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 1d9q_1_D DATA FIRST_RESID 17 DATA SEQUENCE EIITLTSWLL QQEQKGIIDA ELTIVLSSIS MACKQIASLV QRANISNLTX DATA SEQUENCE XXXXXXXXXE DQKKLDVISN EVFSNCLRSS GRTGIIASEE EDVPVAVEES DATA SEQUENCE YSGNYIVVFD PLDGSSNLDA AVSTGSIFGI YSPNDEcLPX XXXXXDDNTL DATA SEQUENCE GTEEQRcIVN VCQPGSNLLA AGYCMYSSSV IFVLTIGKGV FVFTLDPLYG DATA SEQUENCE EFVLTQENLQ IPKSGKIYSF NEGNYKLWDE NLKKYIDDLK EPGPSGKPYS DATA SEQUENCE ARYIGSLVGD FHRTLLYGGI YGYPRDKKSK NGKLRLLYEC APMSFIVEQA DATA SEQUENCE GGKGSDGHQR VLDIQPTEIH QRVPLYIGST EEVEKVEKYL A 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.630 176.600 0.051 0.000 1.382 17 E CA 0.000 56.424 56.400 0.041 0.000 0.976 17 E CB 0.000 29.718 29.700 0.029 0.000 0.812 18 I N 2.202 122.802 120.570 0.051 0.000 2.297 18 I HA 0.734 4.920 4.170 0.027 0.000 0.291 18 I C 0.023 176.193 176.117 0.089 0.000 1.033 18 I CA -0.715 60.624 61.300 0.064 0.000 1.253 18 I CB 0.223 38.251 38.000 0.048 0.000 1.396 18 I HN 0.428 nan 8.210 nan 0.000 0.476 19 I N 6.540 127.184 120.570 0.123 0.000 2.330 19 I HA 0.430 4.616 4.170 0.027 0.000 0.289 19 I C 0.920 177.177 176.117 0.234 0.000 1.001 19 I CA -0.427 60.981 61.300 0.179 0.000 1.193 19 I CB 1.318 39.452 38.000 0.224 0.000 1.345 19 I HN 0.788 nan 8.210 nan 0.000 0.461 20 T N 2.555 117.238 114.554 0.215 0.000 2.881 20 T HA 0.321 4.687 4.350 0.027 0.000 0.278 20 T C 1.117 175.966 174.700 0.249 0.000 0.982 20 T CA -0.678 61.555 62.100 0.222 0.000 0.989 20 T CB 1.727 70.674 68.868 0.132 0.000 1.058 20 T HN 0.381 nan 8.240 nan 0.000 0.529 21 L N 1.297 122.581 121.223 0.102 0.000 2.042 21 L HA -0.024 4.332 4.340 0.027 0.000 0.210 21 L C 2.581 179.453 176.870 0.004 0.000 1.076 21 L CA 2.196 56.913 54.840 -0.204 0.000 0.749 21 L CB -1.549 40.186 42.059 -0.540 0.000 0.893 21 L HN 0.965 nan 8.230 nan 0.000 0.432 22 T N -0.979 113.586 114.554 0.017 0.000 2.684 22 T HA -0.163 4.203 4.350 0.027 0.000 0.267 22 T C 1.950 176.687 174.700 0.062 0.000 1.036 22 T CA 1.736 63.850 62.100 0.023 0.000 1.148 22 T CB -0.381 68.493 68.868 0.010 0.000 0.863 22 T HN 0.427 nan 8.240 nan 0.000 0.436 23 S N 0.003 115.764 115.700 0.101 0.000 2.368 23 S HA -0.094 4.392 4.470 0.027 0.000 0.224 23 S C 1.559 176.239 174.600 0.134 0.000 1.029 23 S CA 0.985 59.246 58.200 0.101 0.000 0.988 23 S CB -0.443 62.826 63.200 0.114 0.000 0.838 23 S HN 0.676 nan 8.310 nan 0.000 0.462 24 W N 2.304 123.626 121.300 0.036 0.000 2.358 24 W HA -0.013 4.663 4.660 0.026 0.000 0.303 24 W C 1.650 178.154 176.519 -0.025 0.000 1.208 24 W CA 0.983 58.352 57.345 0.041 0.000 1.274 24 W CB -0.366 29.202 29.460 0.180 0.000 1.138 24 W HN 0.176 nan 8.180 nan 0.000 0.515 25 L N 0.018 121.315 121.223 0.123 0.000 2.093 25 L HA -0.225 4.131 4.340 0.027 0.000 0.208 25 L C 2.429 179.203 176.870 -0.159 0.000 1.085 25 L CA 1.091 55.892 54.840 -0.065 0.000 0.755 25 L CB -0.899 41.179 42.059 0.033 0.000 0.904 25 L HN 0.050 nan 8.230 nan 0.000 0.435 26 L N -0.881 120.288 121.223 -0.090 0.000 2.141 26 L HA -0.205 4.151 4.340 0.027 0.000 0.209 26 L C 2.613 179.405 176.870 -0.130 0.000 1.094 26 L CA 1.094 55.882 54.840 -0.088 0.000 0.763 26 L CB -0.376 41.657 42.059 -0.043 0.000 0.908 26 L HN 0.342 nan 8.230 nan 0.000 0.437 27 Q N -0.738 118.955 119.800 -0.179 0.000 2.123 27 Q HA -0.180 4.176 4.340 0.027 0.000 0.199 27 Q C 2.250 178.081 176.000 -0.282 0.000 0.966 27 Q CA 0.947 56.627 55.803 -0.204 0.000 0.845 27 Q CB 0.039 28.653 28.738 -0.207 0.000 0.907 27 Q HN 0.460 nan 8.270 nan 0.000 0.439 28 Q N 0.535 120.071 119.800 -0.441 0.000 2.167 28 Q HA -0.169 4.187 4.340 0.027 0.000 0.202 28 Q C 1.643 177.498 176.000 -0.241 0.000 0.970 28 Q CA 1.104 56.647 55.803 -0.434 0.000 0.855 28 Q CB -0.088 28.255 28.738 -0.658 0.000 0.911 28 Q HN 0.497 nan 8.270 nan 0.000 0.438 29 E N 0.875 120.959 120.200 -0.193 0.000 2.072 29 E HA -0.171 4.195 4.350 0.027 0.000 0.191 29 E C 1.872 178.419 176.600 -0.088 0.000 0.985 29 E CA 0.700 57.032 56.400 -0.114 0.000 0.801 29 E CB 0.195 29.842 29.700 -0.089 0.000 0.750 29 E HN 0.386 nan 8.360 nan 0.000 0.452 30 Q N 0.216 119.958 119.800 -0.096 0.000 2.124 30 Q HA -0.131 4.226 4.340 0.027 0.000 0.202 30 Q C 1.876 177.835 176.000 -0.068 0.000 0.977 30 Q CA 1.204 56.965 55.803 -0.070 0.000 0.850 30 Q CB 0.010 28.706 28.738 -0.068 0.000 0.901 30 Q HN 0.148 nan 8.270 nan 0.000 0.429 31 K N -0.548 119.796 120.400 -0.093 0.000 2.555 31 K HA -0.007 4.329 4.320 0.027 0.000 0.193 31 K C 0.967 177.531 176.600 -0.060 0.000 1.032 31 K CA 0.516 56.755 56.287 -0.079 0.000 1.004 31 K CB 0.164 32.600 32.500 -0.107 0.000 0.804 31 K HN 0.391 nan 8.250 nan 0.000 0.496 32 G N 1.476 110.241 108.800 -0.058 0.000 2.168 32 G HA2 -0.290 3.687 3.960 0.027 0.000 0.263 32 G HA3 -0.290 3.687 3.960 0.027 0.000 0.263 32 G C 0.791 175.672 174.900 -0.032 0.000 0.977 32 G CA 0.387 45.465 45.100 -0.035 0.000 0.659 32 G HN 0.315 nan 8.290 nan 0.000 0.533 33 I N 0.373 120.909 120.570 -0.058 0.000 2.315 33 I HA 0.105 4.292 4.170 0.027 0.000 0.248 33 I C 1.614 177.716 176.117 -0.025 0.000 1.117 33 I CA 1.678 62.951 61.300 -0.046 0.000 1.404 33 I CB -0.177 37.770 38.000 -0.089 0.000 1.071 33 I HN 0.540 nan 8.210 nan 0.000 0.419 34 I N -1.903 118.640 120.570 -0.045 0.000 2.865 34 I HA 0.438 4.624 4.170 0.027 0.000 0.302 34 I C -1.354 174.758 176.117 -0.008 0.000 1.140 34 I CA -1.143 60.147 61.300 -0.016 0.000 1.021 34 I CB 2.020 39.992 38.000 -0.046 0.000 1.233 34 I HN -0.145 nan 8.210 nan 0.000 0.427 35 D N 3.818 124.238 120.400 0.034 0.000 2.294 35 D HA 0.390 5.046 4.640 0.027 0.000 0.250 35 D C 1.028 177.341 176.300 0.021 0.000 1.058 35 D CA -0.353 53.672 54.000 0.041 0.000 0.950 35 D CB 1.919 42.773 40.800 0.091 0.000 1.158 35 D HN 0.757 nan 8.370 nan 0.000 0.453 36 A N 0.984 123.814 122.820 0.016 0.000 1.958 36 A HA -0.291 4.045 4.320 0.027 0.000 0.221 36 A C 1.965 179.556 177.584 0.011 0.000 1.178 36 A CA 2.125 54.164 52.037 0.004 0.000 0.642 36 A CB -0.953 18.050 19.000 0.006 0.000 0.816 36 A HN 0.821 nan 8.150 nan 0.000 0.453 37 E N -0.924 119.309 120.200 0.055 0.000 2.077 37 E HA -0.185 4.182 4.350 0.027 0.000 0.193 37 E C 1.841 178.434 176.600 -0.013 0.000 0.989 37 E CA 1.266 57.714 56.400 0.080 0.000 0.800 37 E CB -0.153 29.671 29.700 0.207 0.000 0.746 37 E HN 0.468 nan 8.360 nan 0.000 0.452 38 L N 0.638 121.806 121.223 -0.091 0.000 2.156 38 L HA -0.061 4.296 4.340 0.027 0.000 0.208 38 L C 2.158 178.931 176.870 -0.161 0.000 1.095 38 L CA 1.661 56.313 54.840 -0.313 0.000 0.770 38 L CB -0.513 41.318 42.059 -0.379 0.000 0.914 38 L HN 0.070 nan 8.230 nan 0.000 0.439 39 T N -0.299 114.202 114.554 -0.088 0.000 2.788 39 T HA -0.140 4.227 4.350 0.027 0.000 0.268 39 T C 1.958 176.617 174.700 -0.067 0.000 1.044 39 T CA 1.932 63.993 62.100 -0.065 0.000 1.139 39 T CB -0.228 68.609 68.868 -0.052 0.000 0.867 39 T HN 0.298 nan 8.240 nan 0.000 0.454 40 I N 0.481 121.012 120.570 -0.065 0.000 2.353 40 I HA -0.102 4.084 4.170 0.027 0.000 0.248 40 I C 2.388 178.449 176.117 -0.095 0.000 1.119 40 I CA 0.641 61.902 61.300 -0.066 0.000 1.417 40 I CB -0.229 37.746 38.000 -0.041 0.000 1.078 40 I HN 0.086 nan 8.210 nan 0.000 0.421 41 V N 1.043 120.889 119.914 -0.115 0.000 2.295 41 V HA -0.273 3.863 4.120 0.027 0.000 0.246 41 V C 2.362 178.373 176.094 -0.138 0.000 1.049 41 V CA 1.724 63.940 62.300 -0.139 0.000 1.024 41 V CB -0.423 31.296 31.823 -0.173 0.000 0.648 41 V HN 0.354 nan 8.190 nan 0.000 0.447 42 L N -0.200 120.956 121.223 -0.111 0.000 2.083 42 L HA -0.157 4.199 4.340 0.027 0.000 0.209 42 L C 2.705 179.505 176.870 -0.117 0.000 1.083 42 L CA 1.806 56.602 54.840 -0.073 0.000 0.752 42 L CB -0.582 41.486 42.059 0.015 0.000 0.899 42 L HN 0.402 nan 8.230 nan 0.000 0.433 43 S N -0.840 114.791 115.700 -0.116 0.000 2.368 43 S HA -0.159 4.327 4.470 0.027 0.000 0.224 43 S C 2.177 176.692 174.600 -0.142 0.000 1.029 43 S CA 1.693 59.813 58.200 -0.133 0.000 0.988 43 S CB -0.032 63.112 63.200 -0.093 0.000 0.838 43 S HN 0.390 nan 8.310 nan 0.000 0.462 44 S N 1.197 116.813 115.700 -0.140 0.000 2.383 44 S HA 0.090 4.576 4.470 0.027 0.000 0.227 44 S C 1.712 176.207 174.600 -0.174 0.000 1.026 44 S CA 1.174 59.280 58.200 -0.157 0.000 0.981 44 S CB -0.374 62.715 63.200 -0.185 0.000 0.818 44 S HN 0.529 nan 8.310 nan 0.000 0.472 45 I N 1.980 122.439 120.570 -0.185 0.000 2.252 45 I HA -0.179 4.008 4.170 0.027 0.000 0.245 45 I C 2.664 178.727 176.117 -0.089 0.000 1.102 45 I CA 1.360 62.559 61.300 -0.167 0.000 1.385 45 I CB -0.468 37.345 38.000 -0.312 0.000 1.064 45 I HN 0.373 nan 8.210 nan 0.000 0.414 46 S N 0.767 116.342 115.700 -0.210 0.000 2.423 46 S HA -0.156 4.330 4.470 0.027 0.000 0.231 46 S C 2.002 176.589 174.600 -0.022 0.000 1.014 46 S CA 0.930 58.914 58.200 -0.359 0.000 0.965 46 S CB -0.414 62.294 63.200 -0.819 0.000 0.785 46 S HN 0.376 nan 8.310 nan 0.000 0.495 47 M N 1.196 120.771 119.600 -0.041 0.000 2.254 47 M HA 0.102 4.599 4.480 0.027 0.000 0.265 47 M C 2.677 178.999 176.300 0.036 0.000 1.066 47 M CA 1.276 56.577 55.300 0.002 0.000 1.123 47 M CB -0.583 31.991 32.600 -0.044 0.000 1.388 47 M HN 0.567 nan 8.290 nan 0.000 0.425 48 A N -0.561 122.276 122.820 0.029 0.000 1.968 48 A HA -0.136 4.201 4.320 0.027 0.000 0.217 48 A C 2.201 179.905 177.584 0.200 0.000 1.169 48 A CA 1.234 53.314 52.037 0.071 0.000 0.638 48 A CB -1.034 17.980 19.000 0.024 0.000 0.812 48 A HN 0.579 nan 8.150 nan 0.000 0.446 49 C N -0.618 118.856 119.300 0.291 0.000 2.450 49 C HA -0.006 4.470 4.460 0.027 0.000 0.279 49 C C 2.635 177.881 174.990 0.427 0.000 1.335 49 C CA 1.053 60.358 59.018 0.478 0.000 1.749 49 C CB -0.981 27.102 27.740 0.571 0.000 1.963 49 C HN 0.602 nan 8.230 nan 0.000 0.501 50 K N 0.487 121.061 120.400 0.290 0.000 2.057 50 K HA -0.156 4.180 4.320 0.027 0.000 0.206 50 K C 2.239 178.889 176.600 0.083 0.000 1.050 50 K CA 1.291 57.671 56.287 0.154 0.000 0.935 50 K CB -0.184 32.343 32.500 0.045 0.000 0.715 50 K HN 0.602 nan 8.250 nan 0.000 0.439 51 Q N 0.432 120.275 119.800 0.073 0.000 2.079 51 Q HA -0.095 4.262 4.340 0.027 0.000 0.200 51 Q C 2.161 178.160 176.000 -0.000 0.000 0.974 51 Q CA 1.176 56.996 55.803 0.029 0.000 0.840 51 Q CB -0.080 28.676 28.738 0.030 0.000 0.898 51 Q HN 0.338 nan 8.270 nan 0.000 0.430 52 I N 0.779 121.360 120.570 0.018 0.000 2.286 52 I HA -0.251 3.936 4.170 0.027 0.000 0.248 52 I C 2.415 178.307 176.117 -0.375 0.000 1.115 52 I CA 0.776 62.014 61.300 -0.103 0.000 1.392 52 I CB -0.370 37.638 38.000 0.013 0.000 1.065 52 I HN 0.145 nan 8.210 nan 0.000 0.418 53 A N -0.181 122.433 122.820 -0.343 0.000 1.902 53 A HA -0.252 4.084 4.320 0.027 0.000 0.217 53 A C 2.499 179.985 177.584 -0.164 0.000 1.181 53 A CA 2.271 54.102 52.037 -0.342 0.000 0.623 53 A CB -0.793 18.270 19.000 0.106 0.000 0.818 53 A HN 0.388 nan 8.150 nan 0.000 0.443 54 S N -0.614 115.032 115.700 -0.089 0.000 2.383 54 S HA -0.073 4.413 4.470 0.027 0.000 0.227 54 S C 1.922 176.482 174.600 -0.067 0.000 1.026 54 S CA 1.314 59.480 58.200 -0.058 0.000 0.981 54 S CB -0.492 62.686 63.200 -0.037 0.000 0.818 54 S HN 0.491 nan 8.310 nan 0.000 0.472 55 L N 0.833 122.005 121.223 -0.085 0.000 2.046 55 L HA -0.066 4.291 4.340 0.027 0.000 0.208 55 L C 2.466 179.289 176.870 -0.079 0.000 1.077 55 L CA 0.996 55.795 54.840 -0.069 0.000 0.747 