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 2qmq_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXTHSVETP DATA SEQUENCE YGSVTFTVYG TPKPKRPAIF TYHDVGLNYK SCFQPLFRFG DMQEIIQNFV DATA SEQUENCE RVHVDAPGME EGAPVFPLGY QYPSLDQLAD MIPCILQYLN FSTIIGVGVG DATA SEQUENCE AGAYILSRYA LNHPDTVEGL VLINIDPNAK GWMDWAAHKL TGLTSSIPDM DATA SEQUENCE ILGHLFSQEE LSGNSELIQK YRGIIQHAPN LENIELYWNS YNNRRDLNFE DATA SEQUENCE RGGETTLKCP VMLVVGDQAP HEDAVVECNS KLDPTQTSFL KMADSGGQPQ DATA SEQUENCE LTQPGKLTEA FKYFLQG 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.565 175.328 0.395 0.000 0.993 -3 H CA 0.000 56.265 56.048 0.361 0.000 1.023 -3 H CB 0.000 29.985 29.762 0.371 0.000 1.292 -2 H N 1.398 120.608 119.070 0.234 0.000 2.652 -2 H HA 0.735 5.292 4.556 0.003 0.000 0.349 -2 H C 0.283 175.605 175.328 -0.011 0.000 1.099 -2 H CA 0.627 56.711 56.048 0.061 0.000 1.417 -2 H CB 0.410 30.197 29.762 0.042 0.000 1.457 -2 H HN 1.274 nan 8.280 nan 0.000 0.568 -1 H N -0.046 118.908 119.070 -0.194 0.000 2.960 -1 H HA 0.537 5.094 4.556 0.002 0.000 0.323 -1 H C -1.142 174.097 175.328 -0.148 0.000 1.326 -1 H CA -0.271 55.497 56.048 -0.467 0.000 1.124 -1 H CB 1.272 30.318 29.762 -1.194 0.000 1.853 -1 H HN 0.940 nan 8.280 nan 0.000 0.536 41 H N 0.731 119.479 119.070 -0.537 0.000 2.855 41 H HA 0.856 5.413 4.556 0.002 0.000 0.363 41 H C -0.325 174.429 175.328 -0.957 0.000 1.185 41 H CA -0.974 54.616 56.048 -0.763 0.000 1.174 41 H CB 2.262 31.343 29.762 -1.135 0.000 1.857 41 H HN 0.731 nan 8.280 nan 0.000 0.565 42 S N 0.160 115.528 115.700 -0.553 0.000 2.588 42 S HA 0.633 5.105 4.470 0.003 0.000 0.275 42 S C -0.538 173.962 174.600 -0.167 0.000 1.130 42 S CA -0.810 57.198 58.200 -0.321 0.000 0.855 42 S CB 1.798 64.924 63.200 -0.124 0.000 1.116 42 S HN 0.555 nan 8.310 nan 0.000 0.472 43 V N -1.529 118.426 119.914 0.067 0.000 2.823 43 V HA 0.705 4.826 4.120 0.003 0.000 0.312 43 V C -0.519 175.624 176.094 0.081 0.000 1.072 43 V CA -0.836 61.505 62.300 0.068 0.000 0.937 43 V CB 1.464 33.347 31.823 0.100 0.000 1.013 43 V HN 1.060 nan 8.190 nan 0.000 0.430 44 E N 1.851 122.093 120.200 0.069 0.000 2.283 44 E HA 0.622 4.973 4.350 0.003 0.000 0.278 44 E C -0.139 176.486 176.600 0.042 0.000 1.027 44 E CA -0.085 56.351 56.400 0.059 0.000 0.843 44 E CB 1.412 31.142 29.700 0.051 0.000 1.062 44 E HN 1.114 nan 8.360 nan 0.000 0.401 45 T N 0.164 114.733 114.554 0.025 0.000 2.864 45 T HA 0.423 4.775 4.350 0.003 0.000 0.289 45 T C -2.152 172.470 174.700 -0.129 0.000 1.082 45 T CA -1.575 60.505 62.100 -0.034 0.000 1.009 45 T CB 1.433 70.313 68.868 0.021 0.000 1.234 45 T HN 0.184 nan 8.240 nan 0.000 0.526 46 P HA 0.065 nan 4.420 nan 0.000 0.230 46 P C 0.102 177.134 177.300 -0.446 0.000 1.158 46 P CA 0.796 63.637 63.100 -0.433 0.000 0.769 46 P CB -0.272 31.063 31.700 -0.609 0.000 0.807 47 Y N -0.721 119.573 120.300 -0.011 0.000 2.584 47 Y HA 0.561 5.112 4.550 0.003 0.000 0.254 47 Y C 1.494 177.371 175.900 -0.039 0.000 1.177 47 Y CA -0.029 58.042 58.100 -0.048 0.000 1.216 47 Y CB 0.119 38.544 38.460 -0.060 0.000 1.172 47 Y HN 0.004 nan 8.280 nan 0.000 0.529 48 G N -0.554 108.307 108.800 0.102 0.000 2.353 48 G HA2 0.017 3.979 3.960 0.003 0.000 0.615 48 G HA3 0.017 3.979 3.960 0.003 0.000 0.615 48 G C -1.043 173.935 174.900 0.129 0.000 1.280 48 G CA -0.998 44.179 45.100 0.129 0.000 1.000 48 G HN -0.039 nan 8.290 nan 0.000 0.516 49 S N -1.325 114.467 115.700 0.154 0.000 2.541 49 S HA 0.733 5.205 4.470 0.003 0.000 0.283 49 S C -0.148 174.540 174.600 0.148 0.000 1.196 49 S CA -0.067 58.212 58.200 0.131 0.000 1.062 49 S CB 1.677 64.943 63.200 0.110 0.000 1.009 49 S HN 1.633 nan 8.310 nan 0.000 0.502 50 V N 3.179 123.181 119.914 0.145 0.000 2.735 50 V HA 0.671 4.793 4.120 0.003 0.000 0.310 50 V C -0.587 175.615 176.094 0.180 0.000 1.061 50 V CA -0.268 62.130 62.300 0.164 0.000 0.913 50 V CB 2.334 34.264 31.823 0.178 0.000 1.005 50 V HN 0.909 nan 8.190 nan 0.000 0.428 51 T N 7.067 121.703 114.554 0.136 0.000 2.895 51 T HA 0.791 5.142 4.350 0.003 0.000 0.283 51 T C -0.943 173.839 174.700 0.136 0.000 1.014 51 T CA -0.063 62.060 62.100 0.039 0.000 1.037 51 T CB 1.050 69.917 68.868 -0.002 0.000 1.006 51 T HN 0.722 nan 8.240 nan 0.000 0.468 52 F N -1.079 118.815 119.950 -0.094 0.000 2.608 52 F HA 0.730 5.258 4.527 0.002 0.000 0.309 52 F C -0.660 175.062 175.800 -0.130 0.000 1.103 52 F CA -1.047 56.853 58.000 -0.166 0.000 0.954 52 F CB 1.003 39.875 39.000 -0.213 0.000 1.267 52 F HN 0.326 nan 8.300 nan 0.000 0.444 53 T N 2.656 117.146 114.554 -0.107 0.000 2.807 53 T HA 0.642 4.994 4.350 0.003 0.000 0.279 53 T C -0.911 173.717 174.700 -0.121 0.000 0.993 53 T CA -0.665 61.324 62.100 -0.186 0.000 0.970 53 T CB 1.808 70.441 68.868 -0.391 0.000 0.950 53 T HN 0.575 nan 8.240 nan 0.000 0.441 54 V N 4.194 123.986 119.914 -0.203 0.000 2.398 54 V HA 0.520 4.641 4.120 0.003 0.000 0.286 54 V C -1.151 174.780 176.094 -0.271 0.000 1.026 54 V CA -0.790 61.388 62.300 -0.203 0.000 0.868 54 V CB 0.700 32.325 31.823 -0.329 0.000 0.982 54 V HN 0.786 nan 8.190 nan 0.000 0.443 55 Y N 2.005 122.301 120.300 -0.008 0.000 2.524 55 Y HA 0.778 5.329 4.550 0.002 0.000 0.344 55 Y C 0.853 176.832 175.900 0.133 0.000 1.012 55 Y CA 0.341 58.504 58.100 0.105 0.000 1.068 55 Y CB 1.995 40.555 38.460 0.166 0.000 1.249 55 Y HN 0.982 nan 8.280 nan 0.000 0.468 56 G N 0.968 109.957 108.800 0.315 0.000 2.645 56 G HA2 0.009 3.970 3.960 0.003 0.000 0.246 56 G HA3 0.009 3.970 3.960 0.003 0.000 0.246 56 G C -0.490 174.540 174.900 0.216 0.000 1.322 56 G CA -0.297 44.945 45.100 0.238 0.000 0.898 56 G HN 1.231 nan 8.290 nan 0.000 0.573 57 T N -1.210 113.441 114.554 0.161 0.000 2.893 57 T HA 0.772 5.124 4.350 0.003 0.000 0.293 57 T C -2.697 172.044 174.700 0.068 0.000 1.027 57 T CA -0.817 61.368 62.100 0.143 0.000 0.988 57 T CB 3.050 71.984 68.868 0.111 0.000 1.043 57 T HN 0.738 nan 8.240 nan 0.000 0.461 58 P HA 0.412 nan 4.420 nan 0.000 0.272 58 P C -1.008 176.249 177.300 -0.072 0.000 1.230 58 P CA -0.494 62.537 63.100 -0.114 0.000 0.788 58 P CB 0.686 32.269 31.700 -0.195 0.000 0.949 59 K N 1.845 122.177 120.400 -0.114 0.000 2.498 59 K HA 0.348 4.669 4.320 0.003 0.000 0.254 59 K C -1.922 174.629 176.600 -0.083 0.000 0.933 59 K CA -1.671 54.565 56.287 -0.086 0.000 0.806 59 K CB 1.618 34.053 32.500 -0.108 0.000 1.301 59 K HN 0.077 nan 8.250 nan 0.000 0.432 60 P HA -0.277 nan 4.420 nan 0.000 0.215 60 P C 1.232 178.506 177.300 -0.042 0.000 1.157 60 P CA 1.596 64.673 63.100 -0.039 0.000 0.874 60 P CB 0.236 31.920 31.700 -0.026 0.000 0.790 61 K N -0.204 120.164 120.400 -0.052 0.000 2.211 61 K HA -0.083 4.238 4.320 0.003 0.000 0.203 61 K C 1.364 177.943 176.600 -0.035 0.000 1.050 61 K CA 1.216 57.477 56.287 -0.043 0.000 0.945 61 K CB -0.537 nan 32.500 nan 0.000 0.732 61 K HN 0.150 nan 8.250 nan 0.000 0.451 62 R N 0.107 120.577 120.500 -0.051 0.000 2.740 62 R HA 0.373 4.715 4.340 0.003 0.000 0.282 62 R C -2.833 173.479 176.300 0.019 0.000 0.969 62 R CA -2.221 53.866 56.100 -0.022 0.000 0.918 62 R CB 1.891 32.113 30.300 -0.130 0.000 1.175 62 R HN 0.186 nan 8.270 nan 0.000 0.464 63 P HA 0.204 nan 4.420 nan 0.000 0.276 63 P C -0.807 176.589 177.300 0.159 0.000 1.244 63 P CA -0.433 62.732 63.100 0.109 0.000 0.801 63 P CB 0.790 32.570 31.700 0.135 0.000 1.006 64 A N 2.951 125.810 122.820 0.065 0.000 2.354 64 A HA 0.396 4.718 4.320 0.003 0.000 0.269 64 A C 0.470 178.154 177.584 0.167 0.000 1.109 64 A CA -0.560 51.535 52.037 0.097 0.000 0.800 64 A CB -0.273 18.781 19.000 0.090 0.000 1.045 64 A HN 0.404 nan 8.150 nan 0.000 0.489 65 I N 2.373 123.030 120.570 0.144 0.000 2.379 65 I HA 0.170 4.341 4.170 0.003 0.000 0.290 65 I C -0.525 175.636 176.117 0.073 0.000 1.063 65 I CA 0.190 61.549 61.300 0.099 0.000 1.351 65 I CB -0.281 37.764 38.000 0.075 0.000 1.410 65 I HN 0.560 nan 8.210 nan 0.000 0.505 66 F N 6.699 126.620 119.950 -0.049 0.000 2.460 66 F HA 0.439 4.968 4.527 0.002 0.000 0.341 66 F C 0.331 176.073 175.800 -0.097 0.000 1.130 66 F CA -0.465 57.478 58.000 -0.096 0.000 0.962 66 F CB 1.356 40.335 39.000 -0.034 0.000 1.171 66 F HN 0.534 nan 8.300 nan 0.000 0.436 67 T N 2.612 116.922 114.554 -0.407 0.000 2.918 67 T HA 0.543 4.894 4.350 0.003 0.000 0.286 67 T C -1.672 172.995 174.700 -0.055 0.000 1.026 67 T CA -0.546 61.377 62.100 -0.296 0.000 1.031 67 T CB 1.722 70.113 68.868 -0.794 0.000 1.046 67 T HN 0.524 nan 8.240 nan 0.000 0.479 68 Y N 2.707 123.112 120.300 0.176 0.000 2.332 68 Y HA 0.401 4.953 4.550 0.003 0.000 0.325 68 Y C 0.014 176.179 175.900 0.442 0.000 1.054 68 Y CA -1.109 57.146 58.100 0.259 0.000 1.119 68 Y CB 1.250 39.833 38.460 0.204 0.000 1.168 68 Y HN 1.105 nan 8.280 nan 0.000 0.439 69 H N 0.872 120.314 119.070 0.620 0.000 2.505 69 H HA 0.484 5.041 4.556 0.002 0.000 0.358 69 H C -0.607 174.980 175.328 0.432 0.000 1.304 69 H CA -0.711 55.591 56.048 0.423 0.000 1.393 69 H CB 0.720 30.624 29.762 0.235 0.000 1.591 69 H HN 0.450 nan 8.280 nan 0.000 0.595 70 D N -0.453 120.168 120.400 0.368 0.000 2.387 70 D HA 0.150 4.792 4.640 0.003 0.000 0.251 70 D C -0.260 176.250 176.300 0.349 0.000 1.141 70 D CA -0.703 53.444 54.000 0.245 0.000 0.987 70 D CB 1.349 42.183 40.800 0.057 0.000 1.116 70 D HN 0.393 nan 8.370 nan 0.000 0.491 71 V N 1.441 121.349 119.914 -0.009 0.000 2.540 71 V HA 0.361 4.483 4.120 0.003 0.000 0.297 71 V C 1.614 177.744 176.094 0.060 0.000 1.024 71 V CA 1.317 63.543 62.300 -0.124 0.000 1.105 71 V CB 0.360 31.960 31.823 -0.372 0.000 0.938 71 V HN 0.928 nan 8.190 nan 0.000 0.482 72 G N 3.734 112.619 108.800 0.143 0.000 2.234 72 G HA2 -0.185 3.777 3.960 0.003 0.000 0.235 72 G