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 2gya_1_2 DATA FIRST_RESID 5 DATA SEQUENCE KRMRVIREKV DATKQYDINE AIALLKELAT AKFVESVDVA VNLGIDARKS DATA SEQUENCE DQNVRGATVL PHGTGRSVRV AVFTQGANAE AAKAAGAELV GMEDLADQIK DATA SEQUENCE KGEMNFDVVI ASPDAMRVVG QLGQVLGPRG LMPNPKVGTV TPNVAEAVKN DATA SEQUENCE AKAGQVRYRN DKNGIIHTTI GKVDFDADKL KENLEALLVA LKKAKPTQAK DATA SEQUENCE GVYIKKVSIS TTMGAGVAVD QA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.599 176.600 -0.001 0.000 0.988 5 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 5 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 6 R N -0.044 120.455 120.500 -0.001 0.000 2.357 6 R HA 0.112 4.452 4.340 0.000 0.000 0.202 6 R C 0.473 176.773 176.300 -0.001 0.000 1.047 6 R CA 1.040 57.140 56.100 -0.001 0.000 1.034 6 R CB -0.049 30.251 30.300 -0.001 0.000 0.875 6 R HN 0.486 nan 8.270 nan 0.000 0.473 7 M N -1.047 118.552 119.600 -0.001 0.000 2.292 7 M HA 0.073 4.553 4.480 0.000 0.000 0.286 7 M C 1.595 177.895 176.300 -0.000 0.000 1.002 7 M CA 0.153 55.452 55.300 -0.001 0.000 1.029 7 M CB -0.094 32.505 32.600 -0.001 0.000 1.537 7 M HN 0.128 nan 8.290 nan 0.000 0.543 8 R N 0.844 121.344 120.500 0.000 0.000 2.143 8 R HA -0.178 4.162 4.340 0.000 0.000 0.239 8 R C 1.714 178.015 176.300 0.001 0.000 1.126 8 R CA 2.214 58.315 56.100 0.001 0.000 0.927 8 R CB -0.419 29.881 30.300 0.000 0.000 0.860 8 R HN 0.242 nan 8.270 nan 0.000 0.433 9 V N 0.861 120.775 119.914 0.001 0.000 3.649 9 V HA 0.068 4.188 4.120 0.000 0.000 0.275 9 V C 1.759 177.853 176.094 0.000 0.000 1.281 9 V CA 0.423 62.724 62.300 0.001 0.000 1.143 9 V CB -0.057 31.767 31.823 0.001 0.000 0.892 9 V HN 0.427 nan 8.190 nan 0.000 0.441 10 I N 0.691 121.260 120.570 -0.001 0.000 2.761 10 I HA -0.107 4.063 4.170 0.000 0.000 0.261 10 I C 2.515 178.630 176.117 -0.004 0.000 1.198 10 I CA 1.082 62.380 61.300 -0.004 0.000 1.482 10 I CB -0.032 37.966 38.000 -0.004 0.000 1.100 10 I HN 0.419 nan 8.210 nan 0.000 0.445 11 R N 0.174 120.674 120.500 -0.000 0.000 2.119 11 R HA -0.054 4.286 4.340 0.000 0.000 0.222 11 R C 1.590 177.895 176.300 0.008 0.000 1.088 11 R CA 0.903 57.005 56.100 0.003 0.000 0.984 11 R CB -0.683 29.620 30.300 0.005 0.000 0.884 11 R HN 0.358 nan 8.270 nan 0.000 0.447 12 E N 1.535 121.739 120.200 0.008 0.000 2.265 12 E HA -0.128 4.222 4.350 0.000 0.000 0.196 12 E C 1.357 177.966 176.600 0.014 0.000 0.996 12 E CA 0.917 57.324 56.400 0.013 0.000 0.832 12 E CB 0.033 29.739 29.700 0.010 0.000 0.756 12 E HN 0.379 nan 8.360 nan 0.000 0.491 13 K N 0.558 120.960 120.400 0.002 0.000 1.969 13 K HA -0.115 4.205 4.320 0.000 0.000 0.223 13 K C 0.954 177.548 176.600 -0.010 0.000 1.048 13 K CA 1.169 57.450 56.287 -0.011 0.000 0.983 13 K CB -0.149 32.334 32.500 -0.029 0.000 0.738 13 K HN -0.083 nan 8.250 nan 0.000 0.446 14 V N 1.020 120.922 119.914 -0.021 0.000 2.973 14 V HA 0.105 4.225 4.120 0.000 0.000 0.314 14 V C -0.274 175.883 176.094 0.105 0.000 1.066 14 V CA -0.866 61.431 62.300 -0.004 0.000 1.021 14 V CB 1.590 33.352 31.823 -0.103 0.000 1.076 14 V HN 0.295 nan 8.190 nan 0.000 0.462 15 D N 1.041 121.593 120.400 0.253 0.000 2.454 15 D HA 0.426 5.066 4.640 0.000 0.000 0.225 15 D C 0.862 177.266 176.300 0.173 0.000 1.081 15 D CA -0.035 54.077 54.000 0.186 0.000 0.864 15 D CB 1.809 42.707 40.800 0.162 0.000 1.040 15 D HN 0.614 nan 8.370 nan 0.000 0.517 16 A N 3.073 125.951 122.820 0.097 0.000 2.042 16 A HA -0.198 4.122 4.320 0.000 0.000 0.222 16 A C 1.920 179.541 177.584 0.062 0.000 1.167 16 A CA 1.820 53.901 52.037 0.073 0.000 0.649 16 A CB -0.230 18.794 19.000 0.040 0.000 0.809 16 A HN 0.589 nan 8.150 nan 0.000 0.457 17 T N -1.001 113.580 114.554 0.044 0.000 2.978 17 T HA 0.053 4.403 4.350 0.000 0.000 0.262 17 T C 1.026 175.719 174.700 -0.012 0.000 1.063 17 T CA 0.838 62.946 62.100 0.013 0.000 1.140 17 T CB -0.043 68.824 68.868 -0.001 0.000 0.886 17 T HN 0.541 nan 8.240 nan 0.000 0.470 18 K N 2.414 122.795 120.400 -0.032 0.000 2.298 18 K HA 0.140 4.460 4.320 0.000 0.000 0.280 18 K C -0.210 176.300 176.600 -0.150 0.000 1.032 18 K CA -0.199 55.975 56.287 -0.189 0.000 0.958 18 K CB 0.526 32.759 32.500 -0.446 0.000 0.978 18 K HN 0.113 nan 8.250 nan 0.000 0.472 19 Q N 4.428 124.127 119.800 -0.169 0.000 2.466 19 Q HA 0.145 4.485 4.340 0.000 0.000 0.242 19 Q C -1.377 174.585 176.000 -0.064 0.000 1.046 19 Q CA -0.742 55.045 55.803 -0.025 0.000 0.841 19 Q CB 0.395 29.125 28.738 -0.013 0.000 1.193 19 Q HN 0.479 nan 8.270 nan 0.000 0.508 20 Y N 1.158 121.455 120.300 -0.004 0.000 2.379 20 Y HA 0.077 4.627 4.550 0.000 0.000 0.337 20 Y C 0.928 176.825 175.900 -0.005 0.000 1.238 20 Y CA -0.221 57.877 58.100 -0.004 0.000 1.405 20 Y CB 0.431 38.890 38.460 -0.003 0.000 1.310 20 Y HN 0.513 nan 8.280 nan 0.000 0.569 21 D N 0.993 121.478 120.400 0.142 0.000 2.398 21 D HA 0.101 4.741 4.640 0.000 0.000 0.247 21 D C 1.519 177.864 176.300 0.076 0.000 1.227 21 D CA -0.060 53.986 54.000 0.077 0.000 0.980 21 D CB 0.979 41.808 40.800 0.048 0.000 1.106 21 D HN 0.490 nan 8.370 nan 0.000 0.493 22 I N 0.292 120.887 120.570 0.041 0.000 2.113 22 I HA -0.322 3.848 4.170 0.000 0.000 0.238 22 I C 2.212 178.340 176.117 0.019 0.000 1.070 22 I CA 1.195 62.509 61.300 0.024 0.000 1.332 22 I CB -0.374 37.632 38.000 0.009 0.000 1.044 22 I HN 0.340 nan 8.210 nan 0.000 0.402 23 N N 1.076 119.786 118.700 0.017 0.000 2.061 23 N HA -0.242 4.498 4.740 0.000 0.000 0.193 23 N C 1.752 177.276 175.510 0.022 0.000 1.030 23 N CA 1.798 54.855 53.050 0.010 0.000 0.856 23 N CB -0.063 38.430 38.487 0.010 0.000 1.023 23 N HN 0.325 nan 8.380 nan 0.000 0.424 24 E N -0.573 119.657 120.200 0.051 0.000 2.150 24 E HA -0.104 4.246 4.350 0.000 0.000 0.193 24 E C 1.932 178.555 176.600 0.038 0.000 0.985 24 E CA 0.855 57.302 56.400 0.079 0.000 0.814 24 E CB -0.181 29.621 29.700 0.170 0.000 0.752 24 E HN 0.518 nan 8.360 nan 0.000 0.466 25 A N 0.992 123.835 122.820 0.038 0.000 1.933 25 A HA -0.178 4.142 4.320 0.000 0.000 0.218 25 A C 2.046 179.607 177.584 -0.039 0.000 1.175 25 A CA 1.231 53.259 52.037 -0.015 0.000 0.628 25 A CB -0.281 18.727 19.000 0.014 0.000 0.814 25 A HN 