55 L CB -0.622 41.399 42.059 -0.063 0.000 0.896 55 L HN 0.225 nan 8.230 nan 0.000 0.432 56 V N -0.418 119.416 119.914 -0.134 0.000 2.343 56 V HA -0.296 3.841 4.120 0.027 0.000 0.247 56 V C 2.416 178.479 176.094 -0.052 0.000 1.051 56 V CA 1.699 63.934 62.300 -0.108 0.000 1.036 56 V CB -0.532 31.178 31.823 -0.188 0.000 0.654 56 V HN 0.507 nan 8.190 nan 0.000 0.451 57 Q N -0.292 119.478 119.800 -0.049 0.000 2.224 57 Q HA -0.104 4.253 4.340 0.027 0.000 0.203 57 Q C 1.975 177.965 176.000 -0.017 0.000 0.970 57 Q CA 1.129 56.921 55.803 -0.019 0.000 0.865 57 Q CB -0.089 28.640 28.738 -0.015 0.000 0.922 57 Q HN 0.587 nan 8.270 nan 0.000 0.445 58 R N -0.518 119.968 120.500 -0.023 0.000 2.432 58 R HA 0.290 4.646 4.340 0.027 0.000 0.260 58 R C 1.702 177.993 176.300 -0.014 0.000 0.935 58 R CA 0.345 56.435 56.100 -0.016 0.000 1.080 58 R CB 0.326 30.615 30.300 -0.018 0.000 1.155 58 R HN 0.102 nan 8.270 nan 0.000 0.531 59 A N 2.118 124.928 122.820 -0.016 0.000 1.903 59 A HA -0.283 4.053 4.320 0.027 0.000 0.219 59 A C 1.663 179.244 177.584 -0.005 0.000 1.191 59 A CA 1.810 53.840 52.037 -0.011 0.000 0.638 59 A CB -0.400 18.594 19.000 -0.010 0.000 0.823 59 A HN 0.250 nan 8.150 nan 0.000 0.451 60 N N -0.001 118.698 118.700 -0.003 0.000 2.149 60 N HA -0.112 4.645 4.740 0.027 0.000 0.188 60 N C 1.615 177.124 175.510 -0.001 0.000 1.019 60 N CA 1.704 54.753 53.050 -0.000 0.000 0.857 60 N CB -0.492 37.996 38.487 0.001 0.000 0.997 60 N HN 0.639 nan 8.380 nan 0.000 0.426 61 I N 0.245 120.813 120.570 -0.003 0.000 2.233 61 I HA -0.146 4.040 4.170 0.027 0.000 0.243 61 I C 1.916 178.031 176.117 -0.003 0.000 1.093 61 I CA 0.737 62.035 61.300 -0.003 0.000 1.380 61 I CB -0.252 37.745 38.000 -0.005 0.000 1.067 61 I HN -0.015 nan 8.210 nan 0.000 0.413 62 S N 1.060 116.757 115.700 -0.005 0.000 2.419 62 S HA -0.114 4.372 4.470 0.027 0.000 0.233 62 S C 1.601 176.200 174.600 -0.002 0.000 1.016 62 S CA 1.085 59.283 58.200 -0.004 0.000 0.974 62 S CB -0.344 62.853 63.200 -0.006 0.000 0.786 62 S HN 0.437 nan 8.310 nan 0.000 0.492 63 N N 1.232 119.932 118.700 -0.001 0.000 2.463 63 N HA 0.163 4.919 4.740 0.027 0.000 0.181 63 N C 1.327 176.838 175.510 0.001 0.000 1.078 63 N CA 0.288 53.339 53.050 0.001 0.000 0.902 63 N CB -0.230 38.258 38.487 0.002 0.000 0.970 63 N HN 0.374 nan 8.380 nan 0.000 0.451 64 L N 0.148 121.371 121.223 0.001 0.000 2.156 64 L HA -0.008 4.348 4.340 0.027 0.000 0.208 64 L C 1.452 178.323 176.870 0.001 0.000 1.095 64 L CA 1.106 55.946 54.840 0.001 0.000 0.770 64 L CB -0.463 41.596 42.059 0.000 0.000 0.914 64 L HN 0.234 nan 8.230 nan 0.000 0.439 77 D N -0.161 120.246 120.400 0.012 0.000 2.388 77 D HA 0.219 4.875 4.640 0.027 0.000 0.208 77 D C 1.909 178.215 176.300 0.011 0.000 1.035 77 D CA 1.362 55.368 54.000 0.010 0.000 0.875 77 D CB 0.019 40.825 40.800 0.009 0.000 0.984 77 D HN 0.279 nan 8.370 nan 0.000 0.508 78 Q N 0.601 120.409 119.800 0.013 0.000 2.123 78 Q HA -0.023 4.333 4.340 0.027 0.000 0.199 78 Q C 2.073 178.081 176.000 0.014 0.000 0.966 78 Q CA 1.496 57.308 55.803 0.015 0.000 0.845 78 Q CB -0.045 28.704 28.738 0.019 0.000 0.907 78 Q HN 0.473 nan 8.270 nan 0.000 0.439 79 K N -0.372 120.035 120.400 0.013 0.000 2.097 79 K HA -0.100 4.236 4.320 0.027 0.000 0.205 79 K C 2.332 178.940 176.600 0.013 0.000 1.050 79 K CA 1.573 57.867 56.287 0.012 0.000 0.938 79 K CB -0.155 32.351 32.500 0.011 0.000 0.718 79 K HN 0.182 nan 8.250 nan 0.000 0.442 80 K N 0.996 121.403 120.400 0.013 0.000 2.217 80 K HA -0.029 4.308 4.320 0.027 0.000 0.202 80 K C 1.843 178.453 176.600 0.016 0.000 1.051 80 K CA 0.915 57.211 56.287 0.014 0.000 0.952 80 K CB -0.552 31.955 32.500 0.011 0.000 0.736 80 K HN -0.003 nan 8.250 nan 0.000 0.453 81 L N 1.469 122.701 121.223 0.015 0.000 2.240 81 L HA 0.004 4.360 4.340 0.027 0.000 0.211 81 L C 1.337 178.223 176.870 0.027 0.000 1.106 81 L CA 1.436 56.285 54.840 0.015 0.000 0.793 81 L CB -0.044 42.019 42.059 0.006 0.000 0.927 81 L HN 0.376 nan 8.230 nan 0.000 0.446 82 D N -0.979 119.437 120.400 0.026 0.000 2.097 82 D HA -0.149 4.507 4.640 0.027 0.000 0.195 82 D C 2.310 178.638 176.300 0.047 0.000 0.989 82 D CA 1.556 55.575 54.000 0.031 0.000 0.827 82 D CB -0.159 40.650 40.800 0.015 0.000 0.966 82 D HN 0.198 nan 8.370 nan 0.000 0.456 83 V N 1.351 121.289 119.914 0.039 0.000 2.307 83 V HA -0.199 3.938 4.120 0.027 0.000 0.245 83 V C 2.560 178.688 176.094 0.057 0.000 1.045 83 V CA 1.107 63.434 62.300 0.045 0.000 1.024 83 V CB -0.394 31.448 31.823 0.032 0.000 0.651 83 V HN 0.181 nan 8.190 nan 0.000 0.449 84 I N 0.189 120.788 120.570 0.048 0.000 2.286 84 I HA -0.210 3.977 4.170 0.027 0.000 0.248 84 I C 2.545 178.706 176.117 0.074 0.000 1.115 84 I CA 1.519 62.848 61.300 0.049 0.000 1.392 84 I CB -0.459 37.560 38.000 0.031 0.000 1.065 84 I HN 0.258 nan 8.210 nan 0.000 0.418 85 S N 0.826 116.582 115.700 0.093 0.000 2.382 85 S HA -0.138 4.349 4.470 0.027 0.000 0.228 85 S C 1.762 176.495 174.600 0.222 0.000 1.027 85 S CA 1.185 59.477 58.200 0.153 0.000 0.991 85 S CB -0.334 62.965 63.200 0.165 0.000 0.823 85 S HN 0.441 nan 8.310 nan 0.000 0.469 86 N N 1.271 120.087 118.700 0.192 0.000 2.309 86 N HA -0.038 4.718 4.740 0.027 0.000 0.182 86 N C 1.587 177.215 175.510 0.197 0.000 1.018 86 N CA 0.793 53.976 53.050 0.222 0.000 0.876 86 N CB -0.182 38.397 38.487 0.154 0.000 0.972 86 N HN 0.571 nan 8.380 nan 0.000 0.434 87 E N -0.080 120.196 120.200 0.127 0.000 2.107 87 E HA -0.043 4.323 4.350 0.027 0.000 0.191 87 E C 1.846 178.484 176.600 0.064 0.000 0.982 87 E CA 0.549 56.998 56.400 0.082 0.000 0.809 87 E CB 0.137 29.869 29.700 0.054 0.000 0.756 87 E HN 0.054 nan 8.360 nan 0.000 0.459 88 V N 1.223 121.185 119.914 0.080 0.000 2.343 88 V HA -0.238 3.898 4.120 0.027 0.000 0.247 88 V C 1.990 178.100 176.094 0.027 0.000 1.051 88 V CA 1.645 63.976 62.300 0.051 0.000 1.036 88 V CB -0.457 31.410 31.823 0.072 0.000 0.654 88 V HN 0.238 nan 8.190 nan 0.000 0.451 89 F N 1.382 121.263 119.950 -0.115 0.000 2.102 89 F HA -0.191 4.334 4.527 -0.004 0.000 0.298 89 F C 2.588 178.267 175.800 -0.202 0.000 1.105 89 F CA 1.991 59.820 58.000 -0.285 0.000 1.239 89 F CB -0.474 38.234 39.000 -0.485 0.000 0.991 89 F HN 0.096 nan 8.300 nan 0.000 0.474 90 S N 0.846 116.472 115.700 -0.123 0.000 2.370 90 S HA -0.224 4.262 4.470 0.027 0.000 0.226 90 S C 1.697 176.172 174.600 -0.210 0.000 1.033 90 S CA 1.523 59.611 58.200 -0.187 0.000 1.011 90 S CB -0.566 62.628 63.200 -0.010 0.000 0.852 90 S HN 0.464 nan 8.310 nan 0.000 0.457 91 N N 0.968 119.587 118.700 -0.134 0.000 2.142 91 N HA -0.021 4.735 4.740 0.027 0.000 0.186 91 N C 1.682 177.103 175.510 -0.148 0.000 1.023 91 N CA 0.968 53.954 53.050 -0.107 0.000 0.852 91 N CB -0.820 37.632 38.487 -0.059 0.000 0.998 91 N HN 0.375 nan 8.380 nan 0.000 0.424 92 C N -0.025 119.154 119.300 -0.202 0.000 2.448 92 C HA 0.108 4.584 4.460 0.027 0.000 0.280 92 C C 1.860 176.678 174.990 -0.286 0.000 1.398 92 C CA 0.115 59.005 59.018 -0.213 0.000 1.774 92 C CB -0.965 26.655 27.740 -0.200 0.000 1.888 92 C HN 0.285 nan 8.230 nan 0.000 0.519 93 L N 0.367 121.337 121.223 -0.423 0.000 2.818 93 L HA 0.221 4.577 4.340 0.027 0.000 0.243 93 L C 2.385 179.081 176.870 -0.291 0.000 1.185 93 L CA 0.312 54.895 54.840 -0.428 0.000 0.988 93 L CB -0.521 41.103 42.059 -0.726 0.000 1.292 93 L HN 0.219 nan 8.230 nan 0.000 0.519 94 R N -0.113 120.273 120.500 -0.190 0.000 2.237 94 R HA -0.055 4.301 4.340 0.027 0.000 0.219 94 R C 2.121 178.442 176.300 0.035 0.000 1.080 94 R CA 1.459 57.511 56.100 -0.080 0.000 0.995 94 R CB -1.386 28.893 30.300 -0.035 0.000 0.875 94 R HN 0.553 nan 8.270 nan 0.000 0.462 95 S N -1.481 114.222 115.700 0.006 0.000 2.558 95 S HA 0.060 4.546 4.470 0.027 0.000 0.217 95 S C 1.674 176.345 174.600 0.119 0.000 0.975 95 S CA 0.945 59.201 58.200 0.092 0.000 0.912 95 S CB 0.360 63.575 63.200 0.024 0.000 0.776 95 S HN 0.409 nan 8.310 nan 0.000 0.526 96 S N 0.367 116.048 115.700 -0.032 0.000 2.502 96 S HA 0.618 5.104 4.470 0.027 0.000 0.228 96 S C 0.892 175.286 174.600 -0.343 0.000 1.061 96 S CA 0.260 58.414 58.200 -0.076 0.000 0.935 96 S CB 0.615 63.751 63.200 -0.106 0.000 0.809 96 S HN 0.849 nan 8.310 nan 0.000 0.510 97 G N 0.167 108.562 108.800 -0.675 0.000 2.428 97 G HA2 0.548 4.525 3.960 0.027 0.000 0.304 97 G HA3 0.548 4.525 3.960 0.027 0.000 0.304 97 G C -1.433 173.009 174.900 -0.762 0.000 1.303 97 G CA -0.410 43.992 45.100 -1.164 0.000 0.825 97 G HN 0.392 nan 8.290 nan 0.000 0.484 98 R N -1.144 119.048 120.500 -0.515 0.000 2.536 98 R HA 0.906 5.262 4.340 0.027 0.000 0.279 98 R C 0.272 176.514 176.300 -0.097 0.000 1.001 98 R CA 0.166 56.155 56.100 -0.185 0.000 1.027 98 R CB 1.215 31.492 30.300 -0.039 0.000 1.096 98 R HN 1.825 nan 8.270 nan 0.000 0.502 99 T N -0.242 114.292 114.554 -0.033 0.000 2.848 99 T HA 0.702 5.068 4.350 0.027 0.000 0.285 99 T C 0.174 174.913 174.700 0.065 0.000 0.995 99 T CA 0.100 62.225 62.100 0.042 0.000 0.970 99 T CB 1.355 70.273 68.868 0.083 0.000 0.976 99 T HN 1.132 nan 8.240 nan 0.000 0.441 100 G N 2.841 111.689 108.800 0.080 0.000 2.489 100 G HA2 0.745 4.721 3.960 0.027 0.000 0.327 100 G HA3 0.745 4.721 3.960 0.027 0.000 0.327 100 G C -1.096 173.847 174.900 0.072 0.000 1.189 100 G CA -0.949 44.190 45.100 0.066 0.000 0.962 100 G HN 0.870 nan 8.290 nan 0.000 0.486 101 I N 0.599 121.200 120.570 0.052 0.000 2.436 101 I HA 0.304 4.490 4.170 0.027 0.000 0.289 101 I C -0.397 175.730 176.117 0.017 0.000 1.010 101 I CA -0.564 60.757 61.300 0.036 0.000 1.098 101 I CB 2.236 40.261 38.000 0.041 0.000 1.266 101 I HN 0.198 nan 8.210 nan 0.000 0.434 102 I N 6.288 126.846 120.570 -0.021 0.000 2.281 102 I HA 0.267 4.453 4.170 0.027 0.000 0.293 102 I C 0.875 176.998 176.117 0.011 0.000 1.085 102 I CA -0.269 61.018 61.300 -0.023 0.000 1.257 102 I CB 0.782 38.707 38.000 -0.124 0.000 1.430 102 I HN 0.624 nan 8.210 nan 0.000 0.489 103 A N 4.772 127.627 122.820 0.058 0.000 2.531 103 A HA 0.400 4.737 4.320 0.027 0.000 0.236 103 A C 0.994 178.634 177.584 0.094 0.000 1.062 103 A CA 0.052 52.123 52.037 0.058 0.000 0.760 103 A CB 0.032 19.057 19.000 0.042 0.000 0.995 103 A HN 0.868 nan 8.150 nan 0.000 0.501 104 S N 1.118 116.840 115.700 0.037 0.000 2.546 104 S HA 0.429 4.915 4.470 0.027 0.000 0.290 104 S C 1.274 175.821 174.600 -0.089 0.000 1.262 104 S CA 0.609 58.810 58.200 0.001 0.000 1.083 104 S CB -0.186 63.008 63.200 -0.010 0.000 0.859 104 S HN 1.287 nan 8.310 nan 0.000 0.495 105 E N 2.403 122.447 120.200 -0.260 0.000 2.072 105 E HA -0.010 4.356 4.350 0.027 0.000 0.190 105 E C 1.218 177.721 176.600 -0.162 0.000 0.982 105 E CA 1.732 57.929 56.400 -0.338 0.000 0.803 105 E CB -0.310 28.994 29.700 -0.661 0.000 0.755 105 E HN 0.913 nan 8.360 nan 0.000 0.453 106 E N -2.336 117.796 120.200 -0.114 0.000 3.859 106 E HA 0.410 4.776 4.350 0.027 0.000 0.231 106 E C 1.263 177.845 176.600 -0.030 0.000 1.100 106 E CA 0.327 56.692 56.400 -0.057 0.000 0.872 106 E CB 0.341 30.015 29.700 -0.044 0.000 2.962 106 E HN 0.286 nan 8.360 nan 0.000 0.546 107 E N 2.016 122.207 120.200 -0.015 0.000 2.405 107 E HA 0.115 4.481 4.350 0.027 0.000 0.214 107 E C -0.584 176.017 176.600 0.002 0.000 1.101 107 E CA -0.028 56.371 56.400 -0.001 0.000 1.254 107 E CB -0.335 29.372 29.700 0.012 0.000 1.240 107 E HN 0.138 nan 8.360 nan 