HA3 -0.185 3.777 3.960 0.003 0.000 0.235 72 G C -0.044 174.902 174.900 0.076 0.000 0.997 72 G CA 0.128 45.270 45.100 0.071 0.000 0.623 72 G HN 0.540 nan 8.290 nan 0.000 0.514 73 L N 0.448 121.740 121.223 0.115 0.000 2.299 73 L HA 0.741 5.082 4.340 0.003 0.000 0.268 73 L C 0.402 177.101 176.870 -0.286 0.000 1.012 73 L CA -0.853 53.981 54.840 -0.010 0.000 0.816 73 L CB 1.418 43.493 42.059 0.028 0.000 1.355 73 L HN 0.426 nan 8.230 nan 0.000 0.457 74 N N -1.739 116.707 118.700 -0.423 0.000 3.167 74 N HA 0.125 4.867 4.740 0.003 0.000 0.323 74 N C 0.302 175.587 175.510 -0.375 0.000 1.478 74 N CA -0.722 51.882 53.050 -0.744 0.000 0.753 74 N CB -0.013 38.233 38.487 -0.402 0.000 1.721 74 N HN 0.635 nan 8.380 nan 0.000 0.618 75 Y N -0.545 119.638 120.300 -0.195 0.000 2.224 75 Y HA 0.129 4.680 4.550 0.002 0.000 0.289 75 Y C 1.496 177.358 175.900 -0.063 0.000 1.146 75 Y CA 1.315 59.435 58.100 0.033 0.000 1.182 75 Y CB -0.193 38.284 38.460 0.027 0.000 0.983 75 Y HN 0.404 nan 8.280 nan 0.000 0.524 76 K N 0.649 120.525 120.400 -0.874 0.000 2.031 76 K HA -0.103 4.219 4.320 0.003 0.000 0.205 76 K C 2.398 178.831 176.600 -0.278 0.000 1.049 76 K CA 1.624 57.509 56.287 -0.669 0.000 0.939 76 K CB -0.305 31.779 32.500 -0.692 0.000 0.717 76 K HN 0.535 nan 8.250 nan 0.000 0.438 77 S N 0.329 115.894 115.700 -0.226 0.000 2.453 77 S HA -0.134 4.338 4.470 0.003 0.000 0.231 77 S C 2.252 176.873 174.600 0.034 0.000 1.005 77 S CA 0.900 59.066 58.200 -0.058 0.000 0.949 77 S CB -0.504 62.640 63.200 -0.094 0.000 0.774 77 S HN 0.377 nan 8.310 nan 0.000 0.510 78 C N -0.205 119.012 119.300 -0.138 0.000 2.507 78 C HA 0.416 4.878 4.460 0.003 0.000 0.280 78 C C 1.588 176.291 174.990 -0.478 0.000 1.345 78 C CA 0.089 58.891 59.018 -0.360 0.000 1.736 78 C CB -1.095 26.312 27.740 -0.556 0.000 2.060 78 C HN 0.597 nan 8.230 nan 0.000 0.498 79 F N -0.231 119.727 119.950 0.013 0.000 2.752 79 F HA 0.262 4.790 4.527 0.002 0.000 0.310 79 F C 2.152 177.976 175.800 0.040 0.000 1.097 79 F CA 0.172 58.193 58.000 0.034 0.000 1.238 79 F CB -0.708 38.201 39.000 -0.152 0.000 1.061 79 F HN 0.148 nan 8.300 nan 0.000 0.591 80 Q N 1.355 121.204 119.800 0.083 0.000 2.084 80 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 80 Q C -0.838 175.238 176.000 0.126 0.000 0.978 80 Q CA 2.044 57.879 55.803 0.053 0.000 0.844 80 Q CB -0.921 27.790 28.738 -0.046 0.000 0.898 80 Q HN 0.161 nan 8.270 nan 0.000 0.426 81 P HA -0.169 nan 4.420 nan 0.000 0.218 81 P C 1.084 178.459 177.300 0.126 0.000 1.148 81 P CA 0.934 64.102 63.100 0.114 0.000 0.822 81 P CB -0.017 31.732 31.700 0.081 0.000 0.784 82 L N -2.145 119.166 121.223 0.148 0.000 2.049 82 L HA 0.047 4.388 4.340 0.003 0.000 0.203 82 L C 2.014 178.928 176.870 0.074 0.000 1.074 82 L CA 1.800 56.679 54.840 0.066 0.000 0.749 82 L CB -1.288 40.818 42.059 0.078 0.000 0.907 82 L HN -0.184 nan 8.230 nan 0.000 0.439 83 F N -0.073 119.883 119.950 0.010 0.000 2.407 83 F HA 0.004 4.534 4.527 0.004 0.000 0.299 83 F C 2.093 177.896 175.800 0.005 0.000 1.097 83 F CA 0.794 58.779 58.000 -0.024 0.000 1.422 83 F CB -0.227 38.746 39.000 -0.045 0.000 1.067 83 F HN 0.031 nan 8.300 nan 0.000 0.539 84 R N -0.855 119.758 120.500 0.189 0.000 2.362 84 R HA 0.073 4.414 4.340 0.003 0.000 0.227 84 R C -0.122 176.260 176.300 0.136 0.000 0.905 84 R CA -0.329 55.847 56.100 0.127 0.000 1.067 84 R CB -0.847 29.511 30.300 0.097 0.000 1.078 84 R HN 0.116 nan 8.270 nan 0.000 0.516 85 F N 1.058 121.006 119.950 -0.003 0.000 2.608 85 F HA 0.037 4.569 4.527 0.009 0.000 0.380 85 F C 1.679 177.466 175.800 -0.021 0.000 1.083 85 F CA 0.174 58.164 58.000 -0.016 0.000 1.266 85 F CB 0.768 39.744 39.000 -0.040 0.000 1.076 85 F HN 0.132 nan 8.300 nan 0.000 0.574 86 G N 3.783 112.268 108.800 -0.526 0.000 2.476 86 G HA2 -0.306 3.655 3.960 0.003 0.000 0.218 86 G HA3 -0.306 3.655 3.960 0.003 0.000 0.218 86 G C 1.250 175.979 174.900 -0.285 0.000 1.164 86 G CA 1.034 45.920 45.100 -0.357 0.000 0.768 86 G HN 0.682 nan 8.290 nan 0.000 0.560 87 D N -0.244 119.903 120.400 -0.422 0.000 2.219 87 D HA -0.042 4.600 4.640 0.003 0.000 0.205 87 D C 2.275 178.586 176.300 0.019 0.000 0.970 87 D CA 0.724 54.655 54.000 -0.115 0.000 0.851 87 D CB -0.153 40.643 40.800 -0.007 0.000 0.943 87 D HN 0.303 nan 8.370 nan 0.000 0.488 88 M N 0.582 120.235 119.600 0.088 0.000 2.156 88 M HA -0.084 4.397 4.480 0.003 0.000 0.264 88 M C 1.885 178.158 176.300 -0.046 0.000 1.067 88 M CA 1.381 56.675 55.300 -0.010 0.000 1.131 88 M CB -0.156 32.399 32.600 -0.075 0.000 1.368 88 M HN -0.147 nan 8.290 nan 0.000 0.416 89 Q N -0.074 119.717 119.800 -0.014 0.000 2.112 89 Q HA -0.229 4.113 4.340 0.003 0.000 0.206 89 Q C 1.933 177.949 176.000 0.026 0.000 0.987 89 Q CA 1.838 57.650 55.803 0.015 0.000 0.858 89 Q CB -0.364 28.383 28.738 0.016 0.000 0.905 89 Q HN 0.581 nan 8.270 nan 0.000 0.420 90 E N 0.289 120.493 120.200 0.007 0.000 2.077 90 E HA -0.179 4.172 4.350 0.003 0.000 0.193 90 E C 2.009 178.634 176.600 0.042 0.000 0.989 90 E CA 0.881 57.292 56.400 0.017 0.000 0.800 90 E CB -0.079 29.621 29.700 -0.000 0.000 0.746 90 E HN 0.343 nan 8.360 nan 0.000 0.452 91 I N 1.170 121.762 120.570 0.037 0.000 2.353 91 I HA -0.167 4.004 4.170 0.003 0.000 0.248 91 I C 2.465 178.676 176.117 0.156 0.000 1.119 91 I CA 0.999 62.339 61.300 0.068 0.000 1.417 91 I CB -0.746 37.270 38.000 0.026 0.000 1.078 91 I HN 0.146 nan 8.210 nan 0.000 0.421 92 I N -1.438 119.204 120.570 0.120 0.000 4.018 92 I HA 0.050 4.222 4.170 0.003 0.000 0.337 92 I C 2.018 178.316 176.117 0.300 0.000 1.327 92 I CA 0.021 61.468 61.300 0.246 0.000 1.100 92 I CB -0.444 37.586 38.000 0.050 0.000 1.025 92 I HN 0.179 nan 8.210 nan 0.000 0.396 93 Q N 1.439 121.350 119.800 0.185 0.000 2.197 93 Q HA -0.198 4.143 4.340 0.003 0.000 0.207 93 Q C 0.944 177.021 176.000 0.128 0.000 0.984 93 Q CA 1.843 57.733 55.803 0.144 0.000 0.869 93 Q CB -0.628 28.164 28.738 0.090 0.000 0.906 93 Q HN 0.522 nan 8.270 nan 0.000 0.426 94 N N -0.573 118.174 118.700 0.078 0.000 2.280 94 N HA 0.151 4.893 4.740 0.003 0.000 0.192 94 N C -0.815 174.604 175.510 -0.151 0.000 1.109 94 N CA 0.101 53.116 53.050 -0.058 0.000 0.855 94 N CB 0.294 38.693 38.487 -0.148 0.000 0.974 94 N HN 0.115 nan 8.380 nan 0.000 0.482 95 F N 0.269 120.251 119.950 0.054 0.000 2.375 95 F HA 0.227 4.755 4.527 0.001 0.000 0.333 95 F C 0.815 176.654 175.800 0.064 0.000 1.104 95 F CA -0.723 57.306 58.000 0.050 0.000 1.149 95 F CB 1.026 40.071 39.000 0.074 0.000 1.190 95 F HN -0.335 nan 8.300 nan 0.000 0.533 96 V N 4.220 124.256 119.914 0.204 0.000 2.686 96 V HA 0.417 4.539 4.120 0.003 0.000 0.295 96 V C -0.479 175.725 176.094 0.183 0.000 1.055 96 V CA -0.348 62.053 62.300 0.168 0.000 1.050 96 V CB 0.930 32.792 31.823 0.066 0.000 0.984 96 V HN 0.681 nan 8.190 nan 0.000 0.482 97 R N 4.002 124.591 120.500 0.148 0.000 2.494 97 R HA 0.692 5.033 4.340 0.003 0.000 0.305 97 R C -1.380 174.820 176.300 -0.167 0.000 0.959 97 R CA -0.426 55.641 56.100 -0.055 0.000 0.864 97 R CB 2.191 32.413 30.300 -0.130 0.000 1.159 97 R HN 0.521 nan 8.270 nan 0.000 0.446 98 V N 4.277 123.985 119.914 -0.345 0.000 2.349 98 V HA 0.310 4.432 4.120 0.003 0.000 0.284 98 V C -0.621 175.030 176.094 -0.737 0.000 1.014 98 V CA -0.812 61.276 62.300 -0.352 0.000 0.826 98 V CB 1.163 32.907 31.823 -0.131 0.000 1.009 98 V HN 0.700 nan 8.190 nan 0.000 0.431 99 H N 3.589 122.395 119.070 -0.440 0.000 2.581 99 H HA 0.435 4.993 4.556 0.002 0.000 0.308 99 H C -0.346 174.710 175.328 -0.454 0.000 1.040 99 H CA -0.370 55.343 56.048 -0.558 0.000 1.231 99 H CB 2.002 31.268 29.762 -0.826 0.000 1.396 99 H HN 0.387 nan 8.280 nan 0.000 0.467 100 V N 4.108 123.817 119.914 -0.342 0.000 2.583 100 V HA 0.024 4.145 4.120 0.003 0.000 0.287 100 V C 0.579 176.626 176.094 -0.077 0.000 1.051 100 V CA -0.307 61.819 62.300 -0.289 0.000 1.010 100 V CB 1.227 32.700 31.823 -0.582 0.000 0.988 100 V HN 0.669 nan 8.190 nan 0.000 0.478 101 D N 3.255 123.669 120.400 0.024 0.000 2.303 101 D HA 0.536 5.178 4.640 0.003 0.000 0.236 101 D C 0.230 176.599 176.300 0.115 0.000 1.068 101 D CA -0.012 54.089 54.000 0.168 0.000 0.830 101 D CB 1.995 42.879 40.800 0.140 0.000 1.109 101 D HN 0.720 nan 8.370 nan 0.000 0.496 102 A N 3.850 126.801 122.820 0.218 0.000 2.448 102 A HA 0.333 4.655 4.320 0.003 0.000 0.239 102 A C -2.189 175.515 177.584 0.200 0.000 1.080 102 A CA -0.811 51.285 52.037 0.098 0.000 0.779 102 A CB -0.282 18.670 19.000 -0.080 0.000 1.026 102 A HN 0.302 nan 8.150 nan 0.000 0.499 103 P HA 0.217 nan 4.420 nan 0.000 0.262 103 P C 0.945 178.541 177.300 0.494 0.000 1.182 103 P CA 1.977 65.275 63.100 0.330 0.000 0.761 103 P CB 0.468 32.328 31.700 0.268 0.000 0.795 104 G N 2.989 111.946 108.800 0.262 0.000 2.162 104 G HA2 -0.285 3.677 3.960 0.003 0.000 0.260 104 G HA3 -0.285 3.677 3.960 0.003 0.000 0.260 104 G C 0.676 175.596 174.900 0.033 0.000 0.976 104 G CA 0.161 45.265 45.100 0.007 0.000 0.655 104 G HN 0.433 nan 8.290 nan 0.000 0.533 105 M N 0.742 120.400 119.600 0.097 0.000 2.367 105 M HA 0.212 4.693 4.480 0.003 0.000 0.256 105 M C 1.153 177.448 176.300 -0.008 0.000 1.091 105 M CA 0.324 55.657 55.300 0.056 0.000 1.049 105 M CB -0.375 32.307 32.600 0.137 0.000 1.406 105 M HN 0.566 nan 8.290 nan 0.000 0.498 106 E N 2.030 122.237 120.200 0.012 0.000 2.418 106 E HA -0.015 4.337 4.350 0.003 0.000 0.261 106 E C -0.381 176.198 176.600 -0.035 0.000 1.070 106 E CA -0.003 56.398 56.400 0.002 0.000 0.931 106 E CB 0.886 30.596 29.700 0.016 0.000 0.954 106 E HN 0.099 nan 8.360 nan 0.000 0.439 107 E N 1.063 121.242 120.200 -0.035 0.000 2.558 107 E HA 0.118 4.470 4.350 0.003 0.000 