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 1fmo_1_E 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 0.000 176.615 176.600 0.025 0.000 1.382 13 E CA 0.000 56.405 56.400 0.008 0.000 0.976 13 E CB 0.000 29.704 29.700 0.007 0.000 0.812 14 S N 1.377 117.090 115.700 0.022 0.000 2.440 14 S HA -0.108 4.659 4.470 0.495 0.000 0.238 14 S C 1.914 176.558 174.600 0.073 0.000 1.010 14 S CA 1.604 59.822 58.200 0.030 0.000 0.972 14 S CB -0.185 63.016 63.200 0.002 0.000 0.774 14 S HN 0.186 nan 8.310 nan 0.000 0.501 15 V N 3.082 123.036 119.914 0.065 0.000 2.239 15 V HA -0.134 4.283 4.120 0.495 0.000 0.242 15 V C 2.519 178.678 176.094 0.107 0.000 1.038 15 V CA 1.983 64.351 62.300 0.112 0.000 1.002 15 V CB -0.893 30.957 31.823 0.046 0.000 0.641 15 V HN 0.697 nan 8.190 nan 0.000 0.449 16 K N 0.690 121.118 120.400 0.047 0.000 2.286 16 K HA -0.234 4.383 4.320 0.495 0.000 0.203 16 K C 1.719 178.342 176.600 0.038 0.000 1.045 16 K CA 2.180 58.482 56.287 0.025 0.000 0.935 16 K CB -0.262 32.241 32.500 0.004 0.000 0.737 16 K HN 0.578 nan 8.250 nan 0.000 0.460 17 E N -0.072 120.169 120.200 0.070 0.000 2.086 17 E HA -0.083 4.564 4.350 0.495 0.000 0.190 17 E C 1.764 178.446 176.600 0.137 0.000 0.975 17 E CA 0.535 56.984 56.400 0.081 0.000 0.813 17 E CB -0.171 29.574 29.700 0.075 0.000 0.768 17 E HN 0.289 nan 8.360 nan 0.000 0.457 18 F N 2.090 122.041 119.950 0.002 0.000 2.075 18 F HA -0.162 4.653 4.527 0.481 0.000 0.297 18 F C 1.879 177.711 175.800 0.053 0.000 1.113 18 F CA 1.327 59.335 58.000 0.013 0.000 1.218 18 F CB -0.518 38.463 39.000 -0.032 0.000 0.984 18 F HN -0.089 nan 8.300 nan 0.000 0.472 19 L N 0.048 121.151 121.223 -0.201 0.000 2.042 19 L HA -0.232 4.405 4.340 0.495 0.000 0.210 19 L C 2.807 179.578 176.870 -0.166 0.000 1.076 19 L CA 1.237 55.907 54.840 -0.284 0.000 0.749 19 L CB -1.314 40.663 42.059 -0.137 0.000 0.893 19 L HN 0.268 nan 8.230 nan 0.000 0.432 20 A N -0.236 122.544 122.820 -0.066 0.000 1.917 20 A HA -0.270 4.347 4.320 0.495 0.000 0.219 20 A C 2.432 180.007 177.584 -0.015 0.000 1.182 20 A CA 1.940 53.961 52.037 -0.027 0.000 0.633 20 A CB -0.466 18.537 19.000 0.006 0.000 0.819 20 A HN 0.250 nan 8.150 nan 0.000 0.448 21 K N -0.541 119.859 120.400 -0.000 0.000 2.217 21 K HA 0.018 4.635 4.320 0.495 0.000 0.202 21 K C 2.209 178.815 176.600 0.010 0.000 1.051 21 K CA 0.974 57.281 56.287 0.034 0.000 0.952 21 K CB -0.293 32.269 32.500 0.103 0.000 0.736 21 K HN 0.419 nan 8.250 nan 0.000 0.453 22 A N 1.643 124.402 122.820 -0.102 0.000 1.845 22 A HA -0.219 4.398 4.320 0.495 0.000 0.215 22 A C 2.110 179.700 177.584 0.010 0.000 1.195 22 A CA 1.852 53.844 52.037 -0.075 0.000 0.616 22 A CB -0.500 18.365 19.000 -0.224 0.000 0.832 22 A HN 0.273 nan 8.150 nan 0.000 0.443 23 K N -0.697 119.675 120.400 -0.046 0.000 2.015 23 K HA -0.286 4.331 4.320 0.495 0.000 0.216 23 K C 2.119 178.767 176.600 0.080 0.000 1.052 23 K CA 2.146 58.437 56.287 0.008 0.000 0.937 23 K CB -0.219 32.264 32.500 -0.028 0.000 0.719 23 K HN 0.448 nan 8.250 nan 0.000 0.446 24 E N 0.860 121.089 120.200 0.050 0.000 2.086 24 E HA -0.235 4.412 4.350 0.495 0.000 0.200 24 E C 1.461 178.108 176.600 0.077 0.000 1.012 24 E CA 2.257 58.690 56.400 0.055 0.000 0.812 24 E CB -0.269 29.457 29.700 0.042 0.000 0.743 24 E HN 0.339 nan 8.360 nan 0.000 0.453 25 D N -1.491 118.971 120.400 0.103 0.000 2.117 25 D HA -0.137 4.800 4.640 0.495 0.000 0.197 25 D C 1.492 177.897 176.300 0.174 0.000 0.987 25 D CA 1.225 55.303 54.000 0.129 0.000 0.829 25 D CB -0.217 40.672 40.800 0.148 0.000 0.961 25 D HN 0.220 nan 8.370 nan 0.000 0.460 26 F N 1.001 120.976 119.950 0.042 0.000 2.102 26 F HA -0.094 4.734 4.527 0.501 0.000 0.298 26 F C 1.806 177.664 175.800 0.096 0.000 1.105 26 F CA 1.139 59.166 58.000 0.046 0.000 1.239 26 F CB -0.515 38.451 39.000 -0.058 0.000 0.991 26 F HN -0.052 nan 8.300 nan 0.000 0.474 27 L N 0.156 121.331 121.223 -0.081 0.000 2.021 27 L HA -0.317 4.320 4.340 0.495 0.000 0.215 27 L C 2.588 179.430 176.870 -0.047 0.000 1.074 27 L CA 1.570 56.344 54.840 -0.109 0.000 0.760 27 L CB -0.833 41.228 42.059 0.002 0.000 0.889 27 L HN 0.104 nan 8.230 nan 0.000 0.433 28 K N 0.592 120.983 120.400 -0.016 0.000 2.025 28 K HA -0.139 4.478 4.320 0.495 0.000 0.207 28 K C 1.988 178.574 176.600 -0.023 0.000 1.049 28 K CA 1.420 57.704 56.287 -0.004 0.000 0.933 28 K CB -0.380 32.129 32.500 0.015 0.000 0.714 28 K HN 0.345 nan 8.250 nan 0.000 0.438 29 K N -0.053 120.334 120.400 -0.022 0.000 2.148 29 K HA -0.105 4.512 4.320 0.495 0.000 0.204 29 K C 1.918 178.480 176.600 -0.063 0.000 1.050 29 K CA 0.776 57.051 56.287 -0.020 0.000 0.942 29 K CB -0.140 32.382 32.500 0.036 0.000 0.724 29 K HN 0.312 nan 8.250 nan 0.000 0.446 30 W N 2.633 123.698 121.300 -0.391 0.000 2.358 30 W HA -0.225 4.731 4.660 0.494 0.000 0.303 30 W C 0.984 177.359 176.519 -0.240 0.000 1.208 30 W CA 1.679 58.749 57.345 -0.458 0.000 1.274 30 W CB 0.143 29.086 29.460 -0.863 0.000 1.138 30 W HN 0.143 nan 8.180 nan 0.000 0.515 31 E N -0.713 119.374 120.200 -0.188 0.000 2.112 31 E HA -0.082 4.565 4.350 0.495 0.000 0.190 31 E C 0.586 177.064 176.600 -0.204 0.000 0.979 31 E CA 1.326 57.589 56.400 -0.228 0.000 0.814 31 E CB -0.272 29.382 29.700 -0.078 0.000 0.762 31 E HN 0.013 nan 8.360 nan 0.000 0.460 32 T N 1.719 116.190 114.554 -0.138 0.000 3.250 32 T HA 0.332 4.979 4.350 0.495 0.000 0.391 32 T C -2.633 172.009 174.700 -0.097 0.000 1.502 32 T CA -1.800 60.237 62.100 -0.106 0.000 1.320 32 T CB 0.959 69.790 68.868 -0.061 0.000 1.102 32 T HN -0.129 nan 8.240 nan 0.000 0.610 33 P HA 0.344 nan 4.420 nan 0.000 0.276 33 P C 0.060 177.313 177.300 -0.078 0.000 1.261 33 P CA -0.523 62.511 63.100 -0.111 0.000 0.800 33 P CB 0.620 32.222 31.700 -0.163 0.000 1.066 34 S N 0.290 115.953 115.700 -0.062 0.000 2.537 34 S HA 0.330 5.097 4.470 0.495 0.000 0.275 34 S C -0.297 174.265 174.600 -0.063 0.000 1.272 34 S CA -0.472 57.705 58.200 -0.038 0.000 1.050 34 S CB 0.601 63.797 63.200 -0.006 0.000 0.961 34 S HN 0.445 nan 8.310 nan 0.000 0.496 35 Q N 1.470 121.252 119.800 -0.029 0.000 2.433 35 Q HA 0.319 4.956 4.340 0.495 0.000 0.279 35 Q C -0.777 175.252 176.000 0.048 0.000 1.105 35 Q CA -0.716 55.075 55.803 -0.020 0.000 0.815 35 Q CB 1.459 30.191 28.738 -0.010 0.000 1.403 35 Q HN 0.962 nan 8.270 nan 0.000 0.435 36 N N 0.733 119.499 118.700 0.110 0.000 2.823 36 N HA -0.184 4.853 4.740 0.495 0.000 0.287 36 N C -0.171 175.416 175.510 0.127 0.000 1.007 36 N CA 1.032 54.193 53.050 0.185 0.000 0.840 36 N CB -0.194 38.392 38.487 0.165 0.000 0.944 36 N HN 0.452 nan 8.380 nan 0.000 0.590 37 T N -1.030 113.621 114.554 0.162 0.000 3.194 37 T HA 0.451 5.098 4.350 0.495 0.000 0.251 37 T C 0.747 175.426 174.700 -0.036 0.000 1.132 37 T CA 0.532 62.695 62.100 0.106 0.000 1.028 37 T CB 0.105 69.098 68.868 0.207 0.000 0.976 37 T HN 0.621 nan 8.240 nan 0.000 0.535 38 A N 1.230 123.953 122.820 -0.161 0.000 2.775 38 A HA 0.700 5.317 4.320 0.495 0.000 0.305 38 A C -1.807 175.240 177.584 -0.894 0.000 1.082 38 A CA -1.142 50.586 52.037 -0.516 0.000 0.591 38 A CB 0.869 19.528 19.000 -0.568 0.000 1.472 38 A HN 0.320 nan 8.150 nan 0.000 0.636 39 Q N -0.519 118.660 119.800 -1.035 0.000 2.403 39 Q HA 0.576 5.213 4.340 0.495 0.000 0.267 39 Q C -0.414 175.315 176.000 -0.451 0.000 0.991 39 Q CA -0.747 54.549 55.803 -0.846 0.000 0.906 39 Q CB 1.184 29.718 28.738 -0.340 0.000 1.422 39 Q HN 0.762 nan 8.270 nan 0.000 0.400 40 L N 1.556 122.652 121.223 -0.212 0.000 2.123 40 L HA -0.306 4.331 4.340 0.495 0.000 0.217 40 L C 2.073 179.042 176.870 0.165 0.000 1.081 40 L CA 2.653 57.553 54.840 0.099 0.000 0.772 40 L CB -0.259 41.823 42.059 0.039 0.000 0.890 40 L HN 1.055 nan 8.230 nan 0.000 0.437 41 D N -0.326 120.086 120.400 0.019 0.000 2.265 41 D HA -0.264 4.673 4.640 0.495 0.000 0.208 41 D C 1.644 177.899 176.300 -0.074 0.000 0.977 41 D CA 1.427 55.417 54.000 -0.017 0.000 0.871 41 D CB -0.117 40.653 40.800 -0.050 0.000 0.925 41 D HN 0.576 nan 8.370 nan 0.000 0.485 42 Q N -1.080 118.614 119.800 -0.177 0.000 2.425 42 Q HA 0.139 4.776 4.340 0.495 0.000 0.204 42 Q C -0.188 175.475 176.000 -0.562 0.000 0.933 42 Q CA 0.139 55.689 55.803 -0.421 0.000 0.939 42 Q CB 0.141 28.537 28.738 -0.571 0.000 1.044 42 Q HN 0.257 nan 8.270 nan 0.000 0.513 43 F N 0.540 120.513 119.950 0.039 0.000 2.480 43 F HA 0.352 5.176 4.527 0.494 0.000 0.329 43 F C 0.065 175.901 175.800 0.060 0.000 1.091 43 F CA -1.349 56.702 58.000 0.084 0.000 0.972 43 F CB 1.357 40.410 39.000 0.087 0.000 1.150 43 F HN -0.226 nan 8.300 nan 0.000 0.467 44 D N 2.095 122.649 120.400 0.255 0.000 2.349 44 D HA 0.280 5.217 4.640 0.495 0.000 0.232 44 D C -0.356 176.045 176.300 0.167 0.000 1.071 44 D CA -0.519 53.573 54.000 0.154 0.000 0.832 44 D CB 1.075 41.924 40.800 0.082 0.000 1.086 44 D HN 0.395 nan 8.370 nan 0.000 0.504 45 R N 3.315 123.897 120.500 0.136 0.000 2.267 45 R HA 0.371 5.008 4.340 0.495 0.000 0.319 45 R C 0.898 177.248 176.300 0.084 0.000 1.067 45 R CA -0.144 56.022 56.100 0.110 0.000 0.936 45 R CB 1.576 31.933 30.300 0.097 0.000 1.006 45 R HN 0.445 nan 8.270 nan 0.000 0.452 46 I N 1.047 121.660 120.570 0.071 0.000 4.056 46 I HA 0.134 4.601 4.170 0.495 0.000 0.232 46 I C 0.633 176.773 176.117 0.038 0.000 1.031 46 I CA 0.027 61.360 61.300 0.056 0.000 1.571 46 I CB 0.194 38.230 38.000 0.059 0.000 1.470 46 I HN 0.360 nan 8.210 nan 0.000 0.463 47 K N 0.128 120.535 120.400 0.012 0.000 2.444 47 K HA 0.380 4.997 4.320 0.495 0.000 0.252 47 K C -1.115 175.483 176.600 -0.002 0.000 0.993 47 K CA -0.519 55.781 56.287 0.021 0.000 0.847 47 K CB 2.258 34.777 32.500 0.031 0.000 1.340 47 K HN -0.022 nan 8.250 nan 0.000 0.446 48 T N 2.666 117.241 114.554 0.035 0.000 2.794 48 T HA 0.204 4.851 4.350 0.495 0.000 0.296 48 T C 1.159 175.849 174.700 -0.018 0.000 0.949 48 T CA -0.085 62.004 62.100 -0.018 0.000 1.101 48 T CB 0.522 69.384 68.868 -0.010 0.000 0.905 48 T HN 0.438 nan 8.240 nan 0.000 0.516 49 L N 2.494 123.620 121.223 -0.163 0.000 2.416 49 L HA 0.395 5.032 4.340 0.495 0.000 0.216 49 L C 1.292 178.049 176.870 -0.188 0.000 1.098 49 L CA 0.215 54.931 54.840 -0.207 0.000 0.840 49 L CB 0.186 42.010 42.059 -0.393 0.000 0.981 49 L HN 0.855 nan 8.230 nan 0.000 0.462 50 G N -1.872 106.606 108.800 -0.536 0.000 2.316 50 G HA2 0.311 4.568 3.960 0.495 0.000 0.296 50 G HA3 0.311 4.568 3.960 0.495 0.000 0.296 50 G C -1.450 173.081 174.900 -0.616 0.000 1.399 50 G CA -0.517 44.134 45.100 -0.749 0.000 0.833 50 G HN -0.298 nan 8.290 nan 0.000 0.565 51 T N -1.069 113.210 114.554 -0.459 0.000 2.916 51 T HA 0.866 5.513 4.350 0.495 0.000 0.292 51 T C 0.301 174.911 174.700 -0.150 0.000 1.055 51 T CA 0.365 62.308 62.100 -0.261 0.000 1.009 51 T CB 1.817 70.580 68.868 -0.175 0.000 1.118 51 T HN 1.527 nan 8.240 nan 0.000 0.497 52 G N -0.019 108.692 108.800 -0.148 0.000 2.866 52 G HA2 0.483 4.740 3.960 0.495 0.000 0.289 52 G HA3 0.483 4.740 3.960 0.495 0.000 0.289 52 G C 0.653 175.414 174.900 -0.232 0.000 1.396 52 G CA -0.461 44.529 45.100 -0.184 0.000 0.848 52 G HN 0.575 nan 8.290 nan 0.000 0.515 53 S N -0.721 114.727 115.700 -0.420 0.000 2.428 53 S HA 0.031 4.798 4.470 0.495 0.000 0.230 53 S C 1.485 175.823 174.600 -0.438 0.000 1.014 53 S CA 1.171 59.059 58.200 -0.519 0.000 0.957 53 S CB -0.241 62.549 63.200 -0.684 0.000 0.784 53 S HN 0.406 nan 8.310 nan 0.000 0.499 54 F N 0.736 120.664 119.950 -0.036 0.000 2.731 54 F HA 0.490 5.314 4.527 0.496 0.000 0.298 54 F C 1.337 177.089 175.800 -0.080 0.000 1.106 54 F CA -0.331 57.641 58.000 -0.047 0.000 1.329 54 F CB -0.282 38.690 39.000 -0.047 0.000 1.100 54 F HN 0.210 nan 8.300 nan 0.000 