0.092 nan 8.150 nan 0.000 0.444 26 I N -0.366 120.194 120.570 -0.017 0.000 2.584 26 I HA -0.029 4.141 4.170 0.000 0.000 0.255 26 I C 2.736 178.844 176.117 -0.015 0.000 1.145 26 I CA 0.987 62.278 61.300 -0.015 0.000 1.462 26 I CB -0.507 37.483 38.000 -0.016 0.000 1.102 26 I HN 0.271 nan 8.210 nan 0.000 0.433 27 A N -0.134 122.679 122.820 -0.013 0.000 1.969 27 A HA -0.115 4.205 4.320 0.000 0.000 0.218 27 A C 2.177 179.743 177.584 -0.030 0.000 1.169 27 A CA 1.345 53.377 52.037 -0.008 0.000 0.635 27 A CB -0.655 18.350 19.000 0.008 0.000 0.810 27 A HN 0.368 nan 8.150 nan 0.000 0.445 28 L N -1.447 119.734 121.223 -0.070 0.000 2.375 28 L HA 0.216 4.556 4.340 0.000 0.000 0.215 28 L C 1.851 178.648 176.870 -0.122 0.000 1.108 28 L CA 0.822 55.576 54.840 -0.144 0.000 0.830 28 L CB -0.304 41.550 42.059 -0.342 0.000 0.959 28 L HN 0.238 nan 8.230 nan 0.000 0.457 29 L N -0.313 120.863 121.223 -0.080 0.000 2.191 29 L HA -0.099 4.241 4.340 0.000 0.000 0.212 29 L C 1.684 178.537 176.870 -0.029 0.000 1.103 29 L CA 1.417 56.227 54.840 -0.050 0.000 0.769 29 L CB -0.511 41.536 42.059 -0.019 0.000 0.908 29 L HN 0.211 nan 8.230 nan 0.000 0.438 30 K N -0.757 119.630 120.400 -0.023 0.000 2.679 30 K HA 0.028 4.348 4.320 0.000 0.000 0.280 30 K C 0.875 177.462 176.600 -0.022 0.000 1.040 30 K CA 0.170 56.453 56.287 -0.007 0.000 1.002 30 K CB 0.197 32.699 32.500 0.002 0.000 1.276 30 K HN 0.079 nan 8.250 nan 0.000 0.492 31 E N -1.311 118.882 120.200 -0.012 0.000 3.708 31 E HA -0.265 4.085 4.350 0.000 0.000 0.307 31 E C -0.108 176.481 176.600 -0.018 0.000 0.696 31 E CA 1.320 57.710 56.400 -0.016 0.000 1.048 31 E CB -1.028 28.655 29.700 -0.028 0.000 1.556 31 E HN 0.311 nan 8.360 nan 0.000 0.448 32 L N -1.280 119.932 121.223 -0.018 0.000 3.168 32 L HA 0.475 4.815 4.340 0.000 0.000 0.277 32 L C 1.052 177.922 176.870 -0.001 0.000 1.308 32 L CA 0.221 55.052 54.840 -0.015 0.000 0.976 32 L CB 0.778 42.819 42.059 -0.031 0.000 1.383 32 L HN 0.152 nan 8.230 nan 0.000 0.572 33 A N -0.950 121.875 122.820 0.009 0.000 2.051 33 A HA 0.127 4.447 4.320 0.000 0.000 0.218 33 A C 1.267 178.865 177.584 0.024 0.000 1.575 33 A CA 0.410 52.460 52.037 0.022 0.000 0.700 33 A CB -0.361 18.654 19.000 0.025 0.000 1.245 33 A HN 0.256 nan 8.150 nan 0.000 0.536 34 T N 1.452 116.016 114.554 0.017 0.000 2.465 34 T HA 0.132 4.482 4.350 0.000 0.000 0.430 34 T C 0.520 175.227 174.700 0.012 0.000 1.019 34 T CA 0.735 62.842 62.100 0.012 0.000 3.941 34 T CB -1.160 67.711 68.868 0.006 0.000 0.548 34 T HN 0.962 nan 8.240 nan 0.000 0.197 35 A N 1.794 124.625 122.820 0.019 0.000 1.893 35 A HA 0.653 4.973 4.320 0.000 0.000 0.175 35 A C 0.984 178.569 177.584 0.001 0.000 1.480 35 A CA -0.401 51.646 52.037 0.017 0.000 2.061 35 A CB 0.623 19.648 19.000 0.042 0.000 2.260 35 A HN 0.311 nan 8.150 nan 0.000 1.021 36 K N -0.909 119.504 120.400 0.023 0.000 4.355 36 K HA 0.413 4.733 4.320 0.000 0.000 0.265 36 K C 1.336 177.968 176.600 0.054 0.000 1.289 36 K CA 0.468 56.721 56.287 -0.057 0.000 1.755 36 K CB -1.246 31.103 32.500 -0.251 0.000 2.770 36 K HN 0.400 nan 8.250 nan 0.000 0.626 37 F N 1.341 121.279 119.950 -0.019 0.000 2.053 37 F HA 0.286 4.813 4.527 0.000 0.000 0.288 37 F C 1.131 176.915 175.800 -0.027 0.000 1.333 37 F CA -0.522 57.463 58.000 -0.025 0.000 1.130 37 F CB -1.025 37.958 39.000 -0.028 0.000 0.956 37 F HN -0.042 nan 8.300 nan 0.000 0.503 38 V N 0.144 120.167 119.914 0.181 0.000 2.818 38 V HA 0.253 4.373 4.120 0.000 0.000 0.256 38 V C -0.832 175.208 176.094 -0.089 0.000 0.925 38 V CA -0.644 61.667 62.300 0.020 0.000 0.908 38 V CB 0.396 32.206 31.823 -0.022 0.000 1.052 38 V HN 0.573 nan 8.190 nan 0.000 0.498 39 E N 3.186 123.356 120.200 -0.050 0.000 2.606 39 E HA 0.065 4.415 4.350 0.000 0.000 0.248 39 E C 0.460 177.021 176.600 -0.065 0.000 1.005 39 E CA 0.284 56.635 56.400 -0.083 0.000 0.946 39 E CB 0.513 30.203 29.700 -0.017 0.000 0.928 39 E HN 0.775 nan 8.360 nan 0.000 0.494 40 S N 3.687 119.331 115.700 -0.095 0.000 3.106 40 S HA -0.021 4.449 4.470 0.000 0.000 0.304 40 S C -0.042 174.554 174.600 -0.006 0.000 1.118 40 S CA -0.411 57.758 58.200 -0.051 0.000 1.403 40 S CB -0.225 62.936 63.200 -0.065 0.000 1.555 40 S HN 0.336 nan 8.310 nan 0.000 0.584 41 V N 4.355 124.279 119.914 0.016 0.000 2.584 41 V HA -0.074 4.047 4.120 0.000 0.000 0.303 41 V C 0.500 176.618 176.094 0.041 0.000 1.035 41 V CA 0.504 62.822 62.300 0.031 0.000 1.172 41 V CB 0.004 31.853 31.823 0.044 0.000 0.896 41 V HN 0.649 nan 8.190 nan 0.000 0.486 42 D N 3.452 123.879 120.400 0.044 0.000 2.592 42 D HA 0.687 5.327 4.640 0.000 0.000 0.259 42 D C -0.788 175.543 176.300 0.053 0.000 1.144 42 D CA -0.419 53.618 54.000 0.061 0.000 1.080 42 D CB 1.485 42.350 40.800 0.109 0.000 1.225 42 D HN 0.294 nan 8.370 nan 0.000 0.619 43 V N 0.484 120.436 119.914 0.063 0.000 2.419 43 V HA 0.660 4.780 4.120 0.000 0.000 0.287 43 V C -0.612 175.517 176.094 0.059 0.000 1.017 43 V CA -0.882 61.441 62.300 0.038 0.000 0.844 43 V CB 1.072 32.900 31.823 0.009 0.000 1.011 43 V HN 0.683 nan 8.190 nan 0.000 0.429 44 A N 5.029 127.872 122.820 0.038 0.000 2.290 44 A HA 0.935 5.255 4.320 0.000 0.000 0.310 44 A C -0.299 177.279 177.584 -0.011 0.000 1.202 44 A CA -0.438 51.614 52.037 0.025 0.000 0.837 44 A CB 1.326 20.305 19.000 -0.034 0.000 1.139 44 A HN 1.570 nan 8.150 nan 0.000 0.509 45 V N 0.561 120.462 119.914 -0.023 0.000 3.087 45 V HA 0.593 4.714 4.120 0.000 0.000 0.306 45 V C -0.733 175.313 176.094 -0.080 0.000 1.187 45 V CA -1.129 61.135 62.300 -0.061 0.000 0.999 45 V CB 2.146 33.914 31.823 -0.092 0.000 1.049 45 V HN 0.821 nan 8.190 nan 0.000 0.431 46 N N 3.288 121.931 118.700 -0.094 0.000 2.485 46 N HA 0.429 5.170 4.740 0.000 0.000 0.243 46 N C -0.783 174.630 175.510 -0.162 0.000 0.987 46 N CA -0.364 52.628 53.050 -0.097 0.000 0.940 46 N CB 0.907 39.354 38.487 -0.066 0.000 1.122 46 N HN 0.825 nan 8.380 nan 0.000 0.509 47 L N 1.730 122.833 121.223 -0.200 0.000 2.371 47 L HA 0.334 4.674 4.340 0.000 0.000 0.272 47 L C 1.535 178.305 176.870 -0.167 0.000 1.124 47 L CA -0.778 53.865 54.840 -0.328 0.000 0.816 47 L CB 0.989 42.838 