0.255 107 E C 0.888 177.460 176.600 -0.047 0.000 0.968 107 E CA 1.640 58.009 56.400 -0.051 0.000 0.939 107 E CB -0.423 29.251 29.700 -0.042 0.000 0.921 107 E HN 0.770 nan 8.360 nan 0.000 0.477 108 G N 2.675 111.441 108.800 -0.057 0.000 2.176 108 G HA2 -0.278 3.684 3.960 0.003 0.000 0.253 108 G HA3 -0.278 3.684 3.960 0.003 0.000 0.253 108 G C 0.425 175.278 174.900 -0.079 0.000 0.979 108 G CA 0.138 45.203 45.100 -0.059 0.000 0.641 108 G HN 1.056 nan 8.290 nan 0.000 0.530 109 A N 0.976 123.739 122.820 -0.095 0.000 2.567 109 A HA 0.529 4.851 4.320 0.003 0.000 0.240 109 A C -0.851 176.621 177.584 -0.186 0.000 1.053 109 A CA 0.219 52.166 52.037 -0.149 0.000 0.755 109 A CB -0.042 18.857 19.000 -0.168 0.000 0.978 109 A HN 0.294 nan 8.150 nan 0.000 0.507 110 P HA 0.233 nan 4.420 nan 0.000 0.269 110 P C -0.571 176.517 177.300 -0.354 0.000 1.215 110 P CA -0.310 62.651 63.100 -0.232 0.000 0.780 110 P CB 0.438 32.011 31.700 -0.212 0.000 0.898 111 V N 3.624 123.399 119.914 -0.231 0.000 2.455 111 V HA 0.098 4.220 4.120 0.003 0.000 0.273 111 V C 0.388 176.373 176.094 -0.181 0.000 1.045 111 V CA -0.139 62.039 62.300 -0.203 0.000 0.976 111 V CB -0.979 30.800 31.823 -0.074 0.000 0.993 111 V HN 0.327 nan 8.190 nan 0.000 0.475 112 F N 6.494 126.371 119.950 -0.121 0.000 2.602 112 F HA 0.229 4.757 4.527 0.003 0.000 0.367 112 F C -1.437 174.335 175.800 -0.047 0.000 1.126 112 F CA -1.774 56.097 58.000 -0.215 0.000 1.321 112 F CB -0.478 38.211 39.000 -0.518 0.000 1.094 112 F HN 0.344 nan 8.300 nan 0.000 0.594 113 P HA 0.073 nan 4.420 nan 0.000 0.271 113 P C -0.524 176.901 177.300 0.208 0.000 1.216 113 P CA -0.471 62.734 63.100 0.176 0.000 0.776 113 P CB 0.544 32.346 31.700 0.170 0.000 0.881 114 L N 2.663 123.978 121.223 0.153 0.000 2.540 114 L HA 0.250 4.592 4.340 0.003 0.000 0.276 114 L C 1.415 178.373 176.870 0.147 0.000 1.212 114 L CA 2.207 57.134 54.840 0.145 0.000 0.893 114 L CB -0.897 41.224 42.059 0.103 0.000 1.138 114 L HN 0.809 nan 8.230 nan 0.000 0.491 115 G N 2.685 111.576 108.800 0.152 0.000 2.238 115 G HA2 -0.320 3.641 3.960 0.003 0.000 0.217 115 G HA3 -0.320 3.641 3.960 0.003 0.000 0.217 115 G C 0.136 175.118 174.900 0.138 0.000 0.996 115 G CA 0.060 45.232 45.100 0.119 0.000 0.632 115 G HN 0.783 nan 8.290 nan 0.000 0.503 116 Y N 2.793 123.131 120.300 0.063 0.000 2.810 116 Y HA 0.376 4.927 4.550 0.003 0.000 0.332 116 Y C 0.867 176.772 175.900 0.009 0.000 1.243 116 Y CA 0.858 58.969 58.100 0.019 0.000 1.537 116 Y CB 0.478 38.945 38.460 0.013 0.000 1.265 116 Y HN 0.344 nan 8.280 nan 0.000 0.572 117 Q N 6.396 125.913 119.800 -0.472 0.000 2.377 117 Q HA 0.093 4.435 4.340 0.003 0.000 0.249 117 Q C -1.304 174.486 176.000 -0.349 0.000 1.005 117 Q CA -0.457 55.174 55.803 -0.287 0.000 0.912 117 Q CB 0.691 29.278 28.738 -0.251 0.000 1.223 117 Q HN 0.680 nan 8.270 nan 0.000 0.459 118 Y N 4.186 124.415 120.300 -0.119 0.000 2.336 118 Y HA 0.203 4.755 4.550 0.002 0.000 0.331 118 Y C -2.064 173.819 175.900 -0.028 0.000 1.211 118 Y CA -1.997 56.106 58.100 0.005 0.000 1.346 118 Y CB 0.711 39.264 38.460 0.156 0.000 1.271 118 Y HN 0.471 nan 8.280 nan 0.000 0.538 119 P HA -0.003 nan 4.420 nan 0.000 0.266 119 P C -0.912 176.336 177.300 -0.085 0.000 1.195 119 P CA 0.069 62.993 63.100 -0.293 0.000 0.768 119 P CB 0.469 31.939 31.700 -0.383 0.000 0.838 120 S N 2.554 118.187 115.700 -0.112 0.000 2.596 120 S HA 0.099 4.571 4.470 0.003 0.000 0.260 120 S C 1.385 175.965 174.600 -0.034 0.000 1.336 120 S CA -0.441 57.728 58.200 -0.051 0.000 0.993 120 S CB -0.029 63.114 63.200 -0.096 0.000 0.923 120 S HN 0.319 nan 8.310 nan 0.000 0.567 121 L N 0.290 121.509 121.223 -0.008 0.000 2.083 121 L HA -0.108 4.234 4.340 0.003 0.000 0.209 121 L C 2.088 178.984 176.870 0.043 0.000 1.083 121 L CA 1.463 56.322 54.840 0.031 0.000 0.752 121 L CB -0.819 41.184 42.059 -0.095 0.000 0.899 121 L HN 0.670 nan 8.230 nan 0.000 0.433 122 D N -0.110 120.298 120.400 0.014 0.000 2.117 122 D HA -0.183 4.459 4.640 0.003 0.000 0.197 122 D C 2.308 178.553 176.300 -0.092 0.000 0.987 122 D CA 1.077 55.082 54.000 0.009 0.000 0.829 122 D CB -0.091 40.704 40.800 -0.008 0.000 0.961 122 D HN 0.370 nan 8.370 nan 0.000 0.460 123 Q N -0.131 119.511 119.800 -0.264 0.000 2.119 123 Q HA -0.034 4.308 4.340 0.003 0.000 0.201 123 Q C 2.413 178.232 176.000 -0.302 0.000 0.972 123 Q CA 0.591 56.012 55.803 -0.637 0.000 0.847 123 Q CB -0.007 28.059 28.738 -1.120 0.000 0.903 123 Q HN 0.310 nan 8.270 nan 0.000 0.433 124 L N -0.009 121.141 121.223 -0.122 0.000 2.093 124 L HA -0.161 4.180 4.340 0.003 0.000 0.208 124 L C 2.470 179.382 176.870 0.070 0.000 1.085 124 L CA 0.899 55.748 54.840 0.016 0.000 0.755 124 L CB -0.551 41.528 42.059 0.034 0.000 0.904 124 L HN 0.217 nan 8.230 nan 0.000 0.435 125 A N -0.370 122.481 122.820 0.052 0.000 1.972 125 A HA -0.211 4.111 4.320 0.003 0.000 0.219 125 A C 1.782 179.494 177.584 0.213 0.000 1.169 125 A CA 1.786 53.902 52.037 0.132 0.000 0.635 125 A CB -0.426 18.659 19.000 0.143 0.000 0.810 125 A HN 0.331 nan 8.150 nan 0.000 0.446 126 D N -0.579 119.932 120.400 0.184 0.000 2.371 126 D HA -0.013 4.628 4.640 0.003 0.000 0.221 126 D C 1.710 178.184 176.300 0.290 0.000 0.986 126 D CA 0.744 54.908 54.000 0.273 0.000 0.899 126 D CB -0.182 40.825 40.800 0.345 0.000 0.902 126 D HN 0.545 nan 8.370 nan 0.000 0.530 127 M N -0.582 119.168 119.600 0.249 0.000 2.447 127 M HA 0.077 4.559 4.480 0.003 0.000 0.264 127 M C 1.975 178.334 176.300 0.099 0.000 1.095 127 M CA 0.424 55.842 55.300 0.197 0.000 1.125 127 M CB 0.273 33.001 32.600 0.215 0.000 1.389 127 M HN -0.036 nan 8.290 nan 0.000 0.459 128 I N 0.761 121.370 120.570 0.066 0.000 2.208 128 I HA -0.210 3.961 4.170 0.003 0.000 0.245 128 I C -0.604 175.393 176.117 -0.201 0.000 1.097 128 I CA 1.510 62.726 61.300 -0.140 0.000 1.363 128 I CB -1.721 35.994 38.000 -0.475 0.000 1.051 128 I HN 0.137 nan 8.210 nan 0.000 0.413 129 P HA -0.132 nan 4.420 nan 0.000 0.216 129 P C 1.683 178.943 177.300 -0.066 0.000 1.150 129 P CA 1.398 64.451 63.100 -0.079 0.000 0.837 129 P CB -0.180 31.482 31.700 -0.064 0.000 0.786 130 C N -1.244 118.042 119.300 -0.023 0.000 2.429 130 C HA -0.097 4.364 4.460 0.003 0.000 0.277 130 C C 2.635 177.600 174.990 -0.042 0.000 1.262 130 C CA 0.444 59.460 59.018 -0.004 0.000 1.733 130 C CB -1.784 25.974 27.740 0.030 0.000 2.010 130 C HN 0.189 nan 8.230 nan 0.000 0.483 131 I N 0.830 121.304 120.570 -0.160 0.000 2.179 131 I HA -0.196 3.976 4.170 0.003 0.000 0.242 131 I C 2.453 178.385 176.117 -0.310 0.000 1.088 131 I CA 1.607 62.644 61.300 -0.437 0.000 1.357 131 I CB -0.441 37.197 38.000 -0.603 0.000 1.051 131 I HN 0.312 nan 8.210 nan 0.000 0.409 132 L N -0.074 121.021 121.223 -0.213 0.000 2.141 132 L HA -0.198 4.144 4.340 0.003 0.000 0.209 132 L C 2.609 179.431 176.870 -0.081 0.000 1.094 132 L CA 1.230 55.982 54.840 -0.147 0.000 0.763 132 L CB -0.546 41.422 42.059 -0.152 0.000 0.908 132 L HN 0.302 nan 8.230 nan 0.000 0.437 133 Q N -0.964 118.807 119.800 -0.048 0.000 2.084 133 Q HA -0.256 4.085 4.340 0.003 0.000 0.202 133 Q C 2.104 178.114 176.000 0.017 0.000 0.978 133 Q CA 1.916 57.714 55.803 -0.009 0.000 0.844 133 Q CB -0.307 28.433 28.738 0.004 0.000 0.898 133 Q HN 0.452 nan 8.270 nan 0.000 0.426 134 Y N 0.988 121.232 120.300 -0.092 0.000 2.165 134 Y HA -0.205 4.346 4.550 0.002 0.000 0.286 134 Y C 1.599 177.419 175.900 -0.134 0.000 1.155 134 Y CA 1.422 59.487 58.100 -0.058 0.000 1.164 134 Y CB -0.021 38.458 38.460 0.032 0.000 0.978 134 Y HN 0.016 nan 8.280 nan 0.000 0.513 135 L N 0.256 121.434 121.223 -0.074 0.000 2.418 135 L HA -0.068 4.273 4.340 0.003 0.000 0.218 135 L C 0.858 177.499 176.870 -0.382 0.000 1.125 135 L CA 0.910 55.473 54.840 -0.461 0.000 0.835 135 L CB -0.536 40.895 42.059 -1.046 0.000 0.953 135 L HN 0.291 nan 8.230 nan 0.000 0.454 136 N N 0.320 118.932 118.700 -0.145 0.000 2.725 136 N HA -0.244 4.497 4.740 0.003 0.000 0.251 136 N C -1.154 174.518 175.510 0.270 0.000 1.031 136 N CA 0.406 53.475 53.050 0.033 0.000 0.720 136 N CB -1.078 37.431 38.487 0.036 0.000 0.930 136 N HN 0.010 nan 8.380 nan 0.000 0.543 137 F N -0.178 119.781 119.950 0.015 0.000 2.361 137 F HA 0.377 4.906 4.527 0.003 0.000 0.364 137 F C 1.653 177.455 175.800 0.003 0.000 1.117 137 F CA -1.345 56.668 58.000 0.021 0.000 1.071 137 F CB 1.398 40.421 39.000 0.038 0.000 1.188 137 F HN -0.027 nan 8.300 nan 0.000 0.464 138 S N 0.969 116.775 115.700 0.177 0.000 2.501 138 S HA 0.026 4.497 4.470 0.003 0.000 0.220 138 S C 0.718 175.367 174.600 0.082 0.000 0.997 138 S CA 0.561 58.821 58.200 0.100 0.000 0.919 138 S CB 0.064 63.307 63.200 0.072 0.000 0.778 138 S HN 0.728 nan 8.310 nan 0.000 0.523 139 T N 0.526 115.128 114.554 0.080 0.000 2.912 139 T HA 0.750 5.101 4.350 0.003 0.000 0.299 139 T C -0.635 174.110 174.700 0.074 0.000 1.052 139 T CA -0.975 61.167 62.100 0.069 0.000 0.996 139 T CB 1.690 70.589 68.868 0.052 0.000 1.070 139 T HN 0.245 nan 8.240 nan 0.000 0.465 140 I N -0.559 120.059 120.570 0.081 0.000 2.969 140 I HA 0.723 4.895 4.170 0.003 0.000 0.307 140 I C -1.427 174.763 176.117 0.122 0.000 1.149 140 I CA -1.801 59.557 61.300 0.098 0.000 1.008 140 I CB 2.141 40.157 38.000 0.027 0.000 1.232 140 I HN 0.480 nan 8.210 nan 0.000 0.435 141 I N 3.149 123.807 120.570 0.147 0.000 2.328 141 I HA 0.406 4.577 4.170 0.003 0.000 0.287 141 I C 0.636 176.873 176.117 0.199 0.000 1.012 141 I CA -0.073 61.330 61.300 0.172 0.000 1.195 141 I CB 0.951 39.041 38.000 0.150 0.000 1.350 141 I HN 0.858 nan 8.210 nan 0.000 0.464 142 G N 5.832 114.755 108.800 0.204 0.000 2.372 142 G HA2 0.504 4.466 3.960 0.003 0.000 0.283 142 