0.592 55 G N 0.160 108.967 108.800 0.012 0.000 2.427 55 G HA2 0.433 4.690 3.960 0.495 0.000 0.306 55 G HA3 0.433 4.690 3.960 0.495 0.000 0.306 55 G C -1.383 173.462 174.900 -0.093 0.000 1.280 55 G CA -1.158 43.914 45.100 -0.047 0.000 0.837 55 G HN 0.084 nan 8.290 nan 0.000 0.482 56 R N -1.211 119.222 120.500 -0.111 0.000 2.758 56 R HA 0.821 5.458 4.340 0.495 0.000 0.265 56 R C -1.406 174.817 176.300 -0.127 0.000 1.016 56 R CA -0.730 55.288 56.100 -0.136 0.000 1.040 56 R CB 1.913 32.133 30.300 -0.132 0.000 1.152 56 R HN 0.397 nan 8.270 nan 0.000 0.503 57 V N 2.587 122.412 119.914 -0.148 0.000 2.407 57 V HA 0.392 4.809 4.120 0.495 0.000 0.291 57 V C -0.095 175.924 176.094 -0.124 0.000 1.018 57 V CA -0.628 61.605 62.300 -0.111 0.000 0.842 57 V CB 1.391 33.164 31.823 -0.084 0.000 0.996 57 V HN 0.699 nan 8.190 nan 0.000 0.426 58 M N 4.754 124.307 119.600 -0.079 0.000 2.508 58 M HA 0.521 5.298 4.480 0.495 0.000 0.327 58 M C -0.711 175.548 176.300 -0.068 0.000 1.160 58 M CA -0.765 54.494 55.300 -0.068 0.000 0.980 58 M CB 2.324 34.912 32.600 -0.019 0.000 1.693 58 M HN 0.393 nan 8.290 nan 0.000 0.452 59 L N 3.165 124.322 121.223 -0.110 0.000 2.360 59 L HA 0.452 5.089 4.340 0.495 0.000 0.276 59 L C -1.143 175.724 176.870 -0.004 0.000 1.121 59 L CA -0.017 54.725 54.840 -0.162 0.000 0.845 59 L CB 0.853 42.740 42.059 -0.287 0.000 1.143 59 L HN 0.488 nan 8.230 nan 0.000 0.452 60 V N 5.810 125.773 119.914 0.082 0.000 2.914 60 V HA 0.504 4.921 4.120 0.495 0.000 0.314 60 V C -0.243 175.992 176.094 0.234 0.000 1.084 60 V CA -0.953 61.470 62.300 0.205 0.000 0.963 60 V CB 2.542 34.522 31.823 0.262 0.000 1.025 60 V HN 0.667 nan 8.190 nan 0.000 0.432 61 K N 1.697 122.214 120.400 0.194 0.000 2.270 61 K HA 0.412 5.029 4.320 0.495 0.000 0.255 61 K C -1.351 175.362 176.600 0.188 0.000 0.936 61 K CA -0.782 55.495 56.287 -0.017 0.000 0.809 61 K CB 1.215 33.604 32.500 -0.185 0.000 1.131 61 K HN 0.745 nan 8.250 nan 0.000 0.427 62 H N 4.791 123.883 119.070 0.037 0.000 2.818 62 H HA 0.159 5.012 4.556 0.496 0.000 0.269 62 H C 0.640 175.889 175.328 -0.132 0.000 1.277 62 H CA 0.066 56.091 56.048 -0.039 0.000 1.290 62 H CB 0.305 30.209 29.762 0.236 0.000 1.479 62 H HN 0.574 nan 8.280 nan 0.000 0.507 63 K N 2.588 122.889 120.400 -0.165 0.000 2.056 63 K HA -0.378 4.239 4.320 0.495 0.000 0.225 63 K C 1.708 178.158 176.600 -0.251 0.000 1.053 63 K CA 2.525 58.693 56.287 -0.200 0.000 0.966 63 K CB 0.009 32.396 32.500 -0.188 0.000 0.735 63 K HN 0.746 nan 8.250 nan 0.000 0.455 64 E N 1.082 121.035 120.200 -0.411 0.000 2.072 64 E HA -0.119 4.528 4.350 0.495 0.000 0.190 64 E C 1.873 178.315 176.600 -0.264 0.000 0.982 64 E CA 1.672 57.870 56.400 -0.337 0.000 0.803 64 E CB -0.112 29.364 29.700 -0.374 0.000 0.755 64 E HN 0.308 nan 8.360 nan 0.000 0.453 65 S N -0.471 115.036 115.700 -0.322 0.000 2.446 65 S HA 0.238 5.005 4.470 0.495 0.000 0.225 65 S C 1.818 176.392 174.600 -0.043 0.000 1.016 65 S CA 0.173 58.316 58.200 -0.095 0.000 0.943 65 S CB 0.184 63.429 63.200 0.075 0.000 0.786 65 S HN 0.690 nan 8.310 nan 0.000 0.508 66 G N 1.993 110.749 108.800 -0.074 0.000 2.159 66 G HA2 -0.228 4.029 3.960 0.495 0.000 0.256 66 G HA3 -0.228 4.029 3.960 0.495 0.000 0.256 66 G C -0.225 174.618 174.900 -0.094 0.000 0.977 66 G CA -0.116 44.938 45.100 -0.077 0.000 0.652 66 G HN 0.502 nan 8.290 nan 0.000 0.531 67 N N 0.696 119.376 118.700 -0.033 0.000 2.530 67 N HA 0.332 5.369 4.740 0.495 0.000 0.277 67 N C -0.280 175.041 175.510 -0.316 0.000 1.168 67 N CA -0.083 52.880 53.050 -0.146 0.000 0.979 67 N CB 0.512 38.900 38.487 -0.165 0.000 1.141 67 N HN 0.347 nan 8.380 nan 0.000 0.459 68 H N 1.115 119.999 119.070 -0.310 0.000 2.479 68 H HA 0.397 5.250 4.556 0.494 0.000 0.335 68 H C -0.701 174.382 175.328 -0.408 0.000 1.142 68 H CA 0.064 55.990 56.048 -0.204 0.000 1.234 68 H CB 1.107 30.803 29.762 -0.111 0.000 1.503 68 H HN 0.497 nan 8.280 nan 0.000 0.510 69 Y N -1.011 119.432 120.300 0.238 0.000 2.638 69 Y HA 0.418 5.261 4.550 0.489 0.000 0.335 69 Y C -0.358 175.607 175.900 0.107 0.000 1.155 69 Y CA -1.045 57.173 58.100 0.197 0.000 1.046 69 Y CB 1.447 40.011 38.460 0.172 0.000 1.303 69 Y HN 0.699 nan 8.280 nan 0.000 0.460 70 A N 2.667 125.668 122.820 0.303 0.000 2.290 70 A HA 0.724 5.341 4.320 0.495 0.000 0.310 70 A C -0.631 177.013 177.584 0.100 0.000 1.202 70 A CA -0.572 51.558 52.037 0.156 0.000 0.837 70 A CB 0.306 19.418 19.000 0.187 0.000 1.139 70 A HN 0.765 nan 8.150 nan 0.000 0.509 71 M N 3.446 123.068 119.600 0.036 0.000 2.134 71 M HA 0.455 5.232 4.480 0.495 0.000 0.310 71 M C -0.701 175.590 176.300 -0.015 0.000 0.966 71 M CA -0.384 54.916 55.300 -0.001 0.000 0.922 71 M CB 1.123 33.702 32.600 -0.036 0.000 1.537 71 M HN 0.586 nan 8.290 nan 0.000 0.424 72 K N 6.493 126.880 120.400 -0.021 0.000 2.316 72 K HA 0.461 5.078 4.320 0.495 0.000 0.289 72 K C -1.340 175.175 176.600 -0.142 0.000 1.070 72 K CA -0.269 55.983 56.287 -0.058 0.000 0.928 72 K CB 0.399 32.884 32.500 -0.025 0.000 1.039 72 K HN 0.804 nan 8.250 nan 0.000 0.480 73 I N 5.638 126.090 120.570 -0.195 0.000 2.378 73 I HA 0.346 4.813 4.170 0.495 0.000 0.291 73 I C -0.566 175.335 176.117 -0.360 0.000 0.992 73 I CA -0.981 60.086 61.300 -0.387 0.000 1.154 73 I CB 1.232 39.036 38.000 -0.327 0.000 1.315 73 I HN 0.365 nan 8.210 nan 0.000 0.448 74 L N 5.070 125.997 121.223 -0.493 0.000 2.365 74 L HA 0.416 5.053 4.340 0.495 0.000 0.273 74 L C -0.342 176.271 176.870 -0.429 0.000 1.000 74 L CA -0.626 53.987 54.840 -0.378 0.000 0.819 74 L CB 2.309 44.145 42.059 -0.371 0.000 1.284 74 L HN 0.665 nan 8.230 nan 0.000 0.418 75 D N 3.297 123.530 120.400 -0.280 0.000 2.339 75 D HA 0.081 5.018 4.640 0.495 0.000 0.241 75 D C 0.690 176.849 176.300 -0.235 0.000 1.183 75 D CA -0.303 53.554 54.000 -0.239 0.000 0.859 75 D CB 1.380 42.098 40.800 -0.136 0.000 1.067 75 D HN 0.476 nan 8.370 nan 0.000 0.484 76 K N 2.486 122.704 120.400 -0.304 0.000 2.071 76 K HA -0.292 4.325 4.320 0.495 0.000 0.217 76 K C 2.177 178.770 176.600 -0.011 0.000 1.054 76 K CA 2.154 58.284 56.287 -0.262 0.000 0.937 76 K CB 0.053 32.442 32.500 -0.185 0.000 0.719 76 K HN 0.589 nan 8.250 nan 0.000 0.454 77 Q N 0.455 120.242 119.800 -0.021 0.000 2.002 77 Q HA -0.227 4.410 4.340 0.495 0.000 0.204 77 Q C 2.271 178.272 176.000 0.002 0.000 0.988 77 Q CA 1.513 57.321 55.803 0.009 0.000 0.843 77 Q CB -0.334 28.401 28.738 -0.004 0.000 0.908 77 Q HN 0.269 nan 8.270 nan 0.000 0.420 78 K N 0.830 121.217 120.400 -0.020 0.000 2.059 78 K HA -0.183 4.434 4.320 0.495 0.000 0.212 78 K C 2.081 178.660 176.600 -0.034 0.000 1.050 78 K CA 1.535 57.814 56.287 -0.013 0.000 0.927 78 K CB -0.115 32.383 32.500 -0.003 0.000 0.714 78 K HN 0.020 nan 8.250 nan 0.000 0.447 79 V N 0.090 119.976 119.914 -0.048 0.000 2.407 79 V HA -0.230 4.187 4.120 0.495 0.000 0.248 79 V C 2.201 178.287 176.094 -0.014 0.000 1.055 79 V CA 1.549 63.809 62.300 -0.066 0.000 1.049 79 V CB -0.192 31.637 31.823 0.011 0.000 0.662 79 V HN 0.177 nan 8.190 nan 0.000 0.455 80 V N 0.047 119.991 119.914 0.049 0.000 2.221 80 V HA -0.262 4.155 4.120 0.495 0.000 0.242 80 V C 2.398 178.479 176.094 -0.022 0.000 1.041 80 V CA 2.282 64.593 62.300 0.019 0.000 0.995 80 V CB -0.684 31.166 31.823 0.046 0.000 0.635 80 V HN 0.503 nan 8.190 nan 0.000 0.448 81 K N 0.198 120.591 120.400 -0.011 0.000 2.173 81 K HA -0.159 4.458 4.320 0.495 0.000 0.207 81 K C 1.665 178.254 176.600 -0.018 0.000 1.046 81 K CA 1.456 57.736 56.287 -0.011 0.000 0.929 81 K CB -0.311 32.191 32.500 0.002 0.000 0.720 81 K HN 0.388 nan 8.250 nan 0.000 0.453 82 L N 0.459 121.653 121.223 -0.048 0.000 2.592 82 L HA 0.122 4.759 4.340 0.495 0.000 0.227 82 L C -0.351 176.461 176.870 -0.096 0.000 1.127 82 L CA -0.104 54.697 54.840 -0.064 0.000 0.884 82 L CB -0.210 41.786 42.059 -0.106 0.000 1.065 82 L HN 0.154 nan 8.230 nan 0.000 0.457 83 K N 1.038 121.386 120.400 -0.087 0.000 3.372 83 K HA -0.179 4.438 4.320 0.495 0.000 0.272 83 K C 0.075 176.614 176.600 -0.101 0.000 1.037 83 K CA 0.105 56.345 56.287 -0.079 0.000 0.777 83 K CB -1.102 31.371 32.500 -0.045 0.000 1.347 83 K HN 0.303 nan 8.250 nan 0.000 0.460 84 Q N -0.308 119.409 119.800 -0.139 0.000 2.155 84 Q HA 0.227 4.864 4.340 0.495 0.000 0.220 84 Q C 1.612 177.619 176.000 0.012 0.000 0.819 84 Q CA -0.089 55.656 55.803 -0.097 0.000 1.032 84 Q CB 0.388 28.876 28.738 -0.417 0.000 1.151 84 Q HN 0.504 nan 8.270 nan 0.000 0.487 85 I N 0.485 121.043 120.570 -0.020 0.000 2.069 85 I HA -0.344 4.123 4.170 0.495 0.000 0.237 85 I C 2.290 178.421 176.117 0.025 0.000 1.053 85 I CA 1.681 62.970 61.300 -0.017 0.000 1.311 85 I CB -0.252 37.598 38.000 -0.249 0.000 1.030 85 I HN 0.203 nan 8.210 nan 0.000 0.398 86 E N 0.851 121.011 120.200 -0.066 0.000 2.049 86 E HA -0.264 4.383 4.350 0.495 0.000 0.198 86 E C 2.076 178.731 176.600 0.092 0.000 1.007 86 E CA 1.954 58.331 56.400 -0.037 0.000 0.809 86 E CB -0.320 29.307 29.700 -0.121 0.000 0.749 86 E HN 0.542 nan 8.360 nan 0.000 0.450 87 H N -1.475 117.674 119.070 0.131 0.000 2.319 87 H HA -0.088 4.766 4.556 0.497 0.000 0.299 87 H C 2.100 177.530 175.328 0.169 0.000 1.092 87 H CA 1.535 57.684 56.048 0.169 0.000 1.302 87 H CB -0.085 29.794 29.762 0.195 0.000 1.373 87 H HN 0.161 nan 8.280 nan 0.000 0.497 88 T N 0.858 115.591 114.554 0.297 0.000 2.788 88 T HA -0.127 4.520 4.350 0.495 0.000 0.268 88 T C 2.108 177.020 174.700 0.352 0.000 1.044 88 T CA 0.970 63.237 62.100 0.279 0.000 1.139 88 T CB -0.199 68.815 68.868 0.243 0.000 0.867 88 T HN 0.206 nan 8.240 nan 0.000 0.454 89 L N 0.805 122.227 121.223 0.331 0.000 2.093 89 L HA -0.073 4.564 4.340 0.495 0.000 0.208 89 L C 2.600 179.602 176.870 0.220 0.000 1.085 89 L CA 0.842 55.853 54.840 0.284 0.000 0.755 89 L CB -0.587 41.590 42.059 0.197 0.000 0.904 89 L HN 0.169 nan 8.230 nan 0.000 0.435 90 N N 0.291 119.140 118.700 0.250 0.000 2.069 90 N HA -0.253 4.784 4.740 0.495 0.000 0.191 90 N C 1.736 177.430 175.510 0.307 0.000 1.031 90 N CA 1.650 54.877 53.050 0.294 0.000 0.852 90 N CB -0.166 38.519 38.487 0.331 0.000 1.018 90 N HN 0.416 nan 8.380 nan 0.000 0.423 91 E N 0.966 121.340 120.200 0.291 0.000 2.038 91 E HA -0.243 4.404 4.350 0.495 0.000 0.195 91 E C 1.930 178.660 176.600 0.216 0.000 1.000 91 E CA 1.392 57.964 56.400 0.286 0.000 0.803 91 E CB -0.106 29.747 29.700 0.254 0.000 0.750 91 E HN 0.334 nan 8.360 nan 0.000 0.448 92 K N 0.639 121.148 120.400 0.181 0.000 2.026 92 K HA -0.229 4.388 4.320 0.495 0.000 0.208 92 K C 2.455 179.068 176.600 0.022 0.000 1.048 92 K CA 1.311 57.619 56.287 0.035 0.000 0.929 92 K CB -0.227 32.133 32.500 -0.233 0.000 0.713 92 K HN 0.015 nan 8.250 nan 0.000 0.439 93 R N 0.595 121.131 120.500 0.059 0.000 2.132 93 R HA -0.160 4.476 4.340 0.495 0.000 0.233 93 R C 2.429 178.884 176.300 0.258 0.000 1.125 93 R CA 2.425 58.575 56.100 0.082 0.000 0.914 93 R CB -0.516 29.810 30.300 0.043 0.000 0.845 93 R HN 0.284 nan 8.270 nan 0.000 0.431 94 I N 0.775 121.588 120.570 0.405 0.000 2.194 94 I HA -0.333 4.133 4.170 0.495 0.000 0.246 94 I C 2.415 178.685 176.117 0.256 0.000 1.093 94 I CA 1.187 62.773 61.300 0.477 0.000 1.355 94 I CB -0.201 38.055 38.000 0.427 0.000 1.046 94 I HN 0.322 nan 8.210 nan 0.000 0.413 95 L N 0.548 121.827 121.223 0.094 0.000 2.056 95 L HA -0.209 4.428 4.340 0.495 0.000 0.207 95 L C 2.697 179.573 176.870 0.010 0.000 1.078 95 L CA 1.308 56.108 54.840 -0.067 0.000 0.749 95 L CB -0.584 41.425 42.059 -0.084 0.000 0.901 95 L HN 0.441 nan 8.230 nan 0.000 0.433 96 Q N 0.147 119.976 119.800 0.047 0.000 2.500 96 Q HA -0.142 4.495 4.340 0.495 0.000 0.213 96 Q C 1.380 177.438 176.000 0.097 0.000 0.974 