0.000 0.439 108 D N -0.832 119.566 120.400 -0.004 0.000 2.466 108 D HA 0.453 5.110 4.640 0.027 0.000 0.262 108 D C -0.004 176.294 176.300 -0.005 0.000 1.177 108 D CA -0.542 53.460 54.000 0.004 0.000 1.035 108 D CB 1.928 42.745 40.800 0.028 0.000 1.105 108 D HN 0.139 nan 8.370 nan 0.000 0.551 109 V N 2.407 122.312 119.914 -0.016 0.000 2.439 109 V HA 0.252 4.388 4.120 0.027 0.000 0.282 109 V C -2.053 174.003 176.094 -0.064 0.000 1.039 109 V CA -1.403 60.875 62.300 -0.036 0.000 0.913 109 V CB 1.402 33.194 31.823 -0.051 0.000 0.983 109 V HN 0.393 nan 8.190 nan 0.000 0.460 110 P HA 0.176 nan 4.420 nan 0.000 0.271 110 P C -0.637 176.592 177.300 -0.117 0.000 1.220 110 P CA 0.053 63.116 63.100 -0.062 0.000 0.768 110 P CB 1.154 32.844 31.700 -0.017 0.000 0.848 111 V N 3.321 123.105 119.914 -0.217 0.000 2.567 111 V HA 0.483 4.619 4.120 0.027 0.000 0.289 111 V C 0.740 176.766 176.094 -0.114 0.000 1.049 111 V CA -0.602 61.536 62.300 -0.271 0.000 0.969 111 V CB 1.238 32.667 31.823 -0.657 0.000 0.995 111 V HN 0.706 nan 8.190 nan 0.000 0.471 112 A N 4.663 127.462 122.820 -0.036 0.000 2.276 112 A HA 0.755 5.092 4.320 0.027 0.000 0.316 112 A C -0.674 176.970 177.584 0.100 0.000 1.229 112 A CA -0.433 51.641 52.037 0.062 0.000 0.851 112 A CB 0.971 20.028 19.000 0.094 0.000 1.165 112 A HN 0.663 nan 8.150 nan 0.000 0.513 113 V N 3.327 123.331 119.914 0.149 0.000 2.409 113 V HA 0.388 4.524 4.120 0.027 0.000 0.291 113 V C -0.113 176.107 176.094 0.211 0.000 1.020 113 V CA -0.590 61.816 62.300 0.178 0.000 0.848 113 V CB 1.480 33.373 31.823 0.117 0.000 0.990 113 V HN 0.936 nan 8.190 nan 0.000 0.430 114 E N 4.299 124.660 120.200 0.268 0.000 2.158 114 E HA 0.378 4.745 4.350 0.027 0.000 0.271 114 E C -1.037 175.620 176.600 0.095 0.000 0.911 114 E CA -0.455 56.043 56.400 0.162 0.000 0.767 114 E CB 1.966 31.755 29.700 0.150 0.000 1.120 114 E HN 0.823 nan 8.360 nan 0.000 0.405 115 E N 3.134 123.342 120.200 0.012 0.000 2.155 115 E HA 0.271 4.637 4.350 0.027 0.000 0.264 115 E C -0.932 175.613 176.600 -0.091 0.000 0.886 115 E CA -0.563 55.839 56.400 0.004 0.000 0.752 115 E CB 1.127 30.835 29.700 0.013 0.000 1.133 115 E HN 0.355 nan 8.360 nan 0.000 0.414 116 S N 3.137 118.811 115.700 -0.043 0.000 2.563 116 S HA -0.049 4.437 4.470 0.027 0.000 0.284 116 S C 0.525 175.081 174.600 -0.073 0.000 1.331 116 S CA -0.146 57.999 58.200 -0.092 0.000 1.047 116 S CB 0.187 63.428 63.200 0.070 0.000 0.859 116 S HN 0.496 nan 8.310 nan 0.000 0.514 117 Y N 1.744 122.061 120.300 0.030 0.000 2.224 117 Y HA -0.161 4.405 4.550 0.028 0.000 0.289 117 Y C 2.832 178.738 175.900 0.010 0.000 1.146 117 Y CA 1.274 59.383 58.100 0.015 0.000 1.182 117 Y CB -0.924 37.540 38.460 0.008 0.000 0.983 117 Y HN 0.772 nan 8.280 nan 0.000 0.524 118 S N -1.301 114.497 115.700 0.163 0.000 2.481 118 S HA 0.118 4.605 4.470 0.027 0.000 0.231 118 S C 2.020 176.635 174.600 0.024 0.000 0.996 118 S CA 0.665 58.913 58.200 0.080 0.000 0.942 118 S CB -0.586 62.651 63.200 0.062 0.000 0.768 118 S HN 0.654 nan 8.310 nan 0.000 0.520 119 G N 1.490 110.300 108.800 0.017 0.000 2.159 119 G HA2 -0.283 3.693 3.960 0.027 0.000 0.256 119 G HA3 -0.283 3.693 3.960 0.027 0.000 0.256 119 G C 0.727 175.578 174.900 -0.080 0.000 0.977 119 G CA 0.356 45.448 45.100 -0.014 0.000 0.652 119 G HN 0.504 nan 8.290 nan 0.000 0.531 120 N N -0.627 117.977 118.700 -0.161 0.000 2.333 120 N HA 0.169 4.925 4.740 0.027 0.000 0.178 120 N C 0.324 175.449 175.510 -0.642 0.000 1.018 120 N CA 0.978 53.764 53.050 -0.440 0.000 0.882 120 N CB 0.028 38.139 38.487 -0.627 0.000 0.984 120 N HN 0.610 nan 8.380 nan 0.000 0.434 121 Y N -0.703 119.624 120.300 0.044 0.000 2.553 121 Y HA 0.573 5.141 4.550 0.029 0.000 0.347 121 Y C -0.388 175.558 175.900 0.076 0.000 1.019 121 Y CA -0.905 57.235 58.100 0.066 0.000 1.032 121 Y CB 2.302 40.796 38.460 0.058 0.000 1.284 121 Y HN -0.309 nan 8.280 nan 0.000 0.466 122 I N 2.623 123.382 120.570 0.315 0.000 2.533 122 I HA 0.444 4.630 4.170 0.027 0.000 0.290 122 I C -1.365 174.951 176.117 0.330 0.000 1.056 122 I CA -1.020 60.434 61.300 0.257 0.000 1.057 122 I CB 2.051 40.175 38.000 0.205 0.000 1.240 122 I HN 0.261 nan 8.210 nan 0.000 0.423 123 V N 6.937 127.032 119.914 0.302 0.000 2.384 123 V HA 0.346 4.483 4.120 0.027 0.000 0.287 123 V C -0.092 176.224 176.094 0.369 0.000 1.020 123 V CA -0.704 61.811 62.300 0.359 0.000 0.850 123 V CB 1.937 33.987 31.823 0.378 0.000 0.987 123 V HN 0.377 nan 8.190 nan 0.000 0.436 124 V N 5.962 126.110 119.914 0.390 0.000 2.333 124 V HA 0.412 4.549 4.120 0.027 0.000 0.274 124 V C -0.569 175.700 176.094 0.293 0.000 1.028 124 V CA -0.325 62.169 62.300 0.325 0.000 0.851 124 V CB 1.054 33.107 31.823 0.383 0.000 1.000 124 V HN 0.707 nan 8.190 nan 0.000 0.456 125 F N 4.000 123.894 119.950 -0.094 0.000 2.449 125 F HA 0.530 5.062 4.527 0.008 0.000 0.342 125 F C -0.097 175.567 175.800 -0.228 0.000 1.127 125 F CA -0.716 57.117 58.000 -0.278 0.000 0.975 125 F CB 1.425 39.784 39.000 -1.070 0.000 1.146 125 F HN 0.437 nan 8.300 nan 0.000 0.444 126 D N 8.921 128.990 120.400 -0.552 0.000 2.443 126 D HA 0.259 4.916 4.640 0.027 0.000 0.221 126 D C -1.599 174.252 176.300 -0.748 0.000 1.097 126 D CA -2.430 51.300 54.000 -0.449 0.000 0.865 126 D CB 1.620 42.267 40.800 -0.255 0.000 1.034 126 D HN 0.248 nan 8.370 nan 0.000 0.511 127 P HA -0.149 nan 4.420 nan 0.000 0.214 127 P C 0.204 177.436 177.300 -0.113 0.000 1.163 127 P CA 1.017 63.950 63.100 -0.278 0.000 0.889 127 P CB 0.745 32.478 31.700 0.056 0.000 0.790 128 L N -0.441 120.735 121.223 -0.078 0.000 2.371 128 L HA 0.268 4.625 4.340 0.027 0.000 0.262 128 L C 0.864 177.706 176.870 -0.047 0.000 1.006 128 L CA -0.767 54.073 54.840 -0.001 0.000 0.818 128 L CB 2.121 44.200 42.059 0.033 0.000 1.354 128 L HN -0.181 nan 8.230 nan 0.000 0.415 129 D N -0.230 120.152 120.400 -0.030 0.000 2.336 129 D HA 0.215 4.872 4.640 0.027 0.000 0.229 129 D C 0.351 176.634 176.300 -0.029 0.000 1.061 129 D CA 0.189 54.155 54.000 -0.057 0.000 0.875 129 D CB 0.611 41.360 40.800 -0.084 0.000 0.904 129 D HN 0.581 nan 8.370 nan 0.000 0.525 130 G N -1.362 107.432 108.800 -0.010 0.000 2.451 130 G HA2 0.369 4.345 3.960 0.027 0.000 0.292 130 G HA3 0.369 4.345 3.960 0.027 0.000 0.292 130 G C -0.399 174.508 174.900 0.011 0.000 1.427 130 G CA -0.212 44.891 45.100 0.006 0.000 0.792 130 G HN 0.167 nan 8.290 nan 0.000 0.498 131 S N -1.639 114.072 115.700 0.017 0.000 2.730 131 S HA 0.510 4.996 4.470 0.027 0.000 0.244 131 S C 0.492 175.106 174.600 0.024 0.000 1.022 131 S CA 0.490 58.700 58.200 0.017 0.000 1.014 131 S CB 0.634 63.841 63.200 0.013 0.000 0.963 131 S HN 1.103 nan 8.310 nan 0.000 0.540 132 S N 1.230 116.948 115.700 0.030 0.000 2.451 132 S HA 0.451 4.938 4.470 0.027 0.000 0.301 132 S C 0.673 175.292 174.600 0.031 0.000 1.116 132 S CA -0.630 57.591 58.200 0.035 0.000 1.093 132 S CB 0.707 63.935 63.200 0.048 0.000 1.017 132 S HN 0.257 nan 8.310 nan 0.000 0.482 133 N N 3.279 121.995 118.700 0.028 0.000 2.166 133 N HA -0.081 4.675 4.740 0.027 0.000 0.186 133 N C 1.576 177.102 175.510 0.027 0.000 1.019 133 N CA 0.934 53.998 53.050 0.024 0.000 0.856 133 N CB -0.632 37.868 38.487 0.021 0.000 0.993 133 N HN 0.643 nan 8.380 nan 0.000 0.426 134 L N 1.513 122.755 121.223 0.031 0.000 2.012 134 L HA -0.134 4.222 4.340 0.027 0.000 0.210 134 L C 1.040 177.929 176.870 0.032 0.000 1.073 134 L CA 1.901 56.761 54.840 0.034 0.000 0.748 134 L CB -0.569 41.516 42.059 0.042 0.000 0.891 134 L HN 0.001 nan 8.230 nan 0.000 0.431 135 D N -0.265 120.156 120.400 0.036 0.000 2.348 135 D HA 0.014 4.670 4.640 0.027 0.000 0.216 135 D C 1.503 177.811 176.300 0.013 0.000 0.970 135 D CA 1.100 55.115 54.000 0.024 0.000 0.889 135 D CB 0.074 40.896 40.800 0.036 0.000 0.912 135 D HN 0.512 nan 8.370 nan 0.000 0.524 136 A N -0.104 122.729 122.820 0.022 0.000 2.535 136 A HA 0.545 4.882 4.320 0.027 0.000 0.273 136 A C 1.913 179.513 177.584 0.027 0.000 1.267 136 A CA 0.412 52.465 52.037 0.026 0.000 0.940 136 A CB 0.213 19.232 19.000 0.032 0.000 1.101 136 A HN 0.085 nan 8.150 nan 0.000 0.521 137 A N 0.018 122.851 122.820 0.022 0.000 1.940 137 A HA -0.007 4.329 4.320 0.027 0.000 0.219 137 A C 1.945 179.543 177.584 0.023 0.000 1.176 137 A CA 2.432 54.482 52.037 0.021 0.000 0.631 137 A CB -0.475 18.537 19.000 0.020 0.000 0.814 137 A HN 1.289 nan 8.150 nan 0.000 0.446 138 V N -4.414 115.514 119.914 0.023 0.000 3.539 138 V HA 0.398 4.535 4.120 0.027 0.000 0.262 138 V C 0.490 176.607 176.094 0.039 0.000 1.381 138 V CA 0.888 63.205 62.300 0.028 0.000 1.060 138 V CB -0.374 31.462 31.823 0.020 0.000 0.842 138 V HN 0.946 nan 8.190 nan 0.000 0.445 139 S N -1.155 114.567 115.700 0.037 0.000 2.588 139 S HA 0.777 5.263 4.470 0.027 0.000 0.269 139 S C -0.626 174.008 174.600 0.056 0.000 1.157 139 S CA 0.339 58.571 58.200 0.054 0.000 0.824 139 S CB 2.272 65.488 63.200 0.027 0.000 1.126 139 S HN 0.811 nan 8.310 nan 0.000 0.464 140 T N -0.620 113.993 114.554 0.099 0.000 2.653 140 T HA 0.842 5.208 4.350 0.027 0.000 0.306 140 T C -0.608 174.163 174.700 0.118 0.000 1.426 140 T CA 0.149 62.313 62.100 0.107 0.000 1.008 140 T CB 0.816 69.771 68.868 0.144 0.000 1.692 140 T HN 2.245 nan 8.240 nan 0.000 0.483 141 G N 0.433 109.305 108.800 0.120 0.000 2.368 141 G HA2 0.509 4.485 3.960 0.027 0.000 0.293 141 G HA3 0.509 4.485 3.960 0.027 0.000 0.293 141 G C -1.588 173.324 174.900 0.019 0.000 1.467 141 G CA -0.344 44.723 45.100 -0.055 0.000 0.804 141 G HN 0.786 nan 8.290 nan 0.000 0.535 142 S N -0.631 115.059 115.700 -0.016 0.000 2.509 142 S HA 0.784 5.270 4.470 0.027 0.000 0.297 142 S C -0.257 174.294 174.600 -0.082 0.000 1.118 142 S CA -0.441 57.711 58.200 -0.080 0.000 1.074 142 S CB 1.218 64.466 63.200 0.079 0.000 1.038 142 S HN 0.538 nan 8.310 nan 0.000 0.498 143 I N 3.320 123.751 120.570 -0.232 0.000 2.498 143 I HA 0.590 4.776 4.170 0.027 0.000 0.290 143 I C -1.077 174.991 176.117 -0.080 0.000 1.032 143 I CA -0.844 60.365 61.300 -0.151 0.000 1.073 143 I CB 1.539 39.428 38.000 -0.185 0.000 1.251 143 I HN 0.673 nan 8.210 nan 0.000 0.426 144 F N 2.857 122.786 119.950 -0.035 0.000 2.613 144 F HA 0.986 5.532 4.527 0.032 0.000 0.314 144 F C -0.324 175.518 175.800 0.069 0.000 1.075 144 F CA -1.028 57.016 58.000 0.074 0.000 0.945 144 F CB 1.730 40.894 39.000 0.274 0.000 1.310 144 F HN 0.418 nan 8.300 nan 0.000 0.467 145 G N 1.650 110.607 108.800 0.262 0.000 2.701 145 G HA2 0.667 4.643 3.960 0.027 0.000 0.300 145 G HA3 0.667 4.643 3.960 0.027 0.000 0.300 145 G C -1.963 172.987 174.900 0.084 0.000 1.410 145 G CA -0.941 44.182 45.100 0.038 0.000 1.014 145 G HN 0.795 nan 8.290 nan 0.000 0.509 146 I N 1.568 122.079 120.570 -0.099 0.000 2.389 146 I HA 0.393 4.579 4.170 0.027 0.000 0.288 146 I C -0.908 175.082 176.117 -0.212 0.000 0.999 146 I CA -0.753 60.548 61.300 0.002 0.000 1.129 146 I CB 1.509 39.559 38.000 0.083 0.000 1.288 146 I HN 0.397 nan 8.210 nan 0.000 0.444 147 Y N 3.005 123.393 120.300 0.146 0.000 2.567 147 Y HA 0.463 5.028 4.550 0.025 0.000 0.333 147 Y C 0.513 176.503 175.900 0.151 0.000 1.106 147 Y CA -0.863 57.300 58.100 0.104 0.000 1.157 147 Y CB 1.959 40.452 38.460 0.055 0.000 1.277 147 Y HN 0.393 nan 8.280 nan 0.000 0.490 148 S N 3.508 119.356 115.700 0.246 0.000 2.577 148 S HA 0.496 4.982 4.470 0.027 