42.059 -0.351 0.000 1.129 47 L HN 0.525 nan 8.230 nan 0.000 0.448 48 G N 4.881 113.598 108.800 -0.138 0.000 3.458 48 G HA2 0.454 4.414 3.960 0.000 0.000 0.256 48 G HA3 0.454 4.414 3.960 0.000 0.000 0.256 48 G C -0.055 174.869 174.900 0.040 0.000 0.938 48 G CA -0.161 44.927 45.100 -0.021 0.000 1.890 48 G HN 0.568 nan 8.290 nan 0.000 0.639 49 I N -3.070 117.519 120.570 0.030 0.000 3.239 49 I HA 0.676 4.846 4.170 0.000 0.000 0.314 49 I C -1.559 174.580 176.117 0.037 0.000 1.126 49 I CA -1.525 59.812 61.300 0.061 0.000 0.973 49 I CB 2.538 40.597 38.000 0.098 0.000 1.252 49 I HN -0.053 nan 8.210 nan 0.000 0.463 50 D N 1.664 122.088 120.400 0.040 0.000 2.443 50 D HA 0.555 5.195 4.640 0.000 0.000 0.221 50 D C 0.949 177.266 176.300 0.029 0.000 1.097 50 D CA -0.073 53.944 54.000 0.028 0.000 0.865 50 D CB 1.823 42.638 40.800 0.025 0.000 1.034 50 D HN 0.720 nan 8.370 nan 0.000 0.511 51 A N 4.702 127.537 122.820 0.024 0.000 1.958 51 A HA -0.263 4.057 4.320 0.000 0.000 0.221 51 A C 2.128 179.726 177.584 0.022 0.000 1.178 51 A CA 1.379 53.431 52.037 0.025 0.000 0.642 51 A CB -0.278 18.734 19.000 0.020 0.000 0.816 51 A HN 0.664 nan 8.150 nan 0.000 0.453 52 R N -0.019 120.491 120.500 0.018 0.000 2.073 52 R HA -0.052 4.288 4.340 0.000 0.000 0.234 52 R C 0.325 176.635 176.300 0.016 0.000 1.134 52 R CA 1.087 57.196 56.100 0.015 0.000 0.952 52 R CB -0.286 30.022 30.300 0.012 0.000 0.850 52 R HN 0.448 nan 8.270 nan 0.000 0.433 53 K N 0.779 121.191 120.400 0.019 0.000 2.436 53 K HA -0.031 4.289 4.320 0.000 0.000 0.275 53 K C 1.322 177.935 176.600 0.021 0.000 0.999 53 K CA 0.136 56.434 56.287 0.019 0.000 0.980 53 K CB 1.059 33.572 32.500 0.021 0.000 0.919 53 K HN 0.151 nan 8.250 nan 0.000 0.484 54 S N 1.465 117.176 115.700 0.017 0.000 2.377 54 S HA -0.140 4.330 4.470 0.000 0.000 0.223 54 S C 1.324 175.937 174.600 0.021 0.000 1.030 54 S CA 1.110 59.320 58.200 0.017 0.000 0.970 54 S CB -0.138 63.068 63.200 0.011 0.000 0.830 54 S HN 0.798 nan 8.310 nan 0.000 0.473 55 D N 0.695 121.107 120.400 0.019 0.000 2.378 55 D HA -0.113 4.527 4.640 0.000 0.000 0.222 55 D C 1.533 177.852 176.300 0.031 0.000 0.980 55 D CA 0.540 54.552 54.000 0.020 0.000 0.907 55 D CB -0.240 40.569 40.800 0.015 0.000 0.899 55 D HN 0.369 nan 8.370 nan 0.000 0.527 56 Q N 0.129 119.952 119.800 0.039 0.000 2.339 56 Q HA 0.080 4.420 4.340 0.000 0.000 0.205 56 Q C 0.525 176.570 176.000 0.075 0.000 0.925 56 Q CA -0.013 55.824 55.803 0.056 0.000 0.898 56 Q CB 0.031 28.800 28.738 0.051 0.000 1.013 56 Q HN 0.350 nan 8.270 nan 0.000 0.504 57 N N 0.977 119.714 118.700 0.061 0.000 2.344 57 N HA 0.017 4.757 4.740 0.000 0.000 0.236 57 N C -0.465 175.102 175.510 0.096 0.000 1.279 57 N CA 0.428 53.520 53.050 0.070 0.000 0.882 57 N CB 0.964 39.479 38.487 0.047 0.000 1.110 57 N HN -0.159 nan 8.380 nan 0.000 0.436 58 V N 1.857 121.847 119.914 0.128 0.000 2.447 58 V HA 0.412 4.532 4.120 0.000 0.000 0.292 58 V C 0.080 176.292 176.094 0.198 0.000 1.021 58 V CA -0.667 61.745 62.300 0.188 0.000 0.850 58 V CB 1.493 33.484 31.823 0.280 0.000 1.005 58 V HN 0.598 nan 8.190 nan 0.000 0.426 59 R N 2.725 123.281 120.500 0.092 0.000 2.673 59 R HA 0.829 5.169 4.340 0.000 0.000 0.281 59 R C -0.202 175.891 176.300 -0.345 0.000 0.991 59 R CA 0.062 56.093 56.100 -0.115 0.000 0.896 59 R CB 2.451 32.693 30.300 -0.097 0.000 1.201 59 R HN 0.928 nan 8.270 nan 0.000 0.457 60 G N 0.937 109.156 108.800 -0.969 0.000 2.428 60 G HA2 0.583 4.544 3.960 0.000 0.000 0.305 60 G HA3 0.583 4.544 3.960 0.000 0.000 0.305 60 G C -1.997 172.337 174.900 -0.944 0.000 1.260 60 G CA -0.113 44.508 45.100 -0.798 0.000 0.853 60 G HN 0.749 nan 8.290 nan 0.000 0.480 61 A N -1.162 121.443 122.820 -0.358 0.000 2.498 61 A HA 0.914 5.234 4.320 0.000 0.000 0.298 61 A C -0.669 176.997 177.584 0.137 0.000 1.075 61 A CA 0.054 52.035 52.037 -0.092 0.000 0.714 61 A CB 2.009 20.964 19.000 -0.075 0.000 1.299 61 A HN 1.702 nan 8.150 nan 0.000 0.407 62 T N 0.547 115.200 114.554 0.164 0.000 2.928 62 T HA 0.451 4.801 4.350 0.000 0.000 0.296 62 T C -0.931 173.809 174.700 0.067 0.000 1.000 62 T CA -0.288 61.892 62.100 0.134 0.000 0.989 62 T CB 0.772 69.733 68.868 0.155 0.000 1.005 62 T HN 0.872 nan 8.240 nan 0.000 0.442 63 V N 7.557 127.494 119.914 0.038 0.000 2.180 63 V HA 0.179 4.299 4.120 0.000 0.000 0.238 63 V C 0.924 177.021 176.094 0.003 0.000 1.337 63 V CA 0.149 62.455 62.300 0.011 0.000 1.338 63 V CB -1.517 30.306 31.823 0.000 0.000 1.431 63 V HN 0.729 nan 8.190 nan 0.000 0.498 64 L N 5.070 126.298 121.223 0.009 0.000 2.482 64 L HA 0.365 4.705 4.340 0.000 0.000 0.242 64 L C -1.096 175.763 176.870 -0.019 0.000 1.210 64 L CA -1.626 53.219 54.840 0.009 0.000 0.819 64 L CB 0.068 42.146 42.059 0.032 0.000 1.203 64 L HN 0.368 nan 8.230 nan 0.000 0.495 65 P HA 0.032 nan 4.420 nan 0.000 0.259 65 P C -1.205 175.998 177.300 -0.162 0.000 1.211 65 P CA 0.600 63.693 63.100 -0.011 0.000 0.810 65 P CB 0.122 31.910 31.700 0.146 0.000 0.815 66 H N 1.350 120.439 119.070 0.032 0.000 6.285 66 H HA 0.182 4.738 4.556 0.000 0.000 0.889 66 H C 0.356 175.691 175.328 0.011 0.000 1.982 66 H CA 0.070 56.131 56.048 0.021 0.000 1.399 66 H CB -1.077 28.697 29.762 0.020 0.000 4.693 66 H HN 0.814 nan 8.280 nan 0.000 0.689 67 G N 2.272 111.139 108.800 0.113 0.000 2.565 67 G HA2 0.183 4.143 3.960 0.000 0.000 0.229 67 G HA3 0.183 4.143 3.960 0.000 0.000 0.229 67 G C -0.610 174.317 174.900 0.045 0.000 1.242 67 G CA -0.177 44.963 45.100 0.066 0.000 1.055 67 G HN 0.659 nan 8.290 nan 0.000 0.604 68 T N -0.507 114.072 114.554 0.042 0.000 2.923 68 T HA 0.997 5.347 4.350 0.000 0.000 0.311 68 T C 0.496 175.214 174.700 0.029 0.000 1.183 68 T CA 0.546 62.664 62.100 0.030 0.000 1.020 68 T CB 2.024 70.906 68.868 0.022 0.000 1.165 68 T HN 2.257 nan 8.240 nan 0.000 0.482 69 G N 1.338 110.153 108.800 0.025 0.000 2.422 69 G HA2 -0.103 3.857 3.960 0.000 0.000 0.607 69 G HA3 -0.103 3.857 3.960 0.000 0.000 0.607 69 G C 0.408 175.321 174.900 0.022 0.000 1.270 69 G CA -0.207 44.906 45.100 0.022 0.000 0.992 69 G HN 0.737 nan 8.290 nan 0.000 0.499 70 R N -0.074 120.437 120.500 0.018 0.000 