.326 139 S CA -0.624 57.653 58.200 0.128 0.000 1.024 139 S CB 0.849 64.072 63.200 0.038 0.000 0.921 139 S HN 0.668 nan 8.310 nan 0.000 0.527 140 E N 1.764 122.011 120.200 0.078 0.000 2.110 140 E HA -0.102 4.250 4.350 0.004 0.000 0.193 140 E C -0.657 175.889 176.600 -0.090 0.000 0.988 140 E CA 1.202 57.658 56.400 0.093 0.000 0.804 140 E CB -1.114 28.655 29.700 0.114 0.000 0.745 140 E HN 0.654 nan 8.360 nan 0.000 0.458 141 P HA -0.230 nan 4.420 nan 0.000 0.216 141 P C 1.147 178.340 177.300 -0.180 0.000 1.150 141 P CA 1.588 64.549 63.100 -0.232 0.000 0.843 141 P CB -0.138 31.437 31.700 -0.208 0.000 0.787 142 H N -0.287 118.627 119.070 -0.259 0.000 2.363 142 H HA 0.052 4.610 4.556 0.003 0.000 0.301 142 H C 1.994 177.074 175.328 -0.414 0.000 1.074 142 H CA 1.010 56.809 56.048 -0.416 0.000 1.354 142 H CB 0.057 29.573 29.762 -0.410 0.000 1.397 142 H HN 0.013 nan 8.280 nan 0.000 0.516 143 A N 1.222 124.020 122.820 -0.038 0.000 1.933 143 A HA -0.171 4.151 4.320 0.004 0.000 0.218 143 A C 2.377 180.082 177.584 0.203 0.000 1.175 143 A CA 1.362 53.496 52.037 0.162 0.000 0.628 143 A CB -0.584 18.608 19.000 0.321 0.000 0.814 143 A HN 0.441 nan 8.150 nan 0.000 0.444 144 R N -1.566 118.956 120.500 0.037 0.000 2.081 144 R HA -0.160 4.182 4.340 0.004 0.000 0.235 144 R C 1.956 178.256 176.300 -0.000 0.000 1.131 144 R CA 1.840 57.855 56.100 -0.141 0.000 0.960 144 R CB -0.481 29.411 30.300 -0.680 0.000 0.856 144 R HN 0.487 nan 8.270 nan 0.000 0.436 145 F N 0.478 120.259 119.950 -0.282 0.000 2.161 145 F HA -0.247 4.282 4.527 0.003 0.000 0.300 145 F C 1.368 177.037 175.800 -0.219 0.000 1.089 145 F CA 1.407 59.204 58.000 -0.338 0.000 1.282 145 F CB -0.308 38.387 39.000 -0.508 0.000 1.010 145 F HN 0.034 nan 8.300 nan 0.000 0.485 146 Y N 0.289 120.467 120.300 -0.203 0.000 2.176 146 Y HA 0.084 4.636 4.550 0.004 0.000 0.291 146 Y C 2.705 178.518 175.900 -0.146 0.000 1.122 146 Y CA 0.585 58.524 58.100 -0.269 0.000 1.128 146 Y CB -1.657 36.740 38.460 -0.104 0.000 1.005 146 Y HN 0.115 nan 8.280 nan 0.000 0.509 147 A N 0.306 123.273 122.820 0.245 0.000 1.948 147 A HA -0.181 4.141 4.320 0.004 0.000 0.220 147 A C 2.497 180.262 177.584 0.302 0.000 1.177 147 A CA 2.129 54.368 52.037 0.337 0.000 0.636 147 A CB -1.196 18.171 19.000 0.610 0.000 0.815 147 A HN 0.399 nan 8.150 nan 0.000 0.449 148 A N -0.769 122.177 122.820 0.210 0.000 1.902 148 A HA -0.222 4.100 4.320 0.004 0.000 0.217 148 A C 2.104 179.726 177.584 0.062 0.000 1.181 148 A CA 1.672 53.753 52.037 0.073 0.000 0.623 148 A CB -0.550 18.275 19.000 -0.291 0.000 0.818 148 A HN 0.667 nan 8.150 nan 0.000 0.443 149 Q N -0.854 118.793 119.800 -0.255 0.000 2.167 149 Q HA -0.062 4.280 4.340 0.004 0.000 0.202 149 Q C 1.755 177.632 176.000 -0.205 0.000 0.970 149 Q CA 0.951 56.411 55.803 -0.572 0.000 0.855 149 Q CB -0.137 27.942 28.738 -1.098 0.000 0.911 149 Q HN 0.590 nan 8.270 nan 0.000 0.438 150 I N -0.322 120.155 120.570 -0.155 0.000 2.584 150 I HA -0.134 4.038 4.170 0.004 0.000 0.255 150 I C 2.154 178.115 176.117 -0.259 0.000 1.145 150 I CA 0.732 61.850 61.300 -0.304 0.000 1.462 150 I CB -0.849 36.934 38.000 -0.361 0.000 1.102 150 I HN 0.025 nan 8.210 nan 0.000 0.433 151 V N 1.169 121.120 119.914 0.061 0.000 2.295 151 V HA -0.232 3.890 4.120 0.004 0.000 0.246 151 V C 2.572 178.803 176.094 0.228 0.000 1.049 151 V CA 1.509 63.948 62.300 0.232 0.000 1.024 151 V CB -0.464 31.460 31.823 0.168 0.000 0.648 151 V HN 0.307 nan 8.190 nan 0.000 0.447 152 L N -0.602 120.798 121.223 0.295 0.000 2.141 152 L HA -0.145 4.198 4.340 0.004 0.000 0.209 152 L C 2.571 179.713 176.870 0.454 0.000 1.094 152 L CA 1.609 56.711 54.840 0.436 0.000 0.763 152 L CB -0.885 41.594 42.059 0.700 0.000 0.908 152 L HN 0.353 nan 8.230 nan 0.000 0.437 153 T N -0.360 114.445 114.554 0.418 0.000 2.737 153 T HA -0.109 4.243 4.350 0.004 0.000 0.265 153 T C 1.613 176.390 174.700 0.127 0.000 1.038 153 T CA 1.175 63.428 62.100 0.255 0.000 1.144 153 T CB -0.161 68.835 68.868 0.214 0.000 0.866 153 T HN 0.088 nan 8.240 nan 0.000 0.434 154 F N 1.553 121.398 119.950 -0.175 0.000 2.407 154 F HA 0.140 4.669 4.527 0.003 0.000 0.299 154 F C 2.344 177.873 175.800 -0.452 0.000 1.097 154 F CA -0.066 57.599 58.000 -0.559 0.000 1.422 154 F CB -0.827 37.612 39.000 -0.936 0.000 1.067 154 F HN 0.323 nan 8.300 nan 0.000 0.539 155 E N -0.370 119.902 120.200 0.121 0.000 2.028 155 E HA -0.276 4.076 4.350 0.004 0.000 0.191 155 E C 2.296 178.928 176.600 0.055 0.000 0.988 155 E CA 1.214 57.701 56.400 0.145 0.000 0.799 155 E CB -0.488 29.302 29.700 0.151 0.000 0.755 155 E HN 0.415 nan 8.360 nan 0.000 0.447 156 Y N 1.253 121.454 120.300 -0.164 0.000 2.097 156 Y HA -0.238 4.314 4.550 0.003 0.000 0.282 156 Y C 2.021 177.777 175.900 -0.240 0.000 1.152 156 Y CA 1.954 59.883 58.100 -0.284 0.000 1.136 156 Y CB -0.243 37.697 38.460 -0.867 0.000 0.975 156 Y HN 0.033 nan 8.280 nan 0.000 0.498 157 L N -0.729 120.321 121.223 -0.287 0.000 2.093 157 L HA -0.231 4.111 4.340 0.004 0.000 0.208 157 L C 2.193 178.971 176.870 -0.153 0.000 1.085 157 L CA 1.190 55.863 54.840 -0.278 0.000 0.755 157 L CB -0.697 41.363 42.059 0.001 0.000 0.904 157 L HN 0.335 nan 8.230 nan 0.000 0.435 158 H N -1.199 117.754 119.070 -0.194 0.000 2.529 158 H HA 0.015 4.573 4.556 0.003 0.000 0.277 158 H C 2.522 177.751 175.328 -0.164 0.000 0.999 158 H CA 0.512 56.470 56.048 -0.150 0.000 1.256 158 H CB -0.084 29.664 29.762 -0.023 0.000 1.402 158 H HN 0.175 nan 8.280 nan 0.000 0.566 159 S N 0.242 115.884 115.700 -0.096 0.000 2.368 159 S HA -0.053 4.419 4.470 0.004 0.000 0.224 159 S C 1.542 175.984 174.600 -0.263 0.000 1.029 159 S CA 0.575 58.686 58.200 -0.148 0.000 0.988 159 S CB -0.034 63.072 63.200 -0.158 0.000 0.838 159 S HN 0.140 nan 8.310 nan 0.000 0.462 160 L N 2.095 123.039 121.223 -0.465 0.000 2.645 160 L HA 0.173 4.515 4.340 0.004 0.000 0.235 160 L C 0.220 176.773 176.870 -0.529 0.000 1.150 160 L CA 0.575 55.008 54.840 -0.678 0.000 0.911 160 L CB -1.124 40.170 42.059 -1.276 0.000 1.077 160 L HN 0.174 nan 8.230 nan 0.000 0.438 161 D N -0.762 119.450 120.400 -0.313 0.000 3.012 161 D HA -0.226 4.416 4.640 0.004 0.000 0.222 161 D C 0.095 176.261 176.300 -0.223 0.000 1.167 161 D CA 0.692 54.556 54.000 -0.227 0.000 0.854 161 D CB -1.081 39.605 40.800 -0.191 0.000 1.107 161 D HN 0.281 nan 8.370 nan 0.000 0.421 162 L N 0.803 121.885 121.223 -0.236 0.000 2.307 162 L HA 0.578 4.921 4.340 0.004 0.000 0.282 162 L C 0.608 177.444 176.870 -0.056 0.000 1.051 162 L CA -0.582 54.178 54.840 -0.133 0.000 0.804 162 L CB 1.955 43.938 42.059 -0.126 0.000 1.197 162 L HN -0.022 nan 8.230 nan 0.000 0.431 163 I N 1.311 121.853 120.570 -0.047 0.000 2.441 163 I HA 0.146 4.318 4.170 0.004 0.000 0.295 163 I C -0.108 176.007 176.117 -0.003 0.000 0.994 163 I CA -0.363 60.889 61.300 -0.079 0.000 1.144 163 I CB 2.207 40.138 38.000 -0.115 0.000 1.314 163 I HN 0.656 nan 8.210 nan 0.000 0.445 164 Y N 6.580 126.743 120.300 -0.229 0.000 2.301 164 Y HA 0.144 4.696 4.550 0.003 0.000 0.295 164 Y C 1.437 177.256 175.900 -0.134 0.000 1.126 164 Y CA 0.819 58.763 58.100 -0.260 0.000 1.154 164 Y CB 0.266 38.511 38.460 -0.358 0.000 1.075 164 Y HN 0.629 nan 8.280 nan 