0.000 0.294 148 S C -2.852 171.792 174.600 0.074 0.000 1.161 148 S CA -1.703 56.562 58.200 0.108 0.000 1.143 148 S CB -0.066 63.170 63.200 0.061 0.000 0.991 148 S HN 0.304 nan 8.310 nan 0.000 0.475 149 P HA 0.414 nan 4.420 nan 0.000 0.276 149 P C -0.145 177.153 177.300 -0.004 0.000 1.244 149 P CA -0.503 62.609 63.100 0.021 0.000 0.801 149 P CB 0.524 32.233 31.700 0.016 0.000 1.006 150 N N -0.710 117.986 118.700 -0.006 0.000 2.373 150 N HA 0.054 4.810 4.740 0.027 0.000 0.181 150 N C -0.402 175.101 175.510 -0.011 0.000 1.082 150 N CA 0.380 53.424 53.050 -0.010 0.000 0.885 150 N CB 0.186 38.668 38.487 -0.007 0.000 0.977 150 N HN 0.481 nan 8.380 nan 0.000 0.462 151 D N -1.213 119.181 120.400 -0.010 0.000 2.732 151 D HA 0.454 5.110 4.640 0.027 0.000 0.292 151 D C -0.651 175.647 176.300 -0.003 0.000 1.135 151 D CA -0.465 53.530 54.000 -0.007 0.000 1.071 151 D CB 0.779 41.574 40.800 -0.008 0.000 1.457 151 D HN -0.018 nan 8.370 nan 0.000 0.547 152 E N -0.228 119.973 120.200 0.001 0.000 2.267 152 E HA 0.475 4.841 4.350 0.027 0.000 0.248 152 E C -0.005 176.601 176.600 0.010 0.000 0.899 152 E CA -0.677 55.728 56.400 0.008 0.000 0.764 152 E CB -0.161 29.546 29.700 0.012 0.000 1.227 152 E HN 0.598 nan 8.360 nan 0.000 0.421 153 c N 1.173 119.779 118.600 0.011 0.000 2.863 153 c HA 0.457 5.043 4.570 0.027 0.000 0.288 153 c C 2.189 176.291 174.090 0.019 0.000 1.289 153 c CA 0.771 57.107 56.329 0.012 0.000 1.720 153 c CB -1.072 41.442 42.510 0.008 0.000 2.153 153 c HN 1.055 nan 8.230 nan 0.000 0.497 154 L N 3.229 124.466 121.223 0.024 0.000 2.517 154 L HA 0.299 4.656 4.340 0.027 0.000 0.294 154 L C -0.746 176.143 176.870 0.031 0.000 1.264 154 L CA -0.197 54.660 54.840 0.028 0.000 0.839 154 L CB -1.570 40.506 42.059 0.029 0.000 1.098 154 L HN 0.432 nan 8.230 nan 0.000 0.525 163 D N -0.223 120.190 120.400 0.020 0.000 2.428 163 D HA 0.534 5.190 4.640 0.027 0.000 0.221 163 D C 0.434 176.750 176.300 0.026 0.000 1.123 163 D CA 0.600 54.614 54.000 0.023 0.000 0.869 163 D CB -0.512 40.301 40.800 0.022 0.000 1.032 163 D HN 0.921 nan 8.370 nan 0.000 0.506 164 N N 1.166 119.883 118.700 0.029 0.000 2.362 164 N HA 0.269 5.025 4.740 0.027 0.000 0.211 164 N C 0.766 176.298 175.510 0.037 0.000 1.170 164 N CA 0.058 53.128 53.050 0.034 0.000 0.828 164 N CB 0.187 38.696 38.487 0.037 0.000 1.034 164 N HN 0.479 nan 8.380 nan 0.000 0.475 165 T N 0.990 115.564 114.554 0.033 0.000 2.856 165 T HA 0.464 4.830 4.350 0.027 0.000 0.292 165 T C 0.395 175.115 174.700 0.034 0.000 0.980 165 T CA -0.281 61.839 62.100 0.034 0.000 1.091 165 T CB 0.967 69.854 68.868 0.031 0.000 0.936 165 T HN 0.312 nan 8.240 nan 0.000 0.503 166 L N 2.531 123.776 121.223 0.036 0.000 2.349 166 L HA 0.504 4.860 4.340 0.027 0.000 0.275 166 L C 1.301 178.193 176.870 0.036 0.000 1.115 166 L CA -0.638 54.223 54.840 0.035 0.000 0.820 166 L CB 0.446 42.526 42.059 0.035 0.000 1.135 166 L HN 0.721 nan 8.230 nan 0.000 0.445 167 G N 0.844 109.664 108.800 0.032 0.000 2.588 167 G HA2 0.240 4.216 3.960 0.027 0.000 0.281 167 G HA3 0.240 4.216 3.960 0.027 0.000 0.281 167 G C 0.803 175.723 174.900 0.033 0.000 1.236 167 G CA -0.280 44.839 45.100 0.031 0.000 0.969 167 G HN 0.666 nan 8.290 nan 0.000 0.504 168 T N 0.163 114.736 114.554 0.031 0.000 2.737 168 T HA -0.099 4.267 4.350 0.027 0.000 0.269 168 T C 2.688 177.402 174.700 0.024 0.000 1.040 168 T CA 2.433 64.551 62.100 0.031 0.000 1.142 168 T CB -0.390 68.494 68.868 0.027 0.000 0.861 168 T HN 0.761 nan 8.240 nan 0.000 0.456 169 E N 1.497 121.709 120.200 0.019 0.000 2.106 169 E HA -0.150 4.216 4.350 0.027 0.000 0.192 169 E C 1.884 178.492 176.600 0.013 0.000 0.984 169 E CA 1.400 57.809 56.400 0.014 0.000 0.806 169 E CB -0.706 29.002 29.700 0.013 0.000 0.750 169 E HN 0.713 nan 8.360 nan 0.000 0.458 170 E N -0.011 120.199 120.200 0.018 0.000 2.158 170 E HA -0.043 4.323 4.350 0.027 0.000 0.191 170 E C 2.331 178.941 176.600 0.016 0.000 0.982 170 E CA 1.035 57.445 56.400 0.017 0.000 0.823 170 E CB 0.081 29.794 29.700 0.023 0.000 0.766 170 E HN 0.622 nan 8.360 nan 0.000 0.468 171 Q N -0.323 119.490 119.800 0.021 0.000 2.083 171 Q HA -0.094 4.263 4.340 0.027 0.000 0.198 171 Q C 2.522 178.525 176.000 0.005 0.000 0.969 171 Q CA 1.603 57.418 55.803 0.020 0.000 0.838 171 Q CB -0.105 28.656 28.738 0.039 0.000 0.900 171 Q HN 0.256 nan 8.270 nan 0.000 0.436 172 R N 0.253 120.757 120.500 0.007 0.000 2.189 172 R HA -0.086 4.270 4.340 0.027 0.000 0.223 172 R C 2.030 178.321 176.300 -0.015 0.000 1.092 172 R CA 1.416 57.514 56.100 -0.003 0.000 0.989 172 R CB -1.764 28.537 30.300 0.003 0.000 0.876 172 R HN 0.435 nan 8.270 nan 0.000 0.457 173 c N -0.424 118.169 118.600 -0.011 0.000 2.500 173 c HA 0.172 4.759 4.570 0.027 0.000 0.279 173 c C 2.481 176.550 174.090 -0.034 0.000 1.288 173 c CA 0.724 57.043 56.329 -0.017 0.000 1.710 173 c CB -0.832 41.674 42.510 -0.007 0.000 2.052 173 c HN 0.690 nan 8.230 nan 0.000 0.488 174 I N 0.804 121.354 120.570 -0.033 0.000 2.163 174 I HA -0.171 4.015 4.170 0.027 0.000 0.243 174 I C 2.483 178.533 176.117 -0.111 0.000 1.085 174 I CA 1.572 62.836 61.300 -0.060 0.000 1.347 174 I CB -0.573 37.411 38.000 -0.026 0.000 1.044 174 I HN 0.181 nan 8.210 nan 0.000 0.408 175 V N 1.372 121.229 119.914 -0.095 0.000 2.392 175 V HA -0.272 3.865 4.120 0.027 0.000 0.249 175 V C 1.969 177.992 176.094 -0.118 0.000 1.059 175 V CA 1.910 64.136 62.300 -0.123 0.000 1.051 175 V CB -0.773 30.996 31.823 -0.090 0.000 0.658 175 V HN 0.485 nan 8.190 nan 0.000 0.455 176 N N -0.697 117.952 118.700 -0.085 0.000 2.395 176 N HA 0.003 4.759 4.740 0.027 0.000 0.175 176 N C 1.618 177.082 175.510 -0.077 0.000 1.029 176 N CA 0.711 53.719 53.050 -0.069 0.000 0.897 176 N CB 0.294 38.754 38.487 -0.044 0.000 0.991 176 N HN 0.343 nan 8.380 nan 0.000 0.441 177 V N 0.609 120.468 119.914 -0.091 0.000 2.535 177 V HA -0.027 4.110 4.120 0.027 0.000 0.246 177 V C 0.632 176.638 176.094 -0.147 0.000 1.045 177 V CA 0.745 62.993 62.300 -0.088 0.000 1.058 177 V CB 0.041 31.825 31.823 -0.066 0.000 0.689 177 V HN 0.226 nan 8.190 nan 0.000 0.461 178 C N 2.022 121.153 119.300 -0.281 0.000 2.225 178 C HA 0.666 5.142 4.460 0.027 0.000 0.328 178 C C 0.648 175.401 174.990 -0.396 0.000 1.187 178 C CA -0.663 57.996 59.018 -0.598 0.000 1.665 178 C CB -0.822 26.276 27.740 -1.071 0.000 2.253 178 C HN 0.593 nan 8.230 nan 0.000 0.497 179 Q N 5.388 125.095 119.800 -0.155 0.000 2.413 179 Q HA 0.399 4.755 4.340 0.027 0.000 0.258 179 Q C -1.751 174.318 176.000 0.115 0.000 1.037 179 Q CA -1.451 54.334 55.803 -0.030 0.000 0.764 179 Q CB 0.718 29.447 28.738 -0.015 0.000 1.217 179 Q HN 0.644 nan 8.270 nan 0.000 0.490 180 P HA -0.178 nan 4.420 nan 0.000 0.219 180 P C 1.369 178.674 177.300 0.009 0.000 1.146 180 P CA 1.760 64.945 63.100 0.143 0.000 0.808 180 P CB 0.001 31.756 31.700 0.092 0.000 0.779 181 G N 0.323 109.133 108.800 0.016 0.000 2.421 181 G HA2 -0.168 3.809 3.960 0.027 0.000 0.217 181 G HA3 -0.168 3.809 3.960 0.027 0.000 0.217 181 G C 1.635 176.535 174.900 0.001 0.000 1.143 181 G CA 1.240 46.344 45.100 0.006 0.000 0.784 181 G HN 0.495 nan 8.290 nan 0.000 0.541 182 S N 0.303 116.008 115.700 0.009 0.000 2.665 182 S HA 0.010 4.497 4.470 0.027 0.000 0.240 182 S C 1.343 175.950 174.600 0.012 0.000 1.081 182 S CA 0.553 58.759 58.200 0.009 0.000 0.887 182 S CB -0.057 63.152 63.200 0.015 0.000 0.805 182 S HN 0.386 nan 8.310 nan 0.000 0.486 183 N N 1.206 119.936 118.700 0.050 0.000 2.275 183 N HA 0.280 5.036 4.740 0.027 0.000 0.236 183 N C -0.507 175.037 175.510 0.058 0.000 1.154 183 N CA -0.496 52.600 53.050 0.077 0.000 0.866 183 N CB -0.036 38.521 38.487 0.116 0.000 1.093 183 N HN 0.388 nan 8.380 nan 0.000 0.515 184 L N 1.084 122.227 121.223 -0.134 0.000 2.295 184 L HA 0.371 4.727 4.340 0.027 0.000 0.288 184 L C 0.672 177.259 176.870 -0.473 0.000 1.079 184 L CA -0.163 54.370 54.840 -0.513 0.000 0.830 184 L CB 0.233 41.890 42.059 -0.670 0.000 1.200 184 L HN 0.165 nan 8.230 nan 0.000 0.438 185 L N 4.494 125.550 121.223 -0.279 0.000 2.102 185 L HA 0.354 4.711 4.340 0.027 0.000 0.202 185 L C 0.907 177.781 176.870 0.007 0.000 1.076 185 L CA 0.734 55.525 54.840 -0.082 0.000 0.761 185 L CB -0.332 41.761 42.059 0.056 0.000 0.921 185 L HN 0.762 nan 8.230 nan 0.000 0.444 186 A N -0.806 122.007 122.820 -0.011 0.000 2.556 186 A HA 0.863 5.200 4.320 0.027 0.000 0.294 186 A C -1.357 176.290 177.584 0.105 0.000 1.091 186 A CA 0.017 52.156 52.037 0.170 0.000 0.704 186 A CB 1.686 20.794 19.000 0.180 0.000 1.300 186 A HN 0.085 nan 8.150 nan 0.000 0.406 187 A N -0.435 122.475 122.820 0.149 0.000 2.612 187 A HA 1.001 5.337 4.320 0.027 0.000 0.293 187 A C -0.183 177.155 177.584 -0.410 0.000 1.075 187 A CA 0.028 51.994 52.037 -0.118 0.000 0.680 187 A CB 1.245 20.301 19.000 0.093 0.000 1.279 187 A HN 2.689 nan 8.150 nan 0.000 0.411 188 G N -1.097 107.109 108.800 -0.990 0.000 2.342 188 G HA2 0.703 4.679 3.960 0.027 0.000 0.297 188 G HA3 0.703 4.679 3.960 0.027 0.000 0.297 188 G C -1.453 172.861 174.900 -0.976 0.000 1.313 188 G CA 0.318 44.833 45.100 -0.975 0.000 0.830 188 G HN 2.217 nan 8.290 nan 0.000 0.506 189 Y N -2.916 117.014 120.300 -0.617 0.000 2.638 189 Y HA 0.758 5.321 4.550 0.022 0.000 0.335 189 Y C -0.906 174.848 175.900 -0.243 0.000 1.155 189 Y CA -1.654 56.252 58.100 -0.323 0.000 1.046 189 Y CB 1.383 39.695 38.460 -0.245 0.000 1.303 189 Y HN 0.936 nan 8.280 nan 0.000 0.460 190 C N 4.633 123.992 119.300 0.099 0.000 2.346 190 C HA 0.656 5.132 4.460 0.027 0.000 0.326 190 C C -0.477 174.327 174.990 -0.310 0.000 1.224 190 C CA -0.665 58.339 59.018 -0.023 0.000 1.408 190 C CB 0.038 27.884 27.740 0.177 0.000 2.089 190 C HN 0.973 nan 8.230 nan 0.000 0.456 191 M N 5.900 125.382 119.600 -0.196 0.000 2.188 191 M HA 0.467 4.964 4.480 0.027 0.000 0.357 191 M C -1.612 174.482 176.300 -0.344 0.000 1.204 191 M CA -0.065 55.065 55.300 -0.283 0.000 1.095 191 M CB 0.707 33.214 32.600 -0.155 0.000 1.604 191 M HN 0.747 nan 8.290 nan 0.000 0.464 192 Y N 4.086 124.436 120.300 0.083 0.000 2.478 192 Y HA 0.457 5.044 4.550 0.063 0.000 0.329 192 Y C 0.301 176.227 175.900 0.043 0.000 0.967 192 Y CA -0.512 57.634 58.100 0.075 0.000 1.255 192 Y CB 0.569 39.075 38.460 0.077 0.000 1.103 192 Y HN 0.777 nan 8.280 nan 0.000 0.497 193 S N -0.612 115.176 115.700 0.146 0.000 3.629 193 S HA 0.244 4.731 4.470 0.027 0.000 0.319 193 S C 1.060 175.709 174.600 0.082 0.000 1.149 193 S CA -0.059 58.197 58.200 0.093 0.000 1.099 193 S CB 0.354 63.586 63.200 0.054 0.000 1.433 193 S HN 0.372 nan 8.310 nan 0.000 0.736 194 S N 0.131 115.868 115.700 0.062 0.000 2.500 194 S HA 0.195 4.681 4.470 0.027 0.000 0.239 194 S C 0.657 175.291 174.600 0.056 0.000 0.989 194 S CA 0.807 59.038 58.200 0.053 0.000 0.951 194 S CB -0.518 62.709 63.200 0.046 0.000 0.759 194 S HN 0.806 nan 8.310 nan 0.000 0.523 195 S N -0.492 115.248 115.700 0.066 0.000 2.546 195 S HA 0.602 5.088 4.470 0.027 0.000 0.274 195 S C -1.211 173.444 174.600 0.091 0.000 1.121 195 S CA -0.708 57.535 58.200 0.071 0.000 0.887 195 S CB 1.935 65.176 63.200 0.068 0.000 1.094 195 S HN 0.129 nan 8.310 nan 0.000 0.474 196 V N 5.442 125.430 119.914 0.123 0.000 2.333 196 V HA 0.502 4.638 4.120 0.027 0.000 0.274 196 V C -0.667 175.572 176.094 0.241 0.000 1.028 196 V CA -0.536 61.881 62.300 