G HA3 0.504 4.466 3.960 0.003 0.000 0.283 142 G C -0.630 174.392 174.900 0.203 0.000 1.177 142 G CA -0.215 45.028 45.100 0.238 0.000 0.842 142 G HN 0.351 nan 8.290 nan 0.000 0.503 143 V N 1.818 121.863 119.914 0.218 0.000 2.409 143 V HA 0.745 4.866 4.120 0.003 0.000 0.290 143 V C 0.556 176.825 176.094 0.293 0.000 1.017 143 V CA -0.407 62.029 62.300 0.227 0.000 0.841 143 V CB 1.237 33.225 31.823 0.274 0.000 1.003 143 V HN 1.031 nan 8.190 nan 0.000 0.426 144 G N 2.915 111.925 108.800 0.351 0.000 2.519 144 G HA2 0.710 4.671 3.960 0.003 0.000 0.307 144 G HA3 0.710 4.671 3.960 0.003 0.000 0.307 144 G C -1.466 173.668 174.900 0.391 0.000 1.266 144 G CA -0.682 44.684 45.100 0.443 0.000 0.970 144 G HN 0.488 nan 8.290 nan 0.000 0.481 145 V N 1.563 121.698 119.914 0.368 0.000 2.487 145 V HA 0.757 4.879 4.120 0.003 0.000 0.298 145 V C 1.157 177.310 176.094 0.099 0.000 1.028 145 V CA 0.748 63.147 62.300 0.165 0.000 0.860 145 V CB 0.460 32.301 31.823 0.029 0.000 0.991 145 V HN 1.815 nan 8.190 nan 0.000 0.427 146 G N 4.825 113.631 108.800 0.009 0.000 2.596 146 G HA2 -0.216 3.746 3.960 0.003 0.000 0.304 146 G HA3 -0.216 3.746 3.960 0.003 0.000 0.304 146 G C 1.242 176.172 174.900 0.051 0.000 1.189 146 G CA 0.628 45.681 45.100 -0.079 0.000 0.986 146 G HN 1.556 nan 8.290 nan 0.000 0.548 147 A N -0.096 122.703 122.820 -0.035 0.000 1.948 147 A HA 0.158 4.479 4.320 0.003 0.000 0.220 147 A C 3.016 180.734 177.584 0.223 0.000 1.177 147 A CA 3.071 55.170 52.037 0.103 0.000 0.636 147 A CB -1.263 17.655 19.000 -0.136 0.000 0.815 147 A HN 2.216 nan 8.150 nan 0.000 0.449 148 G N -0.688 108.264 108.800 0.253 0.000 2.422 148 G HA2 -0.003 3.958 3.960 0.003 0.000 0.218 148 G HA3 -0.003 3.958 3.960 0.003 0.000 0.218 148 G C 1.715 176.754 174.900 0.231 0.000 1.146 148 G CA 1.408 46.678 45.100 0.283 0.000 0.769 148 G HN 0.831 nan 8.290 nan 0.000 0.547 149 A N -0.117 122.846 122.820 0.238 0.000 1.930 149 A HA -0.015 4.307 4.320 0.003 0.000 0.217 149 A C 2.190 179.899 177.584 0.209 0.000 1.175 149 A CA 1.657 53.822 52.037 0.214 0.000 0.627 149 A CB -0.636 18.470 19.000 0.177 0.000 0.815 149 A HN 0.456 nan 8.150 nan 0.000 0.443 150 Y N 0.517 120.880 120.300 0.105 0.000 2.145 150 Y HA -0.193 4.359 4.550 0.003 0.000 0.286 150 Y C 2.009 177.925 175.900 0.027 0.000 1.145 150 Y CA 1.784 59.923 58.100 0.065 0.000 1.148 150 Y CB -0.313 38.192 38.460 0.075 0.000 0.981 150 Y HN 0.269 nan 8.280 nan 0.000 0.507 151 I N -0.292 120.436 120.570 0.264 0.000 2.163 151 I HA -0.366 3.806 4.170 0.003 0.000 0.243 151 I C 2.328 178.475 176.117 0.051 0.000 1.085 151 I CA 1.569 62.913 61.300 0.073 0.000 1.347 151 I CB -0.489 37.317 38.000 -0.323 0.000 1.044 151 I HN 0.249 nan 8.210 nan 0.000 0.408 152 L N -0.352 120.924 121.223 0.089 0.000 2.093 152 L HA -0.161 4.181 4.340 0.003 0.000 0.208 152 L C 2.645 179.616 176.870 0.168 0.000 1.085 152 L CA 0.986 55.936 54.840 0.184 0.000 0.755 152 L CB -0.509 41.688 42.059 0.229 0.000 0.904 152 L HN 0.186 nan 8.230 nan 0.000 0.435 153 S N -0.277 115.477 115.700 0.091 0.000 2.368 153 S HA -0.207 4.264 4.470 0.003 0.000 0.225 153 S C 2.022 176.582 174.600 -0.066 0.000 1.030 153 S CA 1.309 59.541 58.200 0.053 0.000 0.999 153 S CB -0.230 63.007 63.200 0.062 0.000 0.844 153 S HN 0.290 nan 8.310 nan 0.000 0.459 154 R N 0.869 121.276 120.500 -0.156 0.000 2.073 154 R HA -0.100 4.241 4.340 0.003 0.000 0.234 154 R C 1.992 178.265 176.300 -0.045 0.000 1.134 154 R CA 1.569 57.577 56.100 -0.152 0.000 0.952 154 R CB -1.221 29.007 30.300 -0.120 0.000 0.850 154 R HN 0.490 nan 8.270 nan 0.000 0.433 155 Y N 0.385 120.670 120.300 -0.026 0.000 2.114 155 Y HA -0.207 4.345 4.550 0.003 0.000 0.282 155 Y C 2.027 177.944 175.900 0.028 0.000 1.165 155 Y CA 2.096 60.213 58.100 0.028 0.000 1.148 155 Y CB -0.770 37.702 38.460 0.020 0.000 0.972 155 Y HN 0.182 nan 8.280 nan 0.000 0.504 156 A N 0.146 122.889 122.820 -0.128 0.000 1.898 156 A HA -0.136 4.186 4.320 0.003 0.000 0.216 156 A C 2.316 179.790 177.584 -0.184 0.000 1.181 156 A CA 1.728 53.676 52.037 -0.148 0.000 0.620 156 A CB -1.118 17.899 19.000 0.029 0.000 0.819 156 A HN 0.561 nan 8.150 nan 0.000 0.442 157 L N -0.248 120.885 121.223 -0.151 0.000 2.083 157 L HA -0.192 4.150 4.340 0.003 0.000 0.209 157 L C 2.164 178.888 176.870 -0.243 0.000 1.083 157 L CA 1.129 55.875 54.840 -0.157 0.000 0.752 157 L CB -0.565 41.409 42.059 -0.143 0.000 0.899 157 L HN 0.364 nan 8.230 nan 0.000 0.433 158 N N -1.197 117.300 118.700 -0.337 0.000 2.216 158 N HA -0.083 4.658 4.740 0.003 0.000 0.183 158 N C 0.599 175.585 175.510 -0.873 0.000 1.017 158 N CA 1.092 53.825 53.050 -0.528 0.000 0.861 158 N CB 0.017 38.228 38.487 -0.461 0.000 0.986 158 N HN 0.350 nan 8.380 nan 0.000 0.428 159 H N -0.803 118.004 119.070 -0.437 0.000 2.511 159 H HA 0.214 4.772 4.556 0.003 0.000 0.228 159 H C -1.697 173.454 175.328 -0.296 0.000 1.424 159 H CA -1.169 54.652 56.048 -0.380 0.000 1.321 159 H CB 1.476 30.936 29.762 -0.504 0.000 1.720 159 H HN 0.153 nan 8.280 nan 0.000 0.512 160 P HA -0.128 nan 4.420 nan 0.000 0.220 160 P C 1.033 178.318 177.300 -0.025 0.000 1.148 160 P CA 1.043 64.095 63.100 -0.080 0.000 0.803 160 P CB 0.330 31.989 31.700 -0.070 0.000 0.782 161 D N -0.349 120.045 120.400 -0.009 0.000 2.378 161 D HA -0.082 4.559 4.640 0.003 0.000 0.227 161 D C 1.210 177.530 176.300 0.034 0.000 1.012 161 D CA 1.102 55.110 54.000 0.014 0.000 0.905 161 D CB -1.241 39.569 40.800 0.017 0.000 0.895 161 D HN 0.250 nan 8.370 nan 0.000 0.532 162 T N -2.913 111.670 114.554 0.049 0.000 3.054 162 T HA 0.299 4.651 4.350 0.003 0.000 0.255 162 T C 0.415 175.180 174.700 0.109 0.000 1.035 162 T CA -0.430 61.723 62.100 0.088 0.000 0.941 162 T CB 0.120 69.074 68.868 0.144 0.000 1.026 162 T HN -0.069 nan 8.240 nan 0.000 0.533 163 V N 2.069 122.034 119.914 0.085 0.000 2.350 163 V HA 0.377 4.498 4.120 0.003 0.000 0.285 163 V C 0.555 176.692 176.094 0.071 0.000 1.014 163 V CA -0.629 61.732 62.300 0.102 0.000 0.831 163 V CB 1.507 33.397 31.823 0.111 0.000 1.000 163 V HN 0.364 nan 8.190 nan 0.000 0.433 164 E N 3.214 123.458 120.200 0.073 0.000 2.385 164 E HA 0.328 4.680 4.350 0.003 0.000 0.194 164 E C 0.909 177.533 176.600 0.039 0.000 1.013 164 E CA 0.611 57.036 56.400 0.042 0.000 0.866 164 E CB 0.803 30.524 29.700 0.035 0.000 0.832 164 E HN 0.855 nan 8.360 nan 0.000 0.500 165 G N 0.289 109.161 108.800 0.120 0.000 2.368 165 G HA2 0.466 4.427 3.960 0.003 0.000 0.293 165 G HA3 0.466 4.427 3.960 0.003 0.000 0.293 165 G C -1.895 173.177 174.900 0.286 0.000 1.467 165 G CA -0.909 44.334 45.100 0.238 0.000 0.804 165 G HN -0.022 nan 8.290 nan 0.000 0.535 166 L N 0.135 121.531 121.223 0.288 0.000 2.431 166 L HA 0.635 4.977 4.340 0.003 0.000 0.266 166 L C -0.552 176.237 176.870 -0.135 0.000 0.978 166 L CA -1.179 53.726 54.840 0.108 0.000 0.822 166 L CB 2.526 44.637 42.059 0.086 0.000 1.310 166 L HN 0.360 nan 8.230 nan 0.000 0.409 167 V N 4.695 124.491 119.914 -0.196 0.000 2.328 167 V HA 0.408 4.530 4.120 0.003 0.000 0.278 167 V C -0.147 175.909 176.094 -0.064 0.000 1.021 167 V CA -0.301 61.796 62.300 -0.337 0.000 0.838 167 V CB 1.506 33.034 31.823 -0.492 0.000 0.999 167 V HN 0.480 nan 8.190 nan 0.000 0.447 168 L N 6.709 127.897 121.223 -0.058 0.000 2.318 168 L HA 0.589 4.930 4.340 0.003 0.000 0.277 168 L C -0.553 176.345 176.870 0.048 0.000 1.008 168 L CA -0.279 54.582 54.840 0.036 0.000 0.846 168 L CB 1.488 43.559 42.059 0.020 0.000 1.220 168 L HN 0.489 nan 8.230 nan 0.000 0.423 169 I N 4.166 124.795 120.570 0.098 0.000 2.331 169 I HA 0.269 4.441 4.170 0.003 0.000 0.292 169 I C 0.118 176.266 176.117 0.052 0.000 0.998 169 I CA -0.403 60.949 61.300 0.088 0.000 1.267 169 I CB 1.004 39.077 38.000 0.121 0.000 1.386 169 I HN 0.626 nan 8.210 nan 0.000 0.476 170 N N 3.585 122.311 118.700 0.044 0.000 2.747 170 N HA -0.208 4.534 4.740 0.003 0.000 0.249 170 N C -0.375 175.101 175.510 -0.058 0.000 1.107 170 N CA 0.503 53.549 53.050 -0.006 0.000 0.707 170 N CB -1.455 36.969 38.487 -0.105 0.000 1.054 170 N HN 0.542 nan 8.380 nan 0.000 0.555 171 I N 0.958 121.552 120.570 0.040 0.000 2.598 171 I HA 0.145 4.317 4.170 0.003 0.000 0.284 171 I C 0.150 176.338 176.117 0.118 0.000 1.140 171 I CA -0.146 61.217 61.300 0.105 0.000 1.420 171 I CB 0.494 38.591 38.000 0.162 0.000 1.387 171 I HN 0.093 nan 8.210 nan 0.000 0.553 172 D N 9.420 129.913 120.400 0.155 0.000 2.389 172 D HA 0.372 5.014 4.640 0.003 0.000 0.256 172 D C -2.230 174.173 176.300 0.173 0.000 1.239 172 D CA -1.799 52.294 54.000 0.156 0.000 0.925 172 D CB 1.855 42.761 40.800 0.176 0.000 1.145 172 D HN 0.349 nan 8.370 nan 0.000 0.542 173 P HA 0.079 nan 4.420 nan 0.000 0.249 173 P C -0.470 176.852 177.300 0.038 0.000 1.229 173 P CA -0.054 63.069 63.100 0.039 0.000 0.788 173 P CB 0.294 31.844 31.700 -0.249 0.000 1.072 174 N N 0.451 119.153 118.700 0.004 0.000 2.455 174 N HA 0.391 5.132 4.740 0.003 0.000 0.280 174 N C 0.144 175.587 175.510 -0.111 0.000 1.055 174 N CA -0.618 52.406 53.050 -0.044 0.000 0.961 174 N CB 0.946 39.410 38.487 -0.039 0.000 1.121 174 N HN -0.020 nan 8.380 nan 0.000 0.476 175 A N 2.193 124.947 122.820 -0.111 0.000 2.507 175 A HA 0.021 4.343 4.320 0.003 0.000 0.235 175 A C 0.278 177.738 177.584 -0.207 0.000 1.070 175 A CA 0.095 52.031 52.037 -0.169 0.000 0.768 175 A CB 0.224 19.170 19.000 -0.090 0.000 1.011 175 A HN 0.613 nan 8.150 nan 0.000 0.502 176 K N 0.959 121.159 120.400 -0.334 0.000 2.368 176 K HA 0.294 4.616 4.320 0.003 0.000 0.282 176 K C 0.832 177.323 176.600 -0.183 0.000 1.035 176 K CA 0.446 56.463 56.287 -0.450 0.000 0.973 176 K CB 0.754 32.575 32.500 -1.132 