2.198 70 R HA -0.181 4.159 4.340 0.000 0.000 0.258 70 R C 2.945 179.257 176.300 0.020 0.000 1.173 70 R CA 2.224 58.334 56.100 0.017 0.000 0.991 70 R CB -0.534 29.775 30.300 0.014 0.000 0.879 70 R HN 0.561 nan 8.270 nan 0.000 0.460 71 S N 0.637 116.350 115.700 0.022 0.000 2.370 71 S HA -0.075 4.395 4.470 0.000 0.000 0.226 71 S C 0.866 175.483 174.600 0.029 0.000 1.033 71 S CA 0.619 58.833 58.200 0.023 0.000 1.011 71 S CB -0.064 63.150 63.200 0.022 0.000 0.852 71 S HN 0.092 nan 8.310 nan 0.000 0.457 72 V N 3.333 123.267 119.914 0.033 0.000 2.584 72 V HA 0.041 4.161 4.120 0.000 0.000 0.303 72 V C 0.637 176.761 176.094 0.051 0.000 1.035 72 V CA 0.564 62.889 62.300 0.042 0.000 1.172 72 V CB -0.190 31.658 31.823 0.042 0.000 0.896 72 V HN 0.350 nan 8.190 nan 0.000 0.486 73 R N 3.912 124.453 120.500 0.070 0.000 2.205 73 R HA 0.424 4.764 4.340 0.000 0.000 0.342 73 R C -0.723 175.646 176.300 0.115 0.000 1.058 73 R CA -0.408 55.745 56.100 0.087 0.000 0.904 73 R CB 0.975 31.338 30.300 0.104 0.000 1.089 73 R HN 0.580 nan 8.270 nan 0.000 0.471 74 V N 2.327 122.286 119.914 0.074 0.000 2.546 74 V HA 0.468 4.588 4.120 0.000 0.000 0.284 74 V C 0.319 176.431 176.094 0.029 0.000 1.050 74 V CA -0.640 61.696 62.300 0.061 0.000 0.981 74 V CB 1.543 33.386 31.823 0.033 0.000 0.990 74 V HN 0.806 nan 8.190 nan 0.000 0.474 75 A N 4.607 127.431 122.820 0.007 0.000 2.310 75 A HA 0.706 5.026 4.320 0.000 0.000 0.304 75 A C -0.762 176.811 177.584 -0.019 0.000 1.231 75 A CA -0.492 51.495 52.037 -0.084 0.000 0.799 75 A CB 1.429 20.303 19.000 -0.209 0.000 1.162 75 A HN 0.814 nan 8.150 nan 0.000 0.486 76 V N 3.509 123.347 119.914 -0.128 0.000 2.483 76 V HA 0.814 4.934 4.120 0.000 0.000 0.295 76 V C -1.533 174.442 176.094 -0.198 0.000 1.035 76 V CA -0.665 61.618 62.300 -0.029 0.000 0.896 76 V CB 1.148 32.949 31.823 -0.038 0.000 0.986 76 V HN 0.628 nan 8.190 nan 0.000 0.447 77 F N 5.165 125.069 119.950 -0.077 0.000 2.434 77 F HA 0.677 5.204 4.527 0.000 0.000 0.355 77 F C 0.573 176.345 175.800 -0.046 0.000 1.115 77 F CA -0.327 57.633 58.000 -0.066 0.000 1.010 77 F CB 1.801 40.755 39.000 -0.076 0.000 1.234 77 F HN 0.716 nan 8.300 nan 0.000 0.439 78 T N -0.456 114.141 114.554 0.073 0.000 2.645 78 T HA 0.689 5.039 4.350 0.000 0.000 0.273 78 T C -1.094 173.623 174.700 0.029 0.000 0.960 78 T CA -0.830 61.296 62.100 0.044 0.000 1.051 78 T CB 2.438 71.314 68.868 0.014 0.000 1.366 78 T HN 0.533 nan 8.240 nan 0.000 0.536 79 Q N -0.798 119.012 119.800 0.016 0.000 2.377 79 Q HA 0.500 4.840 4.340 0.000 0.000 0.279 79 Q C 0.401 176.402 176.000 0.002 0.000 1.049 79 Q CA 0.038 55.847 55.803 0.010 0.000 0.825 79 Q CB 1.472 30.218 28.738 0.014 0.000 1.401 79 Q HN 1.479 nan 8.270 nan 0.000 0.404 80 G N 1.581 110.381 108.800 -0.001 0.000 2.574 80 G HA2 -0.410 3.550 3.960 0.000 0.000 0.286 80 G HA3 -0.410 3.550 3.960 0.000 0.000 0.286 80 G C 0.713 175.609 174.900 -0.006 0.000 1.212 80 G CA 0.663 45.761 45.100 -0.003 0.000 0.979 80 G HN 1.215 nan 8.290 nan 0.000 0.557 81 A N -0.224 122.593 122.820 -0.005 0.000 2.067 81 A HA -0.014 4.306 4.320 0.000 0.000 0.219 81 A C 2.135 179.715 177.584 -0.008 0.000 1.158 81 A CA 2.108 54.141 52.037 -0.007 0.000 0.661 81 A CB -0.513 18.484 19.000 -0.005 0.000 0.801 81 A HN 0.681 nan 8.150 nan 0.000 0.452 82 N N 0.772 119.469 118.700 -0.006 0.000 2.272 82 N HA -0.167 4.573 4.740 0.000 0.000 0.185 82 N C 1.800 177.303 175.510 -0.012 0.000 1.014 82 N CA 1.331 54.377 53.050 -0.006 0.000 0.870 82 N CB -0.368 38.119 38.487 -0.000 0.000 0.975 82 N HN 0.538 nan 8.380 nan 0.000 0.433 83 A N 1.539 124.349 122.820 -0.017 0.000 1.898 83 A HA -0.138 4.182 4.320 0.000 0.000 0.216 83 A C 2.120 179.686 177.584 -0.030 0.000 1.181 83 A CA 1.196 53.215 52.037 -0.029 0.000 0.620 83 A CB -0.367 18.614 19.000 -0.032 0.000 0.819 83 A HN 0.314 nan 8.150 nan 0.000 0.442 84 E N -0.160 120.027 120.200 -0.022 0.000 2.072 84 E HA -0.072 4.278 4.350 0.000 0.000 0.191 84 E C 2.290 178.879 176.600 -0.018 0.000 0.985 84 E CA 0.843 57.231 56.400 -0.020 0.000 0.801 84 E CB -0.302 29.390 29.700 -0.015 0.000 0.750 84 E HN 0.602 nan 8.360 nan 0.000 0.452 85 A N 1.557 124.368 122.820 -0.015 0.000 1.978 85 A HA -0.131 4.189 4.320 0.000 0.000 0.220 85 A C 2.367 179.942 177.584 -0.014 0.000 1.170 85 A CA 1.697 53.727 52.037 -0.012 0.000 0.636 85 A CB -0.523 18.472 19.000 -0.009 0.000 0.810 85 A HN 0.291 nan 8.150 nan 0.000 0.448 86 A N -0.444 122.364 122.820 -0.020 0.000 1.929 86 A HA -0.072 4.248 4.320 0.000 0.000 0.216 86 A C 2.106 179.672 177.584 -0.029 0.000 1.176 86 A CA 1.754 53.776 52.037 -0.025 0.000 0.628 86 A CB -0.359 18.619 19.000 -0.036 0.000 0.816 86 A HN 0.550 nan 8.150 nan 0.000 0.444 87 K N -0.143 120.239 120.400 -0.031 0.000 2.001 87 K HA -0.049 4.271 4.320 0.000 0.000 0.208 87 K C 2.095 178.683 176.600 -0.021 0.000 1.048 87 K CA 1.207 57.476 56.287 -0.030 0.000 0.932 87 K CB -0.326 32.156 32.500 -0.030 0.000 0.715 87 K HN 0.323 nan 8.250 nan 0.000 0.437 88 A N 0.874 123.684 122.820 -0.017 0.000 2.015 88 A HA -0.041 4.279 4.320 0.000 0.000 0.219 88 A C 2.217 179.795 177.584 -0.010 0.000 1.163 88 A CA 1.604 53.634 52.037 -0.012 0.000 0.646 88 A CB -0.596 18.398 19.000 -0.010 0.000 0.806 88 A HN 0.500 nan 8.150 nan 0.000 0.448 89 A N -1.513 121.301 122.820 -0.011 0.000 1.877 89 A HA 0.293 4.613 4.320 0.000 0.000 0.216 89 A C 1.998 179.578 177.584 -0.007 0.000 1.186 89 A CA 2.092 54.124 52.037 -0.008 0.000 0.620 89 A CB -0.721 18.273 19.000 -0.009 0.000 0.822 89 A HN 1.759 nan 8.150 nan 0.000 0.443 90 G N -3.273 105.521 108.800 -0.010 0.000 2.273 90 G HA2 0.299 4.259 3.960 0.000 0.000 0.162 90 G HA3 0.299 4.259 3.960 0.000 0.000 0.162 90 G C 0.290 175.185 174.900 -0.008 0.000 1.006 90 G CA 0.092 45.188 45.100 -0.007 0.000 0.704 90 G HN 1.437 nan 8.290 nan 0.000 0.487 91 A N 0.640 123.450 122.820 -0.015 0.000 2.524 91 A HA 0.545 4.865 4.320 0.000 0.000 0.250 91 A C 1.237 178.806 177.584 -0.024 0.000 1.078 91 A CA 1.160 53.185 52.037 -0.020 0.000 0.761 91 A CB 0.164 19.143 19.000 -0.035 0.000 1.012 91 A HN 0.480 nan 8.150 nan 0.000 0.500 92 E N 0.963 