96 Q CA 1.544 57.370 55.803 0.038 0.000 0.918 96 Q CB 0.180 28.914 28.738 -0.006 0.000 0.980 96 Q HN 0.484 nan 8.270 nan 0.000 0.505 97 A N 0.517 123.457 122.820 0.200 0.000 2.127 97 A HA 0.268 4.885 4.320 0.495 0.000 0.204 97 A C 1.114 178.950 177.584 0.419 0.000 1.243 97 A CA 0.422 52.644 52.037 0.309 0.000 0.887 97 A CB -0.030 19.199 19.000 0.381 0.000 0.933 97 A HN 0.249 nan 8.150 nan 0.000 0.479 98 V N -1.062 119.052 119.914 0.333 0.000 3.319 98 V HA 0.449 4.866 4.120 0.495 0.000 0.303 98 V C -0.081 176.150 176.094 0.229 0.000 1.094 98 V CA -0.474 62.007 62.300 0.302 0.000 1.106 98 V CB 0.929 32.856 31.823 0.174 0.000 1.099 98 V HN 0.440 nan 8.190 nan 0.000 0.476 99 N N 0.569 119.417 118.700 0.246 0.000 2.976 99 N HA 0.322 5.359 4.740 0.495 0.000 0.249 99 N C -2.177 173.313 175.510 -0.033 0.000 1.258 99 N CA -0.211 52.899 53.050 0.099 0.000 0.864 99 N CB 1.490 40.055 38.487 0.131 0.000 1.551 99 N HN 0.758 nan 8.380 nan 0.000 0.607 100 F N 3.701 123.449 119.950 -0.337 0.000 2.654 100 F HA 0.574 5.362 4.527 0.435 0.000 0.308 100 F C -1.729 173.863 175.800 -0.347 0.000 1.108 100 F CA -1.487 56.227 58.000 -0.476 0.000 0.957 100 F CB 1.872 40.410 39.000 -0.770 0.000 1.309 100 F HN 0.164 nan 8.300 nan 0.000 0.446 101 P HA -0.048 nan 4.420 nan 0.000 0.221 101 P C 0.720 177.845 177.300 -0.292 0.000 1.150 101 P CA 1.310 63.980 63.100 -0.717 0.000 0.800 101 P CB 0.036 30.975 31.700 -1.268 0.000 0.787 102 F N -0.614 119.364 119.950 0.047 0.000 2.664 102 F HA 0.282 4.857 4.527 0.080 0.000 0.301 102 F C 0.927 176.806 175.800 0.132 0.000 1.126 102 F CA -0.563 57.513 58.000 0.126 0.000 1.373 102 F CB -0.884 38.246 39.000 0.216 0.000 1.042 102 F HN -0.208 nan 8.300 nan 0.000 0.535 103 L N -0.608 120.757 121.223 0.237 0.000 2.370 103 L HA 0.576 5.213 4.340 0.495 0.000 0.266 103 L C -0.066 176.860 176.870 0.094 0.000 1.002 103 L CA -1.351 53.592 54.840 0.171 0.000 0.818 103 L CB 1.967 44.091 42.059 0.107 0.000 1.325 103 L HN -0.389 nan 8.230 nan 0.000 0.418 104 V N 1.113 121.080 119.914 0.088 0.000 2.963 104 V HA 0.063 4.480 4.120 0.495 0.000 0.306 104 V C 0.314 176.413 176.094 0.009 0.000 1.077 104 V CA -0.330 62.007 62.300 0.061 0.000 1.124 104 V CB 0.547 32.421 31.823 0.084 0.000 0.987 104 V HN 0.636 nan 8.190 nan 0.000 0.487 105 K N 2.603 123.011 120.400 0.012 0.000 2.211 105 K HA 0.504 5.121 4.320 0.495 0.000 0.275 105 K C -0.783 175.794 176.600 -0.039 0.000 1.024 105 K CA -0.665 55.613 56.287 -0.015 0.000 0.887 105 K CB 1.492 33.988 32.500 -0.008 0.000 1.084 105 K HN 0.454 nan 8.250 nan 0.000 0.463 106 L N 2.528 123.712 121.223 -0.065 0.000 2.312 106 L HA 0.204 4.841 4.340 0.495 0.000 0.281 106 L C 0.571 177.331 176.870 -0.183 0.000 1.070 106 L CA 0.516 55.297 54.840 -0.099 0.000 0.805 106 L CB 1.392 43.413 42.059 -0.063 0.000 1.174 106 L HN 0.654 nan 8.230 nan 0.000 0.434 107 E N 2.585 122.556 120.200 -0.382 0.000 2.288 107 E HA 0.303 4.950 4.350 0.495 0.000 0.200 107 E C -0.882 175.324 176.600 -0.656 0.000 0.880 107 E CA 0.562 56.540 56.400 -0.703 0.000 0.971 107 E CB 0.306 29.187 29.700 -1.365 0.000 0.954 107 E HN 0.500 nan 8.360 nan 0.000 0.489 108 F N 0.048 119.960 119.950 -0.063 0.000 2.577 108 F HA 0.629 5.459 4.527 0.505 0.000 0.318 108 F C -0.249 175.625 175.800 0.122 0.000 1.065 108 F CA -1.529 56.493 58.000 0.038 0.000 0.929 108 F CB 1.900 40.940 39.000 0.067 0.000 1.237 108 F HN -0.205 nan 8.300 nan 0.000 0.468 109 S N 1.587 117.525 115.700 0.397 0.000 2.549 109 S HA 0.949 5.716 4.470 0.495 0.000 0.280 109 S C -1.248 173.672 174.600 0.534 0.000 1.109 109 S CA -0.772 57.617 58.200 0.314 0.000 0.905 109 S CB 2.490 65.695 63.200 0.010 0.000 1.081 109 S HN 1.000 nan 8.310 nan 0.000 0.477 110 F N -1.422 118.746 119.950 0.363 0.000 2.890 110 F HA 0.726 5.549 4.527 0.493 0.000 0.326 110 F C -1.703 174.347 175.800 0.417 0.000 1.143 110 F CA -1.063 57.122 58.000 0.307 0.000 0.906 110 F CB 0.618 39.695 39.000 0.129 0.000 1.303 110 F HN 0.840 nan 8.300 nan 0.000 0.447 111 K N 0.454 121.099 120.400 0.408 0.000 2.263 111 K HA 0.861 5.478 4.320 0.495 0.000 0.249 111 K C -1.916 174.862 176.600 0.297 0.000 1.076 111 K CA -0.255 56.172 56.287 0.232 0.000 0.884 111 K CB 2.410 34.938 32.500 0.047 0.000 1.394 111 K HN 0.938 nan 8.250 nan 0.000 0.476 112 D N -1.845 118.679 120.400 0.206 0.000 2.825 112 D HA 0.204 5.141 4.640 0.495 0.000 0.327 112 D C 0.341 176.695 176.300 0.089 0.000 1.277 112 D CA -0.662 53.446 54.000 0.180 0.000 0.950 112 D CB 0.006 40.943 40.800 0.229 0.000 1.438 112 D HN 0.498 nan 8.370 nan 0.000 0.526 113 N N -0.517 118.229 118.700 0.076 0.000 2.036 113 N HA -0.150 4.887 4.740 0.495 0.000 0.195 113 N C 1.275 176.789 175.510 0.007 0.000 1.037 113 N CA 1.929 55.005 53.050 0.043 0.000 0.855 113 N CB -0.117 38.395 38.487 0.042 0.000 1.033 113 N HN 0.339 nan 8.380 nan 0.000 0.423 114 S N 0.216 115.916 115.700 0.000 0.000 2.441 114 S HA 0.119 4.886 4.470 0.495 0.000 0.224 114 S C 0.556 175.060 174.600 -0.159 0.000 1.043 114 S CA 0.185 58.352 58.200 -0.055 0.000 0.948 114 S CB 0.257 63.439 63.200 -0.030 0.000 0.810 114 S HN 0.333 nan 8.310 nan 0.000 0.504 115 N N 0.434 119.017 118.700 -0.196 0.000 2.577 115 N HA 0.517 5.554 4.740 0.495 0.000 0.285 115 N C -1.408 173.716 175.510 -0.643 0.000 1.309 115 N CA -0.549 52.212 53.050 -0.481 0.000 0.798 115 N CB 1.314 39.395 38.487 -0.677 0.000 1.463 115 N HN 0.052 nan 8.380 nan 0.000 0.518 116 L N 0.869 121.540 121.223 -0.920 0.000 2.325 116 L HA 0.532 5.169 4.340 0.495 0.000 0.278 116 L C -1.207 175.067 176.870 -0.994 0.000 1.023 116 L CA -0.761 53.471 54.840 -1.015 0.000 0.811 116 L CB 0.727 41.971 42.059 -1.359 0.000 1.249 116 L HN 0.452 nan 8.230 nan 0.000 0.431 117 Y N 1.657 121.592 120.300 -0.609 0.000 2.545 117 Y HA 0.644 5.490 4.550 0.493 0.000 0.348 117 Y C -0.258 175.537 175.900 -0.175 0.000 1.002 117 Y CA -1.055 56.730 58.100 -0.525 0.000 1.039 117 Y CB 2.056 39.887 38.460 -1.049 0.000 1.271 117 Y HN 0.367 nan 8.280 nan 0.000 0.467 118 M N 2.913 122.536 119.600 0.039 0.000 2.060 118 M HA 0.373 5.150 4.480 0.495 0.000 0.275 118 M C -1.568 174.741 176.300 0.015 0.000 0.919 118 M CA -0.600 54.747 55.300 0.078 0.000 0.970 118 M CB 1.585 34.249 32.600 0.107 0.000 1.670 118 M HN 0.299 nan 8.290 nan 0.000 0.440 119 V N 4.516 124.429 119.914 -0.002 0.000 2.389 119 V HA 0.336 4.753 4.120 0.495 0.000 0.264 119 V C 0.161 176.148 176.094 -0.178 0.000 1.049 119 V CA 0.049 62.286 62.300 -0.105 0.000 0.932 119 V CB 0.435 32.167 31.823 -0.151 0.000 1.011 119 V HN 0.845 nan 8.190 nan 0.000 0.475 120 M N 2.890 122.467 119.600 -0.039 0.000 2.654 120 M HA 0.459 5.236 4.480 0.495 0.000 0.310 120 M C 0.170 176.578 176.300 0.181 0.000 1.211 120 M CA -0.503 54.810 55.300 0.021 0.000 0.947 120 M CB 1.288 33.928 32.600 0.067 0.000 1.647 120 M HN 0.555 nan 8.290 nan 0.000 0.481 121 E N 0.735 121.038 120.200 0.172 0.000 2.376 121 E HA -0.034 4.613 4.350 0.495 0.000 0.266 121 E C -1.482 175.264 176.600 0.243 0.000 1.009 121 E CA -0.063 56.487 56.400 0.251 0.000 0.902 121 E CB 0.521 30.300 29.700 0.131 0.000 0.972 121 E HN 0.455 nan 8.360 nan 0.000 0.439 122 Y N 5.077 125.451 120.300 0.124 0.000 2.480 122 Y HA 0.249 5.105 4.550 0.510 0.000 0.341 122 Y C -1.041 174.910 175.900 0.085 0.000 1.031 122 Y CA -0.652 57.500 58.100 0.086 0.000 1.295 122 Y CB 0.464 38.959 38.460 0.059 0.000 1.162 122 Y HN 0.209 nan 8.280 nan 0.000 0.523 123 V N 8.479 128.241 119.914 -0.252 0.000 2.320 123 V HA 0.316 4.733 4.120 0.495 0.000 0.265 123 V C 0.957 176.811 176.094 -0.400 0.000 1.048 123 V CA 0.254 62.395 62.300 -0.265 0.000 0.865 123 V CB 0.190 32.012 31.823 -0.002 0.000 1.043 123 V HN 1.019 nan 8.190 nan 0.000 0.474 124 A N 3.945 126.373 122.820 -0.653 0.000 2.167 124 A HA 0.139 4.756 4.320 0.495 0.000 0.214 124 A C 2.186 179.936 177.584 0.277 0.000 1.151 124 A CA 1.058 52.947 52.037 -0.247 0.000 0.735 124 A CB -0.281 18.575 19.000 -0.240 0.000 0.802 124 A HN 0.894 nan 8.150 nan 0.000 0.467 125 G N -0.563 108.365 108.800 0.213 0.000 2.535 125 G HA2 0.338 4.595 3.960 0.495 0.000 0.218 125 G HA3 0.338 4.595 3.960 0.495 0.000 0.218 125 G C 1.076 175.998 174.900 0.037 0.000 1.122 125 G CA 0.705 46.026 45.100 0.368 0.000 0.769 125 G HN 1.655 nan 8.290 nan 0.000 0.549 126 G N -0.499 108.051 108.800 -0.415 0.000 2.796 126 G HA2 -0.157 4.100 3.960 0.495 0.000 0.571 126 G HA3 -0.157 4.100 3.960 0.495 0.000 0.571 126 G C -0.347 174.167 174.900 -0.642 0.000 1.370 126 G CA -0.307 44.018 45.100 -1.291 0.000 0.856 126 G HN 0.534 nan 8.290 nan 0.000 0.538 127 E N -0.146 119.742 120.200 -0.520 0.000 2.383 127 E HA 0.320 4.967 4.350 0.495 0.000 0.264 127 E C 1.686 178.071 176.600 -0.358 0.000 1.050 127 E CA -0.143 56.114 56.400 -0.238 0.000 0.896 127 E CB 0.901 30.600 29.700 -0.002 0.000 0.982 127 E HN 0.541 nan 8.360 nan 0.000 0.424 128 M N 2.653 122.126 119.600 -0.212 0.000 2.149 128 M HA -0.183 4.594 4.480 0.495 0.000 0.261 128 M C 1.696 177.955 176.300 -0.067 0.000 1.064 128 M CA 1.565 56.736 55.300 -0.214 0.000 1.102 128 M CB -0.098 32.390 32.600 -0.188 0.000 1.369 128 M HN 0.712 nan 8.290 nan 0.000 0.408 129 F N 1.218 121.083 119.950 -0.141 0.000 2.025 129 F HA -0.334 4.486 4.527 0.489 0.000 0.297 129 F C 2.529 178.309 175.800 -0.034 0.000 1.132 129 F CA 2.642 60.600 58.000 -0.070 0.000 1.191 129 F CB -0.828 38.152 39.000 -0.034 0.000 0.963 129 F HN 0.331 nan 8.300 nan 0.000 0.481 130 S N -0.625 115.142 115.700 0.112 0.000 2.380 130 S HA -0.336 4.431 4.470 0.495 0.000 0.229 130 S C 1.819 176.515 174.600 0.160 0.000 1.043 130 S CA 1.942 60.198 58.200 0.094 0.000 1.038 130 S CB -1.502 61.805 63.200 0.179 0.000 0.872 130 S HN 0.697 nan 8.310 nan 0.000 0.456 131 H N 0.433 119.496 119.070 -0.013 0.000 2.395 131 H HA 0.128 4.983 4.556 0.499 0.000 0.299 131 H C 2.298 177.632 175.328 0.010 0.000 1.070 131 H CA 0.911 56.992 56.048 0.055 0.000 1.356 131 H CB -0.152 29.636 29.762 0.044 0.000 1.401 131 H HN 0.255 nan 8.280 nan 0.000 0.524 132 L N 1.268 122.491 121.223 0.000 0.000 2.017 132 L HA -0.139 4.498 4.340 0.495 0.000 0.208 132 L C 2.267 178.918 176.870 -0.364 0.000 1.073 132 L CA 1.440 56.048 54.840 -0.387 0.000 0.745 132 L CB -0.290 41.488 42.059 -0.469 0.000 0.894 132 L HN 0.022 nan 8.230 nan 0.000 0.432 133 R N -0.289 119.988 120.500 -0.372 0.000 2.096 133 R HA -0.130 4.507 4.340 0.495 0.000 0.235 133 R C 2.408 178.598 176.300 -0.183 0.000 1.127 133 R CA 1.510 57.394 56.100 -0.359 0.000 0.968 133 R CB -0.735 29.256 30.300 -0.515 0.000 0.861 133 R HN 0.474 nan 8.270 nan 0.000 0.440 134 R N 0.292 120.735 120.500 -0.094 0.000 2.056 134 R HA -0.049 4.588 4.340 0.495 0.000 0.227 134 R C 2.139 178.436 176.300 -0.005 0.000 1.149 134 R CA 1.146 57.231 56.100 -0.025 0.000 0.937 134 R CB -0.273 30.042 30.300 0.026 0.000 0.835 134 R HN -0.040 nan 8.270 nan 0.000 0.430 135 I N 0.236 120.834 120.570 0.048 0.000 2.315 135 I HA -0.161 4.306 4.170 0.495 0.000 0.251 135 I C 1.876 177.998 176.117 0.007 0.000 1.125 135 I CA 2.016 63.369 61.300 0.088 0.000 1.392 135 I CB -0.558 37.593 38.000 0.252 0.000 1.065 135 I HN 0.718 nan 8.210 nan 0.000 0.424 136 G N 0.058 108.811 108.800 -0.078 0.000 4.024 136 G HA2 -0.206 4.051 3.960 0.495 0.000 0.206 136 G HA3 -0.206 4.051 3.960 0.495 0.000 0.206 136 G C 0.570 175.372 174.900 -0.164 0.000 1.608 136 G CA 0.049 45.092 45.100 -0.094 0.000 1.221 136 G HN 0.488 nan 8.290 nan 0.000 0.623 137 R N -0.327 120.083 120.500 -0.151 0.000 2.831 137 R HA 0.784 5.421 4.340 0.495 0.000 0.266 137 R C -1.624 174.624 176.300 -0.086 0.000 1.051 137 R CA -0.822 55.166 56.100 -0.186 