0.000 0.534 165 R N -0.366 120.001 120.500 -0.221 0.000 3.977 165 R HA -0.256 4.086 4.340 0.004 0.000 0.428 165 R C -0.671 175.540 176.300 -0.148 0.000 1.079 165 R CA 1.262 57.275 56.100 -0.146 0.000 1.269 165 R CB -1.986 28.291 30.300 -0.038 0.000 1.856 165 R HN 0.374 nan 8.270 nan 0.000 0.551 166 D N 0.243 120.367 120.400 -0.461 0.000 2.952 166 D HA 0.171 4.813 4.640 0.004 0.000 0.373 166 D C -1.077 175.199 176.300 -0.039 0.000 1.360 166 D CA -0.436 53.424 54.000 -0.232 0.000 0.788 166 D CB 0.410 40.986 40.800 -0.375 0.000 1.192 166 D HN 0.045 nan 8.370 nan 0.000 0.462 167 L N 2.318 123.673 121.223 0.221 0.000 2.361 167 L HA 0.357 4.699 4.340 0.004 0.000 0.278 167 L C -0.246 176.452 176.870 -0.288 0.000 1.113 167 L CA 0.650 55.649 54.840 0.265 0.000 0.849 167 L CB -0.170 42.145 42.059 0.426 0.000 1.155 167 L HN 0.190 nan 8.230 nan 0.000 0.452 168 K N 3.043 123.279 120.400 -0.274 0.000 2.610 168 K HA 0.430 4.752 4.320 0.004 0.000 0.278 168 K C -2.800 173.748 176.600 -0.087 0.000 0.964 168 K CA -1.506 54.494 56.287 -0.479 0.000 0.859 168 K CB 0.786 32.929 32.500 -0.596 0.000 1.434 168 K HN 0.017 nan 8.250 nan 0.000 0.410 169 P HA -0.241 nan 4.420 nan 0.000 0.218 169 P C 0.322 177.720 177.300 0.163 0.000 1.150 169 P CA 1.628 64.826 63.100 0.163 0.000 0.841 169 P CB 0.163 32.033 31.700 0.283 0.000 0.784 170 E N -1.291 118.964 120.200 0.093 0.000 2.150 170 E HA -0.100 4.252 4.350 0.004 0.000 0.193 170 E C 1.210 177.818 176.600 0.013 0.000 0.985 170 E CA 0.844 57.243 56.400 -0.001 0.000 0.814 170 E CB -0.581 29.014 29.700 -0.175 0.000 0.752 170 E HN 0.290 nan 8.360 nan 0.000 0.466 171 N N -0.071 118.642 118.700 0.021 0.000 2.322 171 N HA 0.065 4.807 4.740 0.004 0.000 0.194 171 N C -0.863 174.698 175.510 0.086 0.000 1.126 171 N CA 0.188 53.275 53.050 0.063 0.000 0.845 171 N CB 0.472 39.017 38.487 0.096 0.000 0.976 171 N HN 0.038 nan 8.380 nan 0.000 0.475 172 L N 1.200 122.459 121.223 0.059 0.000 2.305 172 L HA 0.458 4.800 4.340 0.004 0.000 0.284 172 L C -0.352 176.548 176.870 0.049 0.000 1.013 172 L CA -0.290 54.569 54.840 0.032 0.000 0.819 172 L CB 1.568 43.615 42.059 -0.021 0.000 1.227 172 L HN -0.125 nan 8.230 nan 0.000 0.417 173 L N 4.346 125.604 121.223 0.059 0.000 2.307 173 L HA 0.538 4.881 4.340 0.004 0.000 0.284 173 L C -0.435 176.477 176.870 0.070 0.000 1.023 173 L CA -0.803 54.082 54.840 0.074 0.000 0.810 173 L CB 1.759 43.861 42.059 0.071 0.000 1.231 173 L HN 0.319 nan 8.230 nan 0.000 0.423 174 I N 2.631 123.267 120.570 0.110 0.000 2.337 174 I HA 0.106 4.278 4.170 0.004 0.000 0.291 174 I C 0.242 176.424 176.117 0.108 0.000 1.046 174 I CA -0.352 61.024 61.300 0.128 0.000 1.324 174 I CB 0.414 38.551 38.000 0.228 0.000 1.409 174 I HN 0.601 nan 8.210 nan 0.000 0.494 175 D N 5.104 125.569 120.400 0.108 0.000 2.447 175 D HA 0.074 4.716 4.640 0.004 0.000 0.265 175 D C 0.789 177.121 176.300 0.053 0.000 1.250 175 D CA -0.416 53.622 54.000 0.062 0.000 1.046 175 D CB 0.568 41.413 40.800 0.075 0.000 1.095 175 D HN 0.447 nan 8.370 nan 0.000 0.555 176 Q N -1.257 118.553 119.800 0.017 0.000 2.173 176 Q HA -0.261 4.081 4.340 0.004 0.000 0.208 176 Q C 1.668 177.683 176.000 0.026 0.000 0.989 176 Q CA 1.845 57.650 55.803 0.003 0.000 0.872 176 Q CB -0.138 28.599 28.738 -0.003 0.000 0.909 176 Q HN 0.479 nan 8.270 nan 0.000 0.420 177 Q N -1.652 118.211 119.800 0.104 0.000 2.444 177 Q HA 0.113 4.456 4.340 0.004 0.000 0.206 177 Q C 0.922 177.083 176.000 0.269 0.000 0.948 177 Q CA 0.723 56.640 55.803 0.189 0.000 0.946 177 Q CB 0.715 29.614 28.738 0.267 0.000 1.027 177 Q HN 0.521 nan 8.270 nan 0.000 0.513 178 G N -1.158 107.765 108.800 0.205 0.000 2.176 178 G HA2 -0.306 3.656 3.960 0.004 0.000 0.253 178 G HA3 -0.306 3.656 3.960 0.004 0.000 0.253 178 G C -0.388 174.741 174.900 0.381 0.000 0.979 178 G CA -0.310 44.921 45.100 0.218 0.000 0.641 178 G HN 0.306 nan 8.290 nan 0.000 0.530 179 Y N 0.273 120.747 120.300 0.290 0.000 2.301 179 Y HA 0.635 5.187 4.550 0.003 0.000 0.325 179 Y C 1.484 177.440 175.900 0.093 0.000 1.203 179 Y CA -0.769 57.447 58.100 0.193 0.000 1.255 179 Y CB 0.724 39.289 38.460 0.175 0.000 1.232 179 Y HN 0.140 nan 8.280 nan 0.000 0.501 180 I N 3.196 123.835 120.570 0.115 0.000 2.638 180 I HA 0.087 4.259 4.170 0.004 0.000 0.286 180 I C -0.315 175.903 176.117 0.168 0.000 1.088 180 I CA -0.304 61.019 61.300 0.038 0.000 1.397 180 I CB 0.542 38.467 38.000 -0.125 0.000 1.414 180 I HN 0.374 nan 8.210 nan 0.000 0.566 181 Q N 5.193 125.068 119.800 0.125 0.000 2.303 181 Q HA 0.356 4.699 4.340 0.004 0.000 0.267 181 Q C -1.042 175.041 176.000 0.138 0.000 1.011 181 Q CA -0.597 55.295 55.803 0.148 0.000 0.740 181 Q CB 2.260 31.066 28.738 0.112 0.000 1.250 181 Q HN 0.367 nan 8.270 nan 0.000 0.458 182 V N 2.426 122.447 119.914 0.178 0.000 2.488 182 V HA 0.421 4.543 4.120 0.004 0.000 0.277 182 V C 0.666 176.950 176.094 0.317 0.000 1.046 182 V CA 0.148 62.552 62.300 0.174 0.000 0.986 182 V CB 1.375 33.251 31.823 0.088 0.000 0.989 182 V HN 0.719 nan 8.190 nan 0.000 0.475 183 T N 1.996 116.731 114.554 0.301 0.000 2.724 183 T HA 0.348 4.700 4.350 0.004 0.000 0.274 183 T C -0.746 174.204 174.700 0.417 0.000 0.984 183 T CA -0.358 61.959 62.100 0.361 0.000 1.024 183 T CB 1.068 70.059 68.868 0.205 0.000 1.320 183 T HN 0.856 nan 8.240 nan 0.000 0.555 184 D N 0.898 121.491 120.400 0.321 0.000 3.082 184 D HA -0.141 4.501 4.640 0.004 0.000 0.234 184 D C -0.682 175.741 176.300 0.205 0.000 1.159 184 D CA 0.390 54.498 54.000 0.180 0.000 0.875 184 D CB -0.840 39.960 40.800 -0.000 0.000 0.946 184 D HN 0.395 nan 8.370 nan 0.000 0.411 185 F N 0.216 120.228 119.950 0.103 0.000 2.660 185 F HA 0.234 4.763 4.527 0.003 0.000 0.297 185 F C 2.232 178.068 175.800 0.059 0.000 1.132 185 F CA 0.164 58.238 58.000 0.123 0.000 1.372 185 F CB 0.438 39.577 39.000 0.232 0.000 1.003 185 F HN 0.317 nan 8.300 nan 0.000 0.524 186 G N 0.019 108.869 108.800 0.084 0.000 2.440 186 G HA2 -0.271 3.691 3.960 0.004 0.000 0.218 186 G HA3 -0.271 3.691 3.960 0.004 0.000 0.218 186 G C 1.310 176.333 174.900 0.205 0.000 1.154 186 G CA 0.728 45.883 45.100 0.091 0.000 0.767 186 G HN 0.249 nan 8.290 nan 0.000 0.552 187 F N 1.568 121.458 119.950 -0.101 0.000 2.765 187 F HA 0.554 5.083 4.527 0.003 0.000 0.302 187 F C 1.552 177.309 175.800 -0.072 0.000 1.111 187 F CA -1.060 56.836 58.000 -0.174 0.000 1.359 187 F CB -0.700 38.147 39.000 -0.255 0.000 1.097 187 F HN 0.140 nan 8.300 nan 0.000 0.577 188 A N 1.157 124.066 122.820 0.149 0.000 2.401 188 A HA 0.459 4.781 4.320 0.004 0.000 0.259 188 A C 0.328 178.076 177.584 0.273 0.000 1.103 188 A CA -0.183 51.950 52.037 0.160 0.000 0.789 188 A CB 0.418 19.586 19.000 0.280 0.000 1.035 188 A HN 0.248 nan 8.150 nan 0.000 0.491 189 K N 1.168 121.690 120.400 0.204 0.000 2.469 189 K HA 0.453 4.775 4.320 0.004 0.000 0.254 189 K C -0.808 175.864 176.600 0.120 0.000 0.939 189 K CA -0.768 55.639 56.287 0.199 0.000 0.812 189 K CB 1.882 34.481 32.500 0.166 0.000 1.301 189 K HN 0.765 nan 8.250 nan 0.000 0.433 190 R N 2.681 123.257 120.500 0.127 0.000 2.207 190 R HA 0.428 4.770 4.340 0.004 0.000 0.334 190 R C -1.566 174.741 176.300 0.011 0.000 1.013 190 R CA -0.418 55.679 