121.156 120.200 -0.012 0.000 2.077 92 E HA -0.133 4.217 4.350 0.000 0.000 0.193 92 E C -0.513 176.070 176.600 -0.028 0.000 0.989 92 E CA 0.897 57.292 56.400 -0.008 0.000 0.800 92 E CB -0.145 29.564 29.700 0.015 0.000 0.746 92 E HN 0.577 nan 8.360 nan 0.000 0.452 93 L N 0.574 121.765 121.223 -0.053 0.000 2.356 93 L HA 0.325 4.665 4.340 0.000 0.000 0.277 93 L C -0.656 176.099 176.870 -0.192 0.000 0.996 93 L CA -0.518 54.257 54.840 -0.109 0.000 0.822 93 L CB 2.088 44.084 42.059 -0.106 0.000 1.256 93 L HN -0.239 nan 8.230 nan 0.000 0.413 94 V N 1.240 121.034 119.914 -0.201 0.000 2.962 94 V HA 1.051 5.171 4.120 0.000 0.000 0.313 94 V C 0.127 176.057 176.094 -0.273 0.000 1.099 94 V CA -0.492 61.667 62.300 -0.236 0.000 0.971 94 V CB 1.940 33.682 31.823 -0.135 0.000 1.028 94 V HN 0.890 nan 8.190 nan 0.000 0.430 95 G N 1.808 110.425 108.800 -0.305 0.000 2.325 95 G HA2 0.432 4.392 3.960 0.000 0.000 0.297 95 G HA3 0.432 4.392 3.960 0.000 0.000 0.297 95 G C -1.270 173.519 174.900 -0.185 0.000 1.448 95 G CA -0.816 44.140 45.100 -0.241 0.000 0.838 95 G HN 0.498 nan 8.290 nan 0.000 0.579 96 M N -0.343 119.214 119.600 -0.071 0.000 2.237 96 M HA 0.341 4.821 4.480 0.000 0.000 0.209 96 M C 1.624 177.984 176.300 0.100 0.000 1.058 96 M CA -0.271 55.039 55.300 0.017 0.000 1.376 96 M CB 0.288 32.895 32.600 0.012 0.000 1.151 96 M HN 0.675 nan 8.290 nan 0.000 0.711 97 E N 0.527 120.786 120.200 0.098 0.000 2.333 97 E HA -0.175 4.175 4.350 0.000 0.000 0.198 97 E C 1.045 177.703 176.600 0.097 0.000 1.007 97 E CA 1.039 57.507 56.400 0.113 0.000 0.845 97 E CB -0.217 29.520 29.700 0.061 0.000 0.766 97 E HN 0.528 nan 8.360 nan 0.000 0.507 98 D N 0.526 120.964 120.400 0.064 0.000 2.144 98 D HA -0.148 4.492 4.640 0.000 0.000 0.199 98 D C 1.274 177.612 176.300 0.063 0.000 0.984 98 D CA 0.781 54.809 54.000 0.046 0.000 0.834 98 D CB -0.025 40.787 40.800 0.020 0.000 0.955 98 D HN 0.072 nan 8.370 nan 0.000 0.465 99 L N 0.267 121.534 121.223 0.075 0.000 2.622 99 L HA 0.080 4.420 4.340 0.000 0.000 0.233 99 L C 2.068 179.071 176.870 0.222 0.000 1.156 99 L CA 0.437 55.332 54.840 0.093 0.000 0.866 99 L CB -0.718 41.309 42.059 -0.055 0.000 0.980 99 L HN -0.020 nan 8.230 nan 0.000 0.448 100 A N -1.021 121.924 122.820 0.208 0.000 2.119 100 A HA -0.120 4.200 4.320 0.000 0.000 0.217 100 A C 1.936 179.576 177.584 0.092 0.000 1.153 100 A CA 1.199 53.323 52.037 0.144 0.000 0.692 100 A CB -0.251 18.793 19.000 0.072 0.000 0.799 100 A HN 0.366 nan 8.150 nan 0.000 0.458 101 D N 0.068 120.518 120.400 0.083 0.000 2.120 101 D HA -0.152 4.488 4.640 0.000 0.000 0.202 101 D C 2.286 178.627 176.300 0.069 0.000 0.972 101 D CA 1.591 55.628 54.000 0.061 0.000 0.837 101 D CB -0.409 40.419 40.800 0.047 0.000 0.989 101 D HN 0.846 nan 8.370 nan 0.000 0.469 102 Q N 0.515 120.363 119.800 0.080 0.000 2.226 102 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 102 Q C 1.977 178.045 176.000 0.113 0.000 0.975 102 Q CA 0.961 56.814 55.803 0.084 0.000 0.866 102 Q CB -0.069 28.716 28.738 0.078 0.000 0.915 102 Q HN 0.192 nan 8.270 nan 0.000 0.440 103 I N 1.321 121.976 120.570 0.142 0.000 2.233 103 I HA -0.142 4.028 4.170 0.000 0.000 0.243 103 I C 2.311 178.500 176.117 0.119 0.000 1.093 103 I CA 1.229 62.634 61.300 0.175 0.000 1.380 103 I CB -0.951 37.159 38.000 0.183 0.000 1.067 103 I HN 0.208 nan 8.210 nan 0.000 0.413 104 K N 1.683 122.134 120.400 0.084 0.000 2.152 104 K HA -0.204 4.116 4.320 0.000 0.000 0.206 104 K C 2.012 178.646 176.600 0.056 0.000 1.048 104 K CA 1.488 57.810 56.287 0.058 0.000 0.933 104 K CB -0.185 32.340 32.500 0.043 0.000 0.721 104 K HN 0.184 nan 8.250 nan 0.000 0.447 105 K N -1.898 118.539 120.400 0.062 0.000 1.965 105 K HA -0.036 4.284 4.320 0.000 0.000 0.214 105 K C 1.446 178.079 176.600 0.055 0.000 1.042 105 K CA 1.784 58.102 56.287 0.053 0.000 0.950 105 K CB -0.238 32.294 32.500 0.053 0.000 0.733 105 K HN 0.291 nan 8.250 nan 0.000 0.441 106 G N -0.782 108.059 108.800 0.069 0.000 3.302 106 G HA2 -0.057 3.903 3.960 0.000 0.000 0.137 106 G HA3 -0.057 3.903 3.960 0.000 0.000 0.137 106 G C -1.018 173.934 174.900 0.088 0.000 1.353 106 G CA -0.217 44.922 45.100 0.064 0.000 0.965 106 G HN 0.399 nan 8.290 nan 0.000 0.564 107 E N 0.846 121.101 120.200 0.092 0.000 1.414 107 E HA -0.161 4.189 4.350 0.000 0.000 0.351 107 E C 0.732 177.444 176.600 0.186 0.000 0.578 107 E CA 0.289 56.763 56.400 0.124 0.000 1.318 107 E CB -0.102 29.686 29.700 0.146 0.000 0.433 107 E HN 0.253 nan 8.360 nan 0.000 0.382 108 M N 1.944 121.558 119.600 0.024 0.000 2.292 108 M HA 0.067 4.547 4.480 0.000 0.000 0.286 108 M C -0.061 175.849 176.300 -0.651 0.000 1.002 108 M CA -0.025 55.100 55.300 -0.292 0.000 1.029 108 M CB 0.075 32.512 32.600 -0.271 0.000 1.537 108 M HN 0.246 nan 8.290 nan 0.000 0.543 109 N N 2.996 121.587 118.700 -0.181 0.000 2.380 109 N HA 0.110 4.850 4.740 0.000 0.000 0.292 109 N C -1.141 174.402 175.510 0.056 0.000 1.302 109 N CA 0.643 53.631 53.050 -0.103 0.000 1.007 109 N CB -0.612 37.883 38.487 0.013 0.000 1.408 109 N HN 0.175 nan 8.380 nan 0.000 0.487 110 F N -1.152 118.818 119.950 0.033 0.000 2.686 110 F HA 0.277 4.804 4.527 0.000 0.000 0.315 110 F C -0.126 175.694 175.800 0.033 0.000 1.088 110 F CA -1.153 56.870 58.000 0.038 0.000 1.034 110 F CB 0.596 39.634 39.000 0.062 0.000 1.280 110 F HN -0.111 nan 8.300 nan 0.000 0.463 111 D N 1.083 121.629 120.400 0.243 0.000 2.149 111 D HA 0.076 4.716 4.640 0.000 0.000 0.206 111 D C 0.166 176.597 176.300 0.218 0.000 0.967 111 D CA 1.466 55.559 54.000 0.155 0.000 0.848 111 D CB 1.091 41.945 40.800 0.091 0.000 0.998 111 D HN 0.303 nan 8.370 nan 0.000 0.474 112 V N 0.514 120.566 119.914 0.229 0.000 3.040 112 V HA 0.441 4.561 4.120 0.000 0.000 0.312 112 V C -1.380 174.791 176.094 0.128 0.000 1.115 112 V CA -0.662 61.736 62.300 0.164 0.000 0.998 112 V CB 2.648 34.524 31.823 0.088 0.000 1.042 112 V HN -0.198 nan 8.190 nan 0.000 0.433 113 V N 6.313 126.267 119.914 0.066 0.000 2.531 113 V HA 0.594 4.714 4.120 0.000 0.000 0.301 113 V C -0.683 175.427 176.094 0.027 0.000 1.034 113 V CA -0.541 61.766 62.300 0.011 0.000 0.865 