0.000 0.943 137 R CB 0.932 31.195 30.300 -0.062 0.000 1.228 137 R HN 0.366 nan 8.270 nan 0.000 0.467 138 F N 0.243 120.186 119.950 -0.011 0.000 2.522 138 F HA 0.430 5.254 4.527 0.496 0.000 0.324 138 F C 0.258 176.082 175.800 0.040 0.000 1.077 138 F CA -1.267 56.715 58.000 -0.030 0.000 0.944 138 F CB 2.231 41.130 39.000 -0.168 0.000 1.175 138 F HN 0.474 nan 8.300 nan 0.000 0.468 139 S N 1.655 117.532 115.700 0.295 0.000 2.564 139 S HA 0.058 4.825 4.470 0.495 0.000 0.278 139 S C 1.218 175.922 174.600 0.173 0.000 1.333 139 S CA -0.550 57.751 58.200 0.169 0.000 1.048 139 S CB 0.663 63.926 63.200 0.105 0.000 0.900 139 S HN 0.646 nan 8.310 nan 0.000 0.505 140 E N 2.282 122.576 120.200 0.155 0.000 2.169 140 E HA -0.202 4.445 4.350 0.495 0.000 0.202 140 E C -0.843 175.778 176.600 0.034 0.000 1.016 140 E CA 1.461 57.990 56.400 0.215 0.000 0.817 140 E CB -1.036 28.837 29.700 0.287 0.000 0.736 140 E HN 0.500 nan 8.360 nan 0.000 0.462 141 P HA -0.164 nan 4.420 nan 0.000 0.216 141 P C 1.114 178.342 177.300 -0.121 0.000 1.153 141 P CA 1.299 64.292 63.100 -0.178 0.000 0.848 141 P CB -0.081 31.526 31.700 -0.155 0.000 0.787 142 H N -0.785 118.176 119.070 -0.181 0.000 2.423 142 H HA -0.022 4.827 4.556 0.487 0.000 0.297 142 H C 1.748 176.928 175.328 -0.246 0.000 1.075 142 H CA 0.935 56.798 56.048 -0.308 0.000 1.342 142 H CB 0.036 29.627 29.762 -0.285 0.000 1.395 142 H HN -0.021 nan 8.280 nan 0.000 0.530 143 A N 1.284 124.183 122.820 0.132 0.000 1.841 143 A HA -0.163 4.454 4.320 0.495 0.000 0.214 143 A C 2.352 180.066 177.584 0.217 0.000 1.195 143 A CA 1.298 53.493 52.037 0.263 0.000 0.611 143 A CB -0.753 18.459 19.000 0.354 0.000 0.835 143 A HN 0.451 nan 8.150 nan 0.000 0.443 144 R N -1.391 119.135 120.500 0.043 0.000 2.136 144 R HA -0.264 4.373 4.340 0.495 0.000 0.242 144 R C 1.986 178.259 176.300 -0.044 0.000 1.131 144 R CA 2.413 58.374 56.100 -0.232 0.000 0.937 144 R CB -0.722 29.071 30.300 -0.845 0.000 0.863 144 R HN 0.511 nan 8.270 nan 0.000 0.435 145 F N 0.308 120.104 119.950 -0.256 0.000 2.115 145 F HA -0.309 4.535 4.527 0.528 0.000 0.300 145 F C 1.626 177.323 175.800 -0.172 0.000 1.092 145 F CA 1.733 59.558 58.000 -0.291 0.000 1.245 145 F CB -0.362 38.344 39.000 -0.490 0.000 0.995 145 F HN 0.127 nan 8.300 nan 0.000 0.481 146 Y N 0.005 120.279 120.300 -0.044 0.000 2.243 146 Y HA 0.112 4.945 4.550 0.473 0.000 0.293 146 Y C 2.543 178.385 175.900 -0.097 0.000 1.124 146 Y CA 0.441 58.445 58.100 -0.159 0.000 1.159 146 Y CB -1.531 36.922 38.460 -0.012 0.000 1.008 146 Y HN 0.145 nan 8.280 nan 0.000 0.527 147 A N 0.611 123.586 122.820 0.259 0.000 1.842 147 A HA -0.230 4.387 4.320 0.495 0.000 0.217 147 A C 2.557 180.335 177.584 0.323 0.000 1.206 147 A CA 2.673 54.910 52.037 0.333 0.000 0.630 147 A CB -1.519 17.793 19.000 0.518 0.000 0.839 147 A HN 0.404 nan 8.150 nan 0.000 0.447 148 A N -0.944 122.135 122.820 0.432 0.000 1.984 148 A HA -0.387 4.230 4.320 0.495 0.000 0.224 148 A C 2.053 179.782 177.584 0.242 0.000 1.256 148 A CA 2.495 54.762 52.037 0.383 0.000 0.679 148 A CB -0.883 18.148 19.000 0.051 0.000 0.829 148 A HN 0.750 nan 8.150 nan 0.000 0.483 149 Q N -1.320 118.445 119.800 -0.057 0.000 2.311 149 Q HA 0.059 4.696 4.340 0.495 0.000 0.203 149 Q C 1.827 177.779 176.000 -0.081 0.000 0.954 149 Q CA 0.797 56.436 55.803 -0.274 0.000 0.885 149 Q CB -0.050 28.117 28.738 -0.952 0.000 0.963 149 Q HN 0.672 nan 8.270 nan 0.000 0.471 150 I N -0.191 120.325 120.570 -0.090 0.000 2.584 150 I HA -0.144 4.323 4.170 0.495 0.000 0.255 150 I C 2.120 178.082 176.117 -0.258 0.000 1.145 150 I CA 0.776 61.897 61.300 -0.300 0.000 1.462 150 I CB -0.632 37.124 38.000 -0.406 0.000 1.102 150 I HN 0.049 nan 8.210 nan 0.000 0.433 151 V N 1.446 121.423 119.914 0.104 0.000 2.332 151 V HA -0.270 4.147 4.120 0.495 0.000 0.248 151 V C 2.599 178.856 176.094 0.270 0.000 1.055 151 V CA 1.617 64.091 62.300 0.289 0.000 1.038 151 V CB -0.535 31.459 31.823 0.286 0.000 0.651 151 V HN 0.325 nan 8.190 nan 0.000 0.450 152 L N -0.411 121.013 121.223 0.336 0.000 2.056 152 L HA -0.145 4.492 4.340 0.495 0.000 0.207 152 L C 2.614 179.648 176.870 0.272 0.000 1.078 152 L CA 1.944 57.046 54.840 0.436 0.000 0.749 152 L CB -1.119 41.433 42.059 0.822 0.000 0.901 152 L HN 0.369 nan 8.230 nan 0.000 0.433 153 T N -0.238 114.455 114.554 0.230 0.000 2.821 153 T HA -0.119 4.528 4.350 0.495 0.000 0.267 153 T C 1.711 176.424 174.700 0.022 0.000 1.046 153 T CA 1.096 63.190 62.100 -0.010 0.000 1.139 153 T CB -0.218 68.736 68.868 0.143 0.000 0.871 153 T HN 0.051 nan 8.240 nan 0.000 0.454 154 F N 1.594 121.415 119.950 -0.215 0.000 2.146 154 F HA 0.098 4.932 4.527 0.511 0.000 0.298 154 F C 2.470 178.013 175.800 -0.429 0.000 1.096 154 F CA 0.067 57.726 58.000 -0.568 0.000 1.275 154 F CB -1.002 37.415 39.000 -0.972 0.000 1.008 154 F HN 0.246 nan 8.300 nan 0.000 0.480 155 E N -0.857 119.420 120.200 0.127 0.000 2.130 155 E HA -0.294 4.353 4.350 0.495 0.000 0.196 155 E C 2.131 178.730 176.600 -0.001 0.000 0.998 155 E CA 1.576 58.043 56.400 0.112 0.000 0.806 155 E CB -0.318 29.450 29.700 0.113 0.000 0.738 155 E HN 0.522 nan 8.360 nan 0.000 0.459 156 Y N 0.654 120.788 120.300 -0.277 0.000 2.153 156 Y HA -0.107 4.755 4.550 0.520 0.000 0.289 156 Y C 2.022 177.742 175.900 -0.300 0.000 1.119 156 Y CA 1.109 58.977 58.100 -0.386 0.000 1.116 156 Y CB -0.543 37.398 38.460 -0.864 0.000 1.004 156 Y HN -0.077 nan 8.280 nan 0.000 0.501 157 L N 0.050 121.117 121.223 -0.260 0.000 1.991 157 L HA -0.387 4.250 4.340 0.495 0.000 0.221 157 L C 2.631 179.379 176.870 -0.203 0.000 1.079 157 L CA 2.073 56.757 54.840 -0.260 0.000 0.778 157 L CB -1.017 41.019 42.059 -0.038 0.000 0.893 157 L HN 0.399 nan 8.230 nan 0.000 0.437 158 H N -0.557 118.398 119.070 -0.193 0.000 2.387 158 H HA -0.136 4.723 4.556 0.505 0.000 0.299 158 H C 2.547 177.765 175.328 -0.183 0.000 1.099 158 H CA 1.528 57.481 56.048 -0.158 0.000 1.315 158 H CB -0.631 29.116 29.762 -0.025 0.000 1.380 158 H HN 0.437 nan 8.280 nan 0.000 0.513 159 S N 0.045 115.698 115.700 -0.077 0.000 2.507 159 S HA -0.058 4.709 4.470 0.495 0.000 0.235 159 S C 1.412 175.865 174.600 -0.246 0.000 0.988 159 S CA 0.517 58.631 58.200 -0.143 0.000 0.944 159 S CB -0.213 62.898 63.200 -0.148 0.000 0.762 159 S HN 0.101 nan 8.310 nan 0.000 0.526 160 L N 1.774 122.773 121.223 -0.374 0.000 2.741 160 L HA 0.368 5.005 4.340 0.495 0.000 0.237 160 L C 0.125 176.794 176.870 -0.335 0.000 1.178 160 L CA 0.238 54.799 54.840 -0.464 0.000 0.973 160 L CB -0.643 40.833 42.059 -0.972 0.000 1.255 160 L HN 0.146 nan 8.230 nan 0.000 0.498 161 D N -1.357 118.909 120.400 -0.223 0.000 3.076 161 D HA -0.189 4.748 4.640 0.495 0.000 0.218 161 D C 0.098 176.287 176.300 -0.185 0.000 1.156 161 D CA 0.540 54.431 54.000 -0.182 0.000 0.921 161 D CB -0.701 40.000 40.800 -0.165 0.000 1.113 161 D HN 0.078 nan 8.370 nan 0.000 0.418 162 L N 0.938 122.045 121.223 -0.192 0.000 2.325 162 L HA 0.559 5.196 4.340 0.495 0.000 0.279 162 L C 0.455 177.295 176.870 -0.050 0.000 1.054 162 L CA -0.489 54.280 54.840 -0.119 0.000 0.804 162 L CB 1.460 43.429 42.059 -0.150 0.000 1.200 162 L HN 0.112 nan 8.230 nan 0.000 0.436 163 I N 2.019 122.569 120.570 -0.032 0.000 2.466 163 I HA 0.131 4.598 4.170 0.495 0.000 0.289 163 I C -0.107 176.001 176.117 -0.015 0.000 1.026 163 I CA -0.519 60.741 61.300 -0.067 0.000 1.078 163 I CB 1.849 39.767 38.000 -0.138 0.000 1.249 163 I HN 0.644 nan 8.210 nan 0.000 0.429 164 Y N 7.958 128.123 120.300 -0.225 0.000 2.114 164 Y HA -0.005 4.865 4.550 0.534 0.000 0.284 164 Y C 1.637 177.436 175.900 -0.169 0.000 1.119 164 Y CA 1.784 59.717 58.100 -0.280 0.000 1.108 164 Y CB 0.138 38.389 38.460 -0.348 0.000 0.995 164 Y HN 0.689 nan 8.280 nan 0.000 0.491 165 R N -1.014 119.277 120.500 -0.348 0.000 3.922 165 R HA -0.227 4.410 4.340 0.495 0.000 0.447 165 R C -0.390 175.713 176.300 -0.328 0.000 1.035 165 R CA 1.175 57.107 56.100 -0.280 0.000 1.289 165 R CB -1.954 28.266 30.300 -0.134 0.000 1.906 165 R HN 0.379 nan 8.270 nan 0.000 0.540 166 D N 0.201 120.201 120.400 -0.666 0.000 2.865 166 D HA 0.174 5.111 4.640 0.495 0.000 0.347 166 D C -0.865 175.336 176.300 -0.165 0.000 1.498 166 D CA -0.383 53.393 54.000 -0.373 0.000 0.787 166 D CB 0.362 41.020 40.800 -0.236 0.000 1.190 166 D HN 0.010 nan 8.370 nan 0.000 0.445 167 L N 2.223 123.488 121.223 0.071 0.000 2.455 167 L HA 0.271 4.908 4.340 0.495 0.000 0.272 167 L C -0.060 176.630 176.870 -0.301 0.000 1.174 167 L CA 0.820 55.769 54.840 0.182 0.000 0.869 167 L CB 0.018 42.260 42.059 0.305 0.000 1.130 167 L HN 0.154 nan 8.230 nan 0.000 0.474 168 K N 3.480 123.694 120.400 -0.310 0.000 2.610 168 K HA 0.325 4.942 4.320 0.495 0.000 0.267 168 K C -2.848 173.641 176.600 -0.185 0.000 0.943 168 K CA -1.310 54.651 56.287 -0.544 0.000 0.862 168 K CB 1.035 33.230 32.500 -0.508 0.000 1.376 168 K HN 0.092 nan 8.250 nan 0.000 0.412 169 P HA -0.229 nan 4.420 nan 0.000 0.218 169 P C 0.370 177.696 177.300 0.044 0.000 1.152 169 P CA 1.589 64.727 63.100 0.063 0.000 0.857 169 P CB 0.155 32.005 31.700 0.250 0.000 0.787 170 E N -1.242 118.927 120.200 -0.050 0.000 2.333 170 E HA -0.118 4.529 4.350 0.495 0.000 0.198 170 E C 1.213 177.791 176.600 -0.037 0.000 1.007 170 E CA 0.815 57.141 56.400 -0.124 0.000 0.845 170 E CB -0.626 28.907 29.700 -0.279 0.000 0.766 170 E HN 0.320 nan 8.360 nan 0.000 0.507 171 N N -0.443 118.246 118.700 -0.018 0.000 2.205 171 N HA 0.107 5.144 4.740 0.495 0.000 0.201 171 N C -0.533 175.003 175.510 0.043 0.000 1.128 171 N CA 0.107 53.181 53.050 0.041 0.000 0.867 171 N CB 0.733 39.277 38.487 0.096 0.000 0.996 171 N HN 0.121 nan 8.380 nan 0.000 0.503 172 L N 2.029 123.250 121.223 -0.004 0.000 2.272 172 L HA 0.419 5.056 4.340 0.495 0.000 0.284 172 L C -0.265 176.572 176.870 -0.054 0.000 1.045 172 L CA -0.390 54.426 54.840 -0.041 0.000 0.842 172 L CB 0.800 42.797 42.059 -0.104 0.000 1.224 172 L HN -0.201 nan 8.230 nan 0.000 0.430 173 L N 4.351 125.575 121.223 0.001 0.000 2.305 173 L HA 0.411 5.048 4.340 0.495 0.000 0.281 173 L C 0.162 177.034 176.870 0.003 0.000 1.085 173 L CA -0.444 54.405 54.840 0.014 0.000 0.813 173 L CB 1.305 43.423 42.059 0.099 0.000 1.157 173 L HN 0.434 nan 8.230 nan 0.000 0.436 174 I N 2.961 123.522 120.570 -0.015 0.000 2.325 174 I HA 0.133 4.600 4.170 0.495 0.000 0.291 174 I C 0.108 176.315 176.117 0.151 0.000 1.019 174 I CA -0.420 60.921 61.300 0.070 0.000 1.302 174 I CB 1.266 39.311 38.000 0.074 0.000 1.401 174 I HN 0.640 nan 8.210 nan 0.000 0.485 175 D N 5.654 126.162 120.400 0.180 0.000 2.423 175 D HA 0.062 4.999 4.640 0.495 0.000 0.255 175 D C 0.657 177.052 176.300 0.158 0.000 1.174 175 D CA -0.395 53.680 54.000 0.125 0.000 1.008 175 D CB 0.871 41.741 40.800 0.117 0.000 1.101 175 D HN 0.462 nan 8.370 nan 0.000 0.516 176 Q N -0.983 118.762 119.800 -0.091 0.000 2.268 176 Q HA -0.214 4.423 4.340 0.495 0.000 0.210 176 Q C 1.366 177.509 176.000 0.239 0.000 0.988 176 Q CA 1.372 57.075 55.803 -0.166 0.000 0.883 176 Q CB 0.012 28.510 28.738 -0.400 0.000 0.911 176 Q HN 0.566 nan 8.270 nan 0.000 0.430 177 Q N -1.309 118.640 119.800 0.248 0.000 2.280 177 Q HA 0.097 4.734 4.340 0.495 0.000 0.201 177 Q C 0.413 176.617 176.000 0.341 0.000 0.890 177 Q CA 0.298 56.295 55.803 0.324 0.000 0.947 177 Q CB 0.874 29.846 28.738 0.390 0.000 1.081 177 Q HN 0.535 nan 8.270 nan 0.000 0.502 178 G N 0.917 109.920 108.800 0.337 0.000 2.179 178 G HA2 -0.301 3.956 3.960 0.495 0.000 0.257 178 G HA3 -0.301 3.956 3.960 0.495 0.000 0.257 178 G C -0.426 174.644 174.900 0.283 0.000 1.010 178 G CA 0.258 45.534 45.100 0.293 0.000 0.736 178 G HN 0.332 nan 8.290 