0.000 0.957 176 K HN 0.818 nan 8.250 nan 0.000 0.474 177 G N 1.186 109.923 108.800 -0.105 0.000 2.563 177 G HA2 0.153 4.114 3.960 0.003 0.000 0.283 177 G HA3 0.153 4.114 3.960 0.003 0.000 0.283 177 G C 0.930 175.910 174.900 0.133 0.000 1.309 177 G CA -0.027 45.090 45.100 0.028 0.000 1.022 177 G HN 0.884 nan 8.290 nan 0.000 0.501 178 W N -0.767 120.622 121.300 0.148 0.000 2.318 178 W HA -0.120 4.542 4.660 0.003 0.000 0.313 178 W C 2.456 179.070 176.519 0.158 0.000 1.221 178 W CA 1.979 59.428 57.345 0.174 0.000 1.266 178 W CB -0.674 28.841 29.460 0.092 0.000 1.150 178 W HN 0.319 nan 8.180 nan 0.000 0.496 179 M N 0.586 120.237 119.600 0.085 0.000 2.254 179 M HA -0.084 4.397 4.480 0.003 0.000 0.265 179 M C 1.533 177.860 176.300 0.046 0.000 1.066 179 M CA 1.355 56.693 55.300 0.063 0.000 1.123 179 M CB -1.559 31.062 32.600 0.036 0.000 1.388 179 M HN 0.284 nan 8.290 nan 0.000 0.425 180 D N -0.662 119.728 120.400 -0.017 0.000 2.117 180 D HA -0.167 4.475 4.640 0.003 0.000 0.198 180 D C 1.964 178.197 176.300 -0.112 0.000 0.982 180 D CA 1.149 55.081 54.000 -0.114 0.000 0.828 180 D CB -0.321 40.320 40.800 -0.266 0.000 0.967 180 D HN 0.455 nan 8.370 nan 0.000 0.464 181 W N 1.828 123.123 121.300 -0.008 0.000 2.358 181 W HA -0.130 4.532 4.660 0.003 0.000 0.303 181 W C 2.743 179.303 176.519 0.068 0.000 1.208 181 W CA 1.071 58.424 57.345 0.012 0.000 1.274 181 W CB -0.250 29.193 29.460 -0.028 0.000 1.138 181 W HN -0.056 nan 8.180 nan 0.000 0.515 182 A N 0.533 123.515 122.820 0.269 0.000 1.883 182 A HA -0.192 4.130 4.320 0.003 0.000 0.217 182 A C 2.029 179.701 177.584 0.146 0.000 1.186 182 A CA 2.666 54.807 52.037 0.173 0.000 0.624 182 A CB -1.407 17.661 19.000 0.113 0.000 0.822 182 A HN 0.235 nan 8.150 nan 0.000 0.444 183 A N -1.089 121.802 122.820 0.119 0.000 1.902 183 A HA -0.170 4.152 4.320 0.003 0.000 0.217 183 A C 2.018 179.673 177.584 0.119 0.000 1.181 183 A CA 2.163 54.255 52.037 0.092 0.000 0.623 183 A CB -0.937 18.100 19.000 0.061 0.000 0.818 183 A HN 0.818 nan 8.150 nan 0.000 0.443 184 H N -0.034 119.071 119.070 0.060 0.000 2.290 184 H HA -0.094 4.464 4.556 0.003 0.000 0.298 184 H C 1.993 177.409 175.328 0.146 0.000 1.087 184 H CA 2.347 58.449 56.048 0.090 0.000 1.291 184 H CB -0.085 29.691 29.762 0.023 0.000 1.369 184 H HN 0.442 nan 8.280 nan 0.000 0.492 185 K N -0.099 120.417 120.400 0.194 0.000 2.057 185 K HA -0.088 4.234 4.320 0.003 0.000 0.206 185 K C 2.426 179.050 176.600 0.039 0.000 1.050 185 K CA 1.320 57.675 56.287 0.113 0.000 0.935 185 K CB -0.091 32.520 32.500 0.186 0.000 0.715 185 K HN 0.279 nan 8.250 nan 0.000 0.439 186 L N 0.693 121.948 121.223 0.054 0.000 2.017 186 L HA -0.209 4.133 4.340 0.003 0.000 0.208 186 L C 2.403 179.280 176.870 0.011 0.000 1.073 186 L CA 1.372 56.232 54.840 0.033 0.000 0.745 186 L CB -0.665 41.418 42.059 0.040 0.000 0.894 186 L HN 0.240 nan 8.230 nan 0.000 0.432 187 T N -0.545 114.010 114.554 0.000 0.000 2.759 187 T HA -0.156 4.196 4.350 0.003 0.000 0.269 187 T C 1.696 176.379 174.700 -0.029 0.000 1.042 187 T CA 1.368 63.462 62.100 -0.009 0.000 1.140 187 T CB -0.521 68.347 68.868 -0.001 0.000 0.864 187 T HN 0.582 nan 8.240 nan 0.000 0.455 188 G N 0.911 109.669 108.800 -0.071 0.000 2.509 188 G HA2 -0.060 3.902 3.960 0.003 0.000 0.218 188 G HA3 -0.060 3.902 3.960 0.003 0.000 0.218 188 G C 1.418 176.312 174.900 -0.010 0.000 1.124 188 G CA 0.197 45.264 45.100 -0.055 0.000 0.776 188 G HN 0.448 nan 8.290 nan 0.000 0.547 189 L N 0.813 122.035 121.223 -0.002 0.000 2.131 189 L HA -0.029 4.313 4.340 0.003 0.000 0.210 189 L C 2.727 179.601 176.870 0.006 0.000 1.092 189 L CA 1.703 56.548 54.840 0.008 0.000 0.759 189 L CB -0.220 41.846 42.059 0.011 0.000 0.903 189 L HN 0.405 nan 8.230 nan 0.000 0.435 190 T N -6.676 107.879 114.554 0.002 0.000 3.043 190 T HA 0.219 4.571 4.350 0.003 0.000 0.272 190 T C 0.537 175.236 174.700 -0.001 0.000 0.990 190 T CA -0.271 61.830 62.100 0.002 0.000 0.897 190 T CB 0.513 69.383 68.868 0.003 0.000 1.111 190 T HN -0.036 nan 8.240 nan 0.000 0.529 191 S N 2.308 118.006 115.700 -0.003 0.000 2.500 191 S HA 0.674 5.146 4.470 0.003 0.000 0.301 191 S C 0.141 174.738 174.600 -0.006 0.000 1.092 191 S CA -0.808 57.388 58.200 -0.007 0.000 1.030 191 S CB 1.845 65.040 63.200 -0.007 0.000 1.031 191 S HN 0.649 nan 8.310 nan 0.000 0.483 192 S N 3.139 118.831 115.700 -0.014 0.000 2.608 192 S HA 0.302 4.774 4.470 0.003 0.000 0.261 192 S C 1.458 176.045 174.600 -0.022 0.000 1.314 192 S CA -0.677 57.514 58.200 -0.013 0.000 0.992 192 S CB 0.102 63.285 63.200 -0.028 0.000 0.935 192 S HN 0.507 nan 8.310 nan 0.000 0.564 193 I N 1.915 122.481 120.570 -0.008 0.000 2.127 193 I HA -0.075 4.097 4.170 0.003 0.000 0.241 193 I C -0.445 175.569 176.117 -0.173 0.000 1.075 193 I CA 1.027 62.305 61.300 -0.036 0.000 1.334 193 I CB -2.984 35.028 38.000 0.021 0.000 1.040 193 I HN 0.564 nan 8.210 nan 0.000 0.405 194 P HA -0.151 nan 4.420 nan 0.000 0.215 194 P C 1.117 178.322 177.300 -0.158 0.000 1.153 194 P CA 1.568 64.568 63.100 -0.166 0.000 0.853 194 P CB -0.137 31.482 31.700 -0.135 0.000 0.788 195 D N -0.567 119.766 120.400 -0.111 0.000 2.116 195 D HA -0.149 4.492 4.640 0.003 0.000 0.193 195 D C 2.072 178.313 176.300 -0.098 0.000 0.998 195 D CA 1.303 55.256 54.000 -0.079 0.000 0.836 195 D CB -0.710 40.062 40.800 -0.047 0.000 0.951 195 D HN 0.226 nan 8.370 nan 0.000 0.449 196 M N -0.272 119.245 119.600 -0.137 0.000 2.254 196 M HA -0.020 4.461 4.480 0.003 0.000 0.265 196 M C 2.229 178.280 176.300 -0.416 0.000 1.066 196 M CA 0.735 55.954 55.300 -0.135 0.000 1.123 196 M CB -0.003 32.619 32.600 0.037 0.000 1.388 196 M HN -0.017 nan 8.290 nan 0.000 0.425 197 I N 0.245 120.405 120.570 -0.683 0.000 2.252 197 I HA -0.283 3.889 4.170 0.003 0.000 0.245 197 I C 2.171 178.124 176.117 -0.273 0.000 1.102 197 I CA 1.169 62.010 61.300 -0.766 0.000 1.385 197 I CB -0.295 37.287 38.000 -0.697 0.000 1.064 197 I HN 0.251 nan 8.210 nan 0.000 0.414 198 L N 0.368 121.511 121.223 -0.134 0.000 2.131 198 L HA -0.143 4.199 4.340 0.003 0.000 0.210 198 L C 2.522 179.436 176.870 0.074 0.000 1.092 198 L CA 1.470 56.341 54.840 0.052 0.000 0.759 198 L CB -0.853 41.255 42.059 0.081 0.000 0.903 198 L HN 0.321 nan 8.230 nan 0.000 0.435 199 G N -1.828 106.980 108.800 0.012 0.000 2.511 199 G HA2 -0.274 3.688 3.960 0.003 0.000 0.217 199 G HA3 -0.274 3.688 3.960 0.003 0.000 0.217 199 G C 1.318 176.248 174.900 0.050 0.000 1.133 199 G CA 0.574 45.699 45.100 0.041 0.000 0.792 199 G HN 0.442 nan 8.290 nan 0.000 0.539 200 H N 0.227 119.267 119.070 -0.051 0.000 2.395 200 H HA 0.179 4.737 4.556 0.003 0.000 0.299 200 H C 2.272 177.585 175.328 -0.026 0.000 1.070 200 H CA 1.048 57.119 56.048 0.039 0.000 1.356 200 H CB -0.085 29.713 29.762 0.059 0.000 1.401 200 H HN 0.271 nan 8.280 nan 0.000 0.524 201 L N -1.132 119.927 121.223 -0.273 0.000 2.127 201 L HA 0.115 4.456 4.340 0.003 0.000 0.203 201 L C -0.100 176.316 176.870 -0.756 0.000 1.080 201 L CA 0.251 54.719 54.840 -0.620 0.000 0.768 201 L CB 0.088 41.695 42.059 -0.752 0.000 0.924 201 L HN 0.092 nan 8.230 nan 0.000 0.444 202 F N -1.158 118.728 119.950 -0.106 0.000 2.603 202 F HA 0.332 4.860 4.527 0.002 0.000 0.317 202 F C 0.585 176.335 175.800 -0.084 0.000 1.066 202 F CA -1.357 56.585 58.000 -0.097 0.000 0.941 202 F CB 1.414 40.361 39.000 -0.088 0.000 1.291 202 F HN -0.243 nan 8.300 nan 0.000 0.472 203 S N 1.011 116.791 115.700 0.134 0.000 2.585 203 S HA 0.094 4.565 4.470 0.003 0.000 0.273 203 S C 0.777 175.405 174.600 0.047 0.000 1.339 203 S CA -0.628 57.600 58.200 0.047 0.000 1.028 203 S CB 1.087 64.302 63.200 0.024 0.000 0.906 203 S HN 0.622 nan 8.310 nan 0.000 0.528 204 Q N 1.134 120.946 119.800 0.021 0.000 2.181 204 Q HA -0.170 4.171 4.340 0.003 0.000 0.205 204 Q C 1.993 177.994 176.000 0.001 0.000 0.980 204 Q CA 1.966 57.776 55.803 0.012 0.000 0.862 204 Q CB -0.566 28.176 28.738 0.007 0.000 0.905 204 Q HN 1.004 nan 8.270 nan 0.000 0.429 205 E N 0.846 121.046 120.200 -0.000 0.000 2.077 205 E HA -0.193 4.159 4.350 0.003 0.000 0.193 205 E C 1.639 178.226 176.600 -0.021 0.000 0.989 205 E CA 1.004 57.398 56.400 -0.009 0.000 0.800 205 E CB 0.162 29.858 29.700 -0.006 0.000 0.746 205 E HN 0.411 nan 8.360 nan 0.000 0.452 206 E N 0.181 120.370 120.200 -0.018 0.000 2.077 206 E HA -0.170 4.182 4.350 0.003 0.000 0.193 206 E C 2.236 178.779 176.600 -0.096 0.000 0.989 206 E CA 0.959 57.325 56.400 -0.057 0.000 0.800 206 E CB -0.023 29.651 29.700 -0.043 0.000 0.746 206 E HN 0.333 nan 8.360 nan 0.000 0.452 207 L N 0.590 121.774 121.223 -0.065 0.000 2.141 207 L HA -0.130 4.212 4.340 0.003 0.000 0.209 207 L C 2.334 179.167 176.870 -0.061 0.000 1.094 207 L CA 0.669 55.463 54.840 -0.076 0.000 0.763 207 L CB -0.109 41.935 42.059 -0.024 0.000 0.908 207 L HN 0.036 nan 8.230 nan 0.000 0.437 208 S N -0.230 115.444 115.700 -0.043 0.000 2.453 208 S HA -0.037 4.434 4.470 0.003 0.000 0.231 208 S C 1.834 176.410 174.600 -0.040 0.000 1.005 208 S CA 0.977 59.156 58.200 -0.034 0.000 0.949 208 S CB -0.084 63.103 63.200 -0.023 0.000 0.774 208 S HN 0.583 nan 8.310 nan 0.000 0.510 209 G N 1.296 110.066 108.800 -0.051 0.000 2.939 209 G HA2 0.026 3.988 3.960 0.003 0.000 0.210 209 G HA3 0.026 3.988 3.960 0.003 0.000 0.210 209 G C 0.163 175.030 174.900 -0.056 0.000 1.160 209 G CA -0.418 44.653 45.100 -0.048 0.000 0.770 209 G HN 0.373 nan 8.290 nan 0.000 0.543 210 N N 1.031 119.690 118.700 -0.069 0.000 2.702 210 N HA -0.182 4.560 4.740 0.003 0.000 0.255 210 N C 0.906 176.378 175.510 -0.064 0.000 0.983 210 N CA 0.976 53.985 53.050 -0.069 0.000 0.768 210 N CB -1.484 36.974 38.487 -0.048 