0.194 0.000 0.851 196 V CB 0.859 32.831 31.823 0.248 0.000 1.000 196 V HN 0.652 nan 8.190 nan 0.000 0.456 197 I N 5.279 125.936 120.570 0.145 0.000 2.378 197 I HA 0.425 4.611 4.170 0.027 0.000 0.291 197 I C -0.567 175.614 176.117 0.107 0.000 0.992 197 I CA -0.658 60.719 61.300 0.128 0.000 1.154 197 I CB 1.583 39.528 38.000 -0.092 0.000 1.315 197 I HN 0.484 nan 8.210 nan 0.000 0.448 198 F N 6.875 126.798 119.950 -0.045 0.000 2.388 198 F HA 0.543 5.083 4.527 0.021 0.000 0.358 198 F C -0.477 175.208 175.800 -0.191 0.000 1.122 198 F CA -0.523 57.328 58.000 -0.249 0.000 1.056 198 F CB 1.210 39.774 39.000 -0.727 0.000 1.155 198 F HN 0.117 nan 8.300 nan 0.000 0.461 199 V N 7.529 126.995 119.914 -0.747 0.000 2.417 199 V HA 0.556 4.692 4.120 0.027 0.000 0.291 199 V C -0.893 174.798 176.094 -0.672 0.000 1.024 199 V CA -0.705 61.192 62.300 -0.672 0.000 0.861 199 V CB 1.481 32.685 31.823 -1.032 0.000 0.985 199 V HN 0.666 nan 8.190 nan 0.000 0.436 200 L N 4.308 125.360 121.223 -0.284 0.000 2.409 200 L HA 0.886 5.242 4.340 0.027 0.000 0.262 200 L C -0.563 176.340 176.870 0.055 0.000 0.992 200 L CA 0.162 54.923 54.840 -0.131 0.000 0.817 200 L CB 2.616 44.703 42.059 0.047 0.000 1.350 200 L HN 0.680 nan 8.230 nan 0.000 0.411 201 T N 4.583 119.185 114.554 0.079 0.000 3.011 201 T HA 0.489 4.856 4.350 0.027 0.000 0.303 201 T C 0.211 175.048 174.700 0.228 0.000 0.997 201 T CA -0.379 61.804 62.100 0.137 0.000 1.007 201 T CB 0.510 69.321 68.868 -0.095 0.000 1.017 201 T HN 0.629 nan 8.240 nan 0.000 0.443 202 I N 2.162 122.906 120.570 0.290 0.000 3.889 202 I HA 0.629 4.815 4.170 0.027 0.000 0.332 202 I C 1.264 177.532 176.117 0.253 0.000 1.493 202 I CA -0.242 61.217 61.300 0.266 0.000 1.158 202 I CB -0.062 38.071 38.000 0.222 0.000 1.117 202 I HN 0.842 nan 8.210 nan 0.000 0.411 203 G N 2.059 111.017 108.800 0.264 0.000 2.201 203 G HA2 -0.227 3.749 3.960 0.027 0.000 0.212 203 G HA3 -0.227 3.749 3.960 0.027 0.000 0.212 203 G C 0.292 175.286 174.900 0.156 0.000 0.994 203 G CA -0.249 45.005 45.100 0.257 0.000 0.644 203 G HN 0.463 nan 8.290 nan 0.000 0.508 204 K N 0.638 121.144 120.400 0.177 0.000 3.271 204 K HA 0.540 4.876 4.320 0.027 0.000 0.192 204 K C 0.485 177.233 176.600 0.247 0.000 1.108 204 K CA 0.114 56.508 56.287 0.178 0.000 0.902 204 K CB 1.104 33.709 32.500 0.175 0.000 0.889 204 K HN 1.488 nan 8.250 nan 0.000 0.520 205 G N -0.018 108.858 108.800 0.127 0.000 2.570 205 G HA2 -0.156 3.820 3.960 0.027 0.000 0.686 205 G HA3 -0.156 3.820 3.960 0.027 0.000 0.686 205 G C -1.141 173.768 174.900 0.015 0.000 1.257 205 G CA -1.165 43.949 45.100 0.024 0.000 0.846 205 G HN 0.027 nan 8.290 nan 0.000 0.627 206 V N 0.670 120.438 119.914 -0.243 0.000 2.435 206 V HA 0.770 4.906 4.120 0.027 0.000 0.290 206 V C -0.316 175.470 176.094 -0.512 0.000 1.030 206 V CA -0.411 61.758 62.300 -0.218 0.000 0.881 206 V CB 1.263 32.955 31.823 -0.220 0.000 0.983 206 V HN 0.624 nan 8.190 nan 0.000 0.445 207 F N 2.934 122.758 119.950 -0.209 0.000 2.520 207 F HA 0.646 5.188 4.527 0.026 0.000 0.322 207 F C -0.055 175.486 175.800 -0.430 0.000 1.103 207 F CA -0.864 56.905 58.000 -0.386 0.000 0.926 207 F CB 2.085 40.736 39.000 -0.580 0.000 1.154 207 F HN 0.152 nan 8.300 nan 0.000 0.453 208 V N 4.044 123.713 119.914 -0.409 0.000 2.398 208 V HA 0.433 4.569 4.120 0.027 0.000 0.286 208 V C -0.766 175.051 176.094 -0.463 0.000 1.026 208 V CA -0.847 61.271 62.300 -0.302 0.000 0.868 208 V CB 1.152 32.863 31.823 -0.186 0.000 0.982 208 V HN 0.489 nan 8.190 nan 0.000 0.443 209 F N 1.660 121.615 119.950 0.008 0.000 2.507 209 F HA 0.570 5.115 4.527 0.030 0.000 0.325 209 F C 0.595 176.543 175.800 0.246 0.000 1.116 209 F CA -0.501 57.562 58.000 0.105 0.000 0.930 209 F CB 2.185 41.236 39.000 0.085 0.000 1.146 209 F HN 0.321 nan 8.300 nan 0.000 0.447 210 T N 4.498 119.284 114.554 0.386 0.000 2.794 210 T HA 0.381 4.747 4.350 0.027 0.000 0.280 210 T C -0.688 174.186 174.700 0.290 0.000 0.987 210 T CA -0.485 61.801 62.100 0.311 0.000 0.993 210 T CB 1.215 70.177 68.868 0.157 0.000 0.939 210 T HN 0.378 nan 8.240 nan 0.000 0.449 211 L N 3.637 124.958 121.223 0.163 0.000 2.410 211 L HA 0.295 4.652 4.340 0.027 0.000 0.273 211 L C 0.111 176.917 176.870 -0.108 0.000 1.144 211 L CA -0.008 54.691 54.840 -0.234 0.000 0.863 211 L CB 0.363 42.150 42.059 -0.453 0.000 1.140 211 L HN 0.490 nan 8.230 nan 0.000 0.463 212 D N 6.925 127.258 120.400 -0.111 0.000 2.380 212 D HA 0.229 4.886 4.640 0.027 0.000 0.230 212 D C -1.838 174.378 176.300 -0.139 0.000 1.154 212 D CA -1.820 52.140 54.000 -0.067 0.000 0.859 212 D CB 1.851 42.671 40.800 0.033 0.000 1.045 212 D HN 0.404 nan 8.370 nan 0.000 0.495 213 P HA -0.115 nan 4.420 nan 0.000 0.217 213 P C 1.715 178.890 177.300 -0.207 0.000 1.148 213 P CA 0.790 63.803 63.100 -0.145 0.000 0.828 213 P CB 0.409 32.044 31.700 -0.109 0.000 0.783 214 L N -2.386 118.630 121.223 -0.344 0.000 1.976 214 L HA -0.171 4.185 4.340 0.027 0.000 0.209 214 L C 1.933 178.432 176.870 -0.618 0.000 1.071 214 L CA 1.816 56.279 54.840 -0.628 0.000 0.746 214 L CB -0.927 40.428 42.059 -1.172 0.000 0.890 214 L HN 0.046 nan 8.230 nan 0.000 0.432 215 Y N -0.875 119.401 120.300 -0.039 0.000 2.458 215 Y HA 0.317 4.883 4.550 0.027 0.000 0.256 215 Y C 1.553 177.417 175.900 -0.060 0.000 1.159 215 Y CA 0.035 58.111 58.100 -0.039 0.000 1.261 215 Y CB 0.211 38.657 38.460 -0.025 0.000 1.119 215 Y HN 0.278 nan 8.280 nan 0.000 0.524 216 G N 1.256 110.042 108.800 -0.024 0.000 2.305 216 G HA2 -0.261 3.716 3.960 0.027 0.000 0.287 216 G HA3 -0.261 3.716 3.960 0.027 0.000 0.287 216 G C -0.289 174.547 174.900 -0.107 0.000 1.036 216 G CA 0.284 45.334 45.100 -0.083 0.000 0.887 216 G HN 0.418 nan 8.290 nan 0.000 0.505 217 E N -1.329 118.811 120.200 -0.099 0.000 2.340 217 E HA 0.501 4.867 4.350 0.027 0.000 0.273 217 E C -0.765 175.762 176.600 -0.122 0.000 0.891 217 E CA -0.974 55.376 56.400 -0.083 0.000 0.757 217 E CB 1.308 31.029 29.700 0.036 0.000 1.231 217 E HN 0.045 nan 8.360 nan 0.000 0.439 218 F N 1.212 121.162 119.950 -0.000 0.000 2.438 218 F HA 0.167 4.702 4.527 0.013 0.000 0.356 218 F C 0.352 176.243 175.800 0.152 0.000 1.099 218 F CA -0.294 57.732 58.000 0.043 0.000 1.185 218 F CB 0.817 39.754 39.000 -0.105 0.000 1.115 218 F HN 0.033 nan 8.300 nan 0.000 0.526 219 V N 5.463 125.610 119.914 0.388 0.000 2.459 219 V HA 0.245 4.382 4.120 0.027 0.000 0.295 219 V C -0.354 175.922 176.094 0.302 0.000 1.029 219 V CA -1.075 61.412 62.300 0.310 0.000 0.874 219 V CB 1.750 33.682 31.823 0.182 0.000 0.985 219 V HN 0.486 nan 8.190 nan 0.000 0.438 220 L N 5.381 126.733 121.223 0.215 0.000 2.500 220 L HA 0.259 4.616 4.340 0.027 0.000 0.272 220 L C 1.238 178.026 176.870 -0.136 0.000 1.149 220 L CA 1.275 55.983 54.840 -0.220 0.000 0.897 220 L CB 0.974 42.907 42.059 -0.209 0.000 1.178 220 L HN 0.922 nan 8.230 nan 0.000 0.473 221 T N 1.055 115.493 114.554 -0.193 0.000 3.003 221 T HA 0.242 4.608 4.350 0.027 0.000 0.261 221 T C 0.438 175.056 174.700 -0.136 0.000 1.003 221 T CA -0.024 62.015 62.100 -0.101 0.000 0.917 221 T CB 0.019 68.866 68.868 -0.034 0.000 1.084 221 T HN 0.581 nan 8.240 nan 0.000 0.522 222 Q N 0.415 120.080 119.800 -0.226 0.000 2.313 222 Q HA 0.378 4.734 4.340 0.027 0.000 0.260 222 Q C -2.019 173.798 176.000 -0.305 0.000 0.972 222 Q CA -0.414 55.254 55.803 -0.225 0.000 0.886 222 Q CB 1.911 30.521 28.738 -0.214 0.000 1.373 222 Q HN 0.399 nan 8.270 nan 0.000 0.416 223 E N 2.557 122.598 120.200 -0.266 0.000 2.202 223 E HA 0.356 4.722 4.350 0.027 0.000 0.272 223 E C -0.619 175.646 176.600 -0.559 0.000 0.951 223 E CA -0.934 55.224 56.400 -0.404 0.000 0.813 223 E CB 1.002 30.679 29.700 -0.038 0.000 1.151 223 E HN 0.630 nan 8.360 nan 0.000 0.398 224 N N 1.771 119.873 118.700 -0.996 0.000 2.686 224 N HA -0.224 4.533 4.740 0.027 0.000 0.261 224 N C -0.624 174.649 175.510 -0.395 0.000 1.001 224 N CA 0.530 53.213 53.050 -0.611 0.000 0.764 224 N CB -0.838 37.462 38.487 -0.312 0.000 0.898 224 N HN 0.523 nan 8.380 nan 0.000 0.544 225 L N 0.691 121.663 121.223 -0.417 0.000 2.490 225 L HA -0.035 4.321 4.340 0.027 0.000 0.274 225 L C 0.333 177.061 176.870 -0.237 0.000 1.201 225 L CA 0.485 55.145 54.840 -0.299 0.000 0.869 225 L CB 0.442 42.321 42.059 -0.300 0.000 1.123 225 L HN 0.116 nan 8.230 nan 0.000 0.484 226 Q N 6.235 125.916 119.800 -0.198 0.000 2.325 226 Q HA 0.340 4.696 4.340 0.027 0.000 0.270 226 Q C -0.571 175.336 176.000 -0.155 0.000 1.020 226 Q CA -0.506 55.203 55.803 -0.156 0.000 0.785 226 Q CB 2.492 31.156 28.738 -0.122 0.000 1.259 226 Q HN 0.704 nan 8.270 nan 0.000 0.452 227 I N 3.969 124.452 120.570 -0.144 0.000 2.496 227 I HA 0.182 4.368 4.170 0.027 0.000 0.285 227 I C -2.039 174.023 176.117 -0.092 0.000 1.080 227 I CA -1.615 59.600 61.300 -0.141 0.000 1.404 227 I CB 1.090 39.008 38.000 -0.136 0.000 1.403 227 I HN 0.283 nan 8.210 nan 0.000 0.539 228 P HA 0.021 nan 4.420 nan 0.000 0.266 228 P C 0.323 177.609 177.300 -0.022 0.000 1.193 228 P CA 0.256 63.328 63.100 -0.048 0.000 0.770 228 P CB 0.517 32.195 31.700 -0.037 0.000 0.836 229 K N 0.748 121.140 120.400 -0.012 0.000 2.209 229 K HA -0.007 4.329 4.320 0.027 0.000 0.204 229 K C 1.064 177.679 176.600 0.025 0.000 1.048 229 K CA 1.908 58.199 56.287 0.006 0.000 0.940 229 K CB -0.719 31.784 32.500 0.005 0.000 0.729 229 K HN 0.743 nan 8.250 nan 0.000 0.451 230 S N -2.986 112.727 115.700 0.022 0.000 2.579 230 S HA 0.703 5.189 4.470 0.027 0.000 0.272 230 S C -0.171 174.441 174.600 0.019 0.000 1.141 230 S CA -0.267 57.956 58.200 0.039 0.000 0.843 230 S CB 1.904 65.126 63.200 0.036 0.000 1.122 230 S HN 1.030 nan 8.310 nan 0.000 0.468 231 G N -0.400 108.414 108.800 0.022 0.000 2.659 231 G HA2 0.569 4.545 3.960 0.027 0.000 0.291 231 G HA3 0.569 4.545 3.960 0.027 0.000 0.291 231 G C -0.546 174.276 174.900 -0.130 0.000 1.379 231 G CA -0.347 44.740 45.100 -0.022 0.000 1.254 231 G HN 1.055 nan 8.290 nan 0.000 0.590 232 K N 2.066 122.268 120.400 -0.330 0.000 3.006 232 K HA 0.665 5.001 4.320 0.027 0.000 0.265 232 K C 0.113 176.459 176.600 -0.422 0.000 1.279 232 K CA 0.038 55.809 56.287 -0.860 0.000 1.229 232 K CB -0.729 31.363 32.500 -0.680 0.000 1.555 232 K HN 0.593 nan 8.250 nan 0.000 0.300 233 I N 0.566 121.124 120.570 -0.019 0.000 2.607 233 I HA 0.445 4.631 4.170 0.027 0.000 0.290 233 I C -0.846 175.560 176.117 0.482 0.000 1.129 233 I CA -1.730 59.704 61.300 0.223 0.000 1.042 233 I CB 2.277 40.341 38.000 0.107 0.000 1.242 233 I HN 0.524 nan 8.210 nan 0.000 0.421 234 Y N 2.690 123.205 120.300 0.359 0.000 2.462 234 Y HA 0.762 5.328 4.550 0.028 0.000 0.346 234 Y C -0.627 175.508 175.900 0.391 0.000 0.976 234 Y CA -1.029 57.318 58.100 0.410 0.000 1.044 234 Y CB 1.954 40.642 38.460 0.380 0.000 1.230 234 Y HN 0.398 nan 8.280 nan 0.000 0.455 235 S N 4.692 120.647 115.700 0.425 0.000 2.622 235 S HA 0.684 5.170 4.470 0.027 0.000 0.283 235 S C -1.709 172.964 174.600 0.121 0.000 1.197 235 S CA -0.424 57.973 58.200 0.327 0.000 1.146 235 S CB -0.575 62.887 63.200 0.436 0.000 1.007 235 S HN 0.554 nan 8.310 nan 0.000 0.478 236 F N 2.416 122.351 119.950 -0.025 0.000 2.613 236 F HA 0.449 4.994 4.527 0.029 0.000 0.310 236 F C 0.127 175.519 175.800 -0.680 0.000 1.085 236 F CA -1.163 56.669 58.000 -0.280 0.000 0.945 236 F CB 1.388 40.424 39.000 0.060 