nan 0.000 0.513 179 Y N -0.808 119.679 120.300 0.312 0.000 2.419 179 Y HA 0.652 5.460 4.550 0.430 0.000 0.328 179 Y C 1.025 177.011 175.900 0.142 0.000 1.162 179 Y CA -1.367 56.878 58.100 0.241 0.000 1.174 179 Y CB 0.823 39.399 38.460 0.192 0.000 1.228 179 Y HN 0.049 nan 8.280 nan 0.000 0.473 180 I N 2.341 123.010 120.570 0.165 0.000 2.720 180 I HA 0.113 4.580 4.170 0.495 0.000 0.287 180 I C -0.299 175.904 176.117 0.144 0.000 1.090 180 I CA -0.699 60.633 61.300 0.053 0.000 1.384 180 I CB 0.642 38.582 38.000 -0.100 0.000 1.420 180 I HN 0.502 nan 8.210 nan 0.000 0.575 181 Q N 4.114 123.979 119.800 0.109 0.000 2.269 181 Q HA 0.361 4.998 4.340 0.495 0.000 0.263 181 Q C -1.284 174.782 176.000 0.110 0.000 0.983 181 Q CA -0.567 55.319 55.803 0.140 0.000 0.777 181 Q CB 2.484 31.294 28.738 0.120 0.000 1.273 181 Q HN 0.305 nan 8.270 nan 0.000 0.440 182 V N 2.200 122.195 119.914 0.134 0.000 2.432 182 V HA 0.415 4.832 4.120 0.495 0.000 0.271 182 V C 0.560 176.795 176.094 0.236 0.000 1.046 182 V CA -0.034 62.334 62.300 0.112 0.000 0.945 182 V CB 1.356 33.190 31.823 0.018 0.000 0.992 182 V HN 0.697 nan 8.190 nan 0.000 0.471 183 T N 2.897 117.589 114.554 0.230 0.000 2.949 183 T HA 0.459 5.106 4.350 0.495 0.000 0.287 183 T C -0.629 174.281 174.700 0.351 0.000 1.034 183 T CA -0.208 62.061 62.100 0.281 0.000 1.018 183 T CB 1.073 70.051 68.868 0.184 0.000 1.135 183 T HN 0.966 nan 8.240 nan 0.000 0.532 184 D N 0.891 121.498 120.400 0.345 0.000 4.847 184 D HA -0.158 4.779 4.640 0.495 0.000 0.237 184 D C -0.700 175.810 176.300 0.350 0.000 1.164 184 D CA 0.350 54.502 54.000 0.253 0.000 1.196 184 D CB -0.843 39.999 40.800 0.071 0.000 0.717 184 D HN 0.471 nan 8.370 nan 0.000 0.348 185 F N 1.170 121.193 119.950 0.121 0.000 2.661 185 F HA 0.313 5.119 4.527 0.466 0.000 0.306 185 F C 2.317 178.122 175.800 0.007 0.000 1.094 185 F CA 0.356 58.452 58.000 0.161 0.000 1.254 185 F CB 0.574 39.702 39.000 0.214 0.000 1.040 185 F HN 0.441 nan 8.300 nan 0.000 0.562 186 G N -0.074 108.696 108.800 -0.049 0.000 2.605 186 G HA2 -0.295 3.962 3.960 0.495 0.000 0.222 186 G HA3 -0.295 3.962 3.960 0.495 0.000 0.222 186 G C 1.025 175.641 174.900 -0.475 0.000 1.092 186 G CA 1.142 46.086 45.100 -0.261 0.000 0.730 186 G HN 0.320 nan 8.290 nan 0.000 0.588 187 F N 0.051 119.923 119.950 -0.130 0.000 2.781 187 F HA 0.579 5.402 4.527 0.495 0.000 0.322 187 F C 1.099 176.807 175.800 -0.153 0.000 1.108 187 F CA -1.336 56.510 58.000 -0.256 0.000 1.179 187 F CB -0.013 38.801 39.000 -0.309 0.000 1.072 187 F HN 0.166 nan 8.300 nan 0.000 0.545 188 A N 1.446 124.299 122.820 0.055 0.000 2.409 188 A HA 0.490 5.107 4.320 0.495 0.000 0.262 188 A C 0.273 177.978 177.584 0.202 0.000 1.113 188 A CA -0.073 52.027 52.037 0.104 0.000 0.790 188 A CB 0.374 19.521 19.000 0.245 0.000 1.046 188 A HN 0.167 nan 8.150 nan 0.000 0.496 189 K N 1.566 122.053 120.400 0.145 0.000 2.371 189 K HA 0.366 4.983 4.320 0.495 0.000 0.251 189 K C -0.691 175.955 176.600 0.077 0.000 0.934 189 K CA -0.781 55.596 56.287 0.151 0.000 0.798 189 K CB 1.851 34.425 32.500 0.123 0.000 1.204 189 K HN 0.800 nan 8.250 nan 0.000 0.427 190 R N 2.714 123.267 120.500 0.088 0.000 2.210 190 R HA 0.302 4.939 4.340 0.495 0.000 0.338 190 R C -1.366 174.912 176.300 -0.036 0.000 1.062 190 R CA -0.275 55.796 56.100 -0.049 0.000 0.902 190 R CB 0.669 30.824 30.300 -0.242 0.000 1.050 190 R HN 0.265 nan 8.270 nan 0.000 0.461 191 V N 5.387 125.251 119.914 -0.084 0.000 2.653 191 V HA 0.299 4.716 4.120 0.495 0.000 0.298 191 V C -1.312 174.712 176.094 -0.115 0.000 1.097 191 V CA -0.885 61.364 62.300 -0.085 0.000 0.908 191 V CB 1.888 33.649 31.823 -0.103 0.000 1.024 191 V HN 0.749 nan 8.190 nan 0.000 0.435 192 K N 4.990 125.337 120.400 -0.090 0.000 2.276 192 K HA 0.656 5.273 4.320 0.495 0.000 0.285 192 K C 0.492 177.029 176.600 -0.105 0.000 1.062 192 K CA 0.673 56.905 56.287 -0.091 0.000 0.918 192 K CB 1.209 33.674 32.500 -0.059 0.000 1.055 192 K HN 1.458 nan 8.250 nan 0.000 0.477 193 G N 2.733 111.454 108.800 -0.132 0.000 2.660 193 G HA2 -0.231 4.026 3.960 0.495 0.000 0.247 193 G HA3 -0.231 4.026 3.960 0.495 0.000 0.247 193 G C -0.778 173.958 174.900 -0.274 0.000 1.328 193 G CA -0.876 44.128 45.100 -0.160 0.000 0.884 193 G HN 0.613 nan 8.290 nan 0.000 0.531 194 R N -0.523 119.750 120.500 -0.378 0.000 2.679 194 R HA 0.621 5.258 4.340 0.495 0.000 0.269 194 R C 0.459 176.192 176.300 -0.945 0.000 1.076 194 R CA 0.649 56.330 56.100 -0.698 0.000 1.160 194 R CB 1.057 30.855 30.300 -0.836 0.000 1.054 194 R HN 0.695 nan 8.270 nan 0.000 0.507 195 T N 0.352 114.180 114.554 -1.210 0.000 2.883 195 T HA 0.560 5.207 4.350 0.495 0.000 0.296 195 T C -1.432 172.490 174.700 -1.296 0.000 1.117 195 T CA -0.641 60.835 62.100 -1.040 0.000 1.006 195 T CB 0.807 69.274 68.868 -0.668 0.000 1.191 195 T HN 0.449 nan 8.240 nan 0.000 0.508 199 C N 1.357 120.497 119.300 -0.265 0.000 3.318 199 C HA 1.088 5.845 4.460 0.495 0.000 0.322 199 C C 0.502 175.167 174.990 -0.542 0.000 1.398 199 C CA -0.079 58.611 59.018 -0.548 0.000 1.339 199 C CB 1.080 28.228 27.740 -0.987 0.000 1.668 199 C HN 2.127 nan 8.230 nan 0.000 0.462 200 G N 0.462 108.892 108.800 -0.616 0.000 2.280 200 G HA2 0.417 4.674 3.960 0.495 0.000 0.277 200 G HA3 0.417 4.674 3.960 0.495 0.000 0.277 200 G C -0.945 173.921 174.900 -0.056 0.000 1.288 200 G CA -0.043 44.899 45.100 -0.263 0.000 1.075 200 G HN 1.357 nan 8.290 nan 0.000 0.480 201 T N 2.941 117.524 114.554 0.048 0.000 2.786 201 T HA 0.580 5.227 4.350 0.495 0.000 0.283 201 T C -1.376 173.446 174.700 0.203 0.000 0.992 201 T CA -0.638 61.539 62.100 0.129 0.000 0.954 201 T CB 2.240 71.195 68.868 0.144 0.000 0.934 201 T HN 0.307 nan 8.240 nan 0.000 0.440 202 P HA -0.206 nan 4.420 nan 0.000 0.219 202 P C 1.205 178.645 177.300 0.234 0.000 1.158 202 P CA 1.346 64.591 63.100 0.242 0.000 0.895 202 P CB 0.304 32.074 31.700 0.117 0.000 0.792 203 E N -2.198 118.131 120.200 0.214 0.000 2.153 203 E HA -0.174 4.473 4.350 0.495 0.000 0.194 203 E C 1.838 178.470 176.600 0.054 0.000 0.988 203 E CA 1.153 57.637 56.400 0.140 0.000 0.811 203 E CB -0.749 29.010 29.700 0.097 0.000 0.746 203 E HN 0.451 nan 8.360 nan 0.000 0.466 204 Y N 0.023 120.457 120.300 0.223 0.000 2.448 204 Y HA 0.129 4.981 4.550 0.503 0.000 0.289 204 Y C 0.713 176.790 175.900 0.294 0.000 1.114 204 Y CA -0.164 58.095 58.100 0.264 0.000 1.235 204 Y CB 0.108 38.685 38.460 0.194 0.000 1.045 204 Y HN -0.080 nan 8.280 nan 0.000 0.554 205 L N 1.328 122.698 121.223 0.244 0.000 2.693 205 L HA -0.116 4.521 4.340 0.495 0.000 0.292 205 L C 0.699 177.443 176.870 -0.210 0.000 1.243 205 L CA 0.148 54.988 54.840 0.000 0.000 0.903 205 L CB -0.131 41.900 42.059 -0.047 0.000 1.160 205 L HN 0.158 nan 8.230 nan 0.000 0.496 206 A N 6.536 129.051 122.820 -0.508 0.000 2.322 206 A HA 0.458 5.075 4.320 0.495 0.000 0.269 206 A C -1.469 175.622 177.584 -0.822 0.000 1.094 206 A CA -1.362 50.034 52.037 -1.069 0.000 0.807 206 A CB 0.447 18.974 19.000 -0.787 0.000 1.047 206 A HN 0.594 nan 8.150 nan 0.000 0.487 207 P HA -0.244 nan 4.420 nan 0.000 0.214 207 P C 1.294 178.351 177.300 -0.404 0.000 1.163 207 P CA 1.842 64.597 63.100 -0.575 0.000 0.889 207 P CB -0.080 31.309 31.700 -0.519 0.000 0.790 208 E N 0.414 120.397 120.200 -0.363 0.000 2.187 208 E HA -0.204 4.443 4.350 0.495 0.000 0.199 208 E C 1.982 178.454 176.600 -0.213 0.000 1.004 208 E CA 1.404 57.674 56.400 -0.216 0.000 0.813 208 E CB -1.312 28.305 29.700 -0.139 0.000 0.736 208 E HN 0.297 nan 8.360 nan 0.000 0.468 209 I N 1.013 121.350 120.570 -0.390 0.000 2.252 209 I HA -0.212 4.255 4.170 0.495 0.000 0.245 209 I C 2.786 178.727 176.117 -0.294 0.000 1.102 209 I CA 0.999 62.038 61.300 -0.435 0.000 1.385 209 I CB -0.440 37.169 38.000 -0.652 0.000 1.064 209 I HN 0.036 nan 8.210 nan 0.000 0.414 210 I N 1.062 121.419 120.570 -0.354 0.000 2.179 210 I HA -0.268 4.199 4.170 0.495 0.000 0.242 210 I C 2.348 178.316 176.117 -0.249 0.000 1.088 210 I CA 1.503 62.573 61.300 -0.382 0.000 1.357 210 I CB -0.363 37.356 38.000 -0.468 0.000 1.051 210 I HN 0.201 nan 8.210 nan 0.000 0.409 211 L N 0.639 121.745 121.223 -0.195 0.000 2.633 211 L HA -0.049 4.588 4.340 0.495 0.000 0.235 211 L C 0.644 177.481 176.870 -0.054 0.000 1.163 211 L CA 0.163 54.932 54.840 -0.118 0.000 0.859 211 L CB -0.610 41.382 42.059 -0.111 0.000 0.973 211 L HN 0.283 nan 8.230 nan 0.000 0.451 212 S N -0.176 115.506 115.700 -0.030 0.000 3.711 212 S HA -0.178 4.588 4.470 0.495 0.000 0.374 212 S C 1.039 175.721 174.600 0.138 0.000 0.969 212 S CA 0.613 58.856 58.200 0.072 0.000 1.198 212 S CB -1.115 62.105 63.200 0.033 0.000 0.903 212 S HN 0.529 nan 8.310 nan 0.000 0.493 213 K N 0.687 121.170 120.400 0.139 0.000 2.361 213 K HA 0.340 4.957 4.320 0.495 0.000 0.194 213 K C 1.067 177.808 176.600 0.236 0.000 1.032 213 K CA 0.540 56.916 56.287 0.150 0.000 1.048 213 K CB 0.585 33.118 32.500 0.055 0.000 0.842 213 K HN 0.874 nan 8.250 nan 0.000 0.526 214 G N 1.886 110.814 108.800 0.214 0.000 3.190 214 G HA2 -0.191 4.066 3.960 0.495 0.000 0.686 214 G HA3 -0.191 4.066 3.960 0.495 0.000 0.686 214 G C -0.955 173.796 174.900 -0.247 0.000 1.033 214 G CA -0.632 44.249 45.100 -0.365 0.000 0.797 214 G HN 0.256 nan 8.290 nan 0.000 0.567 215 Y N 0.404 120.436 120.300 -0.448 0.000 2.644 215 Y HA 0.861 5.707 4.550 0.493 0.000 0.338 215 Y C -0.089 175.631 175.900 -0.300 0.000 1.119 215 Y CA -1.055 56.869 58.100 -0.294 0.000 1.060 215 Y CB 1.067 39.390 38.460 -0.229 0.000 1.294 215 Y HN 0.926 nan 8.280 nan 0.000 0.472 216 N N -0.399 118.278 118.700 -0.038 0.000 3.255 216 N HA 0.295 5.332 4.740 0.495 0.000 0.359 216 N C 0.267 175.731 175.510 -0.076 0.000 1.463 216 N CA -0.770 52.210 53.050 -0.116 0.000 0.695 216 N CB 0.274 38.680 38.487 -0.134 0.000 1.581 216 N HN 0.547 nan 8.380 nan 0.000 0.622 217 K N -0.264 120.023 120.400 -0.188 0.000 2.228 217 K HA -0.076 4.541 4.320 0.495 0.000 0.205 217 K C 1.597 178.112 176.600 -0.142 0.000 1.045 217 K CA 1.530 57.598 56.287 -0.364 0.000 0.931 217 K CB -1.052 31.143 32.500 -0.508 0.000 0.727 217 K HN 0.667 nan 8.250 nan 0.000 0.458 218 A N 1.453 124.311 122.820 0.062 0.000 2.172 218 A HA -0.078 4.539 4.320 0.495 0.000 0.216 218 A C 2.323 180.032 177.584 0.210 0.000 1.154 218 A CA 1.317 53.507 52.037 0.256 0.000 0.701 218 A CB -0.695 18.441 19.000 0.226 0.000 0.789 218 A HN 0.194 nan 8.150 nan 0.000 0.465 219 V N -2.599 117.351 119.914 0.059 0.000 2.548 219 V HA -0.143 4.274 4.120 0.495 0.000 0.249 219 V C 1.727 177.874 176.094 0.087 0.000 1.055 219 V CA 2.151 64.465 62.300 0.023 0.000 1.065 219 V CB -0.717 31.018 31.823 -0.147 0.000 0.681 219 V HN 0.327 nan 8.190 nan 0.000 0.462 220 D N 0.009 120.366 120.400 -0.073 0.000 2.178 220 D HA -0.116 4.821 4.640 0.495 0.000 0.202 220 D C 1.799 178.065 176.300 -0.058 0.000 0.974 220 D CA 1.631 55.485 54.000 -0.242 0.000 0.841 220 D CB -0.307 40.058 40.800 -0.725 0.000 0.953 220 D HN 0.727 nan 8.370 nan 0.000 0.478 221 W N 0.477 121.970 121.300 0.321 0.000 2.381 221 W HA -0.099 4.858 4.660 0.495 0.000 0.301 221 W C 2.450 179.211 176.519 0.404 0.000 1.205 221 W CA 0.112 57.687 57.345 0.382 0.000 1.285 221 W CB -0.698 28.958 29.460 0.327 0.000 1.133 221 W HN 0.072 nan 8.180 nan 0.000 0.521 222 W N 1.548 123.047 121.300 0.332 0.000 2.354 222 W HA -0.250 4.706 4.660 0.493 0.000 0.315 222 W C 2.127 178.814 176.519 0.280 0.000 1.206 222 W CA 2.608 60.106 57.345 0.256 0.000 1.290 222 W CB -1.009 28.541 29.460 0.151 0.000 1.152 222 W HN -0.074 nan 8.180 nan 0.000 0.489 223 A N 1.087 124.249 122.820 0.571 0.000 1.986 223 A HA -0.253 4.364 4.320 0.495 0.000 