56.100 -0.006 0.000 0.858 190 R CB 1.107 31.324 30.300 -0.139 0.000 1.094 190 R HN 0.316 nan 8.270 nan 0.000 0.457 191 V N 4.623 124.508 119.914 -0.048 0.000 2.851 191 V HA 0.394 4.516 4.120 0.004 0.000 0.307 191 V C -1.611 174.435 176.094 -0.079 0.000 1.129 191 V CA -0.931 61.341 62.300 -0.046 0.000 0.932 191 V CB 2.343 34.128 31.823 -0.062 0.000 1.024 191 V HN 0.767 nan 8.190 nan 0.000 0.426 192 K N 5.130 125.498 120.400 -0.053 0.000 2.292 192 K HA 0.790 5.112 4.320 0.004 0.000 0.270 192 K C 0.463 177.032 176.600 -0.053 0.000 1.062 192 K CA 0.527 56.780 56.287 -0.056 0.000 0.916 192 K CB 1.209 33.690 32.500 -0.032 0.000 1.166 192 K HN 1.388 nan 8.250 nan 0.000 0.458 193 G N 2.502 111.253 108.800 -0.082 0.000 2.578 193 G HA2 -0.249 3.713 3.960 0.004 0.000 0.232 193 G HA3 -0.249 3.713 3.960 0.004 0.000 0.232 193 G C -1.056 173.736 174.900 -0.180 0.000 1.176 193 G CA -0.670 44.373 45.100 -0.095 0.000 0.968 193 G HN 0.615 nan 8.290 nan 0.000 0.583 194 R N 0.042 120.392 120.500 -0.250 0.000 2.720 194 R HA 0.777 5.120 4.340 0.004 0.000 0.272 194 R C -0.320 175.576 176.300 -0.672 0.000 0.991 194 R CA -0.092 55.674 56.100 -0.556 0.000 1.010 194 R CB 1.605 31.420 30.300 -0.808 0.000 1.141 194 R HN 0.906 nan 8.270 nan 0.000 0.494 195 T N -2.061 111.916 114.554 -0.961 0.000 2.924 195 T HA 0.529 4.881 4.350 0.004 0.000 0.291 195 T C -0.467 173.579 174.700 -1.090 0.000 1.045 195 T CA -0.865 60.798 62.100 -0.729 0.000 1.015 195 T CB 1.626 70.127 68.868 -0.612 0.000 1.103 195 T HN 0.546 nan 8.240 nan 0.000 0.496 199 C N 1.824 120.993 119.300 -0.217 0.000 2.456 199 C HA 1.019 5.481 4.460 0.004 0.000 0.325 199 C C 0.843 175.642 174.990 -0.318 0.000 1.217 199 C CA 0.356 59.094 59.018 -0.467 0.000 1.687 199 C CB 0.817 28.324 27.740 -0.388 0.000 2.270 199 C HN 1.043 nan 8.230 nan 0.000 0.499 200 G N 2.373 110.994 108.800 -0.298 0.000 2.331 200 G HA2 0.188 4.150 3.960 0.004 0.000 0.479 200 G HA3 0.188 4.150 3.960 0.004 0.000 0.479 200 G C -0.972 174.044 174.900 0.194 0.000 1.262 200 G CA -0.586 44.577 45.100 0.105 0.000 1.029 200 G HN 0.687 nan 8.290 nan 0.000 0.487 201 T N 2.448 117.137 114.554 0.225 0.000 2.797 201 T HA 0.593 4.946 4.350 0.004 0.000 0.279 201 T C -1.316 173.555 174.700 0.285 0.000 0.991 201 T CA -0.673 61.571 62.100 0.240 0.000 0.979 201 T CB 2.222 71.221 68.868 0.219 0.000 0.943 201 T HN 0.282 nan 8.240 nan 0.000 0.444 202 P HA -0.179 nan 4.420 nan 0.000 0.217 202 P C 1.096 178.572 177.300 0.294 0.000 1.158 202 P CA 1.287 64.577 63.100 0.316 0.000 0.887 202 P CB 0.242 32.028 31.700 0.143 0.000 0.792 203 E N -2.521 117.827 120.200 0.246 0.000 2.268 203 E HA -0.154 4.198 4.350 0.004 0.000 0.195 203 E C 1.443 178.101 176.600 0.096 0.000 0.995 203 E CA 1.048 57.549 56.400 0.167 0.000 0.836 203 E CB -0.708 29.050 29.700 0.096 0.000 0.763 203 E HN 0.480 nan 8.360 nan 0.000 0.491 204 Y N -0.254 120.209 120.300 0.272 0.000 2.458 204 Y HA 0.218 4.770 4.550 0.003 0.000 0.254 204 Y C 0.371 176.465 175.900 0.323 0.000 1.120 204 Y CA -0.305 57.985 58.100 0.317 0.000 1.282 204 Y CB 0.400 39.005 38.460 0.242 0.000 1.109 204 Y HN -0.112 nan 8.280 nan 0.000 0.526 205 L N 1.285 122.674 121.223 0.278 0.000 2.513 205 L HA 0.135 4.478 4.340 0.004 0.000 0.272 205 L C 0.720 177.434 176.870 -0.260 0.000 1.187 205 L CA -0.467 54.378 54.840 0.009 0.000 0.895 205 L CB 0.169 42.185 42.059 -0.072 0.000 1.147 205 L HN 0.094 nan 8.230 nan 0.000 0.483 206 A N 7.024 129.520 122.820 -0.540 0.000 2.407 206 A HA 0.300 4.622 4.320 0.004 0.000 0.248 206 A C -1.101 175.952 177.584 -0.884 0.000 1.082 206 A CA -1.173 50.167 52.037 -1.162 0.000 0.785 206 A CB 0.017 18.598 19.000 -0.698 0.000 1.020 206 A HN 0.657 nan 8.150 nan 0.000 0.489 207 P HA -0.241 nan 4.420 nan 0.000 0.217 207 P C 0.969 178.023 177.300 -0.409 0.000 1.148 207 P CA 1.716 64.456 63.100 -0.600 0.000 0.828 207 P CB 0.068 31.433 31.700 -0.557 0.000 0.783 208 E N 0.298 120.272 120.200 -0.377 0.000 2.208 208 E HA -0.105 4.247 4.350 0.004 0.000 0.193 208 E C 2.184 178.636 176.600 -0.247 0.000 0.988 208 E CA 0.834 57.088 56.400 -0.243 0.000 0.828 208 E CB -1.048 28.553 29.700 -0.165 0.000 0.763 208 E HN 0.314 nan 8.360 nan 0.000 0.478 209 I N 1.191 121.518 120.570 -0.405 0.000 2.233 209 I HA -0.202 3.970 4.170 0.004 0.000 0.243 209 I C 2.715 178.627 176.117 -0.343 0.000 1.093 209 I CA 0.911 61.943 61.300 -0.446 0.000 1.380 209 I CB -0.322 37.289 38.000 -0.649 0.000 1.067 209 I HN -0.017 nan 8.210 nan 0.000 0.413 210 I N 0.847 121.171 120.570 -0.410 0.000 2.208 210 I HA -0.284 3.888 4.170 0.004 0.000 0.245 210 I C 1.958 177.893 176.117 -0.303 0.000 1.097 210 I CA 1.549 62.574 61.300 -0.459 0.000 1.363 210 I CB -0.225 37.479 38.000 -0.495 0.000 1.051 210 I HN 0.220 nan 8.210 nan 0.000 0.413 211 L N 0.146 121.233 121.223 -0.226 0.000 2.627 211 L HA 0.111 4.453 4.340 0.004 0.000 0.232 211 L C 0.751 177.571 176.870 -0.084 0.000 1.150 211 L CA -0.086 54.669 54.840 -0.142 0.000 0.917 211 L CB -0.293 41.691 42.059 -0.125 0.000 1.104 211 L HN 0.151 nan 8.230 nan 0.000 0.445 212 S N 0.350 116.001 115.700 -0.081 0.000 3.614 212 S HA -0.178 4.294 4.470 0.004 0.000 0.360 212 S C 0.433 175.068 174.600 0.058 0.000 1.023 212 S CA 0.904 59.106 58.200 0.003 0.000 1.114 212 S CB -1.148 62.062 63.200 0.017 0.000 0.907 212 S HN 0.483 nan 8.310 nan 0.000 0.470 213 K N 0.445 120.852 120.400 0.012 0.000 2.098 213 K HA 0.499 4.821 4.320 0.004 0.000 0.244 213 K C 0.947 177.465 176.600 -0.135 0.000 1.014 213 K CA -0.189 56.096 56.287 -0.003 0.000 0.917 213 K CB 0.541 33.016 32.500 -0.042 0.000 1.072 213 K HN 0.262 nan 8.250 nan 0.000 0.477 214 G N 1.845 110.435 108.800 -0.350 0.000 2.365 214 G HA2 0.249 4.211 3.960 0.004 0.000 0.293 214 G HA3 0.249 4.211 3.960 0.004 0.000 0.293 214 G C -0.745 173.787 174.900 -0.613 0.000 1.128 214 G CA -0.160 44.278 45.100 -1.104 0.000 0.971 214 G HN 0.504 nan 8.290 nan 0.000 0.422 215 Y N 1.098 121.054 120.300 -0.573 0.000 2.534 215 Y HA 0.674 5.227 4.550 0.004 0.000 0.329 215 Y C 0.220 175.927 175.900 -0.321 0.000 1.154 215 Y CA -1.653 56.233 58.100 -0.355 0.000 1.192 215 Y CB 1.216 39.508 38.460 -0.279 0.000 1.275 215 Y HN 0.655 nan 8.280 nan 0.000 0.491 216 N N -0.385 118.297 118.700 -0.031 0.000 3.201 216 N HA 0.258 5.000 4.740 0.004 0.000 0.344 216 N C 0.256 175.743 175.510 -0.039 0.000 1.465 216 N CA -0.971 52.023 53.050 -0.093 0.000 0.731 216 N CB 1.192 39.612 38.487 -0.111 0.000 1.677 216 N HN 0.695 nan 8.380 nan 0.000 0.631 217 K N -1.200 119.101 120.400 -0.164 0.000 2.366 217 K HA -0.186 4.136 4.320 0.004 0.000 0.202 217 K C 1.545 178.091 176.600 -0.089 0.000 1.045 217 K CA 1.551 57.638 56.287 -0.333 0.000 0.934 217 K CB -0.502 31.593 32.500 -0.676 0.000 0.746 217 K HN 0.502 nan 8.250 nan 0.000 0.470 218 A N 1.507 124.409 122.820 0.136 0.000 2.070 218 A HA -0.056 4.266 4.320 0.004 0.000 0.220 218 A C 2.270 180.024 177.584 0.282 0.000 1.159 218 A CA 1.249 53.497 52.037 0.351 0.000 0.656 218 A CB -0.491 18.661 19.000 0.254 0.000 0.800 218 A HN 0.186 nan 8.150 nan 0.000 0.453 219 V N 0.432 120.410 119.914 0.106 0.000 2.407 219 V HA -0.241 3.881 4.120 0.004 0.000 0.248 219 V C 1.954 