0.000 1.298 236 F HN 0.379 nan 8.300 nan 0.000 0.455 237 N N 1.719 120.058 118.700 -0.602 0.000 2.719 237 N HA 0.081 4.837 4.740 0.027 0.000 0.243 237 N C 0.405 175.877 175.510 -0.063 0.000 1.104 237 N CA 0.239 52.957 53.050 -0.554 0.000 0.981 237 N CB 0.178 38.381 38.487 -0.474 0.000 1.290 237 N HN 0.655 nan 8.380 nan 0.000 0.513 238 E N 1.332 121.528 120.200 -0.007 0.000 2.515 238 E HA -0.072 4.295 4.350 0.027 0.000 0.201 238 E C 1.327 177.797 176.600 -0.216 0.000 1.071 238 E CA 0.328 56.698 56.400 -0.051 0.000 0.880 238 E CB 0.128 29.851 29.700 0.039 0.000 0.828 238 E HN 0.734 nan 8.360 nan 0.000 0.540 239 G N 1.232 109.922 108.800 -0.182 0.000 2.471 239 G HA2 -0.230 3.747 3.960 0.027 0.000 0.219 239 G HA3 -0.230 3.747 3.960 0.027 0.000 0.219 239 G C 1.150 175.898 174.900 -0.253 0.000 1.125 239 G CA 0.307 45.310 45.100 -0.161 0.000 0.775 239 G HN 0.251 nan 8.290 nan 0.000 0.548 240 N N -0.812 117.630 118.700 -0.430 0.000 2.314 240 N HA 0.098 4.855 4.740 0.027 0.000 0.200 240 N C 1.218 176.014 175.510 -1.190 0.000 1.135 240 N CA -0.451 52.229 53.050 -0.617 0.000 0.835 240 N CB 0.001 38.209 38.487 -0.464 0.000 0.989 240 N HN 0.351 nan 8.380 nan 0.000 0.478 241 Y N 2.052 121.638 120.300 -1.190 0.000 2.102 241 Y HA -0.267 4.298 4.550 0.027 0.000 0.280 241 Y C 1.591 177.172 175.900 -0.531 0.000 1.178 241 Y CA 1.728 59.213 58.100 -1.026 0.000 1.146 241 Y CB 0.105 38.278 38.460 -0.478 0.000 0.968 241 Y HN -0.088 nan 8.280 nan 0.000 0.504 242 K N -0.058 120.131 120.400 -0.351 0.000 2.525 242 K HA 0.043 4.379 4.320 0.027 0.000 0.192 242 K C 1.171 177.635 176.600 -0.228 0.000 1.029 242 K CA 0.499 56.626 56.287 -0.266 0.000 1.029 242 K CB -0.046 32.398 32.500 -0.094 0.000 0.814 242 K HN 0.408 nan 8.250 nan 0.000 0.503 243 L N -0.423 120.621 121.223 -0.299 0.000 2.640 243 L HA 0.162 4.518 4.340 0.027 0.000 0.230 243 L C 0.221 177.102 176.870 0.017 0.000 1.123 243 L CA -0.432 54.324 54.840 -0.139 0.000 0.900 243 L CB 0.083 42.066 42.059 -0.127 0.000 1.146 243 L HN 0.112 nan 8.230 nan 0.000 0.484 244 W N 0.926 122.159 121.300 -0.111 0.000 2.332 244 W HA 0.266 4.941 4.660 0.026 0.000 0.351 244 W C 0.349 176.802 176.519 -0.109 0.000 1.195 244 W CA -1.297 55.991 57.345 -0.094 0.000 1.334 244 W CB 0.292 29.679 29.460 -0.121 0.000 1.206 244 W HN -0.145 nan 8.180 nan 0.000 0.637 245 D N 0.792 121.302 120.400 0.184 0.000 2.357 245 D HA -0.019 4.638 4.640 0.027 0.000 0.242 245 D C 1.341 177.668 176.300 0.045 0.000 1.153 245 D CA 0.013 54.062 54.000 0.081 0.000 0.918 245 D CB 0.765 41.607 40.800 0.070 0.000 1.181 245 D HN 0.246 nan 8.370 nan 0.000 0.435 246 E N 0.776 120.989 120.200 0.021 0.000 2.265 246 E HA -0.152 4.215 4.350 0.027 0.000 0.196 246 E C 1.249 177.872 176.600 0.038 0.000 0.996 246 E CA 0.690 57.097 56.400 0.012 0.000 0.832 246 E CB -0.133 29.575 29.700 0.013 0.000 0.756 246 E HN 0.448 nan 8.360 nan 0.000 0.491 247 N N 0.561 119.286 118.700 0.043 0.000 2.013 247 N HA -0.183 4.574 4.740 0.027 0.000 0.195 247 N C 1.817 177.363 175.510 0.059 0.000 1.051 247 N CA 0.959 54.043 53.050 0.057 0.000 0.851 247 N CB -0.196 38.307 38.487 0.027 0.000 1.044 247 N HN 0.004 nan 8.380 nan 0.000 0.422 248 L N 1.833 123.055 121.223 -0.002 0.000 2.046 248 L HA -0.114 4.242 4.340 0.027 0.000 0.208 248 L C 1.745 178.626 176.870 0.017 0.000 1.077 248 L CA 1.702 56.506 54.840 -0.060 0.000 0.747 248 L CB -0.401 41.556 42.059 -0.171 0.000 0.896 248 L HN 0.079 nan 8.230 nan 0.000 0.432 249 K N -0.854 119.583 120.400 0.061 0.000 2.063 249 K HA -0.209 4.127 4.320 0.027 0.000 0.208 249 K C 2.192 178.862 176.600 0.116 0.000 1.048 249 K CA 1.143 57.483 56.287 0.089 0.000 0.928 249 K CB -0.182 32.248 32.500 -0.118 0.000 0.713 249 K HN 0.125 nan 8.250 nan 0.000 0.442 250 K N 0.685 121.135 120.400 0.083 0.000 2.057 250 K HA -0.164 4.172 4.320 0.027 0.000 0.207 250 K C 2.051 178.638 176.600 -0.021 0.000 1.049 250 K CA 1.359 57.706 56.287 0.099 0.000 0.931 250 K CB -0.406 32.211 32.500 0.195 0.000 0.714 250 K HN 0.239 nan 8.250 nan 0.000 0.440 251 Y N 1.025 121.139 120.300 -0.310 0.000 2.145 251 Y HA -0.213 4.353 4.550 0.027 0.000 0.286 251 Y C 1.986 177.509 175.900 -0.628 0.000 1.145 251 Y CA 1.466 59.064 58.100 -0.837 0.000 1.148 251 Y CB -0.134 37.812 38.460 -0.856 0.000 0.981 251 Y HN -0.087 nan 8.280 nan 0.000 0.507 252 I N 0.876 121.120 120.570 -0.544 0.000 2.226 252 I HA -0.288 3.898 4.170 0.027 0.000 0.245 252 I C 1.811 177.636 176.117 -0.487 0.000 1.100 252 I CA 1.601 62.537 61.300 -0.608 0.000 1.374 252 I CB -1.283 36.639 38.000 -0.130 0.000 1.057 252 I HN 0.360 nan 8.210 nan 0.000 0.413 253 D N 0.954 121.210 120.400 -0.239 0.000 2.097 253 D HA -0.169 4.487 4.640 0.027 0.000 0.195 253 D C 1.693 177.845 176.300 -0.247 0.000 0.989 253 D CA 1.202 55.097 54.000 -0.176 0.000 0.827 253 D CB -0.277 40.504 40.800 -0.032 0.000 0.966 253 D HN 0.277 nan 8.370 nan 0.000 0.456 254 D N 0.068 120.293 120.400 -0.291 0.000 2.264 254 D HA -0.053 4.604 4.640 0.027 0.000 0.208 254 D C 2.124 178.188 176.300 -0.394 0.000 0.966 254 D CA 0.182 54.025 54.000 -0.262 0.000 0.864 254 D CB -0.130 40.570 40.800 -0.165 0.000 0.933 254 D HN 0.261 nan 8.370 nan 0.000 0.499 255 L N 0.079 120.900 121.223 -0.669 0.000 2.291 255 L HA -0.051 4.306 4.340 0.027 0.000 0.214 255 L C 1.893 178.509 176.870 -0.423 0.000 1.120 255 L CA 0.843 55.174 54.840 -0.848 0.000 0.799 255 L CB -0.131 41.083 42.059 -1.408 0.000 0.925 255 L HN -0.072 nan 8.230 nan 0.000 0.446 256 K N -0.427 119.790 120.400 -0.304 0.000 2.459 256 K HA 0.023 4.360 4.320 0.027 0.000 0.193 256 K C 0.236 176.796 176.600 -0.067 0.000 1.030 256 K CA 0.057 56.267 56.287 -0.129 0.000 1.026 256 K CB 0.235 32.660 32.500 -0.125 0.000 0.809 256 K HN 0.105 nan 8.250 nan 0.000 0.504 257 E N 2.879 123.029 120.200 -0.083 0.000 2.220 257 E HA 0.040 4.406 4.350 0.027 0.000 0.272 257 E C -2.321 174.280 176.600 0.003 0.000 1.099 257 E CA -1.963 54.414 56.400 -0.037 0.000 0.907 257 E CB 0.601 30.276 29.700 -0.042 0.000 1.022 257 E HN 0.111 nan 8.360 nan 0.000 0.428 258 P HA -0.007 nan 4.420 nan 0.000 0.263 258 P C 0.527 177.843 177.300 0.026 0.000 1.247 258 P CA 0.110 63.226 63.100 0.026 0.000 0.876 258 P CB 0.495 32.205 31.700 0.016 0.000 0.928 259 G N 4.635 113.460 108.800 0.041 0.000 2.679 259 G HA2 0.213 4.189 3.960 0.027 0.000 0.158 259 G HA3 0.213 4.189 3.960 0.027 0.000 0.158 259 G C -0.247 174.669 174.900 0.027 0.000 1.702 259 G CA 0.605 45.728 45.100 0.038 0.000 1.041 259 G HN 0.420 nan 8.290 nan 0.000 0.507 260 P HA -0.152 nan 4.420 nan 0.000 0.208 260 P C 2.357 179.665 177.300 0.013 0.000 0.999 260 P CA 4.100 67.212 63.100 0.019 0.000 0.988 260 P CB -0.961 30.750 31.700 0.018 0.000 0.745 261 S N -1.839 113.868 115.700 0.011 0.000 2.436 261 S HA 0.329 4.816 4.470 0.027 0.000 0.208 261 S C 1.721 176.326 174.600 0.008 0.000 1.063 261 S CA 2.564 60.768 58.200 0.007 0.000 1.120 261 S CB -0.809 62.393 63.200 0.003 0.000 1.053 261 S HN 1.333 nan 8.310 nan 0.000 0.407 262 G N -1.681 107.125 108.800 0.009 0.000 4.783 262 G HA2 0.556 4.532 3.960 0.027 0.000 0.225 262 G HA3 0.556 4.532 3.960 0.027 0.000 0.225 262 G C -0.356 174.551 174.900 0.012 0.000 1.572 262 G CA 0.754 45.860 45.100 0.010 0.000 1.037 262 G HN 0.986 nan 8.290 nan 0.000 0.487 263 K N 0.042 120.452 120.400 0.017 0.000 2.579 263 K HA 0.994 5.330 4.320 0.027 0.000 0.250 263 K C -2.160 174.465 176.600 0.043 0.000 0.952 263 K CA -0.451 55.847 56.287 0.019 0.000 0.857 263 K CB 1.529 34.031 32.500 0.003 0.000 1.123 263 K HN 0.660 nan 8.250 nan 0.000 0.433 264 P HA 0.647 nan 4.420 nan 0.000 0.277 264 P C -0.649 176.762 177.300 0.186 0.000 1.271 264 P CA -0.271 62.903 63.100 0.124 0.000 0.795 264 P CB 0.128 31.884 31.700 0.094 0.000 1.101 265 Y N -0.093 120.236 120.300 0.047 0.000 2.550 265 Y HA 0.268 4.834 4.550 0.027 0.000 0.343 265 Y C 1.465 177.471 175.900 0.176 0.000 1.245 265 Y CA 0.789 58.966 58.100 0.128 0.000 1.462 265 Y CB 0.417 38.987 38.460 0.183 0.000 1.340 265 Y HN 0.276 nan 8.280 nan 0.000 0.604 266 S N 1.223 117.067 115.700 0.239 0.000 2.541 266 S HA 0.741 5.227 4.470 0.027 0.000 0.283 266 S C -0.514 174.098 174.600 0.021 0.000 1.196 266 S CA -0.746 57.519 58.200 0.108 0.000 1.062 266 S CB 0.990 64.201 63.200 0.020 0.000 1.009 266 S HN 0.708 nan 8.310 nan 0.000 0.502 267 A N 3.516 126.253 122.820 -0.138 0.000 2.303 267 A HA 0.808 5.144 4.320 0.027 0.000 0.320 267 A C -0.457 177.020 177.584 -0.179 0.000 1.192 267 A CA -0.812 50.959 52.037 -0.443 0.000 0.821 267 A CB 0.621 19.328 19.000 -0.490 0.000 1.188 267 A HN 0.623 nan 8.150 nan 0.000 0.492 268 R N 1.352 121.782 120.500 -0.117 0.000 2.515 268 R HA 0.364 4.721 4.340 0.027 0.000 0.291 268 R C -2.310 174.075 176.300 0.141 0.000 1.046 268 R CA -0.392 55.715 56.100 0.013 0.000 0.914 268 R CB 1.448 31.755 30.300 0.011 0.000 1.191 268 R HN 0.764 nan 8.270 nan 0.000 0.435 269 Y N 3.399 123.701 120.300 0.003 0.000 2.301 269 Y HA 0.324 4.892 4.550 0.030 0.000 0.325 269 Y C 0.506 176.437 175.900 0.051 0.000 1.103 269 Y CA -0.483 57.648 58.100 0.052 0.000 1.182 269 Y CB 0.905 39.395 38.460 0.051 0.000 1.139 269 Y HN 0.618 nan 8.280 nan 0.000 0.443 270 I N 3.033 123.463 120.570 -0.233 0.000 2.333 270 I HA 0.040 4.227 4.170 0.027 0.000 0.246 270 I C 1.814 177.778 176.117 -0.256 0.000 1.106 270 I CA 1.602 62.798 61.300 -0.173 0.000 1.411 270 I CB -0.092 37.832 38.000 -0.126 0.000 1.082 270 I HN 0.952 nan 8.210 nan 0.000 0.420 271 G N 0.295 108.757 108.800 -0.563 0.000 2.201 271 G HA2 -0.235 3.741 3.960 0.027 0.000 0.212 271 G HA3 -0.235 3.741 3.960 0.027 0.000 0.212 271 G C 0.556 175.347 174.900 -0.182 0.000 0.994 271 G CA 0.143 45.013 45.100 -0.384 0.000 0.644 271 G HN 0.350 nan 8.290 nan 0.000 0.508 272 S N 0.616 116.206 115.700 -0.182 0.000 2.422 272 S HA 0.547 5.034 4.470 0.027 0.000 0.298 272 S C 1.495 176.000 174.600 -0.158 0.000 1.118 272 S CA 0.090 58.223 58.200 -0.112 0.000 1.083 272 S CB 1.135 64.286 63.200 -0.081 0.000 0.971 272 S HN 1.075 nan 8.310 nan 0.000 0.478 273 L N 7.155 128.299 121.223 -0.132 0.000 2.013 273 L HA -0.041 4.316 4.340 0.027 0.000 0.212 273 L C 2.058 178.745 176.870 -0.305 0.000 1.073 273 L CA 2.098 56.804 54.840 -0.224 0.000 0.753 273 L CB -0.823 41.142 42.059 -0.157 0.000 0.890 273 L HN 0.624 nan 8.230 nan 0.000 0.432 274 V N 0.099 119.857 119.914 -0.261 0.000 2.358 274 V HA -0.176 3.960 4.120 0.027 0.000 0.246 274 V C 2.598 178.559 176.094 -0.222 0.000 1.047 274 V CA 1.706 63.806 62.300 -0.333 0.000 1.035 274 V CB -1.521 30.117 31.823 -0.309 0.000 0.658 274 V HN 0.651 nan 8.190 nan 0.000 0.452 275 G N -0.528 108.186 108.800 -0.144 0.000 2.404 275 G HA2 -0.227 3.749 3.960 0.027 0.000 0.215 275 G HA3 -0.227 3.749 3.960 0.027 0.000 0.215 275 G C 1.300 176.162 174.900 -0.064 0.000 1.174 275 G CA 0.927 45.986 45.100 -0.067 0.000 0.780 275 G HN 0.477 nan 8.290 nan 0.000 0.537 276 D N -0.148 120.160 120.400 -0.152 0.000 2.144 276 D HA -0.079 4.577 4.640 0.027 0.000 0.200 276 D C 2.000 178.189 176.300 -0.184 0.000 0.978 276 D CA 0.509 54.414 54.000 -0.158 0.000 0.833 276 D CB -0.203 40.466 40.800 -0.220 0.000 0.961 276 D HN 0.274 nan 8.370 nan 0.000 0.470 277 F N 1.172 120.857 119.950 -0.442 0.000 2.113 277 F HA -0.167 4.375 4.527 0.025 0.000 0.297 277 