113 V CB 1.575 33.334 31.823 -0.106 0.000 0.995 113 V HN 0.637 nan 8.190 nan 0.000 0.424 114 I N 3.474 124.087 120.570 0.071 0.000 2.603 114 I HA 0.950 5.120 4.170 0.000 0.000 0.300 114 I C 0.219 176.396 176.117 0.100 0.000 1.017 114 I CA -0.449 60.884 61.300 0.054 0.000 1.098 114 I CB 1.779 39.801 38.000 0.038 0.000 1.279 114 I HN 0.788 nan 8.210 nan 0.000 0.437 115 A N 3.349 126.202 122.820 0.055 0.000 2.586 115 A HA 0.736 5.056 4.320 0.000 0.000 0.290 115 A C -0.703 176.899 177.584 0.030 0.000 1.086 115 A CA -0.492 51.587 52.037 0.070 0.000 0.665 115 A CB 1.418 20.447 19.000 0.049 0.000 1.279 115 A HN 0.703 nan 8.150 nan 0.000 0.423 116 S N 0.284 116.004 115.700 0.033 0.000 2.616 116 S HA 0.588 5.058 4.470 0.000 0.000 0.277 116 S C -2.224 172.379 174.600 0.006 0.000 1.234 116 S CA -1.186 57.024 58.200 0.016 0.000 1.028 116 S CB 1.185 64.395 63.200 0.017 0.000 0.988 116 S HN 0.351 nan 8.310 nan 0.000 0.522 117 P HA -0.168 nan 4.420 nan 0.000 0.218 117 P C 1.107 178.405 177.300 -0.004 0.000 1.146 117 P CA 1.349 64.445 63.100 -0.006 0.000 0.813 117 P CB -0.078 31.619 31.700 -0.005 0.000 0.778 118 D N -0.515 119.886 120.400 0.001 0.000 2.264 118 D HA -0.086 4.554 4.640 0.000 0.000 0.208 118 D C 1.214 177.516 176.300 0.003 0.000 0.966 118 D CA 1.068 55.070 54.000 0.002 0.000 0.864 118 D CB -0.476 40.328 40.800 0.005 0.000 0.933 118 D HN 0.143 nan 8.370 nan 0.000 0.499 119 A N -0.247 122.577 122.820 0.005 0.000 2.535 119 A HA 0.293 4.613 4.320 0.000 0.000 0.273 119 A C 1.862 179.435 177.584 -0.019 0.000 1.267 119 A CA -0.378 51.662 52.037 0.005 0.000 0.940 119 A CB -0.025 18.994 19.000 0.031 0.000 1.101 119 A HN -0.006 nan 8.150 nan 0.000 0.521 120 M N -0.612 118.974 119.600 -0.023 0.000 2.254 120 M HA 0.018 4.498 4.480 0.000 0.000 0.265 120 M C 2.072 178.349 176.300 -0.038 0.000 1.066 120 M CA 1.178 56.455 55.300 -0.038 0.000 1.123 120 M CB -0.855 31.727 32.600 -0.030 0.000 1.388 120 M HN 0.617 nan 8.290 nan 0.000 0.425 121 R N 0.450 120.934 120.500 -0.026 0.000 2.075 121 R HA -0.101 4.239 4.340 0.000 0.000 0.232 121 R C 2.123 178.408 176.300 -0.026 0.000 1.126 121 R CA 1.535 57.621 56.100 -0.022 0.000 0.963 121 R CB -0.077 30.215 30.300 -0.014 0.000 0.858 121 R HN 0.353 nan 8.270 nan 0.000 0.435 122 V N -2.195 117.704 119.914 -0.025 0.000 2.548 122 V HA -0.082 4.038 4.120 0.000 0.000 0.249 122 V C 2.035 178.101 176.094 -0.047 0.000 1.055 122 V CA 1.297 63.582 62.300 -0.025 0.000 1.065 122 V CB -0.412 31.404 31.823 -0.012 0.000 0.681 122 V HN 0.051 nan 8.190 nan 0.000 0.462 123 V N 1.782 121.652 119.914 -0.074 0.000 2.591 123 V HA 0.045 4.165 4.120 0.000 0.000 0.249 123 V C 2.872 178.907 176.094 -0.099 0.000 1.053 123 V CA 1.819 64.042 62.300 -0.128 0.000 1.068 123 V CB -1.125 30.580 31.823 -0.197 0.000 0.689 123 V HN 0.620 nan 8.190 nan 0.000 0.462 124 G N -0.886 107.873 108.800 -0.068 0.000 2.422 124 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 124 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 124 G C 1.473 176.351 174.900 -0.037 0.000 1.146 124 G CA 0.410 45.480 45.100 -0.050 0.000 0.769 124 G HN 0.423 nan 8.290 nan 0.000 0.547 125 Q N -0.001 119.780 119.800 -0.032 0.000 2.135 125 Q HA 0.002 4.342 4.340 0.000 0.000 0.204 125 Q C 2.223 178.210 176.000 -0.021 0.000 0.981 125 Q CA 0.828 56.619 55.803 -0.021 0.000 0.856 125 Q CB -0.246 28.482 28.738 -0.016 0.000 0.902 125 Q HN 0.509 nan 8.270 nan 0.000 0.425 126 L N -0.289 120.914 121.223 -0.033 0.000 2.728 126 L HA 0.225 4.566 4.340 0.000 0.000 0.235 126 L C 1.595 178.445 176.870 -0.035 0.000 1.197 126 L CA -0.077 54.745 54.840 -0.030 0.000 0.992 126 L CB -0.124 41.911 42.059 -0.040 0.000 1.263 126 L HN 0.069 nan 8.230 nan 0.000 0.484 127 G N -0.874 107.907 108.800 -0.033 0.000 2.920 127 G HA2 -0.106 3.854 3.960 0.000 0.000 0.208 127 G HA3 -0.106 3.854 3.960 0.000 0.000 0.208 127 G C 1.312 176.208 174.900 -0.006 0.000 1.159 127 G CA -0.094 44.988 45.100 -0.029 0.000 0.784 127 G HN 0.375 nan 8.290 nan 0.000 0.535 128 Q N -0.070 119.731 119.800 0.003 0.000 2.170 128 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 128 Q C 2.812 178.828 176.000 0.027 0.000 0.976 128 Q CA 1.660 57.472 55.803 0.017 0.000 0.858 128 Q CB -0.112 28.636 28.738 0.016 0.000 0.907 128 Q HN 0.585 nan 8.270 nan 0.000 0.433 129 V N -2.735 117.194 119.914 0.025 0.000 2.500 129 V HA -0.081 4.039 4.120 0.000 0.000 0.243 129 V C 1.896 178.017 176.094 0.044 0.000 1.039 129 V CA 0.986 63.309 62.300 0.038 0.000 1.053 129 V CB -0.570 31.279 31.823 0.044 0.000 0.695 129 V HN 0.204 nan 8.190 nan 0.000 0.463 130 L N 1.161 122.406 121.223 0.036 0.000 2.341 130 L HA 0.242 4.583 4.340 0.000 0.000 0.214 130 L C 2.770 179.651 176.870 0.018 0.000 1.115 130 L CA 1.017 55.882 54.840 0.042 0.000 0.820 130 L CB -1.108 40.964 42.059 0.022 0.000 0.944 130 L HN 0.470 nan 8.230 nan 0.000 0.452 131 G N 1.884 110.690 108.800 0.010 0.000 2.545 131 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 131 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 131 G C -0.320 174.575 174.900 -0.007 0.000 1.218 131 G CA 1.050 46.151 45.100 0.002 0.000 0.787 131 G HN 0.299 nan 8.290 nan 0.000 0.571 132 P HA -0.107 nan 4.420 nan 0.000 0.216 132 P C 1.370 178.603 177.300 -0.112 0.000 1.150 132 P CA 1.077 64.154 63.100 -0.038 0.000 0.837 132 P CB -0.119 31.679 31.700 0.163 0.000 0.786 133 R N -0.793 119.693 120.500 -0.022 0.000 2.323 133 R HA 0.162 4.503 4.340 0.000 0.000 0.198 133 R C 1.234 177.523 176.300 -0.019 0.000 0.988 133 R CA 0.603 56.692 56.100 -0.018 0.000 1.041 133 R CB -0.701 29.606 30.300 0.012 0.000 0.926 133 R HN 0.214 nan 8.270 nan 0.000 0.476 134 G N 1.526 110.308 108.800 -0.029 0.000 2.273 134 G HA2 -0.251 3.709 3.960 0.000 0.000 0.280 134 G HA3 -0.251 3.709 3.960 0.000 0.000 0.280 134 G C 0.423 175.326 174.900 0.006 0.000 1.047 134 G CA 0.068 45.155 45.100 -0.021 0.000 0.869 134 G HN 0.340 nan 8.290 nan 0.000 0.502 135 L N -1.000 120.239 121.223 0.027 0.000 2.638 135 L HA 0.395 4.735 4.340 0.000 0.000 0.232 135 L C 1.829 178.707 176.870 0.014 0.000 1.099 135 L CA -0.150 