0.000 0.918 210 N HN 0.642 nan 8.380 nan 0.000 0.540 211 S N -1.801 113.851 115.700 -0.079 0.000 2.569 211 S HA 0.317 4.788 4.470 0.003 0.000 0.274 211 S C 1.733 176.295 174.600 -0.064 0.000 1.353 211 S CA 0.349 58.508 58.200 -0.068 0.000 1.023 211 S CB 0.928 64.080 63.200 -0.081 0.000 0.876 211 S HN 0.499 nan 8.310 nan 0.000 0.540 212 E N 1.040 121.216 120.200 -0.040 0.000 2.118 212 E HA -0.121 4.231 4.350 0.003 0.000 0.195 212 E C 1.848 178.439 176.600 -0.015 0.000 0.992 212 E CA 1.518 57.904 56.400 -0.024 0.000 0.804 212 E CB -0.904 28.791 29.700 -0.009 0.000 0.741 212 E HN 0.777 nan 8.360 nan 0.000 0.458 213 L N 0.072 121.281 121.223 -0.024 0.000 1.994 213 L HA -0.110 4.231 4.340 0.003 0.000 0.208 213 L C 2.434 179.279 176.870 -0.042 0.000 1.071 213 L CA 1.745 56.590 54.840 0.008 0.000 0.745 213 L CB -0.188 41.836 42.059 -0.058 0.000 0.892 213 L HN 0.352 nan 8.230 nan 0.000 0.431 214 I N -0.478 119.964 120.570 -0.213 0.000 2.226 214 I HA -0.273 3.898 4.170 0.003 0.000 0.245 214 I C 2.545 178.573 176.117 -0.149 0.000 1.100 214 I CA 1.315 62.406 61.300 -0.347 0.000 1.374 214 I CB -1.359 36.415 38.000 -0.376 0.000 1.057 214 I HN 0.489 nan 8.210 nan 0.000 0.413 215 Q N 0.533 120.282 119.800 -0.086 0.000 2.096 215 Q HA -0.254 4.088 4.340 0.003 0.000 0.204 215 Q C 2.273 178.261 176.000 -0.020 0.000 0.982 215 Q CA 1.698 57.474 55.803 -0.045 0.000 0.850 215 Q CB -0.204 28.513 28.738 -0.035 0.000 0.901 215 Q HN 0.464 nan 8.270 nan 0.000 0.422 216 K N 0.160 120.559 120.400 -0.001 0.000 2.026 216 K HA -0.190 4.132 4.320 0.003 0.000 0.208 216 K C 1.738 178.288 176.600 -0.083 0.000 1.048 216 K CA 1.370 57.638 56.287 -0.032 0.000 0.929 216 K CB -0.109 32.382 32.500 -0.014 0.000 0.713 216 K HN 0.145 nan 8.250 nan 0.000 0.439 217 Y N 0.755 121.024 120.300 -0.051 0.000 2.373 217 Y HA -0.050 4.502 4.550 0.002 0.000 0.293 217 Y C 2.517 178.419 175.900 0.003 0.000 1.129 217 Y CA 1.323 59.431 58.100 0.013 0.000 1.226 217 Y CB -0.127 38.413 38.460 0.134 0.000 1.000 217 Y HN 0.120 nan 8.280 nan 0.000 0.549 218 R N 0.131 120.666 120.500 0.059 0.000 2.091 218 R HA -0.143 4.198 4.340 0.003 0.000 0.238 218 R C 2.437 178.723 176.300 -0.023 0.000 1.136 218 R CA 1.619 57.722 56.100 0.005 0.000 0.959 218 R CB -0.780 29.503 30.300 -0.028 0.000 0.856 218 R HN 0.405 nan 8.270 nan 0.000 0.437 219 G N 0.914 109.712 108.800 -0.003 0.000 2.402 219 G HA2 -0.208 3.753 3.960 0.003 0.000 0.216 219 G HA3 -0.208 3.753 3.960 0.003 0.000 0.216 219 G C 1.496 176.401 174.900 0.009 0.000 1.162 219 G CA 0.787 45.920 45.100 0.055 0.000 0.777 219 G HN 0.280 nan 8.290 nan 0.000 0.539 220 I N 0.695 121.220 120.570 -0.076 0.000 2.163 220 I HA -0.176 3.996 4.170 0.003 0.000 0.243 220 I C 2.501 178.579 176.117 -0.065 0.000 1.085 220 I CA 0.832 62.063 61.300 -0.115 0.000 1.347 220 I CB -0.097 37.745 38.000 -0.263 0.000 1.044 220 I HN 0.107 nan 8.210 nan 0.000 0.408 221 I N -0.156 120.385 120.570 -0.048 0.000 2.296 221 I HA -0.163 4.008 4.170 0.003 0.000 0.242 221 I C 2.560 178.608 176.117 -0.115 0.000 1.087 221 I CA 1.226 62.493 61.300 -0.055 0.000 1.393 221 I CB -1.420 36.562 38.000 -0.030 0.000 1.093 221 I HN 0.299 nan 8.210 nan 0.000 0.421 222 Q N 0.366 120.050 119.800 -0.194 0.000 2.124 222 Q HA -0.171 4.170 4.340 0.003 0.000 0.202 222 Q C 1.384 177.102 176.000 -0.469 0.000 0.977 222 Q CA 1.302 56.878 55.803 -0.379 0.000 0.850 222 Q CB -0.253 28.142 28.738 -0.571 0.000 0.901 222 Q HN 0.622 nan 8.270 nan 0.000 0.429 223 H N -1.076 117.971 119.070 -0.038 0.000 2.505 223 H HA 0.403 4.961 4.556 0.003 0.000 0.286 223 H C -0.103 175.198 175.328 -0.044 0.000 1.072 223 H CA -0.117 55.907 56.048 -0.039 0.000 1.141 223 H CB 0.116 29.852 29.762 -0.043 0.000 1.550 223 H HN 0.050 nan 8.280 nan 0.000 0.547 224 A N 2.563 125.392 122.820 0.015 0.000 2.524 224 A HA 0.150 4.472 4.320 0.003 0.000 0.250 224 A C -1.077 176.506 177.584 -0.001 0.000 1.078 224 A CA -0.833 51.200 52.037 -0.007 0.000 0.761 224 A CB 0.453 19.437 19.000 -0.026 0.000 1.012 224 A HN 0.076 nan 8.150 nan 0.000 0.500 225 P HA -0.086 nan 4.420 nan 0.000 0.223 225 P C 0.531 177.816 177.300 -0.026 0.000 1.151 225 P CA 1.114 64.204 63.100 -0.016 0.000 0.787 225 P CB 0.049 31.731 31.700 -0.029 0.000 0.788 226 N N -0.216 118.464 118.700 -0.033 0.000 2.320 226 N HA 0.019 4.761 4.740 0.003 0.000 0.237 226 N C 1.174 176.679 175.510 -0.008 0.000 1.129 226 N CA -0.265 52.763 53.050 -0.037 0.000 0.854 226 N CB -0.746 37.707 38.487 -0.057 0.000 1.083 226 N HN -0.007 nan 8.380 nan 0.000 0.504 227 L N 1.037 122.258 121.223 -0.004 0.000 2.081 227 L HA -0.144 4.198 4.340 0.003 0.000 0.212 227 L C 1.925 178.810 176.870 0.026 0.000 1.080 227 L CA 1.916 56.758 54.840 0.003 0.000 0.754 227 L CB -0.366 41.686 42.059 -0.012 0.000 0.893 227 L HN 0.076 nan 8.230 nan 0.000 0.433 228 E N -0.151 120.069 120.200 0.034 0.000 2.110 228 E HA -0.186 4.165 4.350 0.003 0.000 0.193 228 E C 1.966 178.619 176.600 0.090 0.000 0.988 228 E CA 1.152 57.591 56.400 0.065 0.000 0.804 228 E CB -0.470 29.271 29.700 0.069 0.000 0.745 228 E HN 0.617 nan 8.360 nan 0.000 0.458 229 N N 0.922 119.669 118.700 0.078 0.000 2.106 229 N HA -0.090 4.652 4.740 0.003 0.000 0.188 229 N C 2.109 177.651 175.510 0.053 0.000 1.029 229 N CA 0.686 53.804 53.050 0.113 0.000 0.848 229 N CB -0.428 38.109 38.487 0.085 0.000 1.007 229 N HN 0.196 nan 8.380 nan 0.000 0.423 230 I N 1.651 122.266 120.570 0.075 0.000 2.194 230 I HA -0.273 3.899 4.170 0.003 0.000 0.246 230 I C 1.966 178.159 176.117 0.127 0.000 1.093 230 I CA 1.284 62.655 61.300 0.118 0.000 1.355 230 I CB -0.248 37.795 38.000 0.072 0.000 1.046 230 I HN 0.218 nan 8.210 nan 0.000 0.413 231 E N 0.602 120.866 120.200 0.107 0.000 2.118 231 E HA -0.214 4.137 4.350 0.003 0.000 0.195 231 E C 2.309 179.025 176.600 0.193 0.000 0.992 231 E CA 1.153 57.663 56.400 0.183 0.000 0.804 231 E CB -0.148 29.642 29.700 0.150 0.000 0.741 231 E HN 0.527 nan 8.360 nan 0.000 0.458 232 L N 0.044 121.303 121.223 0.060 0.000 2.093 232 L HA -0.169 4.173 4.340 0.003 0.000 0.208 232 L C 2.572 179.365 176.870 -0.129 0.000 1.085 232 L CA 0.833 55.653 54.840 -0.033 0.000 0.755 232 L CB -0.470 41.531 42.059 -0.095 0.000 0.904 232 L HN 0.193 nan 8.230 nan 0.000 0.435 233 Y N 0.010 120.062 120.300 -0.414 0.000 2.200 233 Y HA -0.295 4.256 4.550 0.002 0.000 0.290 233 Y C 2.364 178.348 175.900 0.139 0.000 1.137 233 Y CA 0.839 58.851 58.100 -0.147 0.000 1.163 233 Y CB -0.670 37.761 38.460 -0.048 0.000 0.988 233 Y HN 0.243 nan 8.280 nan 0.000 0.518 234 W N 1.362 122.618 121.300 -0.073 0.000 2.318 234 W HA -0.331 4.331 4.660 0.003 0.000 0.313 234 W C 1.545 178.067 176.519 0.005 0.000 1.221 234 W CA 1.925 59.207 57.345 -0.105 0.000 1.266 234 W CB -0.408 29.014 29.460 -0.062 0.000 1.150 234 W HN 0.147 nan 8.180 nan 0.000 0.496 235 N N 0.352 119.067 118.700 0.024 0.000 2.120 235 N HA -0.188 4.554 4.740 0.003 0.000 0.188 235 N C 1.931 177.402 175.510 -0.064 0.000 1.024 235 N CA 1.866 54.865 53.050 -0.085 0.000 0.852 235 N CB -1.132 37.382 38.487 0.046 0.000 1.003 235 N HN 0.057 nan 8.380 nan 0.000 0.424 236 S N -0.142 115.598 115.700 0.066 0.000 2.359 236 S HA -0.208 4.264 4.470 0.003 0.000 0.224 236 S C 1.931 176.499 174.600 -0.052 0.000 1.035 236 S CA 1.045 59.298 58.200 0.089 0.000 1.018 236 S CB -0.470 62.922 63.200 0.321 0.000 0.876 236 S HN 0.474 nan 8.310 nan 0.000 0.448 237 Y N 2.756 122.931 120.300 -0.208 0.000 2.145 237 Y HA -0.100 4.452 4.550 0.003 0.000 0.286 237 Y C 2.113 177.737 175.900 -0.460 0.000 1.145 237 Y CA 2.172 60.055 58.100 -0.362 0.000 1.148 237 Y CB -0.718 37.492 38.460 -0.416 0.000 0.981 237 Y HN 0.307 nan 8.280 nan 0.000 0.507 238 N N 0.590 118.915 118.700 -0.624 0.000 2.289 238 N HA -0.158 4.584 4.740 0.003 0.000 0.184 238 N C 0.737 175.942 175.510 -0.509 0.000 1.016 238 N CA 1.276 53.835 53.050 -0.818 0.000 0.872 238 N CB -0.440 37.492 38.487 -0.926 0.000 0.973 238 N HN 0.481 nan 8.380 nan 0.000 0.433 239 N N 1.082 119.631 118.700 -0.251 0.000 2.336 239 N HA -0.026 4.716 4.740 0.003 0.000 0.189 239 N C 0.131 175.538 175.510 -0.172 0.000 1.113 239 N CA -0.020 52.989 53.050 -0.069 0.000 0.858 239 N CB 0.191 38.660 38.487 -0.030 0.000 0.970 239 N HN 0.469 nan 8.380 nan 0.000 0.471 240 R N 1.654 121.937 120.500 -0.361 0.000 2.698 240 R HA 0.073 4.415 4.340 0.003 0.000 0.266 240 R C 0.385 176.541 176.300 -0.239 0.000 1.026 240 R CA -0.309 55.543 56.100 -0.413 0.000 1.102 240 R CB 0.649 30.438 30.300 -0.851 0.000 0.978 240 R HN 0.125 nan 8.270 nan 0.000 0.436 241 R N 1.442 121.876 120.500 -0.110 0.000 2.546 241 R HA 0.190 4.532 4.340 0.003 0.000 0.266 241 R C -0.868 175.451 176.300 0.031 0.000 1.086 241 R CA -0.790 55.292 56.100 -0.030 0.000 1.160 241 R CB 0.435 30.731 30.300 -0.007 0.000 1.138 241 R HN 0.504 nan 8.270 nan 0.000 0.567 242 D N 0.870 121.266 120.400 -0.006 0.000 2.525 242 D HA 0.022 4.663 4.640 0.003 0.000 0.235 242 D C -0.574 175.699 176.300 -0.045 0.000 1.137 242 D CA 0.366 54.353 54.000 -0.022 0.000 0.868 242 D CB 0.641 41.411 40.800 -0.049 0.000 1.180 242 D HN 0.359 nan 8.370 nan 0.000 0.465 243 L N 3.472 124.614 121.223 -0.135 0.000 2.305 243 L HA 0.287 4.628 4.340 0.003 0.000 0.284 243 L C -0.633 175.971 176.870 -0.443 0.000 1.013 243 L CA -0.728 53.889 54.840 -0.372 0.000 0.819 243 L CB 0.695 42.311 42.059 -0.738 0.000 1.227 243 L HN 0.143 nan 8.230 nan 0.000 0.417 244 N N 4.752 123.251 118.700 -0.336 0.000 2.414 244 N HA 0.172 4.913 4.740 0.003 0.000 0.256 244 N C 0.085 175.460 175.510 -0.225 0.000 1.029 244 N CA -0.156 52.755 53.050 -0.232 0.000 0.948 244 N CB 1.173 39.588 