0.220 223 A C 1.974 179.831 177.584 0.454 0.000 1.171 223 A CA 1.951 54.310 52.037 0.537 0.000 0.640 223 A CB -1.179 18.113 19.000 0.488 0.000 0.811 223 A HN 0.373 nan 8.150 nan 0.000 0.451 224 L N 0.133 121.619 121.223 0.439 0.000 1.989 224 L HA -0.070 4.567 4.340 0.495 0.000 0.211 224 L C 2.426 179.476 176.870 0.299 0.000 1.071 224 L CA 2.496 57.570 54.840 0.391 0.000 0.749 224 L CB -1.317 41.056 42.059 0.524 0.000 0.890 224 L HN 0.301 nan 8.230 nan 0.000 0.431 225 G N -1.456 107.485 108.800 0.235 0.000 2.432 225 G HA2 -0.171 4.086 3.960 0.495 0.000 0.219 225 G HA3 -0.171 4.086 3.960 0.495 0.000 0.219 225 G C 1.510 176.429 174.900 0.033 0.000 1.135 225 G CA 1.003 46.156 45.100 0.088 0.000 0.767 225 G HN 0.363 nan 8.290 nan 0.000 0.550 226 V N 0.382 120.297 119.914 0.002 0.000 2.548 226 V HA -0.048 4.369 4.120 0.495 0.000 0.249 226 V C 2.607 178.802 176.094 0.169 0.000 1.055 226 V CA 1.310 63.567 62.300 -0.072 0.000 1.065 226 V CB -0.175 31.503 31.823 -0.242 0.000 0.681 226 V HN 0.359 nan 8.190 nan 0.000 0.462 227 L N 0.047 121.501 121.223 0.384 0.000 1.994 227 L HA -0.147 4.490 4.340 0.495 0.000 0.208 227 L C 2.205 179.233 176.870 0.264 0.000 1.071 227 L CA 2.023 57.113 54.840 0.416 0.000 0.745 227 L CB -0.344 41.916 42.059 0.335 0.000 0.892 227 L HN 0.198 nan 8.230 nan 0.000 0.431 228 I N -1.757 118.934 120.570 0.201 0.000 2.286 228 I HA -0.328 4.139 4.170 0.495 0.000 0.248 228 I C 2.307 178.468 176.117 0.072 0.000 1.115 228 I CA 1.440 62.807 61.300 0.111 0.000 1.392 228 I CB -0.461 37.546 38.000 0.011 0.000 1.065 228 I HN 0.344 nan 8.210 nan 0.000 0.418 229 Y N 1.699 121.986 120.300 -0.022 0.000 2.109 229 Y HA -0.307 4.539 4.550 0.492 0.000 0.285 229 Y C 2.609 178.513 175.900 0.008 0.000 1.131 229 Y CA 2.095 60.207 58.100 0.021 0.000 1.121 229 Y CB -0.451 38.012 38.460 0.005 0.000 0.987 229 Y HN 0.206 nan 8.280 nan 0.000 0.495 230 E N -0.383 120.016 120.200 0.333 0.000 2.209 230 E HA -0.292 4.355 4.350 0.495 0.000 0.196 230 E C 2.171 178.801 176.600 0.050 0.000 0.993 230 E CA 1.469 57.982 56.400 0.188 0.000 0.819 230 E CB -0.271 29.547 29.700 0.197 0.000 0.745 230 E HN 0.595 nan 8.360 nan 0.000 0.477 231 M N -0.024 119.628 119.600 0.086 0.000 2.077 231 M HA -0.058 4.719 4.480 0.495 0.000 0.261 231 M C 2.019 178.313 176.300 -0.010 0.000 1.070 231 M CA 1.996 57.322 55.300 0.042 0.000 1.125 231 M CB 0.049 32.793 32.600 0.240 0.000 1.339 231 M HN 0.219 nan 8.290 nan 0.000 0.409 232 A N -1.239 121.610 122.820 0.048 0.000 2.251 232 A HA 0.436 5.053 4.320 0.495 0.000 0.209 232 A C 1.716 179.452 177.584 0.252 0.000 1.187 232 A CA 0.974 53.074 52.037 0.105 0.000 0.823 232 A CB -0.514 18.415 19.000 -0.117 0.000 0.846 232 A HN 0.555 nan 8.150 nan 0.000 0.486 233 A N -2.769 120.069 122.820 0.029 0.000 2.141 233 A HA 0.490 5.107 4.320 0.495 0.000 0.201 233 A C 1.674 179.048 177.584 -0.350 0.000 1.344 233 A CA 1.101 53.028 52.037 -0.184 0.000 0.971 233 A CB 0.017 18.572 19.000 -0.741 0.000 1.035 233 A HN 1.645 nan 8.150 nan 0.000 0.480 234 G N -1.792 106.834 108.800 -0.289 0.000 2.259 234 G HA2 -0.190 4.067 3.960 0.495 0.000 0.217 234 G HA3 -0.190 4.067 3.960 0.495 0.000 0.217 234 G C 0.095 174.943 174.900 -0.087 0.000 1.001 234 G CA 0.460 45.451 45.100 -0.182 0.000 0.627 234 G HN 1.476 nan 8.290 nan 0.000 0.501 235 Y N -1.233 119.085 120.300 0.030 0.000 2.615 235 Y HA 0.820 5.669 4.550 0.497 0.000 0.341 235 Y C -2.933 173.059 175.900 0.155 0.000 1.089 235 Y CA -3.201 54.892 58.100 -0.013 0.000 1.049 235 Y CB 0.577 38.926 38.460 -0.185 0.000 1.296 235 Y HN 0.037 nan 8.280 nan 0.000 0.470 236 P HA 0.201 nan 4.420 nan 0.000 0.274 236 P C -2.197 175.014 177.300 -0.149 0.000 1.231 236 P CA -1.832 61.274 63.100 0.010 0.000 0.790 236 P CB 0.897 32.606 31.700 0.016 0.000 0.951 237 P HA -0.001 nan 4.420 nan 0.000 0.226 237 P C -0.484 176.071 177.300 -1.241 0.000 1.153 237 P CA 1.205 63.381 63.100 -1.541 0.000 0.777 237 P CB 0.004 30.371 31.700 -2.223 0.000 0.794 238 F N 1.153 121.000 119.950 -0.172 0.000 2.577 238 F HA 0.454 5.276 4.527 0.493 0.000 0.344 238 F C -0.111 175.701 175.800 0.020 0.000 1.145 238 F CA -1.366 56.566 58.000 -0.113 0.000 0.996 238 F CB 0.866 39.824 39.000 -0.070 0.000 1.248 238 F HN -0.227 nan 8.300 nan 0.000 0.447 239 F N 0.882 120.854 119.950 0.037 0.000 2.599 239 F HA 1.024 5.848 4.527 0.495 0.000 0.311 239 F C -0.740 175.055 175.800 -0.007 0.000 1.076 239 F CA -1.415 56.593 58.000 0.013 0.000 0.937 239 F CB 1.527 40.528 39.000 0.001 0.000 1.282 239 F HN 0.648 nan 8.300 nan 0.000 0.460 240 A N 1.698 124.619 122.820 0.169 0.000 2.457 240 A HA 0.502 5.119 4.320 0.495 0.000 0.305 240 A C -0.893 176.746 177.584 0.092 0.000 1.110 240 A CA -0.442 51.633 52.037 0.063 0.000 0.616 240 A CB 0.455 19.433 19.000 -0.036 0.000 1.371 240 A HN 0.651 nan 8.150 nan 0.000 0.525 241 D N 0.134 120.558 120.400 0.040 0.000 2.327 241 D HA 0.173 5.110 4.640 0.495 0.000 0.205 241 D C 0.114 176.414 176.300 -0.000 0.000 0.989 241 D CA 1.176 55.195 54.000 0.031 0.000 0.873 241 D CB 0.397 41.212 40.800 0.024 0.000 0.955 241 D HN 0.429 nan 8.370 nan 0.000 0.515 242 Q N -0.436 119.344 119.800 -0.033 0.000 2.356 242 Q HA 0.245 4.882 4.340 0.495 0.000 0.270 242 Q C -1.936 173.970 176.000 -0.157 0.000 1.058 242 Q CA -1.950 53.811 55.803 -0.070 0.000 0.802 242 Q CB 2.906 31.608 28.738 -0.060 0.000 1.303 242 Q HN -0.203 nan 8.270 nan 0.000 0.444 243 P HA -0.227 nan 4.420 nan 0.000 0.216 243 P C 0.908 177.638 177.300 -0.949 0.000 1.154 243 P CA 1.378 64.153 63.100 -0.542 0.000 0.865 243 P CB 0.198 31.621 31.700 -0.461 0.000 0.789 244 I N -0.459 119.794 120.570 -0.527 0.000 2.118 244 I HA -0.286 4.181 4.170 0.495 0.000 0.241 244 I C 2.448 178.459 176.117 -0.178 0.000 1.070 244 I CA 1.749 62.896 61.300 -0.254 0.000 1.327 244 I CB -1.525 36.437 38.000 -0.064 0.000 1.034 244 I HN 0.020 nan 8.210 nan 0.000 0.405 245 Q N -0.078 119.628 119.800 -0.155 0.000 2.170 245 Q HA -0.155 4.482 4.340 0.495 0.000 0.203 245 Q C 2.323 178.266 176.000 -0.096 0.000 0.976 245 Q CA 1.516 57.263 55.803 -0.094 0.000 0.858 245 Q CB -0.309 28.384 28.738 -0.074 0.000 0.907 245 Q HN 0.530 nan 8.270 nan 0.000 0.433 246 I N -0.531 119.934 120.570 -0.176 0.000 2.202 246 I HA -0.260 4.207 4.170 0.495 0.000 0.242 246 I C 1.722 177.826 176.117 -0.022 0.000 1.091 246 I CA 0.936 62.176 61.300 -0.101 0.000 1.368 246 I CB -0.375 37.546 38.000 -0.132 0.000 1.058 246 I HN 0.142 nan 8.210 nan 0.000 0.410 247 Y N 1.744 122.012 120.300 -0.054 0.000 2.114 247 Y HA -0.278 4.568 4.550 0.494 0.000 0.282 247 Y C 2.590 178.419 175.900 -0.118 0.000 1.165 247 Y CA 1.073 59.114 58.100 -0.099 0.000 1.148 247 Y CB -1.238 37.176 38.460 -0.077 0.000 0.972 247 Y HN 0.314 nan 8.280 nan 0.000 0.504 248 E N 0.241 120.493 120.200 0.087 0.000 2.118 248 E HA -0.204 4.443 4.350 0.495 0.000 0.195 248 E C 1.986 178.576 176.600 -0.017 0.000 0.992 248 E CA 1.385 57.797 56.400 0.020 0.000 0.804 248 E CB -0.223 29.481 29.700 0.008 0.000 0.741 248 E HN 0.571 nan 8.360 nan 0.000 0.458 249 K N 0.723 121.113 120.400 -0.018 0.000 2.031 249 K HA -0.078 4.539 4.320 0.495 0.000 0.205 249 K C 2.306 178.794 176.600 -0.187 0.000 1.049 249 K CA 0.947 57.236 56.287 0.002 0.000 0.939 249 K CB -0.258 32.331 32.500 0.148 0.000 0.717 249 K HN 0.101 nan 8.250 nan 0.000 0.438 250 I N 2.006 122.313 120.570 -0.439 0.000 2.091 250 I HA -0.294 4.173 4.170 0.495 0.000 0.239 250 I C 2.507 178.430 176.117 -0.323 0.000 1.061 250 I CA 1.565 62.453 61.300 -0.686 0.000 1.317 250 I CB -0.684 37.048 38.000 -0.445 0.000 1.031 250 I HN 0.020 nan 8.210 nan 0.000 0.401 251 V N -2.353 117.435 119.914 -0.211 0.000 3.026 251 V HA -0.149 4.268 4.120 0.495 0.000 0.265 251 V C 2.142 178.191 176.094 -0.076 0.000 1.121 251 V CA 1.906 64.116 62.300 -0.149 0.000 1.142 251 V CB -0.603 31.143 31.823 -0.128 0.000 0.730 251 V HN 0.330 nan 8.190 nan 0.000 0.503 252 S N 0.882 116.550 115.700 -0.053 0.000 2.428 252 S HA 0.191 4.958 4.470 0.495 0.000 0.230 252 S C 1.608 176.233 174.600 0.042 0.000 1.014 252 S CA 0.797 58.998 58.200 0.001 0.000 0.957 252 S CB -0.659 62.556 63.200 0.024 0.000 0.784 252 S HN 1.514 nan 8.310 nan 0.000 0.499 253 G N 1.989 110.834 108.800 0.075 0.000 2.372 253 G HA2 -0.284 3.973 3.960 0.495 0.000 0.290 253 G HA3 -0.284 3.973 3.960 0.495 0.000 0.290 253 G C -0.255 174.730 174.900 0.141 0.000 0.965 253 G CA 0.366 45.564 45.100 0.164 0.000 1.263 253 G HN 0.439 nan 8.290 nan 0.000 0.498 254 K N -0.261 120.238 120.400 0.165 0.000 2.640 254 K HA 0.556 5.173 4.320 0.495 0.000 0.245 254 K C -0.851 175.776 176.600 0.044 0.000 0.962 254 K CA -0.703 55.631 56.287 0.080 0.000 0.896 254 K CB 2.268 34.796 32.500 0.046 0.000 1.147 254 K HN 0.280 nan 8.250 nan 0.000 0.445 255 V N 4.113 123.971 119.914 -0.092 0.000 2.604 255 V HA 0.570 4.987 4.120 0.495 0.000 0.305 255 V C -1.166 174.642 176.094 -0.477 0.000 1.043 255 V CA -0.736 61.361 62.300 -0.340 0.000 0.888 255 V CB 1.729 33.279 31.823 -0.456 0.000 0.995 255 V HN 0.669 nan 8.190 nan 0.000 0.429 256 R N 5.414 125.646 120.500 -0.445 0.000 2.338 256 R HA 0.489 5.126 4.340 0.495 0.000 0.317 256 R C -1.560 174.519 176.300 -0.369 0.000 0.968 256 R CA -0.298 55.601 56.100 -0.336 0.000 0.849 256 R CB 1.652 31.854 30.300 -0.163 0.000 1.128 256 R HN 0.577 nan 8.270 nan 0.000 0.448 257 F N 3.046 122.954 119.950 -0.070 0.000 2.397 257 F HA 0.396 5.219 4.527 0.493 0.000 0.331 257 F C -1.473 174.044 175.800 -0.472 0.000 1.090 257 F CA -2.692 55.128 58.000 -0.300 0.000 1.065 257 F CB 0.463 39.354 39.000 -0.183 0.000 1.184 257 F HN 0.272 nan 8.300 nan 0.000 0.499 258 P HA 0.106 nan 4.420 nan 0.000 0.271 258 P C 0.499 177.502 177.300 -0.495 0.000 1.216 258 P CA -0.189 62.508 63.100 -0.671 0.000 0.776 258 P CB 0.827 31.886 31.700 -1.069 0.000 0.881 259 S N 1.216 116.788 115.700 -0.213 0.000 2.465 259 S HA -0.247 4.520 4.470 0.495 0.000 0.241 259 S C 1.439 176.031 174.600 -0.013 0.000 1.000 259 S CA 1.492 59.648 58.200 -0.072 0.000 0.964 259 S CB -1.253 61.943 63.200 -0.007 0.000 0.763 259 S HN 0.735 nan 8.310 nan 0.000 0.512 260 H N -0.453 118.599 119.070 -0.031 0.000 2.539 260 H HA 0.412 5.265 4.556 0.494 0.000 0.267 260 H C -0.060 175.394 175.328 0.209 0.000 0.982 260 H CA -0.798 55.285 56.048 0.058 0.000 1.146 260 H CB -0.499 29.292 29.762 0.048 0.000 1.382 260 H HN 0.258 nan 8.280 nan 0.000 0.577 261 F N 2.113 121.910 119.950 -0.256 0.000 2.389 261 F HA 0.300 5.126 4.527 0.498 0.000 0.337 261 F C 0.948 176.684 175.800 -0.106 0.000 1.112 261 F CA -1.363 56.513 58.000 -0.206 0.000 1.192 261 F CB 0.975 39.755 39.000 -0.367 0.000 1.185 261 F HN 0.242 nan 8.300 nan 0.000 0.552 262 S N 0.201 115.947 115.700 0.076 0.000 2.603 262 S HA 0.174 4.941 4.470 0.495 0.000 0.268 262 S C 1.000 175.579 174.600 -0.034 0.000 1.317 262 S CA -0.210 58.018 58.200 0.047 0.000 1.012 262 S CB 0.980 64.239 63.200 0.098 0.000 0.926 262 S HN 0.564 nan 8.310 nan 0.000 0.539 263 S N 0.757 116.450 115.700 -0.011 0.000 2.419 263 S HA -0.162 4.605 4.470 0.495 0.000 0.235 263 S C 0.985 175.551 174.600 -0.058 0.000 1.019 263 S CA 1.261 59.435 58.200 -0.042 0.000 0.982 263 S CB -0.617 62.579 63.200 -0.007 0.000 0.789 263 S HN 0.765 nan 8.310 nan 0.000 0.490 264 D N 1.444 121.846 120.400 0.003 0.000 2.084 264 D HA -0.006 4.931 4.640 0.495 0.000 0.196 264 D C 1.906 178.135 176.300 -0.118 0.000 0.985 264 D CA 0.599 54.652 54.000 0.089 0.000 0.826 264 D CB -0.504 40.474 40.800 0.298 0.000 0.978 264 D HN 0.246 nan 8.370 nan 0.000 0.456 265 L N 1.565 122.525 121.223 -0.438 0.000 2.042 265 L HA -0.153 4.484 4.340 0.495 