54.730 54.840 0.065 0.000 0.883 135 L CB 0.146 42.303 42.059 0.164 0.000 1.136 135 L HN 0.535 nan 8.230 nan 0.000 0.492 136 M N 2.648 122.238 119.600 -0.016 0.000 2.246 136 M HA 0.236 4.716 4.480 0.000 0.000 0.350 136 M C -2.226 174.042 176.300 -0.052 0.000 1.406 136 M CA -1.363 53.907 55.300 -0.051 0.000 1.089 136 M CB 0.772 33.344 32.600 -0.046 0.000 1.782 136 M HN -0.253 nan 8.290 nan 0.000 0.457 137 P HA 0.149 nan 4.420 nan 0.000 0.268 137 P C -1.375 175.896 177.300 -0.047 0.000 1.204 137 P CA -0.062 63.006 63.100 -0.053 0.000 0.768 137 P CB 0.488 32.152 31.700 -0.061 0.000 0.842 138 N N 3.491 122.167 118.700 -0.041 0.000 2.277 138 N HA 0.265 5.005 4.740 0.000 0.000 0.286 138 N C -2.452 173.038 175.510 -0.035 0.000 1.140 138 N CA -2.232 50.794 53.050 -0.040 0.000 0.799 138 N CB 1.973 40.430 38.487 -0.049 0.000 1.596 138 N HN -0.060 nan 8.380 nan 0.000 0.473 139 P HA -0.180 nan 4.420 nan 0.000 0.213 139 P C 1.052 178.335 177.300 -0.028 0.000 1.170 139 P CA 2.487 65.572 63.100 -0.025 0.000 0.902 139 P CB 0.137 31.824 31.700 -0.022 0.000 0.789 140 K N -0.338 120.042 120.400 -0.034 0.000 2.152 140 K HA -0.095 4.225 4.320 0.000 0.000 0.206 140 K C 1.478 178.052 176.600 -0.044 0.000 1.048 140 K CA 1.679 57.943 56.287 -0.038 0.000 0.933 140 K CB -1.280 31.192 32.500 -0.046 0.000 0.721 140 K HN 0.003 nan 8.250 nan 0.000 0.447 141 V N 1.137 121.021 119.914 -0.049 0.000 3.510 141 V HA 0.044 4.164 4.120 0.000 0.000 0.270 141 V C 1.386 177.461 176.094 -0.033 0.000 1.201 141 V CA 0.896 63.166 62.300 -0.050 0.000 1.166 141 V CB -0.793 30.996 31.823 -0.056 0.000 0.825 141 V HN 0.715 nan 8.190 nan 0.000 0.484 142 G N 0.711 109.495 108.800 -0.027 0.000 2.225 142 G HA2 -0.304 3.656 3.960 0.000 0.000 0.267 142 G HA3 -0.304 3.656 3.960 0.000 0.000 0.267 142 G C 0.625 175.517 174.900 -0.014 0.000 1.024 142 G CA 0.809 45.898 45.100 -0.018 0.000 0.784 142 G HN 0.468 nan 8.290 nan 0.000 0.507 143 T N -1.247 113.297 114.554 -0.017 0.000 3.037 143 T HA 0.328 4.678 4.350 0.000 0.000 0.252 143 T C 0.908 175.602 174.700 -0.010 0.000 1.073 143 T CA 0.919 63.012 62.100 -0.012 0.000 1.091 143 T CB 0.792 69.649 68.868 -0.018 0.000 0.935 143 T HN 0.348 nan 8.240 nan 0.000 0.488 144 V N 1.698 121.604 119.914 -0.014 0.000 2.448 144 V HA 0.743 4.863 4.120 0.000 0.000 0.295 144 V C -0.218 175.871 176.094 -0.008 0.000 1.025 144 V CA -0.480 61.814 62.300 -0.011 0.000 0.859 144 V CB 1.458 33.270 31.823 -0.018 0.000 0.988 144 V HN 0.261 nan 8.190 nan 0.000 0.431 145 T N 5.022 119.574 114.554 -0.003 0.000 3.033 145 T HA 0.320 4.670 4.350 0.000 0.000 0.362 145 T C -2.508 172.192 174.700 -0.000 0.000 1.723 145 T CA -0.435 61.663 62.100 -0.003 0.000 1.110 145 T CB 2.072 70.937 68.868 -0.004 0.000 1.515 145 T HN 0.342 nan 8.240 nan 0.000 0.484 146 P HA -0.071 nan 4.420 nan 0.000 0.216 146 P C 0.556 177.856 177.300 0.000 0.000 1.153 146 P CA 0.960 64.060 63.100 0.000 0.000 0.858 146 P CB -0.044 31.655 31.700 -0.001 0.000 0.789 147 N N 0.292 118.992 118.700 -0.001 0.000 3.193 147 N HA -0.033 4.707 4.740 0.000 0.000 0.312 147 N C 1.052 176.562 175.510 -0.000 0.000 1.261 147 N CA -0.020 53.030 53.050 -0.001 0.000 1.208 147 N CB -0.001 38.485 38.487 -0.002 0.000 1.471 147 N HN -0.033 nan 8.380 nan 0.000 0.548 148 V N 1.625 121.539 119.914 0.001 0.000 2.392 148 V HA -0.278 3.842 4.120 0.000 0.000 0.249 148 V C 2.343 178.437 176.094 0.000 0.000 1.059 148 V CA 2.215 64.517 62.300 0.003 0.000 1.051 148 V CB -0.651 31.175 31.823 0.005 0.000 0.658 148 V HN 0.586 nan 8.190 nan 0.000 0.455 149 A N -0.374 122.445 122.820 -0.002 0.000 1.908 149 A HA -0.279 4.041 4.320 0.000 0.000 0.218 149 A C 2.048 179.631 177.584 -0.002 0.000 1.181 149 A CA 2.165 54.200 52.037 -0.003 0.000 0.627 149 A CB -0.589 18.409 19.000 -0.004 0.000 0.818 149 A HN 0.731 nan 8.150 nan 0.000 0.445 150 E N -0.403 119.796 120.200 -0.001 0.000 2.152 150 E HA 0.022 4.372 4.350 0.000 0.000 0.192 150 E C 2.289 178.889 176.600 0.000 0.000 0.983 150 E CA 0.623 57.023 56.400 -0.001 0.000 0.818 150 E CB -0.249 29.450 29.700 -0.001 0.000 0.758 150 E HN 0.632 nan 8.360 nan 0.000 0.467 151 A N 1.255 124.076 122.820 0.001 0.000 1.845 151 A HA -0.157 4.163 4.320 0.000 0.000 0.215 151 A C 2.453 180.039 177.584 0.004 0.000 1.195 151 A CA 1.407 53.445 52.037 0.002 0.000 0.616 151 A CB -1.003 17.999 19.000 0.003 0.000 0.832 151 A HN 0.212 nan 8.150 nan 0.000 0.443 152 V N 0.259 120.176 119.914 0.005 0.000 2.392 152 V HA -0.286 3.834 4.120 0.000 0.000 0.249 152 V C 2.313 178.411 176.094 0.006 0.000 1.059 152 V CA 2.790 65.094 62.300 0.006 0.000 1.051 152 V CB -0.620 31.205 31.823 0.003 0.000 0.658 152 V HN 0.636 nan 8.190 nan 0.000 0.455 153 K N -0.056 120.346 120.400 0.003 0.000 2.025 153 K HA -0.152 4.168 4.320 0.000 0.000 0.207 153 K C 1.933 178.535 176.600 0.004 0.000 1.049 153 K CA 1.858 58.147 56.287 0.003 0.000 0.933 153 K CB -0.364 32.137 32.500 0.002 0.000 0.714 153 K HN 0.457 nan 8.250 nan 0.000 0.438 154 N N 0.876 119.578 118.700 0.003 0.000 2.223 154 N HA -0.081 4.659 4.740 0.000 0.000 0.185 154 N C 0.411 175.924 175.510 0.005 0.000 1.016 154 N CA 0.789 53.841 53.050 0.003 0.000 0.863 154 N CB -0.233 38.255 38.487 0.001 0.000 0.983 154 N HN 0.208 nan 8.380 nan 0.000 0.429 155 A N 0.738 123.562 122.820 0.007 0.000 2.504 155 A HA 0.120 4.440 4.320 0.000 0.000 0.242 155 A C 0.611 178.202 177.584 0.012 0.000 1.100 155 A CA 0.280 52.323 52.037 0.011 0.000 0.786 155 A CB 0.172 19.181 19.000 0.015 0.000 1.050 155 A HN 0.355 nan 8.150 nan 0.000 0.512 156 K N -2.339 118.069 120.400 0.014 0.000 3.379 156 K HA -0.181 4.139 4.320 0.000 0.000 0.300 156 K C 0.502 177.109 176.600 0.012 0.000 1.302 156 K CA 1.271 57.567 56.287 0.015 0.000 0.877 156 K CB -2.447 30.062 32.500 0.015 0.000 1.343 156 K HN 1.438 nan 8.250 nan 0.000 0.488 157 A N 0.277 123.102 122.820 0.008 0.000 2.390 157 A HA 0.549 4.869 4.320 0.000 0.000 0.232 157 A C 0.873 178.459 177.584 0.003 0.000 1.233 157 A CA 1.054 53.094 52.037 0.005 0.000 0.907 157 A CB 0.570 19.572 19.000 0.003 0.000 0.967 157 A HN 1.216 nan 8.150 nan 0.000 0.512 158 