F C 2.414 178.098 175.800 -0.194 0.000 1.103 277 F CA 1.476 59.243 58.000 -0.388 0.000 1.248 277 F CB -0.538 38.165 39.000 -0.495 0.000 0.999 277 F HN -0.018 nan 8.300 nan 0.000 0.475 278 H N 0.215 119.101 119.070 -0.307 0.000 2.352 278 H HA -0.155 4.420 4.556 0.032 0.000 0.299 278 H C 2.581 177.800 175.328 -0.182 0.000 1.097 278 H CA 2.357 58.278 56.048 -0.212 0.000 1.311 278 H CB -0.299 29.450 29.762 -0.022 0.000 1.377 278 H HN 0.216 nan 8.280 nan 0.000 0.504 279 R N -0.609 119.829 120.500 -0.103 0.000 2.096 279 R HA -0.106 4.250 4.340 0.027 0.000 0.235 279 R C 1.768 178.036 176.300 -0.054 0.000 1.127 279 R CA 1.784 57.881 56.100 -0.004 0.000 0.968 279 R CB -0.200 30.154 30.300 0.090 0.000 0.861 279 R HN 0.379 nan 8.270 nan 0.000 0.440 280 T N 1.502 115.968 114.554 -0.146 0.000 2.821 280 T HA -0.121 4.245 4.350 0.027 0.000 0.267 280 T C 1.625 176.163 174.700 -0.271 0.000 1.046 280 T CA 0.898 62.918 62.100 -0.134 0.000 1.139 280 T CB -0.126 68.684 68.868 -0.097 0.000 0.871 280 T HN 0.115 nan 8.240 nan 0.000 0.454 281 L N 0.722 121.647 121.223 -0.497 0.000 2.056 281 L HA 0.101 4.457 4.340 0.027 0.000 0.207 281 L C 2.050 178.656 176.870 -0.441 0.000 1.078 281 L CA 1.561 56.092 54.840 -0.516 0.000 0.749 281 L CB -0.464 41.211 42.059 -0.640 0.000 0.901 281 L HN 0.252 nan 8.230 nan 0.000 0.433 282 L N -2.445 118.446 121.223 -0.554 0.000 2.162 282 L HA -0.113 4.243 4.340 0.027 0.000 0.205 282 L C 1.584 178.008 176.870 -0.743 0.000 1.086 282 L CA 0.947 55.353 54.840 -0.723 0.000 0.778 282 L CB -0.371 41.059 42.059 -1.048 0.000 0.928 282 L HN 0.248 nan 8.230 nan 0.000 0.446 283 Y N -0.302 119.900 120.300 -0.164 0.000 2.467 283 Y HA 0.434 4.999 4.550 0.026 0.000 0.250 283 Y C 1.324 177.174 175.900 -0.084 0.000 1.155 283 Y CA 0.090 58.126 58.100 -0.108 0.000 1.249 283 Y CB 0.440 38.848 38.460 -0.086 0.000 1.146 283 Y HN 0.180 nan 8.280 nan 0.000 0.524 284 G N 0.070 108.870 108.800 -0.000 0.000 2.795 284 G HA2 0.299 4.275 3.960 0.027 0.000 0.664 284 G HA3 0.299 4.275 3.960 0.027 0.000 0.664 284 G C 0.037 174.975 174.900 0.063 0.000 1.381 284 G CA -0.419 44.688 45.100 0.011 0.000 0.853 284 G HN 1.125 nan 8.290 nan 0.000 0.545 285 G N -1.228 107.626 108.800 0.091 0.000 2.352 285 G HA2 0.460 4.436 3.960 0.027 0.000 0.324 285 G HA3 0.460 4.436 3.960 0.027 0.000 0.324 285 G C -0.670 174.363 174.900 0.222 0.000 1.249 285 G CA 0.080 45.282 45.100 0.170 0.000 1.053 285 G HN 2.233 nan 8.290 nan 0.000 0.492 286 I N -0.297 120.464 120.570 0.318 0.000 2.619 286 I HA 0.740 4.927 4.170 0.027 0.000 0.292 286 I C -1.420 174.896 176.117 0.332 0.000 1.100 286 I CA -1.276 60.227 61.300 0.339 0.000 1.043 286 I CB 2.024 40.278 38.000 0.423 0.000 1.239 286 I HN 0.907 nan 8.210 nan 0.000 0.420 287 Y N 6.222 126.572 120.300 0.084 0.000 2.393 287 Y HA 0.826 5.393 4.550 0.029 0.000 0.341 287 Y C -0.502 175.189 175.900 -0.349 0.000 0.988 287 Y CA -0.577 57.474 58.100 -0.082 0.000 1.078 287 Y CB 2.070 40.548 38.460 0.030 0.000 1.203 287 Y HN 0.562 nan 8.280 nan 0.000 0.453 288 G N 3.753 111.563 108.800 -1.650 0.000 2.719 288 G HA2 0.402 4.378 3.960 0.027 0.000 0.298 288 G HA3 0.402 4.378 3.960 0.027 0.000 0.298 288 G C -2.678 171.380 174.900 -1.402 0.000 1.411 288 G CA -0.586 43.545 45.100 -1.615 0.000 0.991 288 G HN 0.513 nan 8.290 nan 0.000 0.509 289 Y N 3.762 123.491 120.300 -0.953 0.000 2.662 289 Y HA 0.421 4.987 4.550 0.027 0.000 0.358 289 Y C -2.248 173.390 175.900 -0.437 0.000 1.041 289 Y CA -2.643 55.155 58.100 -0.503 0.000 1.184 289 Y CB 1.700 40.010 38.460 -0.250 0.000 1.114 289 Y HN 0.435 nan 8.280 nan 0.000 0.650 290 P HA 0.183 nan 4.420 nan 0.000 0.275 290 P C -0.616 176.741 177.300 0.095 0.000 1.266 290 P CA -0.411 62.596 63.100 -0.155 0.000 0.793 290 P CB 1.289 32.836 31.700 -0.254 0.000 1.074 291 R N 0.416 120.980 120.500 0.106 0.000 2.459 291 R HA 0.505 4.861 4.340 0.027 0.000 0.281 291 R C -0.537 175.897 176.300 0.224 0.000 1.050 291 R CA -0.532 55.662 56.100 0.158 0.000 1.055 291 R CB 0.178 30.553 30.300 0.125 0.000 1.045 291 R HN 0.455 nan 8.270 nan 0.000 0.495 292 D N 0.247 120.792 120.400 0.242 0.000 2.592 292 D HA 0.278 4.934 4.640 0.027 0.000 0.263 292 D C 0.751 177.146 176.300 0.158 0.000 1.132 292 D CA -0.666 53.497 54.000 0.272 0.000 0.996 292 D CB 0.996 42.002 40.800 0.342 0.000 1.442 292 D HN 0.437 nan 8.370 nan 0.000 0.486 293 K N 0.269 120.739 120.400 0.117 0.000 2.113 293 K HA -0.228 4.108 4.320 0.027 0.000 0.208 293 K C 1.814 178.453 176.600 0.064 0.000 1.047 293 K CA 2.228 58.558 56.287 0.071 0.000 0.928 293 K CB -1.002 31.522 32.500 0.039 0.000 0.716 293 K HN 0.592 nan 8.250 nan 0.000 0.446 294 K N 0.005 120.447 120.400 0.071 0.000 2.103 294 K HA -0.012 4.324 4.320 0.027 0.000 0.204 294 K C -0.075 176.570 176.600 0.075 0.000 1.052 294 K CA 1.267 57.593 56.287 0.065 0.000 0.945 294 K CB 0.149 32.687 32.500 0.064 0.000 0.722 294 K HN 0.322 nan 8.250 nan 0.000 0.443 295 S N 0.596 116.357 115.700 0.102 0.000 2.622 295 S HA 0.247 4.734 4.470 0.027 0.000 0.283 295 S C 0.284 174.942 174.600 0.096 0.000 1.197 295 S CA -0.410 57.847 58.200 0.095 0.000 1.146 295 S CB 1.642 64.914 63.200 0.120 0.000 1.007 295 S HN 0.358 nan 8.310 nan 0.000 0.478 296 K N 1.825 122.268 120.400 0.072 0.000 2.280 296 K HA 0.014 4.350 4.320 0.027 0.000 0.202 296 K C 0.848 177.488 176.600 0.067 0.000 1.047 296 K CA 1.280 57.608 56.287 0.069 0.000 0.942 296 K CB -0.354 32.177 32.500 0.051 0.000 0.739 296 K HN 0.534 nan 8.250 nan 0.000 0.457 297 N N -0.599 118.135 118.700 0.056 0.000 2.291 297 N HA 0.255 5.012 4.740 0.027 0.000 0.244 297 N C 0.318 175.847 175.510 0.032 0.000 1.216 297 N CA 0.703 53.780 53.050 0.045 0.000 0.879 297 N CB 0.940 39.445 38.487 0.030 0.000 1.167 297 N HN 0.632 nan 8.380 nan 0.000 0.515 298 G N 1.364 110.193 108.800 0.048 0.000 2.795 298 G HA2 -0.250 3.726 3.960 0.027 0.000 0.664 298 G HA3 -0.250 3.726 3.960 0.027 0.000 0.664 298 G C 0.199 175.054 174.900 -0.075 0.000 1.381 298 G CA -0.108 45.002 45.100 0.016 0.000 0.853 298 G HN 0.231 nan 8.290 nan 0.000 0.545 299 K N -0.873 119.353 120.400 -0.290 0.000 2.350 299 K HA 0.267 4.603 4.320 0.027 0.000 0.196 299 K C 1.174 177.577 176.600 -0.329 0.000 1.084 299 K CA -0.125 55.951 56.287 -0.351 0.000 0.967 299 K CB -0.008 32.168 32.500 -0.541 0.000 0.950 299 K HN 0.502 nan 8.250 nan 0.000 0.512 300 L N 3.424 124.404 121.223 -0.404 0.000 2.416 300 L HA 0.184 4.540 4.340 0.027 0.000 0.272 300 L C 0.159 176.961 176.870 -0.113 0.000 1.161 300 L CA -0.257 54.446 54.840 -0.227 0.000 0.845 300 L CB 0.614 42.556 42.059 -0.194 0.000 1.119 300 L HN 0.085 nan 8.230 nan 0.000 0.464 301 R N 1.966 122.438 120.500 -0.047 0.000 2.389 301 R HA 0.068 4.424 4.340 0.027 0.000 0.295 301 R C 0.878 177.128 176.300 -0.084 0.000 1.075 301 R CA -0.627 55.464 56.100 -0.015 0.000 1.005 301 R CB 0.914 31.297 30.300 0.140 0.000 0.987 301 R HN 0.490 nan 8.270 nan 0.000 0.452 302 L N 4.144 125.294 121.223 -0.123 0.000 1.994 302 L HA -0.187 4.169 4.340 0.027 0.000 0.208 302 L C 1.731 178.486 176.870 -0.192 0.000 1.071 302 L CA 1.813 56.571 54.840 -0.136 0.000 0.745 302 L CB -0.545 41.445 42.059 -0.115 0.000 0.892 302 L HN 0.671 nan 8.230 nan 0.000 0.431 303 L N -1.516 119.488 121.223 -0.365 0.000 2.044 303 L HA -0.174 4.183 4.340 0.027 0.000 0.205 303 L C 2.250 178.923 176.870 -0.329 0.000 1.075 303 L CA 1.769 56.348 54.840 -0.436 0.000 0.747 303 L CB -0.790 40.831 42.059 -0.730 0.000 0.903 303 L HN 0.369 nan 8.230 nan 0.000 0.435 304 Y N -0.722 119.550 120.300 -0.046 0.000 2.337 304 Y HA 0.024 4.593 4.550 0.031 0.000 0.293 304 Y C 2.284 178.133 175.900 -0.085 0.000 1.123 304 Y CA 1.032 59.099 58.100 -0.055 0.000 1.201 304 Y CB -0.352 38.065 38.460 -0.073 0.000 1.011 304 Y HN 0.289 nan 8.280 nan 0.000 0.545 305 E N -1.980 118.226 120.200 0.010 0.000 2.378 305 E HA 0.049 4.415 4.350 0.027 0.000 0.200 305 E C 1.978 178.494 176.600 -0.140 0.000 0.882 305 E CA 0.693 57.046 56.400 -0.079 0.000 1.061 305 E CB -0.390 29.262 29.700 -0.081 0.000 1.049 305 E HN 0.204 nan 8.360 nan 0.000 0.494 306 C N 1.409 120.640 119.300 -0.115 0.000 2.440 306 C HA 0.052 4.528 4.460 0.027 0.000 0.278 306 C C 2.776 177.711 174.990 -0.092 0.000 1.295 306 C CA 0.892 59.841 59.018 -0.114 0.000 1.738 306 C CB -0.869 26.824 27.740 -0.079 0.000 1.987 306 C HN 0.520 nan 8.230 nan 0.000 0.492 307 A N 1.908 124.689 122.820 -0.065 0.000 1.858 307 A HA -0.103 4.234 4.320 0.027 0.000 0.216 307 A C 0.236 177.814 177.584 -0.010 0.000 1.190 307 A CA 1.913 53.938 52.037 -0.021 0.000 0.617 307 A CB -1.891 17.113 19.000 0.006 0.000 0.827 307 A HN 0.426 nan 8.150 nan 0.000 0.443 308 P HA -0.151 nan 4.420 nan 0.000 0.216 308 P C 1.688 178.942 177.300 -0.076 0.000 1.153 308 P CA 1.250 64.320 63.100 -0.050 0.000 0.848 308 P CB -0.138 31.491 31.700 -0.118 0.000 0.787 309 M N -1.051 118.410 119.600 -0.232 0.000 2.159 309 M HA -0.084 4.413 4.480 0.027 0.000 0.263 309 M C 2.032 178.210 176.300 -0.203 0.000 1.063 309 M CA 1.773 56.782 55.300 -0.486 0.000 1.110 309 M CB -1.802 30.274 32.600 -0.873 0.000 1.374 309 M HN -0.092 nan 8.290 nan 0.000 0.411 310 S N 0.497 116.155 115.700 -0.070 0.000 2.383 310 S HA -0.093 4.394 4.470 0.027 0.000 0.227 310 S C 1.673 176.352 174.600 0.131 0.000 1.026 310 S CA 0.808 59.037 58.200 0.049 0.000 0.981 310 S CB -0.449 62.781 63.200 0.051 0.000 0.818 310 S HN 0.381 nan 8.310 nan 0.000 0.472 311 F N 2.467 122.403 119.950 -0.024 0.000 2.134 311 F HA -0.024 4.518 4.527 0.025 0.000 0.299 311 F C 1.787 177.597 175.800 0.017 0.000 1.097 311 F CA 0.835 58.829 58.000 -0.010 0.000 1.264 311 F CB -0.564 38.410 39.000 -0.044 0.000 1.001 311 F HN 0.114 nan 8.300 nan 0.000 0.479 312 I N -0.974 119.559 120.570 -0.063 0.000 2.179 312 I HA -0.268 3.918 4.170 0.027 0.000 0.242 312 I C 2.540 178.650 176.117 -0.012 0.000 1.088 312 I CA 1.289 62.532 61.300 -0.095 0.000 1.357 312 I CB -0.779 37.295 38.000 0.124 0.000 1.051 312 I HN 0.030 nan 8.210 nan 0.000 0.409 313 V N 0.896 120.902 119.914 0.153 0.000 2.407 313 V HA -0.288 3.848 4.120 0.027 0.000 0.248 313 V C 2.326 178.433 176.094 0.021 0.000 1.055 313 V CA 2.101 64.486 62.300 0.142 0.000 1.049 313 V CB -0.359 31.624 31.823 0.267 0.000 0.662 313 V HN 0.430 nan 8.190 nan 0.000 0.455 314 E N -1.109 119.091 120.200 0.000 0.000 2.150 314 E HA -0.211 4.156 4.350 0.027 0.000 0.193 314 E C 2.255 178.804 176.600 -0.084 0.000 0.985 314 E CA 0.989 57.379 56.400 -0.018 0.000 0.814 314 E CB -0.075 29.642 29.700 0.027 0.000 0.752 314 E HN 0.573 nan 8.360 nan 0.000 0.466 315 Q N -0.394 119.292 119.800 -0.189 0.000 2.230 315 Q HA -0.028 4.328 4.340 0.027 0.000 0.202 315 Q C 1.707 177.618 176.000 -0.147 0.000 0.963 315 Q CA 0.945 56.619 55.803 -0.214 0.000 0.866 315 Q CB 0.167 28.684 28.738 -0.367 0.000 0.931 315 Q HN 0.190 nan 8.270 nan 0.000 0.452 316 A N -0.546 122.198 122.820 -0.128 0.000 2.275 316 A HA 0.388 4.724 4.320 0.027 0.000 0.212 316 A C 1.240 178.766 177.584 -0.096 0.000 1.201 316 A CA 0.767 52.727 52.037 -0.128 0.000 0.843 316 A CB 0.062 18.979 19.000 -0.139 0.000 0.873 316 A HN 0.349 nan 8.150 nan 0.000 0.492 317 G N -1.871 106.889 108.800 -0.067 0.000 2.140 317 G HA2 0.079 4.056 3.960 0.027 0.000 0.211 317 G HA3 0.079 4.056 3.960 0.027 0.000 0.211 