0.000 0.210 265 L C 1.856 178.275 176.870 -0.750 0.000 1.076 265 L CA 1.762 56.017 54.840 -0.975 0.000 0.749 265 L CB -0.615 40.768 42.059 -1.127 0.000 0.893 265 L HN -0.066 nan 8.230 nan 0.000 0.432 266 K N -0.569 119.460 120.400 -0.618 0.000 2.044 266 K HA -0.237 4.380 4.320 0.495 0.000 0.210 266 K C 1.957 178.229 176.600 -0.545 0.000 1.049 266 K CA 1.725 57.511 56.287 -0.835 0.000 0.927 266 K CB -0.573 31.540 32.500 -0.645 0.000 0.713 266 K HN 0.511 nan 8.250 nan 0.000 0.443 267 D N 1.265 121.487 120.400 -0.296 0.000 2.103 267 D HA -0.184 4.753 4.640 0.495 0.000 0.190 267 D C 2.114 178.256 176.300 -0.264 0.000 0.997 267 D CA 1.073 54.993 54.000 -0.132 0.000 0.833 267 D CB -0.018 40.841 40.800 0.098 0.000 0.961 267 D HN 0.085 nan 8.370 nan 0.000 0.447 268 L N 0.579 121.528 121.223 -0.457 0.000 1.963 268 L HA -0.259 4.378 4.340 0.495 0.000 0.220 268 L C 2.833 179.454 176.870 -0.414 0.000 1.076 268 L CA 1.208 55.647 54.840 -0.668 0.000 0.772 268 L CB -0.508 41.151 42.059 -0.668 0.000 0.892 268 L HN 0.168 nan 8.230 nan 0.000 0.435 269 L N -0.925 120.087 121.223 -0.351 0.000 2.021 269 L HA -0.296 4.341 4.340 0.495 0.000 0.215 269 L C 2.728 179.586 176.870 -0.021 0.000 1.074 269 L CA 1.504 56.267 54.840 -0.129 0.000 0.760 269 L CB -0.830 41.252 42.059 0.040 0.000 0.889 269 L HN 0.267 nan 8.230 nan 0.000 0.433 270 R N 0.409 120.895 120.500 -0.023 0.000 2.117 270 R HA -0.189 4.448 4.340 0.495 0.000 0.243 270 R C 1.965 178.239 176.300 -0.045 0.000 1.143 270 R CA 2.067 58.200 56.100 0.054 0.000 0.968 270 R CB -0.638 29.669 30.300 0.012 0.000 0.863 270 R HN 0.527 nan 8.270 nan 0.000 0.444 271 N N -0.253 118.310 118.700 -0.228 0.000 2.376 271 N HA -0.059 4.978 4.740 0.495 0.000 0.177 271 N C 1.153 176.593 175.510 -0.116 0.000 1.024 271 N CA 0.550 53.389 53.050 -0.353 0.000 0.893 271 N CB 0.104 37.872 38.487 -1.198 0.000 0.980 271 N HN 0.010 nan 8.380 nan 0.000 0.439 272 L N -0.270 120.917 121.223 -0.060 0.000 2.249 272 L HA 0.156 4.793 4.340 0.495 0.000 0.207 272 L C 0.739 177.675 176.870 0.109 0.000 1.090 272 L CA 0.855 55.766 54.840 0.117 0.000 0.802 272 L CB -0.271 41.861 42.059 0.121 0.000 0.947 272 L HN 0.163 nan 8.230 nan 0.000 0.453 273 L N 0.086 121.288 121.223 -0.036 0.000 2.851 273 L HA 0.230 4.867 4.340 0.495 0.000 0.237 273 L C 0.517 177.486 176.870 0.165 0.000 1.257 273 L CA 0.201 54.884 54.840 -0.262 0.000 1.061 273 L CB -0.940 40.921 42.059 -0.330 0.000 1.372 273 L HN 0.156 nan 8.230 nan 0.000 0.493 274 Q N -0.129 119.864 119.800 0.322 0.000 2.296 274 Q HA 0.079 4.716 4.340 0.495 0.000 0.263 274 Q C 1.243 177.496 176.000 0.422 0.000 1.026 274 Q CA 0.149 56.149 55.803 0.327 0.000 0.912 274 Q CB 1.829 30.702 28.738 0.224 0.000 1.198 274 Q HN 0.098 nan 8.270 nan 0.000 0.407 275 V N 2.851 122.957 119.914 0.320 0.000 2.594 275 V HA -0.144 4.273 4.120 0.495 0.000 0.253 275 V C 0.906 177.043 176.094 0.071 0.000 1.069 275 V CA 1.433 63.821 62.300 0.147 0.000 1.082 275 V CB -0.076 31.795 31.823 0.080 0.000 0.680 275 V HN 0.678 nan 8.190 nan 0.000 0.469 276 D N -0.230 120.233 120.400 0.104 0.000 2.295 276 D HA 0.118 5.055 4.640 0.495 0.000 0.248 276 D C 0.673 177.031 176.300 0.097 0.000 1.154 276 D CA -0.337 53.710 54.000 0.079 0.000 0.857 276 D CB 1.843 42.688 40.800 0.076 0.000 1.117 276 D HN 0.015 nan 8.370 nan 0.000 0.468 277 L N 3.100 124.365 121.223 0.070 0.000 2.083 277 L HA -0.133 4.504 4.340 0.495 0.000 0.209 277 L C 2.563 179.483 176.870 0.084 0.000 1.083 277 L CA 1.440 56.328 54.840 0.081 0.000 0.752 277 L CB -0.999 41.089 42.059 0.049 0.000 0.899 277 L HN 0.569 nan 8.230 nan 0.000 0.433 278 T N -4.119 110.475 114.554 0.067 0.000 3.361 278 T HA 0.012 4.659 4.350 0.495 0.000 0.251 278 T C 1.327 176.076 174.700 0.081 0.000 1.131 278 T CA 0.524 62.661 62.100 0.062 0.000 1.001 278 T CB -0.151 68.745 68.868 0.046 0.000 1.003 278 T HN 0.290 nan 8.240 nan 0.000 0.558 279 K N -0.308 120.157 120.400 0.109 0.000 2.589 279 K HA 0.206 4.823 4.320 0.495 0.000 0.218 279 K C 0.593 177.309 176.600 0.192 0.000 1.468 279 K CA -0.415 55.953 56.287 0.136 0.000 1.002 279 K CB 0.919 33.488 32.500 0.115 0.000 1.200 279 K HN 0.151 nan 8.250 nan 0.000 0.614 280 R N 1.634 122.252 120.500 0.198 0.000 2.296 280 R HA 0.100 4.737 4.340 0.495 0.000 0.323 280 R C -0.606 175.883 176.300 0.314 0.000 1.067 280 R CA -0.352 55.902 56.100 0.256 0.000 0.946 280 R CB 0.126 30.587 30.300 0.269 0.000 0.991 280 R HN -0.246 nan 8.270 nan 0.000 0.448 281 F N 2.941 122.929 119.950 0.063 0.000 2.647 281 F HA -0.053 4.769 4.527 0.492 0.000 0.363 281 F C 1.808 177.531 175.800 -0.129 0.000 1.130 281 F CA 2.128 60.114 58.000 -0.024 0.000 1.351 281 F CB 0.387 39.377 39.000 -0.017 0.000 1.026 281 F HN 0.907 nan 8.300 nan 0.000 0.607 282 G N 2.416 111.061 108.800 -0.259 0.000 2.383 282 G HA2 -0.368 3.889 3.960 0.495 0.000 0.229 282 G HA3 -0.368 3.889 3.960 0.495 0.000 0.229 282 G C 1.086 175.856 174.900 -0.217 0.000 1.089 282 G CA 0.353 45.058 45.100 -0.658 0.000 0.640 282 G HN 0.704 nan 8.290 nan 0.000 0.510 283 N N 0.440 119.142 118.700 0.003 0.000 2.230 283 N HA 0.315 5.352 4.740 0.495 0.000 0.202 283 N C 1.042 176.562 175.510 0.016 0.000 1.119 283 N CA -0.128 52.959 53.050 0.062 0.000 0.851 283 N CB 0.133 38.691 38.487 0.119 0.000 0.990 283 N HN 0.524 nan 8.380 nan 0.000 0.497 284 L N 0.283 121.486 121.223 -0.032 0.000 2.770 284 L HA 0.295 4.932 4.340 0.495 0.000 0.229 284 L C 1.658 178.491 176.870 -0.062 0.000 1.173 284 L CA -0.719 54.099 54.840 -0.038 0.000 0.871 284 L CB 0.212 42.244 42.059 -0.045 0.000 1.682 284 L HN -0.193 nan 8.230 nan 0.000 0.523 285 K N 0.393 120.758 120.400 -0.059 0.000 1.978 285 K HA -0.143 4.474 4.320 0.495 0.000 0.214 285 K C 1.620 178.170 176.600 -0.083 0.000 1.049 285 K CA 1.862 58.114 56.287 -0.058 0.000 0.939 285 K CB -0.320 32.154 32.500 -0.045 0.000 0.721 285 K HN 0.369 nan 8.250 nan 0.000 0.441 286 N N -0.004 118.627 118.700 -0.115 0.000 2.585 286 N HA -0.013 5.024 4.740 0.495 0.000 0.188 286 N C 0.677 176.080 175.510 -0.179 0.000 1.102 286 N CA 0.897 53.861 53.050 -0.144 0.000 0.920 286 N CB -0.052 38.332 38.487 -0.172 0.000 0.963 286 N HN 0.395 nan 8.380 nan 0.000 0.447 287 G N -0.016 108.679 108.800 -0.175 0.000 2.614 287 G HA2 -0.409 3.848 3.960 0.495 0.000 0.303 287 G HA3 -0.409 3.848 3.960 0.495 0.000 0.303 287 G C 1.157 175.865 174.900 -0.320 0.000 1.270 287 G CA 0.461 45.447 45.100 -0.192 0.000 0.988 287 G HN 0.085 nan 8.290 nan 0.000 0.551 288 V N 1.864 121.591 119.914 -0.312 0.000 2.277 288 V HA -0.312 4.105 4.120 0.495 0.000 0.253 288 V C 2.685 178.527 176.094 -0.421 0.000 1.067 288 V CA 2.914 64.953 62.300 -0.436 0.000 1.047 288 V CB -0.712 30.953 31.823 -0.265 0.000 0.649 288 V HN 0.720 nan 8.190 nan 0.000 0.447 289 N N 0.195 118.700 118.700 -0.326 0.000 2.580 289 N HA -0.204 4.833 4.740 0.495 0.000 0.193 289 N C 1.261 176.592 175.510 -0.298 0.000 1.075 289 N CA 1.466 54.340 53.050 -0.293 0.000 0.921 289 N CB -0.373 37.987 38.487 -0.212 0.000 0.950 289 N HN 0.584 nan 8.380 nan 0.000 0.449 290 D N 0.804 120.947 120.400 -0.428 0.000 2.162 290 D HA 0.069 5.006 4.640 0.495 0.000 0.203 290 D C 2.124 178.176 176.300 -0.414 0.000 0.967 290 D CA 0.241 53.870 54.000 -0.618 0.000 0.840 290 D CB 0.123 40.189 40.800 -1.223 0.000 0.972 290 D HN 0.283 nan 8.370 nan 0.000 0.482 291 I N 0.949 121.334 120.570 -0.308 0.000 2.141 291 I HA -0.212 4.255 4.170 0.495 0.000 0.236 291 I C 2.354 178.482 176.117 0.018 0.000 1.071 291 I CA 0.967 62.269 61.300 0.003 0.000 1.345 291 I CB -0.059 37.836 38.000 -0.175 0.000 1.066 291 I HN -0.148 nan 8.210 nan 0.000 0.406 292 K N 0.490 120.711 120.400 -0.299 0.000 2.160 292 K HA -0.203 4.414 4.320 0.495 0.000 0.206 292 K C 1.490 178.166 176.600 0.127 0.000 1.047 292 K CA 1.434 57.463 56.287 -0.429 0.000 0.930 292 K CB -0.225 31.718 32.500 -0.927 0.000 0.720 292 K HN 0.230 nan 8.250 nan 0.000 0.450 293 N N -0.004 118.748 118.700 0.086 0.000 2.398 293 N HA -0.072 4.965 4.740 0.495 0.000 0.188 293 N C 0.043 175.727 175.510 0.291 0.000 1.122 293 N CA 0.273 53.424 53.050 0.168 0.000 0.866 293 N CB -0.059 38.453 38.487 0.042 0.000 0.970 293 N HN 0.219 nan 8.380 nan 0.000 0.462 294 H N 1.089 120.369 119.070 0.350 0.000 2.871 294 H HA -0.009 4.844 4.556 0.495 0.000 0.355 294 H C 1.065 176.634 175.328 0.402 0.000 1.092 294 H CA 0.778 57.081 56.048 0.426 0.000 1.420 294 H CB 1.036 31.148 29.762 0.584 0.000 1.400 294 H HN -0.022 nan 8.280 nan 0.000 0.604 295 K N 3.153 123.533 120.400 -0.034 0.000 2.160 295 K HA -0.211 4.406 4.320 0.495 0.000 0.206 295 K C 1.868 178.620 176.600 0.254 0.000 1.047 295 K CA 1.511 57.838 56.287 0.067 0.000 0.930 295 K CB -0.119 32.342 32.500 -0.064 0.000 0.720 295 K HN 0.602 nan 8.250 nan 0.000 0.450 296 W N 0.137 121.621 121.300 0.308 0.000 2.342 296 W HA -0.156 4.797 4.660 0.489 0.000 0.297 296 W C 0.779 177.275 176.519 -0.040 0.000 1.213 296 W CA 1.301 58.725 57.345 0.132 0.000 1.251 296 W CB -0.166 29.345 29.460 0.085 0.000 1.136 296 W HN -0.026 nan 8.180 nan 0.000 0.526 297 F N -0.099 120.009 119.950 0.264 0.000 2.660 297 F HA 0.292 5.112 4.527 0.487 0.000 0.297 297 F C 1.917 177.737 175.800 0.033 0.000 1.132 297 F CA 0.344 58.390 58.000 0.077 0.000 1.372 297 F CB -0.824 38.409 39.000 0.389 0.000 1.003 297 F HN -0.092 nan 8.300 nan 0.000 0.524 298 A N -0.149 122.755 122.820 0.140 0.000 1.940 298 A HA -0.207 4.410 4.320 0.495 0.000 0.219 298 A C 2.188 179.780 177.584 0.013 0.000 1.176 298 A CA 2.216 54.306 52.037 0.089 0.000 0.631 298 A CB -1.035 17.994 19.000 0.049 0.000 0.814 298 A HN 0.352 nan 8.150 nan 0.000 0.446 299 T N -2.351 112.155 114.554 -0.080 0.000 3.206 299 T HA 0.227 4.874 4.350 0.495 0.000 0.253 299 T C 0.170 174.777 174.700 -0.154 0.000 1.042 299 T CA 0.365 62.399 62.100 -0.110 0.000 0.931 299 T CB -0.676 68.109 68.868 -0.140 0.000 1.029 299 T HN 0.216 nan 8.240 nan 0.000 0.564 300 T N 2.387 116.827 114.554 -0.189 0.000 2.743 300 T HA 0.343 4.990 4.350 0.495 0.000 0.293 300 T C -0.629 173.831 174.700 -0.399 0.000 0.945 300 T CA -0.620 61.236 62.100 -0.407 0.000 1.030 300 T CB 1.245 69.639 68.868 -0.791 0.000 0.912 300 T HN 0.185 nan 8.240 nan 0.000 0.483 301 D N 2.016 122.259 120.400 -0.263 0.000 2.479 301 D HA 0.275 5.212 4.640 0.495 0.000 0.218 301 D C 0.268 176.548 176.300 -0.032 0.000 1.131 301 D CA -0.796 53.156 54.000 -0.080 0.000 0.916 301 D CB 0.197 40.995 40.800 -0.003 0.000 1.022 301 D HN 0.598 nan 8.370 nan 0.000 0.515 302 W N 3.514 124.875 121.300 0.102 0.000 2.331 302 W HA -0.179 4.768 4.660 0.478 0.000 0.291 302 W C 1.743 178.353 176.519 0.152 0.000 1.214 302 W CA 0.056 57.475 57.345 0.124 0.000 1.228 302 W CB -0.286 29.227 29.460 0.087 0.000 1.135 302 W HN 0.455 nan 8.180 nan 0.000 0.537 303 I N 0.290 121.034 120.570 0.289 0.000 2.163 303 I HA -0.195 4.272 4.170 0.495 0.000 0.240 303 I C 2.516 178.754 176.117 0.202 0.000 1.081 303 I CA 1.648 63.077 61.300 0.215 0.000 1.353 303 I CB -2.133 35.944 38.000 0.129 0.000 1.054 303 I HN 0.000 nan 8.210 nan 0.000 0.407 304 A N 1.310 124.217 122.820 0.145 0.000 1.908 304 A HA -0.201 4.416 4.320 0.495 0.000 0.218 304 A C 2.316 180.002 177.584 0.169 0.000 1.181 304 A CA 1.660 53.770 52.037 0.122 0.000 0.627 304 A CB -0.864 18.191 19.000 0.092 0.000 0.818 304 A HN 0.307 nan 8.150 nan 0.000 0.445 305 I N -1.846 118.851 120.570 0.211 0.000 2.127 305 I HA -0.276 4.191 4.170 0.495 0.000 0.241 305 I C 2.353 178.690 176.117 0.367 0.000 1.075 305 I CA 1.863 63.335 61.300 0.287 0.000 1.334 305 I CB -0.642 37.480 38.000 0.203 0.000 1.040 305 I HN 0.549 nan 8.210 nan 0.000 