178.111 176.094 0.105 0.000 1.055 219 V CA 2.406 64.733 62.300 0.044 0.000 1.049 219 V CB -0.640 31.125 31.823 -0.097 0.000 0.662 219 V HN 0.518 nan 8.190 nan 0.000 0.455 220 D N -1.531 118.832 120.400 -0.062 0.000 2.269 220 D HA -0.119 4.523 4.640 0.004 0.000 0.208 220 D C 1.833 178.142 176.300 0.015 0.000 0.963 220 D CA 0.884 54.752 54.000 -0.221 0.000 0.864 220 D CB -0.158 40.138 40.800 -0.840 0.000 0.936 220 D HN 0.642 nan 8.370 nan 0.000 0.505 221 W N -0.197 121.313 121.300 0.349 0.000 2.576 221 W HA 0.058 4.720 4.660 0.004 0.000 0.270 221 W C 2.198 178.932 176.519 0.358 0.000 1.255 221 W CA -0.565 57.007 57.345 0.378 0.000 1.314 221 W CB -0.266 29.387 29.460 0.322 0.000 1.101 221 W HN 0.010 nan 8.180 nan 0.000 0.595 222 W N 1.553 123.075 121.300 0.370 0.000 2.379 222 W HA -0.191 4.471 4.660 0.003 0.000 0.307 222 W C 2.029 178.720 176.519 0.286 0.000 1.200 222 W CA 2.370 59.875 57.345 0.267 0.000 1.297 222 W CB -0.812 28.747 29.460 0.165 0.000 1.140 222 W HN -0.101 nan 8.180 nan 0.000 0.507 223 A N 0.957 124.116 122.820 0.565 0.000 1.940 223 A HA -0.233 4.090 4.320 0.004 0.000 0.219 223 A C 1.964 179.842 177.584 0.489 0.000 1.176 223 A CA 1.818 54.201 52.037 0.577 0.000 0.631 223 A CB -1.148 18.172 19.000 0.533 0.000 0.814 223 A HN 0.348 nan 8.150 nan 0.000 0.446 224 L N 0.060 121.554 121.223 0.451 0.000 2.093 224 L HA 0.001 4.344 4.340 0.004 0.000 0.208 224 L C 2.375 179.399 176.870 0.257 0.000 1.085 224 L CA 2.209 57.276 54.840 0.379 0.000 0.755 224 L CB -1.045 41.302 42.059 0.481 0.000 0.904 224 L HN 0.292 nan 8.230 nan 0.000 0.435 225 G N -1.129 107.769 108.800 0.164 0.000 2.418 225 G HA2 -0.195 3.767 3.960 0.004 0.000 0.217 225 G HA3 -0.195 3.767 3.960 0.004 0.000 0.217 225 G C 1.501 176.362 174.900 -0.065 0.000 1.158 225 G CA 1.090 46.184 45.100 -0.011 0.000 0.771 225 G HN 0.333 nan 8.290 nan 0.000 0.545 226 V N 0.725 120.573 119.914 -0.111 0.000 2.307 226 V HA -0.114 4.009 4.120 0.004 0.000 0.245 226 V C 2.659 178.775 176.094 0.037 0.000 1.045 226 V CA 1.595 63.781 62.300 -0.190 0.000 1.024 226 V CB -0.493 31.094 31.823 -0.394 0.000 0.651 226 V HN 0.358 nan 8.190 nan 0.000 0.449 227 L N 0.014 121.430 121.223 0.321 0.000 2.046 227 L HA -0.134 4.208 4.340 0.004 0.000 0.208 227 L C 2.165 179.172 176.870 0.229 0.000 1.077 227 L CA 1.930 57.003 54.840 0.387 0.000 0.747 227 L CB -0.447 41.843 42.059 0.385 0.000 0.896 227 L HN 0.226 nan 8.230 nan 0.000 0.432 228 I N -1.856 118.809 120.570 0.159 0.000 2.252 228 I HA -0.299 3.873 4.170 0.004 0.000 0.245 228 I C 2.352 178.475 176.117 0.011 0.000 1.102 228 I CA 1.364 62.702 61.300 0.064 0.000 1.385 228 I CB -0.509 37.442 38.000 -0.082 0.000 1.064 228 I HN 0.319 nan 8.210 nan 0.000 0.414 229 Y N 1.813 122.066 120.300 -0.079 0.000 2.097 229 Y HA -0.334 4.218 4.550 0.003 0.000 0.282 229 Y C 2.611 178.507 175.900 -0.007 0.000 1.152 229 Y CA 2.172 60.275 58.100 0.005 0.000 1.136 229 Y CB -0.326 38.106 38.460 -0.047 0.000 0.975 229 Y HN 0.155 nan 8.280 nan 0.000 0.498 230 E N -0.532 119.815 120.200 0.244 0.000 2.153 230 E HA -0.231 4.121 4.350 0.004 0.000 0.194 230 E C 2.142 178.730 176.600 -0.020 0.000 0.988 230 E CA 1.464 57.933 56.400 0.114 0.000 0.811 230 E CB -0.168 29.625 29.700 0.154 0.000 0.746 230 E HN 0.557 nan 8.360 nan 0.000 0.466 231 M N -0.338 119.274 119.600 0.020 0.000 2.132 231 M HA -0.087 4.395 4.480 0.004 0.000 0.263 231 M C 2.357 178.640 176.300 -0.028 0.000 1.065 231 M CA 1.430 56.708 55.300 -0.036 0.000 1.122 231 M CB -0.004 32.774 32.600 0.296 0.000 1.365 231 M HN 0.167 nan 8.290 nan 0.000 0.411 232 A N -0.425 122.398 122.820 0.004 0.000 2.072 232 A HA 0.269 4.591 4.320 0.004 0.000 0.216 232 A C 2.149 179.841 177.584 0.179 0.000 1.156 232 A CA 1.305 53.361 52.037 0.030 0.000 0.701 232 A CB -0.394 18.444 19.000 -0.270 0.000 0.816 232 A HN 0.458 nan 8.150 nan 0.000 0.458 233 A N -2.159 120.657 122.820 -0.007 0.000 2.014 233 A HA 0.441 4.764 4.320 0.004 0.000 0.210 233 A C 1.843 179.196 177.584 -0.386 0.000 1.188 233 A CA 1.264 53.123 52.037 -0.296 0.000 0.731 233 A CB -0.404 18.004 19.000 -0.986 0.000 0.858 233 A HN 1.735 nan 8.150 nan 0.000 0.464 234 G N -2.098 106.544 108.800 -0.263 0.000 2.157 234 G HA2 -0.229 3.733 3.960 0.004 0.000 0.239 234 G HA3 -0.229 3.733 3.960 0.004 0.000 0.239 234 G C 0.020 174.934 174.900 0.023 0.000 0.982 234 G CA 0.657 45.675 45.100 -0.136 0.000 0.650 234 G HN 1.661 nan 8.290 nan 0.000 0.527 235 Y N -2.425 117.902 120.300 0.045 0.000 2.592 235 Y HA 0.742 5.294 4.550 0.003 0.000 0.334 235 Y C -2.870 173.105 175.900 0.124 0.000 1.136 235 Y CA -2.571 55.564 58.100 0.059 0.000 1.042 235 Y CB 0.653 39.134 38.460 0.034 0.000 1.325 235 Y HN 0.075 nan 8.280 nan 0.000 0.457 236 P HA 0.123 nan 4.420 nan 0.000 0.272 236 P C -2.163 174.989 177.300 -0.247 0.000 1.223 236 P CA -1.335 61.747 63.100 -0.031 0.000 0.784 236 P CB 1.508 33.176 31.700 -0.054 0.000 0.923 237 P HA -0.070 nan 4.420 nan 0.000 0.218 237 P C -0.107 176.545 177.300 -1.079 0.000 1.149 237 P CA 1.405 63.601 63.100 -1.506 0.000 0.817 237 P CB 0.059 30.442 31.700 -2.195 0.000 0.785 238 F N -0.263 119.539 119.950 -0.246 0.000 2.434 238 F HA 0.583 5.112 4.527 0.003 0.000 0.355 238 F C 0.405 176.154 175.800 -0.085 0.000 1.115 238 F CA -1.088 56.835 58.000 -0.129 0.000 1.010 238 F CB 1.009 39.970 39.000 -0.064 0.000 1.234 238 F HN -0.194 nan 8.300 nan 0.000 0.439 239 F N 1.150 121.137 119.950 0.062 0.000 2.601 239 F HA 0.956 5.485 4.527 0.004 0.000 0.309 239 F C -0.716 175.087 175.800 0.004 0.000 1.089 239 F CA -1.004 57.013 58.000 0.028 0.000 0.940 239 F CB 1.260 40.266 39.000 0.010 0.000 1.273 239 F HN 0.955 nan 8.300 nan 0.000 0.450 240 A N 0.806 123.619 122.820 -0.013 0.000 2.515 240 A HA 0.583 4.905 4.320 0.004 0.000 0.292 240 A C -0.037 177.526 177.584 -0.035 0.000 1.065 240 A CA 0.193 52.212 52.037 -0.030 0.000 0.641 240 A CB 0.325 19.301 19.000 -0.040 0.000 1.306 240 A HN 0.756 nan 8.150 nan 0.000 0.441 241 D N -0.114 120.263 120.400 -0.037 0.000 2.110 241 D HA 0.181 4.823 4.640 0.004 0.000 0.202 241 D C 1.256 177.528 176.300 -0.046 0.000 0.975 241 D CA 2.123 56.104 54.000 -0.033 0.000 0.839 241 D CB 0.087 40.871 40.800 -0.026 0.000 0.996 241 D HN 0.913 nan 8.370 nan 0.000 0.464 242 Q N 1.126 120.890 119.800 -0.061 0.000 2.243 242 Q HA 0.273 4.615 4.340 0.004 0.000 0.252 242 Q C -2.129 173.778 176.000 -0.154 0.000 0.909 242 Q CA -1.497 54.258 55.803 -0.081 0.000 0.922 242 Q CB 0.869 29.570 28.738 -0.061 0.000 1.215 242 Q HN -0.083 nan 8.270 nan 0.000 0.427 243 P HA -0.181 nan 4.420 nan 0.000 0.217 243 P C 1.259 178.102 177.300 -0.761 0.000 1.148 243 P CA 1.258 64.068 63.100 -0.483 0.000 0.834 243 P CB 0.205 31.688 31.700 -0.361 0.000 0.783 244 I N -0.361 120.010 120.570 -0.333 0.000 2.286 244 I HA -0.264 3.908 4.170 0.004 0.000 0.248 244 I C 1.875 177.926 176.117 -0.111 0.000 1.115 244 I CA 1.804 63.026 61.300 -0.129 0.000 1.392 244 I CB -0.757 37.235 38.000 -0.013 0.000 1.065 244 I HN -0.042 nan 8.210 nan 0.000 0.418 245 Q N 0.157 119.881 119.800 -0.126 0.000 2.172 245 Q HA -0.054 4.288 4.340 0.004 0.000 0.200 245 Q C 2.294 178.247 176.000 -0.078 0.000 0.964 245 Q CA 1.734 