38.487 -0.120 0.000 1.102 244 N HN 0.555 nan 8.380 nan 0.000 0.496 245 F N 0.599 120.505 119.950 -0.072 0.000 2.789 245 F HA 0.067 4.596 4.527 0.003 0.000 0.300 245 F C 1.101 176.868 175.800 -0.055 0.000 1.132 245 F CA 0.042 58.001 58.000 -0.070 0.000 1.404 245 F CB 0.227 39.185 39.000 -0.070 0.000 1.114 245 F HN 0.453 nan 8.300 nan 0.000 0.584 246 E N -0.601 119.659 120.200 0.100 0.000 2.356 246 E HA 0.687 5.039 4.350 0.003 0.000 0.275 246 E C -0.879 175.726 176.600 0.009 0.000 0.904 246 E CA -1.094 55.334 56.400 0.047 0.000 0.757 246 E CB 2.186 31.909 29.700 0.039 0.000 1.232 246 E HN 0.003 nan 8.360 nan 0.000 0.442 247 R N 0.715 121.216 120.500 0.001 0.000 2.574 247 R HA 0.477 4.818 4.340 0.003 0.000 0.288 247 R C -0.100 176.195 176.300 -0.008 0.000 1.004 247 R CA -0.563 55.530 56.100 -0.011 0.000 0.895 247 R CB 2.026 32.313 30.300 -0.020 0.000 1.191 247 R HN 0.962 nan 8.270 nan 0.000 0.444 248 G N 1.102 109.896 108.800 -0.009 0.000 2.379 248 G HA2 -0.261 3.701 3.960 0.003 0.000 0.297 248 G HA3 -0.261 3.701 3.960 0.003 0.000 0.297 248 G C 0.869 175.766 174.900 -0.005 0.000 1.004 248 G CA 1.063 46.159 45.100 -0.008 0.000 0.921 248 G HN 1.232 nan 8.290 nan 0.000 0.511 249 G N -2.496 106.303 108.800 -0.002 0.000 2.168 249 G HA2 -0.057 3.905 3.960 0.003 0.000 0.263 249 G HA3 -0.057 3.905 3.960 0.003 0.000 0.263 249 G C 0.050 174.951 174.900 0.001 0.000 0.977 249 G CA 1.047 46.148 45.100 0.000 0.000 0.659 249 G HN 1.638 nan 8.290 nan 0.000 0.533 250 E N -0.382 119.819 120.200 0.001 0.000 2.183 250 E HA 0.625 4.977 4.350 0.003 0.000 0.271 250 E C 0.325 176.930 176.600 0.008 0.000 0.919 250 E CA -0.035 56.366 56.400 0.001 0.000 0.781 250 E CB 1.897 31.595 29.700 -0.003 0.000 1.140 250 E HN 0.524 nan 8.360 nan 0.000 0.402 251 T N 0.971 115.530 114.554 0.008 0.000 2.940 251 T HA 0.027 4.378 4.350 0.003 0.000 0.309 251 T C 1.427 176.140 174.700 0.022 0.000 1.056 251 T CA 0.876 62.988 62.100 0.020 0.000 1.137 251 T CB 0.394 69.264 68.868 0.003 0.000 0.976 251 T HN 0.721 nan 8.240 nan 0.000 0.547 252 T N 2.778 117.360 114.554 0.047 0.000 3.023 252 T HA 0.304 4.656 4.350 0.003 0.000 0.249 252 T C 0.855 175.576 174.700 0.035 0.000 1.050 252 T CA -0.106 62.012 62.100 0.031 0.000 1.088 252 T CB 0.029 68.912 68.868 0.026 0.000 0.946 252 T HN 0.426 nan 8.240 nan 0.000 0.480 253 L N 2.674 123.937 121.223 0.066 0.000 2.326 253 L HA 0.388 4.730 4.340 0.003 0.000 0.278 253 L C 1.211 178.086 176.870 0.009 0.000 1.092 253 L CA -0.762 54.105 54.840 0.046 0.000 0.810 253 L CB 1.497 43.590 42.059 0.056 0.000 1.153 253 L HN 0.159 nan 8.230 nan 0.000 0.439 254 K N -0.468 119.933 120.400 0.003 0.000 2.374 254 K HA 0.180 4.502 4.320 0.003 0.000 0.202 254 K C 0.145 176.744 176.600 -0.001 0.000 1.040 254 K CA -0.282 56.003 56.287 -0.004 0.000 1.085 254 K CB -1.108 31.387 32.500 -0.008 0.000 0.873 254 K HN 0.741 nan 8.250 nan 0.000 0.539 255 C N -0.285 119.020 119.300 0.009 0.000 2.335 255 C HA 0.764 5.225 4.460 0.003 0.000 0.363 255 C C -2.611 172.396 174.990 0.030 0.000 1.198 255 C CA -2.762 56.267 59.018 0.019 0.000 2.279 255 C CB 0.954 28.719 27.740 0.042 0.000 2.334 255 C HN 0.235 nan 8.230 nan 0.000 0.559 256 P HA 0.342 nan 4.420 nan 0.000 0.266 256 P C -0.775 176.673 177.300 0.247 0.000 1.195 256 P CA 0.183 63.338 63.100 0.092 0.000 0.768 256 P CB 0.388 32.057 31.700 -0.051 0.000 0.838 257 V N 3.988 124.033 119.914 0.218 0.000 2.686 257 V HA 0.445 4.566 4.120 0.003 0.000 0.306 257 V C -0.296 175.810 176.094 0.019 0.000 1.065 257 V CA -0.511 61.839 62.300 0.084 0.000 0.894 257 V CB 2.028 33.802 31.823 -0.081 0.000 1.004 257 V HN 0.534 nan 8.190 nan 0.000 0.424 258 M N 5.729 125.174 119.600 -0.259 0.000 2.078 258 M HA 0.589 5.071 4.480 0.003 0.000 0.320 258 M C -1.518 174.663 176.300 -0.198 0.000 0.969 258 M CA -0.450 54.678 55.300 -0.287 0.000 0.929 258 M CB 0.911 33.124 32.600 -0.645 0.000 1.504 258 M HN 0.555 nan 8.290 nan 0.000 0.419 259 L N 5.448 126.638 121.223 -0.054 0.000 2.350 259 L HA 0.649 4.991 4.340 0.003 0.000 0.275 259 L C -0.824 176.153 176.870 0.178 0.000 1.099 259 L CA -0.770 54.077 54.840 0.012 0.000 0.808 259 L CB 1.338 43.335 42.059 -0.104 0.000 1.149 259 L HN 0.429 nan 8.230 nan 0.000 0.442 260 V N 3.744 123.747 119.914 0.149 0.000 2.686 260 V HA 0.663 4.784 4.120 0.003 0.000 0.306 260 V C -0.555 175.648 176.094 0.182 0.000 1.065 260 V CA -0.622 61.775 62.300 0.162 0.000 0.894 260 V CB 2.426 34.296 31.823 0.078 0.000 1.004 260 V HN 0.498 nan 8.190 nan 0.000 0.424 261 V N 2.418 122.450 119.914 0.197 0.000 3.147 261 V HA 0.847 4.969 4.120 0.003 0.000 0.299 261 V C 0.197 176.341 176.094 0.084 0.000 1.302 261 V CA 0.088 62.482 62.300 0.157 0.000 1.015 261 V CB 2.611 34.574 31.823 0.233 0.000 1.086 261 V HN 1.069 nan 8.190 nan 0.000 0.437 262 G N 1.630 110.463 108.800 0.055 0.000 2.432 262 G HA2 0.410 4.372 3.960 0.003 0.000 0.257 262 G HA3 0.410 4.372 3.960 0.003 0.000 0.257 262 G C -0.488 174.427 174.900 0.025 0.000 1.238 262 G CA -0.084 45.029 45.100 0.022 0.000 0.838 262 G HN 0.811 nan 8.290 nan 0.000 0.547 263 D N 1.006 121.406 120.400 0.001 0.000 2.458 263 D HA 0.094 4.736 4.640 0.003 0.000 0.243 263 D C 0.969 177.273 176.300 0.007 0.000 1.146 263 D CA 0.508 54.510 54.000 0.003 0.000 0.877 263 D CB 0.551 41.342 40.800 -0.016 0.000 1.176 263 D HN 0.358 nan 8.370 nan 0.000 0.461 264 Q N -0.556 119.252 119.800 0.013 0.000 2.374 264 Q HA -0.214 4.127 4.340 0.003 0.000 0.218 264 Q C -0.323 175.676 176.000 -0.002 0.000 0.691 264 Q CA 1.293 57.099 55.803 0.006 0.000 1.340 264 Q CB -2.362 26.377 28.738 0.002 0.000 1.498 264 Q HN 0.582 nan 8.270 nan 0.000 0.739 265 A N 0.400 123.220 122.820 -0.000 0.000 2.271 265 A HA 0.534 4.855 4.320 0.003 0.000 0.288 265 A C -1.177 176.365 177.584 -0.070 0.000 1.094 265 A CA -0.805 51.218 52.037 -0.023 0.000 0.828 265 A CB 0.228 19.224 19.000 -0.006 0.000 1.091 265 A HN -0.065 nan 8.150 nan 0.000 0.493 266 P HA -0.156 nan 4.420 nan 0.000 0.216 266 P C 0.532 177.594 177.300 -0.396 0.000 1.150 266 P CA 1.496 64.401 63.100 -0.325 0.000 0.843 266 P CB 0.031 31.433 31.700 -0.496 0.000 0.787 267 H N -1.651 117.425 119.070 0.010 0.000 2.517 267 H HA 0.131 4.688 4.556 0.003 0.000 0.282 267 H C 1.674 177.032 175.328 0.050 0.000 1.023 267 H CA 0.132 56.201 56.048 0.035 0.000 1.169 267 H CB -0.044 29.731 29.762 0.021 0.000 1.454 267 H HN 0.353 nan 8.280 nan 0.000 0.556 268 E N 1.409 121.672 120.200 0.106 0.000 2.049 268 E HA -0.189 4.163 4.350 0.003 0.000 0.198 268 E C 0.860 177.529 176.600 0.115 0.000 1.007 268 E CA 1.415 57.890 56.400 0.124 0.000 0.809 268 E CB 0.340 30.095 29.700 0.090 0.000 0.749 268 E HN 0.295 nan 8.360 nan 0.000 0.450 269 D N 0.136 120.586 120.400 0.082 0.000 2.117 269 D HA -0.144 4.498 4.640 0.003 0.000 0.197 269 D C 1.813 178.147 176.300 0.058 0.000 0.987 269 D CA 1.338 55.377 54.000 0.065 0.000 0.829 269 D CB -0.414 40.415 40.800 0.048 0.000 0.961 269 D HN 0.315 nan 8.370 nan 0.000 0.460 270 A N 0.591 123.461 122.820 0.084 0.000 1.883 270 A HA -0.157 4.165 4.320 0.003 0.000 0.217 270 A C 2.528 180.132 177.584 0.034 0.000 1.186 270 A CA 1.486 53.571 52.037 0.081 0.000 0.624 270 A CB -0.749 18.337 19.000 0.144 0.000 0.822 270 A HN 0.163 nan 8.150 nan 0.000 0.444 271 V N -0.503 119.424 119.914 0.022 0.000 2.358 271 V HA -0.201 3.920 4.120 0.003 0.000 0.246 271 V C 2.545 178.433 176.094 -0.344 0.000 1.047 271 V CA 1.746 63.978 62.300 -0.113 0.000 1.035 271 V CB -0.860 30.947 31.823 -0.027 0.000 0.658 271 V HN 0.352 nan 8.190 nan 0.000 0.452 272 V N 0.337 120.135 119.914 -0.194 0.000 2.282 272 V HA -0.359 3.762 4.120 0.003 0.000 0.249 272 V C 2.524 178.525 176.094 -0.155 0.000 1.057 272 V CA 2.586 64.780 62.300 -0.176 0.000 1.032 272 V CB -0.612 31.251 31.823 0.067 0.000 0.645 272 V HN 0.722 nan 8.190 nan 0.000 0.447 273 E N -0.767 119.389 120.200 -0.072 0.000 2.085 273 E HA -0.260 4.091 4.350 0.003 0.000 0.194 273 E C 2.262 178.826 176.600 -0.059 0.000 0.994 273 E CA 2.009 58.384 56.400 -0.040 0.000 0.801 273 E CB -0.228 29.474 29.700 0.003 0.000 0.743 273 E HN 0.678 nan 8.360 nan 0.000 0.453 274 C N 0.849 120.102 119.300 -0.079 0.000 2.413 274 C HA -0.110 4.351 4.460 0.003 0.000 0.276 274 C C 2.585 177.441 174.990 -0.223 0.000 1.248 274 C CA 1.099 60.062 59.018 -0.092 0.000 1.742 274 C CB -1.592 26.069 27.740 -0.130 0.000 2.017 274 C HN 0.596 nan 8.230 nan 0.000 0.481 275 N N 1.404 119.906 118.700 -0.329 0.000 2.149 275 N HA -0.137 4.604 4.740 0.003 0.000 0.188 275 N C 1.817 177.232 175.510 -0.158 0.000 1.019 275 N CA 1.990 54.846 53.050 -0.323 0.000 0.857 275 N CB -0.193 37.987 38.487 -0.512 0.000 0.997 275 N HN 0.613 nan 8.380 nan 0.000 0.426 276 S N -1.092 114.541 115.700 -0.112 0.000 2.481 276 S HA 0.009 4.480 4.470 0.003 0.000 0.231 276 S C 1.493 176.070 174.600 -0.038 0.000 0.996 276 S CA 0.642 58.812 58.200 -0.051 0.000 0.942 276 S CB -0.106 63.077 63.200 -0.028 0.000 0.768 276 S HN 0.332 nan 8.310 nan 0.000 0.520 277 K N 0.023 120.395 120.400 -0.046 0.000 2.354 277 K HA 0.382 4.704 4.320 0.003 0.000 0.194 277 K C 0.295 176.873 176.600 -0.036 0.000 1.045 277 K CA -0.071 56.208 56.287 -0.013 0.000 1.026 277 K CB 0.145 32.673 32.500 0.047 0.000 0.866 277 K HN 0.335 nan 8.250 nan 0.000 0.530 278 L N 1.388 122.549 121.223 -0.105 0.000 2.454 278 L HA 0.136 4.478 4.340 0.003 0.000 0.256 278 L C 0.224 177.051 176.870 -0.072 0.000 1.136 278 L CA -0.761 54.004 54.840 -0.125 0.000 0.804 278 L CB 0.439 42.357 42.059 -0.234 0.000 1.181 278 L HN 0.039 nan 8.230 nan 0.000 0.469 279 D N 2.018 122.383 120.400 -0.058 0.000 2.339 279 D