0.405 306 Y N 1.366 121.806 120.300 0.232 0.000 2.165 306 Y HA -0.303 4.552 4.550 0.508 0.000 0.286 306 Y C 2.401 178.210 175.900 -0.152 0.000 1.155 306 Y CA 1.808 59.944 58.100 0.060 0.000 1.164 306 Y CB -0.421 38.037 38.460 -0.004 0.000 0.978 306 Y HN 0.295 nan 8.280 nan 0.000 0.513 307 Q N 0.165 119.911 119.800 -0.091 0.000 2.488 307 Q HA -0.030 4.607 4.340 0.495 0.000 0.211 307 Q C 0.232 176.074 176.000 -0.264 0.000 0.967 307 Q CA 0.716 56.395 55.803 -0.206 0.000 0.926 307 Q CB 0.014 28.730 28.738 -0.036 0.000 0.992 307 Q HN 0.374 nan 8.270 nan 0.000 0.506 308 R N -0.118 120.223 120.500 -0.267 0.000 3.423 308 R HA -0.188 4.449 4.340 0.495 0.000 0.271 308 R C -0.155 176.083 176.300 -0.104 0.000 1.093 308 R CA 0.571 56.361 56.100 -0.517 0.000 0.730 308 R CB -1.190 28.694 30.300 -0.693 0.000 1.190 308 R HN 0.181 nan 8.270 nan 0.000 0.437 309 K N -0.104 120.340 120.400 0.074 0.000 2.438 309 K HA 0.201 4.818 4.320 0.495 0.000 0.205 309 K C 0.327 177.032 176.600 0.175 0.000 1.033 309 K CA -0.086 56.262 56.287 0.102 0.000 1.089 309 K CB 1.239 33.769 32.500 0.050 0.000 0.857 309 K HN 0.002 nan 8.250 nan 0.000 0.522 310 V N 1.569 121.689 119.914 0.344 0.000 3.109 310 V HA 0.107 4.524 4.120 0.495 0.000 0.317 310 V C -0.293 175.901 176.094 0.167 0.000 1.074 310 V CA -0.747 61.720 62.300 0.278 0.000 1.033 310 V CB 1.672 33.680 31.823 0.308 0.000 1.111 310 V HN 0.266 nan 8.190 nan 0.000 0.458 311 E N 3.596 123.775 120.200 -0.036 0.000 2.059 311 E HA 0.229 4.876 4.350 0.495 0.000 0.262 311 E C -0.085 176.155 176.600 -0.600 0.000 1.230 311 E CA -0.297 55.962 56.400 -0.234 0.000 0.951 311 E CB 0.357 29.924 29.700 -0.221 0.000 1.038 311 E HN 0.774 nan 8.360 nan 0.000 0.425 312 A N 6.350 128.850 122.820 -0.534 0.000 2.489 312 A HA 0.168 4.785 4.320 0.495 0.000 0.289 312 A C -1.509 175.676 177.584 -0.666 0.000 1.216 312 A CA -1.202 50.355 52.037 -0.799 0.000 0.883 312 A CB 0.113 18.900 19.000 -0.355 0.000 1.110 312 A HN 0.635 nan 8.150 nan 0.000 0.523 313 P HA 0.032 nan 4.420 nan 0.000 0.234 313 P C -0.270 176.740 177.300 -0.484 0.000 1.167 313 P CA 0.867 63.532 63.100 -0.726 0.000 0.763 313 P CB -0.034 31.069 31.700 -0.994 0.000 0.835 314 F N 0.311 119.920 119.950 -0.569 0.000 2.639 314 F HA 0.421 5.249 4.527 0.502 0.000 0.320 314 F C -2.152 173.555 175.800 -0.156 0.000 1.128 314 F CA -2.053 55.756 58.000 -0.317 0.000 1.037 314 F CB 1.110 39.949 39.000 -0.269 0.000 1.288 314 F HN -0.427 nan 8.300 nan 0.000 0.463 315 I N 7.428 128.066 120.570 0.114 0.000 2.466 315 I HA 0.338 4.805 4.170 0.495 0.000 0.279 315 I C -2.250 173.862 176.117 -0.009 0.000 1.033 315 I CA -2.919 58.470 61.300 0.149 0.000 1.123 315 I CB 0.737 38.755 38.000 0.030 0.000 1.237 315 I HN 0.318 nan 8.210 nan 0.000 0.460 316 P HA 0.086 nan 4.420 nan 0.000 0.267 316 P C -0.361 176.459 177.300 -0.800 0.000 1.201 316 P CA 0.012 63.112 63.100 0.001 0.000 0.775 316 P CB 0.857 32.774 31.700 0.362 0.000 0.854 317 K N 1.932 121.881 120.400 -0.750 0.000 2.358 317 K HA 0.381 4.998 4.320 0.495 0.000 0.260 317 K C -0.814 175.349 176.600 -0.728 0.000 0.956 317 K CA -0.477 55.215 56.287 -0.992 0.000 0.834 317 K CB 0.898 33.065 32.500 -0.556 0.000 1.102 317 K HN 0.323 nan 8.250 nan 0.000 0.431 318 F N 2.346 122.336 119.950 0.066 0.000 2.385 318 F HA 0.372 5.195 4.527 0.494 0.000 0.360 318 F C 1.456 177.295 175.800 0.065 0.000 1.122 318 F CA -1.064 56.987 58.000 0.084 0.000 1.090 318 F CB 0.940 39.995 39.000 0.092 0.000 1.150 318 F HN 0.423 nan 8.300 nan 0.000 0.472 319 K N 2.170 122.681 120.400 0.185 0.000 1.978 319 K HA 0.130 4.747 4.320 0.495 0.000 0.214 319 K C 0.940 177.621 176.600 0.135 0.000 1.049 319 K CA 1.461 57.822 56.287 0.124 0.000 0.939 319 K CB -0.231 32.324 32.500 0.091 0.000 0.721 319 K HN 0.976 nan 8.250 nan 0.000 0.441 320 G N -0.621 108.263 108.800 0.140 0.000 2.870 320 G HA2 0.389 4.646 3.960 0.495 0.000 0.299 320 G HA3 0.389 4.646 3.960 0.495 0.000 0.299 320 G C -2.884 172.068 174.900 0.086 0.000 1.324 320 G CA -0.994 44.168 45.100 0.104 0.000 0.808 320 G HN -0.009 nan 8.290 nan 0.000 0.535 321 P HA 0.352 nan 4.420 nan 0.000 0.276 321 P C 0.540 177.693 177.300 -0.244 0.000 1.264 321 P CA 1.136 64.220 63.100 -0.027 0.000 0.769 321 P CB 0.854 32.581 31.700 0.046 0.000 0.840 322 G N 2.170 110.778 108.800 -0.320 0.000 2.165 322 G HA2 -0.197 4.060 3.960 0.495 0.000 0.226 322 G HA3 -0.197 4.060 3.960 0.495 0.000 0.226 322 G C -0.322 174.506 174.900 -0.121 0.000 1.035 322 G CA -0.361 44.424 45.100 -0.524 0.000 0.744 322 G HN 0.629 nan 8.290 nan 0.000 0.501 323 D N 0.858 121.329 120.400 0.119 0.000 2.347 323 D HA 0.503 5.440 4.640 0.495 0.000 0.235 323 D C 1.450 177.959 176.300 0.347 0.000 1.149 323 D CA 0.479 54.599 54.000 0.201 0.000 0.850 323 D CB 0.711 41.649 40.800 0.231 0.000 1.061 323 D HN 0.285 nan 8.370 nan 0.000 0.487 324 T N 0.122 114.834 114.554 0.263 0.000 3.260 324 T HA 0.096 4.743 4.350 0.495 0.000 0.254 324 T C 1.181 176.109 174.700 0.381 0.000 0.951 324 T CA 0.015 62.331 62.100 0.360 0.000 0.918 324 T CB -0.435 68.533 68.868 0.167 0.000 1.098 324 T HN 0.183 nan 8.240 nan 0.000 0.563 325 S N 0.565 116.468 115.700 0.339 0.000 2.548 325 S HA 0.117 4.884 4.470 0.495 0.000 0.215 325 S C 1.252 175.992 174.600 0.234 0.000 0.976 325 S CA -0.385 57.960 58.200 0.241 0.000 0.908 325 S CB -0.317 62.977 63.200 0.156 0.000 0.781 325 S HN 0.564 nan 8.310 nan 0.000 0.519 326 N N 0.430 119.306 118.700 0.295 0.000 2.235 326 N HA 0.304 5.341 4.740 0.495 0.000 0.209 326 N C -1.337 174.119 175.510 -0.090 0.000 1.122 326 N CA 0.141 53.274 53.050 0.138 0.000 0.845 326 N CB 0.305 38.868 38.487 0.127 0.000 1.004 326 N HN 0.383 nan 8.380 nan 0.000 0.499 327 F N 0.548 120.642 119.950 0.241 0.000 2.551 327 F HA 0.298 5.116 4.527 0.485 0.000 0.316 327 F C 0.599 176.515 175.800 0.192 0.000 1.089 327 F CA -1.157 56.988 58.000 0.242 0.000 0.915 327 F CB 1.335 40.502 39.000 0.278 0.000 1.186 327 F HN -0.219 nan 8.300 nan 0.000 0.456 328 D N 0.911 121.518 120.400 0.345 0.000 2.372 328 D HA 0.064 5.001 4.640 0.495 0.000 0.243 328 D C -0.652 175.674 176.300 0.043 0.000 1.297 328 D CA 0.165 54.219 54.000 0.090 0.000 0.958 328 D CB 0.587 41.308 40.800 -0.131 0.000 1.114 328 D HN 0.407 nan 8.370 nan 0.000 0.496 329 D N -0.006 120.308 120.400 -0.144 0.000 2.233 329 D HA 0.257 5.194 4.640 0.495 0.000 0.240 329 D C -0.438 175.699 176.300 -0.271 0.000 1.074 329 D CA -0.138 53.816 54.000 -0.076 0.000 0.838 329 D CB 0.900 41.700 40.800 0.001 0.000 1.124 329 D HN 0.243 nan 8.370 nan 0.000 0.475 330 Y N 0.512 120.854 120.300 0.069 0.000 2.549 330 Y HA 0.226 5.073 4.550 0.494 0.000 0.339 330 Y C 0.463 176.389 175.900 0.043 0.000 1.053 330 Y CA -1.143 56.989 58.100 0.054 0.000 1.105 330 Y CB 1.165 39.654 38.460 0.048 0.000 1.258 330 Y HN 0.145 nan 8.280 nan 0.000 0.478 331 E N 1.098 121.423 120.200 0.209 0.000 2.331 331 E HA 0.203 4.850 4.350 0.495 0.000 0.272 331 E C -1.019 175.654 176.600 0.122 0.000 1.036 331 E CA -0.527 55.950 56.400 0.127 0.000 0.864 331 E CB 0.382 30.143 29.700 0.101 0.000 1.035 331 E HN 0.282 nan 8.360 nan 0.000 0.408 332 E N 2.269 122.520 120.200 0.085 0.000 2.134 332 E HA 0.262 4.909 4.350 0.495 0.000 0.278 332 E C -0.676 175.954 176.600 0.049 0.000 0.959 332 E CA -0.514 55.925 56.400 0.066 0.000 0.783 332 E CB 1.236 30.973 29.700 0.061 0.000 1.095 332 E HN 0.401 nan 8.360 nan 0.000 0.399 333 E N 1.883 122.106 120.200 0.039 0.000 2.155 333 E HA 0.114 4.761 4.350 0.495 0.000 0.264 333 E C -0.975 175.639 176.600 0.024 0.000 0.886 333 E CA -0.635 55.782 56.400 0.029 0.000 0.752 333 E CB 1.000 30.713 29.700 0.022 0.000 1.133 333 E HN 0.323 nan 8.360 nan 0.000 0.414 334 E N 3.415 123.631 120.200 0.028 0.000 2.652 334 E HA -0.059 4.588 4.350 0.495 0.000 0.255 334 E C 0.010 176.626 176.600 0.026 0.000 0.952 334 E CA 0.263 56.681 56.400 0.030 0.000 0.947 334 E CB -0.028 29.689 29.700 0.029 0.000 0.912 334 E HN 0.449 nan 8.360 nan 0.000 0.489 335 I N 0.281 120.872 120.570 0.035 0.000 2.315 335 I HA 0.473 4.940 4.170 0.495 0.000 0.291 335 I C 0.126 176.271 176.117 0.047 0.000 1.006 335 I CA -0.960 60.360 61.300 0.033 0.000 1.265 335 I CB 1.083 39.111 38.000 0.046 0.000 1.387 335 I HN 0.360 nan 8.210 nan 0.000 0.475 336 R N 4.438 124.958 120.500 0.033 0.000 2.828 336 R HA 0.849 5.486 4.340 0.495 0.000 0.264 336 R C -0.970 175.355 176.300 0.043 0.000 1.022 336 R CA -0.612 55.511 56.100 0.038 0.000 1.021 336 R CB 2.558 32.874 30.300 0.026 0.000 1.163 336 R HN 0.666 nan 8.270 nan 0.000 0.494 340 N N 2.829 121.543 118.700 0.023 0.000 2.448 340 N HA 0.266 5.303 4.740 0.495 0.000 0.279 340 N C -0.957 174.568 175.510 0.026 0.000 1.025 340 N CA -0.369 52.695 53.050 0.022 0.000 0.898 340 N CB 2.510 41.008 38.487 0.019 0.000 1.303 340 N HN 0.259 nan 8.380 nan 0.000 0.495 341 E N 2.293 122.511 120.200 0.030 0.000 2.351 341 E HA 0.009 4.656 4.350 0.495 0.000 0.266 341 E C -0.538 176.083 176.600 0.036 0.000 1.031 341 E CA 0.316 56.738 56.400 0.036 0.000 0.911 341 E CB 0.537 30.262 29.700 0.043 0.000 0.986 341 E HN 0.213 nan 8.360 nan 0.000 0.446 342 K N 2.445 122.866 120.400 0.035 0.000 2.164 342 K HA 0.232 4.849 4.320 0.495 0.000 0.258 342 K C 0.006 176.650 176.600 0.073 0.000 0.951 342 K CA -0.670 55.641 56.287 0.040 0.000 0.844 342 K CB 1.529 34.042 32.500 0.023 0.000 1.099 342 K HN 0.659 nan 8.250 nan 0.000 0.435 343 C N 2.300 121.651 119.300 0.085 0.000 3.899 343 C HA -0.127 4.630 4.460 0.495 0.000 0.297 343 C C 1.781 176.892 174.990 0.203 0.000 1.371 343 C CA 0.749 59.850 59.018 0.139 0.000 2.088 343 C CB -2.183 25.690 27.740 0.223 0.000 1.346 343 C HN 1.118 nan 8.230 nan 0.000 0.658 344 G N -0.001 108.872 108.800 0.121 0.000 2.426 344 G HA2 -0.112 4.145 3.960 0.495 0.000 0.214 344 G HA3 -0.112 4.145 3.960 0.495 0.000 0.214 344 G C 1.348 176.304 174.900 0.093 0.000 1.156 344 G CA 0.993 46.168 45.100 0.125 0.000 0.802 344 G HN 0.588 nan 8.290 nan 0.000 0.534 345 K N 0.770 121.192 120.400 0.037 0.000 2.148 345 K HA 0.011 4.628 4.320 0.495 0.000 0.204 345 K C 2.233 178.797 176.600 -0.060 0.000 1.050 345 K CA 1.054 57.339 56.287 -0.003 0.000 0.942 345 K CB -0.072 32.416 32.500 -0.019 0.000 0.724 345 K HN 0.230 nan 8.250 nan 0.000 0.446 346 E N -1.012 119.106 120.200 -0.136 0.000 2.208 346 E HA -0.045 4.602 4.350 0.495 0.000 0.193 346 E C 0.394 176.653 176.600 -0.569 0.000 0.988 346 E CA 0.838 57.004 56.400 -0.391 0.000 0.828 346 E CB -0.013 29.342 29.700 -0.575 0.000 0.763 346 E HN 0.238 nan 8.360 nan 0.000 0.478 347 F N 0.250 120.210 119.950 0.016 0.000 2.708 347 F HA 0.178 5.002 4.527 0.494 0.000 0.300 347 F C 1.380 177.230 175.800 0.084 0.000 1.118 347 F CA -0.136 57.895 58.000 0.051 0.000 1.307 347 F CB -0.295 38.714 39.000 0.015 0.000 0.986 347 F HN -0.079 nan 8.300 nan 0.000 0.522 348 T N -1.142 113.497 114.554 0.142 0.000 2.653 348 T HA -0.309 4.338 4.350 0.495 0.000 0.268 348 T C 1.489 176.263 174.700 0.123 0.000 1.035 348 T CA 2.005 64.172 62.100 0.112 0.000 1.154 348 T CB -0.484 68.412 68.868 0.047 0.000 0.862 348 T HN 0.570 nan 8.240 nan 0.000 0.441 349 E N 0.321 120.588 120.200 0.112 0.000 2.476 349 E HA 0.266 4.913 4.350 0.495 0.000 0.191 349 E C 0.499 177.168 176.600 0.116 0.000 1.064 349 E CA -0.586 55.860 56.400 0.076 0.000 0.866 349 E CB -0.339 29.363 29.700 0.003 0.000 0.952 349 E HN 0.530 nan 8.360 nan 0.000 0.492 350 F N 0.000 120.018 119.950 0.113 0.000 2.286 350 F HA 0.000 4.823 4.527 0.493 0.000 0.279 350 F CA 0.000 58.062 58.000 0.103 0.000 1.383 350 F CB 0.000 39.066 39.000 0.110 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574