57.493 55.803 -0.074 0.000 0.855 245 Q CB -0.158 28.545 28.738 -0.059 0.000 0.918 245 Q HN 0.566 nan 8.270 nan 0.000 0.444 246 I N -0.348 120.124 120.570 -0.164 0.000 2.315 246 I HA -0.242 3.930 4.170 0.004 0.000 0.248 246 I C 1.563 177.652 176.117 -0.047 0.000 1.117 246 I CA 0.929 62.163 61.300 -0.109 0.000 1.404 246 I CB -0.192 37.699 38.000 -0.180 0.000 1.071 246 I HN 0.173 nan 8.210 nan 0.000 0.419 247 Y N 1.348 121.614 120.300 -0.056 0.000 2.293 247 Y HA -0.169 4.384 4.550 0.004 0.000 0.291 247 Y C 2.949 178.775 175.900 -0.122 0.000 1.137 247 Y CA 1.088 59.126 58.100 -0.104 0.000 1.202 247 Y CB -1.412 36.998 38.460 -0.083 0.000 0.990 247 Y HN 0.296 nan 8.280 nan 0.000 0.537 248 E N 1.100 121.336 120.200 0.060 0.000 2.072 248 E HA -0.180 4.173 4.350 0.004 0.000 0.191 248 E C 1.963 178.545 176.600 -0.030 0.000 0.985 248 E CA 1.633 58.037 56.400 0.007 0.000 0.801 248 E CB -0.670 29.034 29.700 0.007 0.000 0.750 248 E HN 0.564 nan 8.360 nan 0.000 0.452 249 K N -0.507 119.877 120.400 -0.027 0.000 2.097 249 K HA 0.087 4.410 4.320 0.004 0.000 0.205 249 K C 2.303 178.753 176.600 -0.249 0.000 1.050 249 K CA 1.247 57.526 56.287 -0.012 0.000 0.938 249 K CB -0.177 32.406 32.500 0.137 0.000 0.718 249 K HN 0.398 nan 8.250 nan 0.000 0.442 250 I N 1.008 121.291 120.570 -0.479 0.000 2.233 250 I HA -0.223 3.949 4.170 0.004 0.000 0.243 250 I C 2.311 178.185 176.117 -0.405 0.000 1.093 250 I CA 0.930 61.751 61.300 -0.799 0.000 1.380 250 I CB -0.407 37.278 38.000 -0.526 0.000 1.067 250 I HN -0.022 nan 8.210 nan 0.000 0.413 251 V N -1.199 118.564 119.914 -0.252 0.000 2.759 251 V HA -0.156 3.966 4.120 0.004 0.000 0.256 251 V C 2.373 178.404 176.094 -0.105 0.000 1.080 251 V CA 1.875 64.064 62.300 -0.186 0.000 1.101 251 V CB -1.027 30.713 31.823 -0.138 0.000 0.698 251 V HN 0.525 nan 8.190 nan 0.000 0.477 252 S N -0.214 115.441 115.700 -0.075 0.000 2.421 252 S HA 0.437 4.909 4.470 0.004 0.000 0.224 252 S C 1.707 176.326 174.600 0.032 0.000 1.035 252 S CA 1.138 59.328 58.200 -0.016 0.000 0.953 252 S CB 0.170 63.369 63.200 -0.002 0.000 0.810 252 S HN 1.626 nan 8.310 nan 0.000 0.497 253 G N 1.814 110.642 108.800 0.048 0.000 2.972 253 G HA2 0.085 4.047 3.960 0.004 0.000 0.265 253 G HA3 0.085 4.047 3.960 0.004 0.000 0.265 253 G C 0.553 175.596 174.900 0.239 0.000 1.506 253 G CA 1.002 46.218 45.100 0.193 0.000 1.016 253 G HN 1.524 nan 8.290 nan 0.000 0.563 254 K N -1.812 118.664 120.400 0.126 0.000 3.653 254 K HA 0.210 4.532 4.320 0.004 0.000 0.275 254 K C 1.137 177.732 176.600 -0.008 0.000 0.962 254 K CA 1.956 58.276 56.287 0.056 0.000 0.773 254 K CB -2.193 30.339 32.500 0.053 0.000 1.463 254 K HN 2.330 nan 8.250 nan 0.000 0.450 255 V N 1.239 121.070 119.914 -0.138 0.000 2.356 255 V HA 0.679 4.801 4.120 0.004 0.000 0.258 255 V C 0.874 176.570 176.094 -0.663 0.000 1.065 255 V CA 0.399 62.403 62.300 -0.494 0.000 0.935 255 V CB 0.398 31.824 31.823 -0.663 0.000 1.061 255 V HN 1.348 nan 8.190 nan 0.000 0.484 256 R N 6.320 126.561 120.500 -0.432 0.000 2.248 256 R HA 0.509 4.851 4.340 0.004 0.000 0.328 256 R C -0.585 175.530 176.300 -0.308 0.000 1.067 256 R CA -0.225 55.704 56.100 -0.285 0.000 0.924 256 R CB -0.021 30.200 30.300 -0.131 0.000 1.013 256 R HN 0.761 nan 8.270 nan 0.000 0.454 257 F N 3.185 123.095 119.950 -0.067 0.000 2.384 257 F HA 0.365 4.894 4.527 0.004 0.000 0.338 257 F C -1.359 174.172 175.800 -0.448 0.000 1.103 257 F CA -2.126 55.713 58.000 -0.269 0.000 1.157 257 F CB 1.494 40.397 39.000 -0.162 0.000 1.167 257 F HN 0.431 nan 8.300 nan 0.000 0.529 258 P HA -0.016 nan 4.420 nan 0.000 0.265 258 P C 0.485 177.539 177.300 -0.411 0.000 1.193 258 P CA 0.151 62.890 63.100 -0.602 0.000 0.765 258 P CB 0.696 31.776 31.700 -1.034 0.000 0.823 259 S N 1.850 117.464 115.700 -0.144 0.000 2.419 259 S HA -0.251 4.221 4.470 0.004 0.000 0.235 259 S C 1.515 176.113 174.600 -0.004 0.000 1.019 259 S CA 1.517 59.691 58.200 -0.044 0.000 0.982 259 S CB -1.317 61.891 63.200 0.014 0.000 0.789 259 S HN 0.735 nan 8.310 nan 0.000 0.490 260 H N -0.810 118.274 119.070 0.023 0.000 2.556 260 H HA 0.356 4.915 4.556 0.004 0.000 0.268 260 H C -0.098 175.348 175.328 0.197 0.000 0.996 260 H CA -0.353 55.745 56.048 0.085 0.000 1.157 260 H CB -0.541 29.265 29.762 0.074 0.000 1.355 260 H HN 0.262 nan 8.280 nan 0.000 0.597 261 F N 2.864 122.541 119.950 -0.456 0.000 2.495 261 F HA 0.157 4.686 4.527 0.003 0.000 0.365 261 F C 0.938 176.621 175.800 -0.196 0.000 1.090 261 F CA -1.048 56.738 58.000 -0.357 0.000 1.235 261 F CB 0.522 39.265 39.000 -0.428 0.000 1.119 261 F HN 0.302 nan 8.300 nan 0.000 0.562 262 S N 1.417 117.105 115.700 -0.020 0.000 2.593 262 S HA 0.125 4.597 4.470 0.004 0.000 0.269 262 S C 1.167 175.725 174.600 -0.071 0.000 1.334 262 S CA -0.392 57.800 58.200 -0.014 0.000 1.015 262 S CB 1.063 64.282 63.200 0.033 0.000 0.912 262 S HN 0.539 nan 8.310 nan 0.000 0.541 263 S N 1.081 116.755 115.700 -0.044 0.000 2.400 263 S HA -0.115 4.357 4.470 0.004 0.000 0.232 263 S C 1.237 175.799 174.600 -0.064 0.000 1.025 263 S CA 1.386 59.545 58.200 -0.068 0.000 0.993 263 S CB -0.557 62.626 63.200 -0.029 0.000 0.808 263 S HN 0.780 nan 8.310 nan 0.000 0.478 264 D N 1.181 121.594 120.400 0.022 0.000 2.178 264 D HA 0.021 4.664 4.640 0.004 0.000 0.202 264 D C 1.844 178.108 176.300 -0.060 0.000 0.974 264 D CA 0.482 54.570 54.000 0.146 0.000 0.841 264 D CB -0.240 40.736 40.800 0.295 0.000 0.953 264 D HN 0.284 nan 8.370 nan 0.000 0.478 265 L N 0.594 121.617 121.223 -0.333 0.000 2.044 265 L HA -0.136 4.206 4.340 0.004 0.000 0.205 265 L C 2.225 178.655 176.870 -0.733 0.000 1.075 265 L CA 1.160 55.454 54.840 -0.910 0.000 0.747 265 L CB -0.027 41.447 42.059 -0.976 0.000 0.903 265 L HN -0.051 nan 8.230 nan 0.000 0.435 266 K N -0.399 119.616 120.400 -0.642 0.000 2.103 266 K HA -0.259 4.063 4.320 0.004 0.000 0.207 266 K C 1.609 177.844 176.600 -0.608 0.000 1.048 266 K CA 1.952 57.666 56.287 -0.955 0.000 0.930 266 K CB -0.132 31.899 32.500 -0.782 0.000 0.716 266 K HN 0.311 nan 8.250 nan 0.000 0.444 267 D N 0.496 120.694 120.400 -0.337 0.000 2.103 267 D HA -0.128 4.514 4.640 0.004 0.000 0.199 267 D C 1.801 177.927 176.300 -0.290 0.000 0.978 267 D CA 0.466 54.356 54.000 -0.182 0.000 0.829 267 D CB 0.080 40.897 40.800 0.029 0.000 0.981 267 D HN -0.026 nan 8.370 nan 0.000 0.464 268 L N 0.361 121.292 121.223 -0.485 0.000 2.042 268 L HA -0.084 4.258 4.340 0.004 0.000 0.210 268 L C 2.020 178.640 176.870 -0.418 0.000 1.076 268 L CA 1.572 56.005 54.840 -0.678 0.000 0.749 268 L CB -0.480 41.064 42.059 -0.858 0.000 0.893 268 L HN 0.205 nan 8.230 nan 0.000 0.432 269 L N -0.754 120.262 121.223 -0.345 0.000 2.141 269 L HA -0.180 4.162 4.340 0.004 0.000 0.209 269 L C 3.060 179.931 176.870 0.000 0.000 1.094 269 L CA 1.274 56.046 54.840 -0.113 0.000 0.763 269 L CB -0.868 41.257 42.059 0.109 0.000 0.908 269 L HN 0.331 nan 8.230 nan 0.000 0.437 270 R N 0.537 121.047 120.500 0.016 0.000 2.189 270 R HA -0.138 4.204 4.340 0.004 0.000 0.223 270 R C 1.624 177.875 176.300 -0.082 0.000 1.092 270 R CA 1.886 58.017 56.100 0.051 0.000 0.989 270 R CB -1.576 28.755 30.300 0.051 0.000 0.876 270 R HN 0.588 nan 8.270 nan 0.000 0.457 271 N