317 G C 0.546 175.433 174.900 -0.022 0.000 1.013 317 G CA 0.260 45.335 45.100 -0.042 0.000 0.705 317 G HN 1.317 nan 8.290 nan 0.000 0.508 318 G N -0.999 107.795 108.800 -0.010 0.000 3.107 318 G HA2 0.762 4.738 3.960 0.027 0.000 0.232 318 G HA3 0.762 4.738 3.960 0.027 0.000 0.232 318 G C -0.577 174.350 174.900 0.044 0.000 1.339 318 G CA -0.246 44.864 45.100 0.018 0.000 1.033 318 G HN 0.511 nan 8.290 nan 0.000 0.567 319 K N -1.090 119.353 120.400 0.070 0.000 2.468 319 K HA 0.577 4.914 4.320 0.027 0.000 0.252 319 K C -0.932 175.733 176.600 0.108 0.000 0.932 319 K CA -0.740 55.595 56.287 0.079 0.000 0.794 319 K CB 2.003 34.543 32.500 0.067 0.000 1.241 319 K HN 0.702 nan 8.250 nan 0.000 0.428 320 G N 1.356 110.217 108.800 0.101 0.000 2.605 320 G HA2 0.412 4.389 3.960 0.027 0.000 0.304 320 G HA3 0.412 4.389 3.960 0.027 0.000 0.304 320 G C -1.230 173.725 174.900 0.092 0.000 1.333 320 G CA -0.340 44.823 45.100 0.105 0.000 0.973 320 G HN 0.414 nan 8.290 nan 0.000 0.507 321 S N 0.836 116.604 115.700 0.114 0.000 2.634 321 S HA 0.511 4.998 4.470 0.027 0.000 0.296 321 S C 0.321 175.017 174.600 0.160 0.000 1.104 321 S CA -0.484 57.782 58.200 0.110 0.000 0.920 321 S CB 1.976 65.223 63.200 0.078 0.000 1.111 321 S HN 0.598 nan 8.310 nan 0.000 0.493 322 D N 0.676 121.158 120.400 0.137 0.000 2.340 322 D HA 0.269 4.926 4.640 0.027 0.000 0.217 322 D C 1.192 177.618 176.300 0.211 0.000 1.081 322 D CA 0.794 54.896 54.000 0.170 0.000 0.842 322 D CB 0.062 40.931 40.800 0.116 0.000 0.934 322 D HN 1.014 nan 8.370 nan 0.000 0.511 323 G N 0.253 109.086 108.800 0.054 0.000 2.391 323 G HA2 -0.249 3.727 3.960 0.027 0.000 0.204 323 G HA3 -0.249 3.727 3.960 0.027 0.000 0.204 323 G C 0.926 175.490 174.900 -0.560 0.000 1.012 323 G CA 0.150 45.007 45.100 -0.405 0.000 0.651 323 G HN 0.491 nan 8.290 nan 0.000 0.494 324 H N 0.319 119.377 119.070 -0.021 0.000 2.926 324 H HA 0.414 4.987 4.556 0.027 0.000 0.249 324 H C 1.150 176.475 175.328 -0.005 0.000 0.963 324 H CA 0.752 56.786 56.048 -0.024 0.000 1.158 324 H CB 0.632 30.386 29.762 -0.013 0.000 1.445 324 H HN 0.672 nan 8.280 nan 0.000 0.452 325 Q N 0.194 120.064 119.800 0.117 0.000 2.553 325 Q HA 0.360 4.716 4.340 0.027 0.000 0.293 325 Q C -0.813 175.226 176.000 0.064 0.000 1.038 325 Q CA -1.259 54.591 55.803 0.078 0.000 0.777 325 Q CB 2.139 30.922 28.738 0.076 0.000 1.487 325 Q HN 0.042 nan 8.270 nan 0.000 0.426 326 R N 0.954 121.486 120.500 0.054 0.000 2.404 326 R HA 0.087 4.443 4.340 0.027 0.000 0.315 326 R C 0.548 176.879 176.300 0.052 0.000 1.032 326 R CA 0.108 56.240 56.100 0.054 0.000 0.992 326 R CB 0.478 30.808 30.300 0.051 0.000 0.959 326 R HN 0.669 nan 8.270 nan 0.000 0.428 327 V N 6.058 126.004 119.914 0.054 0.000 2.282 327 V HA -0.329 3.807 4.120 0.027 0.000 0.249 327 V C 2.165 178.278 176.094 0.031 0.000 1.057 327 V CA 1.877 64.201 62.300 0.040 0.000 1.032 327 V CB -0.491 31.352 31.823 0.033 0.000 0.645 327 V HN 0.796 nan 8.190 nan 0.000 0.447 328 L N -0.287 120.962 121.223 0.043 0.000 2.265 328 L HA -0.170 4.186 4.340 0.027 0.000 0.215 328 L C 2.142 179.029 176.870 0.028 0.000 1.117 328 L CA 1.151 56.014 54.840 0.038 0.000 0.782 328 L CB -0.620 41.476 42.059 0.062 0.000 0.914 328 L HN 0.348 nan 8.230 nan 0.000 0.441 329 D N 0.141 120.559 120.400 0.031 0.000 2.269 329 D HA 0.044 4.701 4.640 0.027 0.000 0.208 329 D C 0.928 177.237 176.300 0.015 0.000 0.963 329 D CA 0.656 54.671 54.000 0.025 0.000 0.864 329 D CB 0.088 40.906 40.800 0.029 0.000 0.936 329 D HN 0.236 nan 8.370 nan 0.000 0.505 330 I N 0.967 121.545 120.570 0.013 0.000 2.529 330 I HA 0.170 4.357 4.170 0.027 0.000 0.284 330 I C 0.991 177.101 176.117 -0.011 0.000 1.082 330 I CA -0.188 61.114 61.300 0.003 0.000 1.406 330 I CB 0.619 38.621 38.000 0.004 0.000 1.405 330 I HN -0.114 nan 8.210 nan 0.000 0.548 331 Q N 7.632 127.421 119.800 -0.018 0.000 2.325 331 Q HA 0.502 4.858 4.340 0.027 0.000 0.262 331 Q C -2.619 173.354 176.000 -0.045 0.000 0.968 331 Q CA -1.990 53.794 55.803 -0.031 0.000 0.877 331 Q CB 0.544 29.267 28.738 -0.025 0.000 1.253 331 Q HN 0.426 nan 8.270 nan 0.000 0.448 332 P HA 0.111 nan 4.420 nan 0.000 0.266 332 P C 0.569 177.827 177.300 -0.069 0.000 1.195 332 P CA 0.817 63.863 63.100 -0.090 0.000 0.768 332 P CB 1.279 32.892 31.700 -0.144 0.000 0.838 333 T N -1.782 112.740 114.554 -0.055 0.000 3.125 333 T HA 0.143 4.509 4.350 0.027 0.000 0.252 333 T C 0.389 175.072 174.700 -0.028 0.000 0.981 333 T CA -0.145 61.933 62.100 -0.036 0.000 1.069 333 T CB -0.034 68.821 68.868 -0.022 0.000 1.091 333 T HN 0.176 nan 8.240 nan 0.000 0.460 334 E N 1.003 121.190 120.200 -0.021 0.000 2.283 334 E HA 0.487 4.853 4.350 0.027 0.000 0.271 334 E C 0.912 177.506 176.600 -0.009 0.000 1.031 334 E CA -0.548 55.856 56.400 0.006 0.000 0.868 334 E CB 1.663 31.381 29.700 0.031 0.000 1.094 334 E HN 0.225 nan 8.360 nan 0.000 0.401 335 I N 0.648 121.236 120.570 0.029 0.000 2.286 335 I HA -0.245 3.941 4.170 0.027 0.000 0.248 335 I C 1.088 177.140 176.117 -0.107 0.000 1.115 335 I CA 1.455 62.739 61.300 -0.025 0.000 1.392 335 I CB -0.340 37.676 38.000 0.028 0.000 1.065 335 I HN 0.408 nan 8.210 nan 0.000 0.418 336 H N -0.579 118.536 119.070 0.076 0.000 2.467 336 H HA 0.294 4.865 4.556 0.026 0.000 0.275 336 H C 0.166 175.509 175.328 0.026 0.000 1.131 336 H CA -0.405 55.708 56.048 0.108 0.000 0.989 336 H CB -0.130 29.694 29.762 0.104 0.000 1.696 336 H HN 0.242 nan 8.280 nan 0.000 0.574 337 Q N 1.778 121.605 119.800 0.045 0.000 2.315 337 Q HA 0.066 4.422 4.340 0.027 0.000 0.289 337 Q C -0.242 175.752 176.000 -0.010 0.000 1.044 337 Q CA 0.314 56.120 55.803 0.006 0.000 0.920 337 Q CB 0.641 29.356 28.738 -0.038 0.000 1.214 337 Q HN 0.488 nan 8.270 nan 0.000 0.392 338 R N 1.592 122.090 120.500 -0.003 0.000 2.828 338 R HA 0.793 5.149 4.340 0.027 0.000 0.264 338 R C -1.324 174.961 176.300 -0.024 0.000 1.022 338 R CA -0.939 55.148 56.100 -0.021 0.000 1.021 338 R CB 2.127 32.415 30.300 -0.019 0.000 1.163 338 R HN 0.448 nan 8.270 nan 0.000 0.494 339 V N 1.461 121.352 119.914 -0.038 0.000 3.077 339 V HA 0.348 4.485 4.120 0.027 0.000 0.299 339 V C -2.648 173.427 176.094 -0.032 0.000 1.276 339 V CA -2.132 60.158 62.300 -0.017 0.000 0.993 339 V CB 2.868 34.684 31.823 -0.013 0.000 1.076 339 V HN 0.557 nan 8.190 nan 0.000 0.434 340 P HA 0.461 nan 4.420 nan 0.000 0.274 340 P C -1.593 175.640 177.300 -0.111 0.000 1.231 340 P CA -0.202 62.870 63.100 -0.047 0.000 0.790 340 P CB 0.710 32.435 31.700 0.042 0.000 0.951 341 L N 3.277 124.321 121.223 -0.298 0.000 2.436 341 L HA 0.512 4.868 4.340 0.027 0.000 0.268 341 L C -1.851 174.672 176.870 -0.578 0.000 0.974 341 L CA -0.534 54.153 54.840 -0.255 0.000 0.826 341 L CB 1.196 43.209 42.059 -0.077 0.000 1.291 341 L HN 0.272 nan 8.230 nan 0.000 0.406 342 Y N 6.038 126.322 120.300 -0.026 0.000 2.327 342 Y HA 0.674 5.241 4.550 0.028 0.000 0.325 342 Y C -0.454 175.474 175.900 0.047 0.000 0.999 342 Y CA -0.463 57.614 58.100 -0.040 0.000 1.195 342 Y CB 1.818 40.234 38.460 -0.072 0.000 1.132 342 Y HN 0.527 nan 8.280 nan 0.000 0.455 343 I N 2.360 123.060 120.570 0.216 0.000 2.686 343 I HA 0.909 5.095 4.170 0.027 0.000 0.295 343 I C -0.036 176.236 176.117 0.258 0.000 1.114 343 I CA -0.075 61.372 61.300 0.244 0.000 1.038 343 I CB 1.994 40.156 38.000 0.271 0.000 1.238 343 I HN 0.728 nan 8.210 nan 0.000 0.420 344 G N 3.406 112.326 108.800 0.201 0.000 2.347 344 G HA2 -0.003 3.973 3.960 0.027 0.000 0.224 344 G HA3 -0.003 3.973 3.960 0.027 0.000 0.224 344 G C -1.130 173.826 174.900 0.094 0.000 1.318 344 G CA -0.429 44.753 45.100 0.137 0.000 1.016 344 G HN 0.625 nan 8.290 nan 0.000 0.469 345 S N 0.675 116.425 115.700 0.084 0.000 2.558 345 S HA 0.329 4.816 4.470 0.027 0.000 0.293 345 S C 1.713 176.359 174.600 0.077 0.000 1.292 345 S CA 0.709 58.948 58.200 0.064 0.000 1.063 345 S CB 1.235 64.478 63.200 0.072 0.000 0.831 345 S HN 0.745 nan 8.310 nan 0.000 0.499 346 T N 3.316 117.903 114.554 0.054 0.000 2.684 346 T HA -0.171 4.195 4.350 0.027 0.000 0.267 346 T C 1.634 176.371 174.700 0.061 0.000 1.036 346 T CA 1.536 63.667 62.100 0.052 0.000 1.148 346 T CB -0.284 68.605 68.868 0.035 0.000 0.863 346 T HN 0.673 nan 8.240 nan 0.000 0.436 347 E N 0.381 120.620 120.200 0.065 0.000 2.153 347 E HA -0.127 4.240 4.350 0.027 0.000 0.194 347 E C 2.435 179.102 176.600 0.111 0.000 0.988 347 E CA 0.736 57.183 56.400 0.078 0.000 0.811 347 E CB 0.008 29.753 29.700 0.074 0.000 0.746 347 E HN 0.447 nan 8.360 nan 0.000 0.466 348 E N 0.298 120.580 120.200 0.137 0.000 2.072 348 E HA -0.095 4.271 4.350 0.027 0.000 0.190 348 E C 2.333 179.020 176.600 0.146 0.000 0.982 348 E CA 0.619 57.137 56.400 0.196 0.000 0.803 348 E CB -0.194 29.655 29.700 0.249 0.000 0.755 348 E HN 0.128 nan 8.360 nan 0.000 0.453 349 V N 1.773 121.752 119.914 0.109 0.000 2.427 349 V HA -0.198 3.939 4.120 0.027 0.000 0.248 349 V C 2.120 178.208 176.094 -0.010 0.000 1.051 349 V CA 1.605 63.939 62.300 0.058 0.000 1.048 349 V CB -0.471 31.402 31.823 0.083 0.000 0.666 349 V HN 0.229 nan 8.190 nan 0.000 0.456 350 E N -0.004 120.210 120.200 0.023 0.000 2.150 350 E HA -0.245 4.122 4.350 0.027 0.000 0.193 350 E C 2.231 178.837 176.600 0.010 0.000 0.985 350 E CA 1.075 57.480 56.400 0.009 0.000 0.814 350 E CB -0.080 29.638 29.700 0.030 0.000 0.752 350 E HN 0.538 nan 8.360 nan 0.000 0.466 351 K N 0.840 121.270 120.400 0.050 0.000 2.057 351 K HA -0.097 4.239 4.320 0.027 0.000 0.206 351 K C 2.139 178.766 176.600 0.045 0.000 1.050 351 K CA 0.803 57.164 56.287 0.123 0.000 0.935 351 K CB -0.022 32.600 32.500 0.205 0.000 0.715 351 K HN -0.000 nan 8.250 nan 0.000 0.439 352 V N 1.487 121.242 119.914 -0.265 0.000 2.515 352 V HA -0.166 3.970 4.120 0.027 0.000 0.250 352 V C 1.521 177.328 176.094 -0.478 0.000 1.058 352 V CA 1.777 63.616 62.300 -0.768 0.000 1.064 352 V CB -0.207 30.950 31.823 -1.109 0.000 0.675 352 V HN 0.364 nan 8.190 nan 0.000 0.461 353 E N -0.299 119.711 120.200 -0.317 0.000 2.204 353 E HA -0.233 4.134 4.350 0.027 0.000 0.194 353 E C 2.151 178.676 176.600 -0.126 0.000 0.989 353 E CA 1.085 57.332 56.400 -0.255 0.000 0.824 353 E CB -0.089 29.511 29.700 -0.166 0.000 0.756 353 E HN 0.592 nan 8.360 nan 0.000 0.477 354 K N 0.271 120.645 120.400 -0.043 0.000 2.148 354 K HA -0.145 4.191 4.320 0.027 0.000 0.204 354 K C 1.309 177.884 176.600 -0.042 0.000 1.050 354 K CA 1.079 57.353 56.287 -0.021 0.000 0.942 354 K CB 0.037 32.546 32.500 0.016 0.000 0.724 354 K HN 0.126 nan 8.250 nan 0.000 0.446 355 Y N 0.451 120.664 120.300 -0.146 0.000 2.517 355 Y HA 0.084 4.651 4.550 0.028 0.000 0.281 355 Y C 1.528 177.345 175.900 -0.139 0.000 1.125 355 Y CA 0.492 58.522 58.100 -0.117 0.000 1.283 355 Y CB 0.363 38.764 38.460 -0.098 0.000 1.042 355 Y HN -0.025 nan 8.280 nan 0.000 0.547 356 L N -1.067 120.120 121.223 -0.060 0.000 2.607 356 L HA 0.316 4.673 4.340 0.027 0.000 0.228 356 L C 1.372 178.261 176.870 0.031 0.000 1.123 356 L CA -0.315 54.466 54.840 -0.099 0.000 0.890 356 L CB -0.357 41.486 42.059 -0.360 0.000 1.103 356 L HN 0.034 nan 8.230 nan 0.000 0.468 357 A N 0.000 122.834 122.820 0.024 0.000 2.254 357 A HA 0.000 4.336 4.320 0.027 0.000 0.244 357 A CA 0.000 52.081 52.037 0.073 0.000 0.836 357 A CB 0.000 19.011 19.000 0.018 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486