HA 0.074 4.716 4.640 0.003 0.000 0.256 279 D C -1.648 174.635 176.300 -0.027 0.000 1.214 279 D CA -1.941 52.039 54.000 -0.032 0.000 0.877 279 D CB 1.293 42.079 40.800 -0.024 0.000 1.111 279 D HN 0.156 nan 8.370 nan 0.000 0.478 280 P HA -0.129 nan 4.420 nan 0.000 0.222 280 P C 1.138 178.439 177.300 0.002 0.000 1.147 280 P CA 1.071 64.168 63.100 -0.006 0.000 0.790 280 P CB -0.133 31.567 31.700 -0.000 0.000 0.780 281 T N -4.074 110.479 114.554 -0.001 0.000 3.055 281 T HA -0.028 4.324 4.350 0.003 0.000 0.265 281 T C 1.536 176.239 174.700 0.004 0.000 1.111 281 T CA 0.802 62.903 62.100 0.001 0.000 1.118 281 T CB -0.487 68.380 68.868 -0.002 0.000 0.909 281 T HN 0.040 nan 8.240 nan 0.000 0.501 282 Q N 0.702 120.503 119.800 0.002 0.000 2.159 282 Q HA 0.270 4.611 4.340 0.003 0.000 0.217 282 Q C -0.404 175.614 176.000 0.030 0.000 0.818 282 Q CA 0.147 55.955 55.803 0.009 0.000 1.008 282 Q CB 1.380 30.117 28.738 -0.002 0.000 1.148 282 Q HN 0.456 nan 8.270 nan 0.000 0.491 283 T N 0.973 115.543 114.554 0.026 0.000 2.881 283 T HA 0.446 4.798 4.350 0.003 0.000 0.290 283 T C -0.349 174.384 174.700 0.056 0.000 1.000 283 T CA -0.522 61.592 62.100 0.023 0.000 0.978 283 T CB 1.846 70.692 68.868 -0.038 0.000 0.997 283 T HN 0.094 nan 8.240 nan 0.000 0.443 284 S N 1.970 117.717 115.700 0.079 0.000 2.600 284 S HA 0.874 5.346 4.470 0.003 0.000 0.300 284 S C -1.333 173.362 174.600 0.158 0.000 1.087 284 S CA -0.896 57.365 58.200 0.102 0.000 0.965 284 S CB 1.826 65.084 63.200 0.097 0.000 1.089 284 S HN 0.548 nan 8.310 nan 0.000 0.496 285 F N 1.727 121.657 119.950 -0.034 0.000 2.671 285 F HA 0.610 5.139 4.527 0.003 0.000 0.332 285 F C -2.246 173.537 175.800 -0.029 0.000 1.189 285 F CA -1.833 56.142 58.000 -0.040 0.000 0.988 285 F CB 0.954 39.934 39.000 -0.034 0.000 1.258 285 F HN 0.505 nan 8.300 nan 0.000 0.471 286 L N 6.318 127.507 121.223 -0.056 0.000 2.262 286 L HA 0.410 4.751 4.340 0.003 0.000 0.288 286 L C -0.025 176.601 176.870 -0.407 0.000 1.035 286 L CA -0.174 54.522 54.840 -0.239 0.000 0.820 286 L CB 1.191 43.205 42.059 -0.075 0.000 1.204 286 L HN 0.513 nan 8.230 nan 0.000 0.424 287 K N 5.096 125.096 120.400 -0.668 0.000 2.292 287 K HA 0.479 4.801 4.320 0.003 0.000 0.270 287 K C -0.826 175.644 176.600 -0.217 0.000 1.062 287 K CA -0.363 55.653 56.287 -0.452 0.000 0.916 287 K CB 0.511 32.680 32.500 -0.551 0.000 1.166 287 K HN 0.556 nan 8.250 nan 0.000 0.458 288 M N 3.513 123.046 119.600 -0.110 0.000 2.188 288 M HA 0.193 4.674 4.480 0.003 0.000 0.357 288 M C 1.101 177.369 176.300 -0.052 0.000 1.204 288 M CA -0.332 54.924 55.300 -0.072 0.000 1.095 288 M CB 1.667 34.241 32.600 -0.042 0.000 1.604 288 M HN 0.690 nan 8.290 nan 0.000 0.464 289 A N 2.181 124.971 122.820 -0.050 0.000 1.930 289 A HA -0.080 4.242 4.320 0.003 0.000 0.217 289 A C 0.899 178.468 177.584 -0.024 0.000 1.175 289 A CA 1.350 53.364 52.037 -0.037 0.000 0.627 289 A CB -0.036 18.942 19.000 -0.035 0.000 0.815 289 A HN 0.855 nan 8.150 nan 0.000 0.443 290 D N -1.328 119.058 120.400 -0.023 0.000 2.819 290 D HA 0.131 4.772 4.640 0.003 0.000 0.326 290 D C 0.962 177.253 176.300 -0.016 0.000 1.408 290 D CA 0.775 54.764 54.000 -0.017 0.000 0.811 290 D CB 0.453 41.243 40.800 -0.017 0.000 1.148 290 D HN 0.501 nan 8.370 nan 0.000 0.457 291 S N -0.789 114.903 115.700 -0.014 0.000 2.483 291 S HA 0.339 4.810 4.470 0.003 0.000 0.221 291 S C 1.380 175.983 174.600 0.005 0.000 1.030 291 S CA 0.611 58.804 58.200 -0.011 0.000 0.925 291 S CB 0.732 63.924 63.200 -0.013 0.000 0.795 291 S HN 0.378 nan 8.310 nan 0.000 0.511 292 G N 0.903 109.709 108.800 0.011 0.000 2.601 292 G HA2 -0.076 3.886 3.960 0.003 0.000 0.252 292 G HA3 -0.076 3.886 3.960 0.003 0.000 0.252 292 G C 0.758 175.675 174.900 0.029 0.000 1.294 292 G CA -0.123 44.997 45.100 0.034 0.000 0.912 292 G HN 1.116 nan 8.290 nan 0.000 0.574 293 G N -1.345 107.487 108.800 0.053 0.000 2.448 293 G HA2 0.264 4.226 3.960 0.003 0.000 0.218 293 G HA3 0.264 4.226 3.960 0.003 0.000 0.218 293 G C 0.808 175.616 174.900 -0.153 0.000 1.135 293 G CA 1.624 46.691 45.100 -0.056 0.000 0.784 293 G HN 0.625 nan 8.290 nan 0.000 0.543 294 Q N 0.002 119.723 119.800 -0.132 0.000 2.788 294 Q HA 0.203 4.545 4.340 0.003 0.000 0.261 294 Q C -2.059 173.894 176.000 -0.078 0.000 1.029 294 Q CA -1.688 54.004 55.803 -0.186 0.000 0.848 294 Q CB 2.068 30.604 28.738 -0.337 0.000 1.185 294 Q HN 0.189 nan 8.270 nan 0.000 0.482 295 P HA -0.207 nan 4.420 nan 0.000 0.219 295 P C 1.357 178.641 177.300 -0.027 0.000 1.146 295 P CA 1.250 64.338 63.100 -0.021 0.000 0.808 295 P CB 0.358 32.061 31.700 0.005 0.000 0.779 296 Q N -0.176 119.615 119.800 -0.014 0.000 2.436 296 Q HA -0.065 4.277 4.340 0.003 0.000 0.209 296 Q C 1.622 177.595 176.000 -0.045 0.000 0.965 296 Q CA 1.305 57.109 55.803 0.001 0.000 0.910 296 Q CB -1.046 27.745 28.738 0.089 0.000 0.980 296 Q HN 0.314 nan 8.270 nan 0.000 0.491 297 L N 0.808 121.987 121.223 -0.073 0.000 2.357 297 L HA 0.057 4.398 4.340 0.003 0.000 0.211 297 L C 2.305 179.135 176.870 -0.066 0.000 1.075 297 L CA 1.346 56.139 54.840 -0.078 0.000 0.830 297 L CB -0.135 41.838 42.059 -0.145 0.000 0.996 297 L HN 0.301 nan 8.230 nan 0.000 0.467 298 T N -4.699 109.818 114.554 -0.062 0.000 3.023 298 T HA 0.063 4.414 4.350 0.003 0.000 0.249 298 T C 1.190 175.840 174.700 -0.083 0.000 1.050 298 T CA 0.098 62.164 62.100 -0.056 0.000 1.088 298 T CB 0.291 69.141 68.868 -0.030 0.000 0.946 298 T HN 0.043 nan 8.240 nan 0.000 0.480 299 Q N 1.239 120.977 119.800 -0.105 0.000 2.506 299 Q HA 0.259 4.600 4.340 0.003 0.000 0.380 299 Q C -2.113 173.760 176.000 -0.212 0.000 0.867 299 Q CA -1.493 54.233 55.803 -0.128 0.000 1.093 299 Q CB 1.654 30.350 28.738 -0.070 0.000 1.388 299 Q HN 0.421 nan 8.270 nan 0.000 0.400 300 P HA -0.143 nan 4.420 nan 0.000 0.218 300 P C 1.290 178.157 177.300 -0.723 0.000 1.149 300 P CA 1.216 63.963 63.100 -0.588 0.000 0.817 300 P CB 0.240 31.432 31.700 -0.846 0.000 0.785 301 G N 1.113 109.485 108.800 -0.712 0.000 2.433 301 G HA2 -0.234 3.727 3.960 0.003 0.000 0.216 301 G HA3 -0.234 3.727 3.960 0.003 0.000 0.216 301 G C 1.709 176.589 174.900 -0.033 0.000 1.186 301 G CA 0.804 45.776 45.100 -0.213 0.000 0.779 301 G HN 0.265 nan 8.290 nan 0.000 0.543 302 K N -0.165 120.206 120.400 -0.048 0.000 2.097 302 K HA 0.110 4.432 4.320 0.003 0.000 0.206 302 K C 2.505 179.131 176.600 0.043 0.000 1.049 302 K CA 0.664 56.957 56.287 0.011 0.000 0.933 302 K CB -0.256 32.241 32.500 -0.006 0.000 0.717 302 K HN 0.248 nan 8.250 nan 0.000 0.442 303 L N 0.567 121.801 121.223 0.018 0.000 2.156 303 L HA -0.142 4.200 4.340 0.003 0.000 0.208 303 L C 2.255 179.261 176.870 0.227 0.000 1.095 303 L CA 1.023 55.941 54.840 0.130 0.000 0.770 303 L CB -0.569 41.564 42.059 0.124 0.000 0.914 303 L HN 0.227 nan 8.230 nan 0.000 0.439 304 T N -1.276 113.324 114.554 0.076 0.000 2.746 304 T HA -0.240 4.111 4.350 0.003 0.000 0.267 304 T C 1.914 176.720 174.700 0.175 0.000 1.039 304 T CA 1.696 63.852 62.100 0.093 0.000 1.142 304 T CB -0.140 68.802 68.868 0.123 0.000 0.866 304 T HN 0.351 nan 8.240 nan 0.000 0.444 305 E N 1.070 121.374 120.200 0.173 0.000 2.106 305 E HA -0.047 4.305 4.350 0.003 0.000 0.192 305 E C 2.455 179.230 176.600 0.291 0.000 0.984 305 E CA 1.159 57.690 56.400 0.218 0.000 0.806 305 E CB -0.727 29.104 29.700 0.219 0.000 0.750 305 E HN 0.625 nan 8.360 nan 0.000 0.458 306 A N -0.326 122.636 122.820 0.237 0.000 1.877 306 A HA -0.022 4.299 4.320 0.003 0.000 0.216 306 A C 2.075 179.763 177.584 0.173 0.000 1.186 306 A CA 1.694 53.847 52.037 0.193 0.000 0.620 306 A CB -1.013 18.043 19.000 0.093 0.000 0.822 306 A HN 0.545 nan 8.150 nan 0.000 0.443 307 F N 0.288 120.266 119.950 0.046 0.000 2.126 307 F HA -0.189 4.340 4.527 0.003 0.000 0.299 307 F C 2.329 178.150 175.800 0.035 0.000 1.096 307 F CA 2.087 60.101 58.000 0.023 0.000 1.255 307 F CB -0.184 38.773 39.000 -0.071 0.000 0.997 307 F HN 0.261 nan 8.300 nan 0.000 0.479 308 K N -0.465 120.025 120.400 0.151 0.000 2.020 308 K HA -0.255 4.067 4.320 0.003 0.000 0.212 308 K C 1.994 178.462 176.600 -0.220 0.000 1.050 308 K CA 2.023 58.255 56.287 -0.093 0.000 0.929 308 K CB -0.578 31.752 32.500 -0.283 0.000 0.714 308 K HN 0.235 nan 8.250 nan 0.000 0.443 309 Y N -0.634 119.745 120.300 0.132 0.000 2.373 309 Y HA -0.085 4.467 4.550 0.003 0.000 0.293 309 Y C 1.953 177.923 175.900 0.116 0.000 1.129 309 Y CA 0.835 58.996 58.100 0.103 0.000 1.226 309 Y CB -0.265 38.243 38.460 0.081 0.000 1.000 309 Y HN 0.126 nan 8.280 nan 0.000 0.549 310 F N -0.219 119.760 119.950 0.049 0.000 2.234 310 F HA -0.114 4.414 4.527 0.002 0.000 0.299 310 F C 1.548 177.342 175.800 -0.011 0.000 1.087 310 F CA 1.456 59.444 58.000 -0.020 0.000 1.340 310 F CB -0.139 38.771 39.000 -0.150 0.000 1.031 310 F HN -0.073 nan 8.300 nan 0.000 0.500 311 L N -0.776 120.493 121.223 0.076 0.000 2.513 311 L HA 0.081 4.422 4.340 0.003 0.000 0.222 311 L C 1.017 177.925 176.870 0.064 0.000 1.096 311 L CA -0.031 54.839 54.840 0.049 0.000 0.857 311 L CB -0.529 41.592 42.059 0.105 0.000 1.026 311 L HN -0.015 nan 8.230 nan 0.000 0.469 312 Q N 0.943 120.755 119.800 0.021 0.000 2.386 312 Q HA 0.161 4.502 4.340 0.003 0.000 0.282 312 Q C 0.349 176.362 176.000 0.021 0.000 1.050 312 Q CA 0.308 56.118 55.803 0.012 0.000 0.918 312 Q CB 0.988 29.712 28.738 -0.024 0.000 1.266 312 Q HN 0.238 nan 8.270 nan 0.000 0.423 313 G N 0.000 108.814 108.800 0.024 0.000 5.446 313 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 313 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 313 G CA 0.000 45.109 45.100 0.014 0.000 0.502 313 G HN 0.000 nan 8.290 nan 0.000 0.925