N -0.414 118.130 118.700 -0.259 0.000 2.336 271 N HA 0.126 4.868 4.740 0.004 0.000 0.177 271 N C 1.717 177.129 175.510 -0.163 0.000 1.018 271 N CA 0.932 53.727 53.050 -0.424 0.000 0.878 271 N CB 0.128 37.851 38.487 -1.274 0.000 0.997 271 N HN 0.300 nan 8.380 nan 0.000 0.433 272 L N 0.453 121.624 121.223 -0.088 0.000 2.127 272 L HA 0.063 4.405 4.340 0.004 0.000 0.203 272 L C 0.817 177.691 176.870 0.006 0.000 1.080 272 L CA 0.644 55.529 54.840 0.075 0.000 0.768 272 L CB -0.062 42.045 42.059 0.081 0.000 0.924 272 L HN 0.150 nan 8.230 nan 0.000 0.444 273 L N 0.970 122.087 121.223 -0.177 0.000 2.955 273 L HA 0.111 4.453 4.340 0.004 0.000 0.238 273 L C 0.143 177.028 176.870 0.025 0.000 1.359 273 L CA -0.311 54.241 54.840 -0.479 0.000 1.214 273 L CB -0.380 41.377 42.059 -0.503 0.000 1.600 273 L HN 0.168 nan 8.230 nan 0.000 0.442 274 Q N 0.620 120.566 119.800 0.243 0.000 2.349 274 Q HA 0.116 4.458 4.340 0.004 0.000 0.254 274 Q C 0.923 177.186 176.000 0.437 0.000 0.980 274 Q CA -0.232 55.738 55.803 0.279 0.000 0.924 274 Q CB 1.580 30.424 28.738 0.177 0.000 1.209 274 Q HN 0.292 nan 8.270 nan 0.000 0.445 275 V N 0.602 120.741 119.914 0.375 0.000 2.594 275 V HA -0.050 4.072 4.120 0.004 0.000 0.253 275 V C 0.611 176.748 176.094 0.071 0.000 1.069 275 V CA 1.523 63.935 62.300 0.188 0.000 1.082 275 V CB -0.404 31.481 31.823 0.104 0.000 0.680 275 V HN 0.703 nan 8.190 nan 0.000 0.469 276 D N 0.225 120.684 120.400 0.100 0.000 2.380 276 D HA 0.212 4.854 4.640 0.004 0.000 0.230 276 D C 0.943 177.297 176.300 0.091 0.000 1.154 276 D CA -0.184 53.856 54.000 0.067 0.000 0.859 276 D CB 1.138 41.976 40.800 0.063 0.000 1.045 276 D HN 0.279 nan 8.370 nan 0.000 0.495 277 L N 3.465 124.726 121.223 0.063 0.000 2.010 277 L HA -0.304 4.038 4.340 0.004 0.000 0.219 277 L C 1.985 178.907 176.870 0.087 0.000 1.077 277 L CA 2.252 57.135 54.840 0.072 0.000 0.773 277 L CB -0.378 41.694 42.059 0.022 0.000 0.892 277 L HN 0.557 nan 8.230 nan 0.000 0.436 278 T N -4.153 110.440 114.554 0.065 0.000 3.163 278 T HA -0.092 4.261 4.350 0.004 0.000 0.260 278 T C 1.332 176.080 174.700 0.081 0.000 1.156 278 T CA 0.786 62.923 62.100 0.063 0.000 1.072 278 T CB -0.155 68.739 68.868 0.043 0.000 0.937 278 T HN 0.423 nan 8.240 nan 0.000 0.528 279 K N 0.082 120.543 120.400 0.103 0.000 2.447 279 K HA 0.270 4.592 4.320 0.004 0.000 0.205 279 K C 0.554 177.258 176.600 0.173 0.000 1.059 279 K CA -0.426 55.935 56.287 0.124 0.000 1.065 279 K CB 0.845 33.406 32.500 0.102 0.000 0.885 279 K HN 0.191 nan 8.250 nan 0.000 0.545 280 R N 1.094 121.707 120.500 0.189 0.000 2.357 280 R HA 0.155 4.497 4.340 0.004 0.000 0.296 280 R C -0.657 175.821 176.300 0.297 0.000 1.052 280 R CA -0.514 55.731 56.100 0.242 0.000 0.988 280 R CB 0.399 30.863 30.300 0.272 0.000 1.025 280 R HN -0.198 nan 8.270 nan 0.000 0.469 281 F N 2.708 122.678 119.950 0.034 0.000 2.607 281 F HA 0.135 4.664 4.527 0.004 0.000 0.374 281 F C 1.661 177.305 175.800 -0.260 0.000 1.104 281 F CA 1.502 59.459 58.000 -0.072 0.000 1.296 281 F CB 0.961 39.932 39.000 -0.048 0.000 1.085 281 F HN 0.902 nan 8.300 nan 0.000 0.584 282 G N 2.940 111.502 108.800 -0.397 0.000 2.299 282 G HA2 -0.396 3.567 3.960 0.004 0.000 0.237 282 G HA3 -0.396 3.567 3.960 0.004 0.000 0.237 282 G C 1.225 175.920 174.900 -0.341 0.000 1.027 282 G CA 0.551 45.115 45.100 -0.894 0.000 0.619 282 G HN 0.624 nan 8.290 nan 0.000 0.513 283 N N 0.308 118.973 118.700 -0.059 0.000 2.432 283 N HA 0.222 4.964 4.740 0.004 0.000 0.174 283 N C 1.420 176.948 175.510 0.030 0.000 1.037 283 N CA 0.770 53.866 53.050 0.078 0.000 0.892 283 N CB -0.055 38.527 38.487 0.158 0.000 1.049 283 N HN 0.847 nan 8.380 nan 0.000 0.442 284 L N -2.257 118.972 121.223 0.010 0.000 2.453 284 L HA 0.509 4.851 4.340 0.004 0.000 0.261 284 L C 1.617 178.461 176.870 -0.043 0.000 1.179 284 L CA -0.450 54.393 54.840 0.005 0.000 0.813 284 L CB 0.015 42.096 42.059 0.035 0.000 1.110 284 L HN 0.046 nan 8.230 nan 0.000 0.466 285 K N 1.958 122.340 120.400 -0.031 0.000 2.097 285 K HA -0.383 3.939 4.320 0.004 0.000 0.217 285 K C 1.611 178.169 176.600 -0.070 0.000 0.806 285 K CA 2.973 59.236 56.287 -0.040 0.000 1.017 285 K CB -2.299 30.183 32.500 -0.031 0.000 0.803 285 K HN 0.962 nan 8.250 nan 0.000 0.628 286 N N 1.315 119.954 118.700 -0.102 0.000 2.396 286 N HA -0.134 4.608 4.740 0.004 0.000 0.191 286 N C 1.395 176.804 175.510 -0.169 0.000 1.015 286 N CA 1.917 54.885 53.050 -0.137 0.000 0.893 286 N CB -0.564 37.817 38.487 -0.177 0.000 0.956 286 N HN 1.035 nan 8.380 nan 0.000 0.445 287 G N 0.087 108.780 108.800 -0.178 0.000 2.527 287 G HA2 -0.345 3.617 3.960 0.004 0.000 0.268 287 G HA3 -0.345 3.617 3.960 0.004 0.000 0.268 287 G C 0.759 175.466 174.900 -0.322 0.000 1.175 287 G CA 0.185 45.178 45.100 -0.179 0.000 0.962 287 G HN 0.261 nan 8.290 nan 0.000 0.560 288 V N 1.312 121.057 119.914 -0.282 0.000 2.720 288 V HA -0.107 4.015 4.120 0.004 0.000 0.256 288 V C 2.407 178.261 176.094 -0.399 0.000 1.082 288 V CA 3.094 65.157 62.300 -0.396 0.000 1.101 288 V CB -0.863 30.854 31.823 -0.176 0.000 0.693 288 V HN 0.623 nan 8.190 nan 0.000 0.479 289 N N 0.168 118.676 118.700 -0.321 0.000 2.381 289 N HA -0.125 4.617 4.740 0.004 0.000 0.182 289 N C 1.444 176.771 175.510 -0.305 0.000 1.025 289 N CA 1.352 54.225 53.050 -0.295 0.000 0.888 289 N CB -0.141 38.218 38.487 -0.212 0.000 0.965 289 N HN 0.554 nan 8.380 nan 0.000 0.438 290 D N 0.445 120.583 120.400 -0.437 0.000 2.149 290 D HA -0.122 4.520 4.640 0.004 0.000 0.198 290 D C 1.742 177.739 176.300 -0.505 0.000 0.990 290 D CA 0.952 54.536 54.000 -0.693 0.000 0.839 290 D CB 0.057 40.056 40.800 -1.335 0.000 0.948 290 D HN 0.388 nan 8.370 nan 0.000 0.460 291 I N 0.794 121.168 120.570 -0.327 0.000 2.339 291 I HA -0.152 4.020 4.170 0.004 0.000 0.245 291 I C 2.399 178.564 176.117 0.079 0.000 1.096 291 I CA 0.630 61.955 61.300 0.041 0.000 1.408 291 I CB -0.015 37.929 38.000 -0.094 0.000 1.092 291 I HN -0.175 nan 8.210 nan 0.000 0.423 292 K N 0.849 121.084 120.400 -0.275 0.000 2.103 292 K HA -0.129 4.193 4.320 0.004 0.000 0.207 292 K C 1.066 177.717 176.600 0.085 0.000 1.048 292 K CA 1.188 57.217 56.287 -0.431 0.000 0.930 292 K CB -0.221 31.780 32.500 -0.832 0.000 0.716 292 K HN 0.302 nan 8.250 nan 0.000 0.444 293 N N 0.476 119.213 118.700 0.063 0.000 2.314 293 N HA -0.061 4.681 4.740 0.004 0.000 0.200 293 N C 0.029 175.678 175.510 0.231 0.000 1.135 293 N CA 0.206 53.337 53.050 0.135 0.000 0.835 293 N CB -0.052 38.448 38.487 0.021 0.000 0.989 293 N HN 0.249 nan 8.380 nan 0.000 0.478 294 H N 1.362 120.633 119.070 0.335 0.000 2.615 294 H HA 0.107 4.665 4.556 0.004 0.000 0.363 294 H C 0.824 176.355 175.328 0.339 0.000 1.148 294 H CA 0.462 56.738 56.048 0.381 0.000 1.401 294 H CB 1.296 31.375 29.762 0.528 0.000 1.461 294 H HN -0.087 nan 8.280 nan 0.000 0.588 295 K N 2.636 122.916 120.400 -0.200 0.000 2.280 295 K HA -0.175 4.147 4.320 0.004 0.000 0.202 295 K C 1.684 178.409 176.600 0.209 0.000 1.047 295 K CA 1.009 57.300 56.287 0.006 0.000 0.942 295 K CB 0.010 32.440 32.500 -0.118 0.000 0.739 295 K HN 0.584 nan 8.250 nan 0.000 0.457 296 W N -0.281 121.183 121.300 0.273 0.000 2.584 296 W HA -0.042 4.620 4.660 0.003 0.000 0.264 296 W C 0.611 177.017 176.519 -0.187 0.000 1.264 296 W CA 0.757 58.080 57.345 -0.036 0.000 1.306 296 W CB 0.175 29.501 29.460 -0.223 0.000 1.110 296 W HN -0.091 nan 8.180 nan 0.000 0.606 297 F N -0.127 120.001 119.950 0.296 0.000 2.664 297 F HA 0.312 4.841 4.527 0.003 0.000 0.303 297 F C 2.049 177.877 175.800 0.047 0.000 1.092 297 F CA 0.329 58.411 58.000 0.137 0.000 1.305 297 F CB -0.949 38.341 39.000 0.484 0.000 1.054 297 F HN -0.078 nan 8.300 nan 0.000 0.565 298 A N 0.072 122.991 122.820 0.165 0.000 1.940 298 A HA -0.231 4.091 4.320 0.004 0.000 0.219 298 A C 2.312 179.900 177.584 0.007 0.000 1.176 298 A CA 2.434 54.525 52.037 0.091 0.000 0.631 298 A CB -1.210 17.814 19.000 0.041 0.000 0.814 298 A HN 0.379 nan 8.150 nan 0.000 0.446 299 T N -3.406 111.105 114.554 -0.072 0.000 3.088 299 T HA 0.074 4.426 4.350 0.004 0.000 0.259 299 T C 0.735 175.341 174.700 -0.156 0.000 1.122 299 T CA 0.941 62.971 62.100 -0.116 0.000 1.095 299 T CB -0.592 68.179 68.868 -0.162 0.000 0.930 299 T HN 0.226 nan 8.240 nan 0.000 0.508 300 T N 3.412 117.839 114.554 -0.210 0.000 2.814 300 T HA 0.237 4.589 4.350 0.004 0.000 0.297 300 T C -0.481 173.946 174.700 -0.454 0.000 0.956 300 T CA -0.357 61.495 62.100 -0.413 0.000 1.123 300 T CB 0.922 69.347 68.868 -0.738 0.000 0.902 300 T HN 0.184 nan 8.240 nan 0.000 0.528 301 D N 2.350 122.563 120.400 -0.311 0.000 2.479 301 D HA 0.174 4.816 4.640 0.004 0.000 0.218 301 D C 0.346 176.571 176.300 -0.126 0.000 1.131 301 D CA -0.822 53.088 54.000 -0.150 0.000 0.916 301 D CB 0.240 41.010 40.800 -0.050 0.000 1.022 301 D HN 0.611 nan 8.370 nan 0.000 0.515 302 W N 3.239 124.559 121.300 0.034 0.000 2.359 302 W HA -0.159 4.503 4.660 0.003 0.000 0.275 302 W C 2.083 178.641 176.519 0.064 0.000 1.217 302 W CA 0.445 57.809 57.345 0.033 0.000 1.196 302 W CB -0.313 29.140 29.460 -0.011 0.000 1.129 302 W HN 0.530 nan 8.180 nan 0.000 0.566 303 I N -2.862 117.842 120.570 0.224 0.000 2.731 303 I HA 0.177 4.349 4.170 0.004 0.000 0.260 303 I C 2.333 178.560 176.117 0.184 0.000 1.138 303 I CA 1.155 62.553 61.300 0.164 0.000 1.461 303 I CB -1.214 36.835 38.000 0.083 0.000 1.128 303 I HN -0.135 nan 8.210 nan 0.000 0.438 304 A N 1.395 124.292 122.820 0.127 0.000 2.015 304 A HA 0.004 4.326 4.320 0.004 0.000 0.219 304 A C 2.353 180.030 177.584 0.154 0.000 1.163 304 A CA 1.324 53.427 52.037 0.109 0.000 0.646 304 A CB -0.768 18.270 19.000 0.064 0.000 0.806 304 A HN 0.538 nan 8.150 nan 0.000 0.448 305 I N -2.171 118.506 120.570 0.179 0.000 2.584 305 I HA -0.120 4.052 4.170 0.004 0.000 0.255 305 I C 2.212 178.557 176.117 0.380 0.000 1.145 305 I CA 0.808 62.260 61.300 0.253 0.000 1.462 305 I CB -0.052 37.994 38.000 0.077 0.000 1.102 305 I HN 0.543 nan 8.210 nan 0.000 0.433 306 Y N 1.480 121.919 120.300 0.231 0.000 2.163 306 Y HA -0.263 4.289 4.550 0.004 0.000 0.288 306 Y C 2.269 178.134 175.900 -0.058 0.000 1.136 306 Y CA 1.679 59.868 58.100 0.147 0.000 1.147 306 Y CB -0.202 38.269 38.460 0.018 0.000 0.987 306 Y HN 0.173 nan 8.280 nan 0.000 0.509 307 Q N 0.523 120.317 119.800 -0.010 0.000 2.482 307 Q HA 0.005 4.347 4.340 0.004 0.000 0.209 307 Q C -0.101 175.798 176.000 -0.169 0.000 0.961 307 Q CA 0.499 56.229 55.803 -0.121 0.000 0.945 307 Q CB 0.041 28.798 28.738 0.032 0.000 1.012 307 Q HN 0.395 nan 8.270 nan 0.000 0.515 308 R N 0.149 120.568 120.500 -0.135 0.000 3.422 308 R HA -0.171 4.171 4.340 0.004 0.000 0.267 308 R C 0.119 176.406 176.300 -0.022 0.000 1.074 308 R CA 0.352 56.309 56.100 -0.239 0.000 0.718 308 R CB -1.106 28.776 30.300 -0.697 0.000 1.157 308 R HN 0.144 nan 8.270 nan 0.000 0.440 309 K N 0.139 120.588 120.400 0.081 0.000 2.379 309 K HA 0.135 4.457 4.320 0.004 0.000 0.194 309 K C 0.842 177.511 176.600 0.114 0.000 1.031 309 K CA 0.345 56.676 56.287 0.075 0.000 1.037 309 K CB 0.651 33.180 32.500 0.048 0.000 0.824 309 K HN 0.028 nan 8.250 nan 0.000 0.516 310 V N 2.824 122.864 119.914 0.211 0.000 2.583 310 V HA 0.121 4.244 4.120 0.004 0.000 0.287 310 V C 0.528 176.693 176.094 0.118 0.000 1.051 310 V CA -0.347 62.047 62.300 0.157 0.000 1.010 310 V CB 0.944 32.894 31.823 0.212 0.000 0.988 310 V HN 0.338 nan 8.190 nan 0.000 0.478 311 E N 3.312 123.481 120.200 -0.050 0.000 2.299 311 E HA 0.558 4.910 4.350 0.004 0.000 0.272 311 E C 0.363 176.716 176.600 -0.413 0.000 1.043 311 E CA 0.001 56.314 56.400 -0.145 0.000 0.895 311 E CB 0.708 30.319 29.700 -0.148 0.000 1.011 311 E HN 1.260 nan 8.360 nan 0.000 0.432 312 A N 4.278 126.815 122.820 -0.470 0.000 2.477 312 A HA 0.467 4.789 4.320 0.004 0.000 0.246 312 A C -0.946 176.232 177.584 -0.677 0.000 1.078 312 A CA -0.510 50.983 52.037 -0.906 0.000 0.770 312 A CB 0.280 19.000 19.000 -0.467 0.000 1.011 312 A HN 0.655 nan 8.150 nan 0.000 0.494 313 P HA 0.125 nan 4.420 nan 0.000 0.245 313 P C -0.543 176.511 177.300 -0.410 0.000 1.212 313 P CA 0.659 63.408 63.100 -0.585 0.000 0.774 313 P CB -0.123 31.154 31.700 -0.706 0.000 0.999 314 F N 0.846 120.516 119.950 -0.467 0.000 3.306 314 F HA 0.278 4.807 4.527 0.003 0.000 0.370 314 F C -1.389 174.318 175.800 -0.156 0.000 1.251 314 F CA -1.304 56.522 58.000 -0.290 0.000 1.276 314 F CB 0.686 39.533 39.000 -0.255 0.000 1.682 314 F HN -0.360 nan 8.300 nan 0.000 0.697 315 I N 7.683 127.975 120.570 -0.463 0.000 2.337 315 I HA 0.269 4.441 4.170 0.004 0.000 0.291 315 I C -2.021 173.668 176.117 -0.714 0.000 1.046 315 I CA -1.946 59.106 61.300 -0.415 0.000 1.324 315 I CB 1.039 38.899 38.000 -0.233 0.000 1.409 315 I HN 0.349 nan 8.210 nan 0.000 0.494 316 P HA 0.206 nan 4.420 nan 0.000 0.280 316 P C -0.077 177.067 177.300 -0.260 0.000 1.386 316 P CA -0.393 62.295 63.100 -0.686 0.000 0.899 316 P CB 0.219 31.636 31.700 -0.471 0.000 1.098 317 K N 1.728 122.007 120.400 -0.202 0.000 2.559 317 K HA 0.417 4.739 4.320 0.004 0.000 0.279 317 K C 0.016 176.612 176.600 -0.006 0.000 0.967 317 K CA 0.714 56.955 56.287 -0.077 0.000 1.000 317 K CB -0.633 31.841 32.500 -0.044 0.000 0.890 317 K HN 0.513 nan 8.250 nan 0.000 0.501 318 F N -0.555 119.396 119.950 0.002 0.000 2.664 318 F HA 0.703 5.232 4.527 0.004 0.000 0.329 318 F C 1.725 177.543 175.800 0.031 0.000 1.090 318 F CA -0.352 57.666 58.000 0.029 0.000 0.978 318 F CB 0.513 39.528 39.000 0.025 0.000 1.378 318 F HN 0.926 nan 8.300 nan 0.000 0.495 319 K N -0.264 120.162 120.400 0.042 0.000 2.152 319 K HA 0.352 4.675 4.320 0.004 0.000 0.206 319 K C 2.494 179.110 176.600 0.026 0.000 1.048 319 K CA 2.460 58.769 56.287 0.037 0.000 0.933 319 K CB -1.213 31.312 32.500 0.042 0.000 0.721 319 K HN 2.939 nan 8.250 nan 0.000 0.447 320 G N -0.688 108.127 108.800 0.025 0.000 3.405 320 G HA2 -0.121 3.841 3.960 0.004 0.000 0.246 320 G HA3 -0.121 3.841 3.960 0.004 0.000 0.246 320 G C -2.103 172.809 174.900 0.020 0.000 1.852 320 G CA -0.262 44.849 45.100 0.019 0.000 1.510 320 G HN 0.660 nan 8.290 nan 0.000 0.570 321 P HA 0.501 nan 4.420 nan 0.000 0.271 321 P C 0.518 177.803 177.300 -0.025 0.000 1.216 321 P CA 0.637 63.740 63.100 0.005 0.000 0.771 321 P CB 0.663 32.368 31.700 0.009 0.000 0.864 322 G N 1.571 110.333 108.800 -0.063 0.000 2.138 322 G HA2 0.289 4.251 3.960 0.004 0.000 0.263 322 G HA3 0.289 4.251 3.960 0.004 0.000 0.263 322 G C 0.358 175.033 174.900 -0.374 0.000 1.103 322 G CA 0.333 45.275 45.100 -0.262 0.000 1.014 322 G HN 1.031 nan 8.290 nan 0.000 0.418 323 D N 0.292 120.516 120.400 -0.294 0.000 3.861 323 D HA 0.317 4.959 4.640 0.004 0.000 0.222 323 D C 0.992 177.257 176.300 -0.057 0.000 1.063 323 D CA 1.910 55.816 54.000 -0.156 0.000 1.163 323 D CB -1.446 39.233 40.800 -0.202 0.000 0.765 323 D HN 1.379 nan 8.370 nan 0.000 0.383 324 T N -1.571 112.975 114.554 -0.012 0.000 3.463 324 T HA 0.713 5.065 4.350 0.004 0.000 0.203 324 T C 2.808 177.521 174.700 0.022 0.000 0.955 324 T CA 2.013 64.118 62.100 0.008 0.000 1.230 324 T CB -0.799 68.076 68.868 0.012 0.000 1.392 324 T HN 1.691 nan 8.240 nan 0.000 0.361 325 S N 0.832 116.550 115.700 0.030 0.000 2.359 325 S HA 0.290 4.762 4.470 0.004 0.000 0.223 325 S C 1.617 176.243 174.600 0.042 0.000 1.039 325 S CA 2.979 61.201 58.200 0.036 0.000 1.042 325 S CB -1.533 61.692 63.200 0.041 0.000 0.915 325 S HN 2.270 nan 8.310 nan 0.000 0.439 326 N N -3.057 115.675 118.700 0.053 0.000 6.126 326 N HA 0.431 5.173 4.740 0.004 0.000 0.400 326 N C 0.319 175.874 175.510 0.076 0.000 1.215 326 N CA 0.684 53.774 53.050 0.067 0.000 2.114 326 N CB -1.728 36.796 38.487 0.061 0.000 0.683 326 N HN 1.868 nan 8.380 nan 0.000 0.547 327 F N -0.712 119.294 119.950 0.093 0.000 2.914 327 F HA 0.748 5.277 4.527 0.004 0.000 0.151 327 F C 0.583 176.429 175.800 0.077 0.000 1.533 327 F CA 0.719 58.773 58.000 0.090 0.000 0.998 327 F CB -0.511 38.558 39.000 0.115 0.000 1.957 327 F HN 0.926 nan 8.300 nan 0.000 0.325 328 D N 1.393 121.850 120.400 0.094 0.000 2.350 328 D HA 0.407 5.049 4.640 0.004 0.000 0.249 328 D C -1.541 174.750 176.300 -0.014 0.000 1.119 328 D CA 0.222 54.234 54.000 0.020 0.000 0.886 328 D CB 0.905 41.714 40.800 0.015 0.000 1.195 328 D HN 0.366 nan 8.370 nan 0.000 0.437 329 D N 1.294 121.602 120.400 -0.154 0.000 2.249 329 D HA 0.282 4.925 4.640 0.004 0.000 0.246 329 D C -0.590 175.488 176.300 -0.371 0.000 1.114 329 D CA 0.071 53.991 54.000 -0.133 0.000 0.854 329 D CB 0.484 41.241 40.800 -0.071 0.000 1.132 329 D HN 0.228 nan 8.370 nan 0.000 0.461 330 Y N -0.094 120.221 120.300 0.026 0.000 2.570 330 Y HA 0.249 4.801 4.550 0.004 0.000 0.345 330 Y C 0.472 176.385 175.900 0.021 0.000 1.014 330 Y CA -1.156 56.957 58.100 0.021 0.000 1.063 330 Y CB 1.304 39.777 38.460 0.020 0.000 1.272 330 Y HN 0.221 nan 8.280 nan 0.000 0.477 331 E N 2.208 122.516 120.200 0.181 0.000 2.366 331 E HA 0.018 4.370 4.350 0.004 0.000 0.266 331 E C -0.859 175.806 176.600 0.108 0.000 1.015 331 E CA -0.266 56.200 56.400 0.110 0.000 0.906 331 E CB 0.585 30.334 29.700 0.082 0.000 0.979 331 E HN 0.476 nan 8.360 nan 0.000 0.443 332 E N 4.385 124.635 120.200 0.084 0.000 2.070 332 E HA 0.111 4.463 4.350 0.004 0.000 0.282 332 E C -0.638 175.995 176.600 0.054 0.000 1.104 332 E CA 0.158 56.600 56.400 0.070 0.000 0.876 332 E CB 0.802 30.541 29.700 0.064 0.000 1.055 332 E HN 0.487 nan 8.360 nan 0.000 0.401 333 E N 1.683 121.911 120.200 0.048 0.000 2.232 333 E HA 0.198 4.550 4.350 0.004 0.000 0.264 333 E C -0.240 176.384 176.600 0.040 0.000 0.973 333 E CA -0.856 55.568 56.400 0.040 0.000 0.849 333 E CB 1.384 31.105 29.700 0.034 0.000 1.198 333 E HN 0.244 nan 8.360 nan 0.000 0.407 334 E N 1.256 121.478 120.200 0.038 0.000 2.414 334 E HA 0.029 4.381 4.350 0.004 0.000 0.263 334 E C -0.168 176.460 176.600 0.047 0.000 1.000 334 E CA 0.311 56.736 56.400 0.042 0.000 0.914 334 E CB 0.546 30.269 29.700 0.037 0.000 0.948 334 E HN 0.369 nan 8.360 nan 0.000 0.444 335 I N 3.595 124.204 120.570 0.065 0.000 2.293 335 I HA 0.082 4.254 4.170 0.004 0.000 0.299 335 I C 1.005 177.172 176.117 0.084 0.000 1.153 335 I CA -0.001 61.352 61.300 0.089 0.000 1.302 335 I CB -0.054 38.030 38.000 0.141 0.000 1.460 335 I HN 0.057 nan 8.210 nan 0.000 0.552 336 R N 6.207 126.742 120.500 0.057 0.000 2.216 336 R HA 0.472 4.814 4.340 0.004 0.000 0.332 336 R C -0.747 175.584 176.300 0.052 0.000 1.056 336 R CA -0.203 55.925 56.100 0.047 0.000 0.901 336 R CB 1.245 31.563 30.300 0.029 0.000 1.039 336 R HN 0.489 nan 8.270 nan 0.000 0.456 340 N N 2.893 121.603 118.700 0.016 0.000 2.472 340 N HA 0.280 5.022 4.740 0.004 0.000 0.289 340 N C -0.692 174.829 175.510 0.018 0.000 1.156 340 N CA -0.367 52.693 53.050 0.016 0.000 0.940 340 N CB 1.693 40.188 38.487 0.013 0.000 1.200 340 N HN 0.184 nan 8.380 nan 0.000 0.511 341 E N 1.131 121.343 120.200 0.020 0.000 2.223 341 E HA 0.105 4.457 4.350 0.004 0.000 0.282 341 E C -0.996 175.618 176.600 0.023 0.000 1.046 341 E CA -0.340 56.074 56.400 0.023 0.000 0.857 341 E CB 0.491 30.209 29.700 0.030 0.000 1.055 341 E HN 0.164 nan 8.360 nan 0.000 0.409 342 K N 2.764 123.175 120.400 0.017 0.000 2.159 342 K HA 0.250 4.572 4.320 0.004 0.000 0.266 342 K C -0.325 176.304 176.600 0.048 0.000 0.975 342 K CA -0.359 55.940 56.287 0.021 0.000 0.865 342 K CB 1.176 33.676 32.500 0.001 0.000 1.087 342 K HN 0.668 nan 8.250 nan 0.000 0.446 343 C N 2.478 121.825 119.300 0.077 0.000 4.104 343 C HA -0.166 4.296 4.460 0.004 0.000 0.295 343 C C 1.867 176.989 174.990 0.220 0.000 1.491 343 C CA 0.961 60.068 59.018 0.147 0.000 2.053 343 C CB -2.234 25.652 27.740 0.243 0.000 1.287 343 C HN 1.105 nan 8.230 nan 0.000 0.771 344 G N 0.313 109.195 108.800 0.136 0.000 2.432 344 G HA2 0.007 3.969 3.960 0.004 0.000 0.219 344 G HA3 0.007 3.969 3.960 0.004 0.000 0.219 344 G C 1.562 176.529 174.900 0.111 0.000 1.135 344 G CA 1.718 46.900 45.100 0.136 0.000 0.767 344 G HN 0.914 nan 8.290 nan 0.000 0.550 345 K N 0.653 121.087 120.400 0.056 0.000 2.148 345 K HA 0.038 4.360 4.320 0.004 0.000 0.204 345 K C 2.186 178.764 176.600 -0.037 0.000 1.050 345 K CA 1.865 58.159 56.287 0.012 0.000 0.942 345 K CB -0.505 31.990 32.500 -0.007 0.000 0.724 345 K HN 0.445 nan 8.250 nan 0.000 0.446 346 E N -0.798 119.346 120.200 -0.093 0.000 2.152 346 E HA 0.063 4.415 4.350 0.004 0.000 0.192 346 E C 0.686 177.021 176.600 -0.443 0.000 0.983 346 E CA 1.091 57.296 56.400 -0.324 0.000 0.818 346 E CB -0.048 29.350 29.700 -0.503 0.000 0.758 346 E HN 0.678 nan 8.360 nan 0.000 0.467 347 F N -0.097 119.853 119.950 0.000 0.000 2.772 347 F HA 0.189 4.718 4.527 0.004 0.000 0.302 347 F C 1.163 177.006 175.800 0.072 0.000 1.136 347 F CA -0.202 57.819 58.000 0.036 0.000 1.322 347 F CB 0.329 39.320 39.000 -0.015 0.000 0.967 347 F HN -0.161 nan 8.300 nan 0.000 0.513 348 T N -0.529 114.115 114.554 0.150 0.000 2.969 348 T HA -0.180 4.172 4.350 0.004 0.000 0.271 348 T C 0.352 175.123 174.700 0.120 0.000 1.127 348 T CA 1.185 63.353 62.100 0.112 0.000 1.102 348 T CB -0.504 68.392 68.868 0.047 0.000 0.855 348 T HN 0.181 nan 8.240 nan 0.000 0.536 349 E N 0.341 120.632 120.200 0.153 0.000 2.114 349 E HA 0.713 5.065 4.350 0.004 0.000 0.266 349 E C -0.793 175.962 176.600 0.258 0.000 0.896 349 E CA -0.542 55.930 56.400 0.119 0.000 0.750 349 E CB 1.011 30.729 29.700 0.029 0.000 1.121 349 E HN 0.208 nan 8.360 nan 0.000 0.413 350 F N 0.000 119.989 119.950 0.065 0.000 2.286 350 F HA 0.000 4.529 4.527 0.004 0.000 0.279 350 F CA 0.000 58.046 58.000 0.077 0.000 1.383 350 F CB 0.000 39.051 39.000 0.085 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574