G N -0.623 108.179 108.800 0.004 0.000 3.055 158 G HA2 0.255 4.215 3.960 0.000 0.000 0.686 158 G HA3 0.255 4.215 3.960 0.000 0.000 0.686 158 G C -0.953 173.945 174.900 -0.003 0.000 1.087 158 G CA -0.317 44.783 45.100 -0.001 0.000 0.779 158 G HN 0.823 nan 8.290 nan 0.000 0.599 159 Q N -0.819 118.981 119.800 -0.000 0.000 2.978 159 Q HA 0.254 4.594 4.340 0.000 0.000 0.207 159 Q C -0.892 175.111 176.000 0.005 0.000 1.007 159 Q CA -0.699 55.103 55.803 -0.001 0.000 1.100 159 Q CB 1.649 30.379 28.738 -0.014 0.000 1.971 159 Q HN 1.570 nan 8.270 nan 0.000 0.536 160 V N 3.440 123.367 119.914 0.022 0.000 2.221 160 V HA 0.330 4.451 4.120 0.000 0.000 0.258 160 V C -0.462 175.658 176.094 0.042 0.000 1.179 160 V CA -0.153 62.168 62.300 0.035 0.000 1.022 160 V CB -0.217 31.637 31.823 0.052 0.000 1.228 160 V HN 0.545 nan 8.190 nan 0.000 0.487 161 R N 4.885 125.374 120.500 -0.020 0.000 2.697 161 R HA 0.222 4.562 4.340 0.000 0.000 0.265 161 R C -0.545 175.736 176.300 -0.032 0.000 1.009 161 R CA 0.579 56.618 56.100 -0.103 0.000 1.099 161 R CB -0.069 30.168 30.300 -0.106 0.000 0.965 161 R HN 0.813 nan 8.270 nan 0.000 0.428 162 Y N -1.704 118.579 120.300 -0.029 0.000 2.492 162 Y HA 0.756 5.306 4.550 0.000 0.000 0.346 162 Y C -0.620 175.262 175.900 -0.030 0.000 0.997 162 Y CA -1.403 56.670 58.100 -0.045 0.000 1.025 162 Y CB 1.745 40.188 38.460 -0.028 0.000 1.263 162 Y HN 0.467 nan 8.280 nan 0.000 0.454 163 R N 1.853 122.451 120.500 0.163 0.000 2.707 163 R HA 0.385 4.725 4.340 0.000 0.000 0.272 163 R C -1.448 174.917 176.300 0.108 0.000 1.011 163 R CA -1.097 55.072 56.100 0.114 0.000 0.893 163 R CB 2.037 32.351 30.300 0.024 0.000 1.233 163 R HN 0.891 nan 8.270 nan 0.000 0.464 164 N N 1.242 120.006 118.700 0.106 0.000 2.422 164 N HA 0.077 4.817 4.740 0.000 0.000 0.266 164 N C -0.905 174.646 175.510 0.067 0.000 1.007 164 N CA -0.504 52.598 53.050 0.087 0.000 0.941 164 N CB 1.176 39.711 38.487 0.079 0.000 1.115 164 N HN 0.542 nan 8.380 nan 0.000 0.492 165 D N 1.155 121.600 120.400 0.075 0.000 2.346 165 D HA -0.016 4.625 4.640 0.000 0.000 0.249 165 D C 1.105 177.430 176.300 0.042 0.000 1.308 165 D CA -0.372 53.664 54.000 0.061 0.000 0.987 165 D CB 1.080 41.928 40.800 0.080 0.000 1.114 165 D HN 0.519 nan 8.370 nan 0.000 0.529 166 K N -0.722 119.698 120.400 0.033 0.000 2.147 166 K HA -0.165 4.155 4.320 0.000 0.000 0.205 166 K C 1.276 177.887 176.600 0.019 0.000 1.049 166 K CA 0.985 57.285 56.287 0.023 0.000 0.936 166 K CB -0.149 32.362 32.500 0.018 0.000 0.722 166 K HN 0.315 nan 8.250 nan 0.000 0.446 167 N N -0.003 118.708 118.700 0.018 0.000 2.443 167 N HA -0.093 4.647 4.740 0.000 0.000 0.184 167 N C 1.117 176.631 175.510 0.006 0.000 1.037 167 N CA 1.413 54.468 53.050 0.009 0.000 0.896 167 N CB 0.219 38.708 38.487 0.004 0.000 0.959 167 N HN 0.519 nan 8.380 nan 0.000 0.442 168 G N 0.965 109.774 108.800 0.014 0.000 2.157 168 G HA2 -0.252 3.708 3.960 0.000 0.000 0.239 168 G HA3 -0.252 3.708 3.960 0.000 0.000 0.239 168 G C 0.018 174.916 174.900 -0.003 0.000 0.982 168 G CA 0.064 45.168 45.100 0.006 0.000 0.650 168 G HN 0.407 nan 8.290 nan 0.000 0.527 169 I N 0.814 121.392 120.570 0.014 0.000 2.525 169 I HA 0.780 4.950 4.170 0.000 0.000 0.301 169 I C -0.463 175.706 176.117 0.087 0.000 0.992 169 I CA -1.392 59.919 61.300 0.018 0.000 1.162 169 I CB 1.292 39.292 38.000 0.001 0.000 1.332 169 I HN 0.053 nan 8.210 nan 0.000 0.458 170 I N 7.265 127.890 120.570 0.092 0.000 2.582 170 I HA 0.517 4.687 4.170 0.000 0.000 0.292 170 I C -1.439 174.792 176.117 0.189 0.000 1.066 170 I CA -0.202 61.183 61.300 0.142 0.000 1.053 170 I CB 1.743 39.777 38.000 0.057 0.000 1.241 170 I HN 0.752 nan 8.210 nan 0.000 0.421 171 H N 3.568 122.642 119.070 0.007 0.000 2.977 171 H HA 0.755 5.311 4.556 0.000 0.000 0.350 171 H C -1.500 173.844 175.328 0.027 0.000 1.238 171 H CA -0.889 55.160 56.048 0.000 0.000 1.124 171 H CB 2.294 32.055 29.762 -0.001 0.000 1.866 171 H HN 0.522 nan 8.280 nan 0.000 0.550 172 T N -0.049 114.523 114.554 0.030 0.000 3.168 172 T HA 0.154 4.504 4.350 0.000 0.000 0.373 172 T C -1.069 173.654 174.700 0.037 0.000 1.681 172 T CA -0.271 61.823 62.100 -0.009 0.000 1.135 172 T CB 1.210 70.087 68.868 0.015 0.000 1.477 172 T HN 0.947 nan 8.240 nan 0.000 0.480 173 T N 4.478 119.052 114.554 0.033 0.000 2.793 173 T HA 0.197 4.547 4.350 0.000 0.000 0.289 173 T C 1.532 176.261 174.700 0.048 0.000 0.956 173 T CA 0.083 62.207 62.100 0.039 0.000 1.177 173 T CB -0.377 68.505 68.868 0.023 0.000 0.897 173 T HN 0.579 nan 8.240 nan 0.000 0.533 174 I N 3.943 124.547 120.570 0.056 0.000 2.546 174 I HA 0.247 4.417 4.170 0.000 0.000 0.255 174 I C 1.177 177.363 176.117 0.114 0.000 1.163 174 I CA 1.187 62.527 61.300 0.067 0.000 1.457 174 I CB -0.254 37.780 38.000 0.056 0.000 1.092 174 I HN 0.894 nan 8.210 nan 0.000 0.434 175 G N -0.227 108.643 108.800 0.117 0.000 2.564 175 G HA2 0.096 4.056 3.960 0.000 0.000 0.139 175 G HA3 0.096 4.056 3.960 0.000 0.000 0.139 175 G C -1.124 173.819 174.900 0.071 0.000 1.147 175 G CA -0.569 44.624 45.100 0.155 0.000 1.031 175 G HN -0.032 nan 8.290 nan 0.000 0.482 176 K N -0.840 119.587 120.400 0.044 0.000 2.651 176 K HA 0.760 5.080 4.320 0.000 0.000 0.283 176 K C 1.462 178.077 176.600 0.024 0.000 1.018 176 K CA 0.077 56.348 56.287 -0.026 0.000 1.127 176 K CB 0.428 32.854 32.500 -0.123 0.000 1.501 176 K HN 0.417 nan 8.250 nan 0.000 0.608 177 V N 1.195 121.108 119.914 -0.002 0.000 2.231 177 V HA -0.188 3.932 4.120 0.000 0.000 0.240 177 V C 0.820 176.949 176.094 0.059 0.000 1.039 177 V CA 2.011 64.326 62.300 0.025 0.000 0.998 177 V CB -0.232 31.601 31.823 0.017 0.000 0.639 177 V HN 0.640 nan 8.190 nan 0.000 0.451 178 D N -1.103 119.333 120.400 0.060 0.000 2.089 178 D HA 0.015 4.655 4.640 0.000 0.000 0.246 178 D C 0.701 177.126 176.300 0.208 0.000 1.015 178 D CA 0.685 54.741 54.000 0.093 0.000 0.917 178 D CB -0.420 40.418 40.800 0.064 0.000 1.015 178 D HN 0.379 nan 8.370 nan 0.000 0.425 179 F N 1.353 121.305 119.950 0.002 0.000 2.115 179 F HA -0.215 4.312 4.527 0.000 0.000 0.485 179 F C -0.412 175.391 175.800 0.005 0.000 1.249 179 F CA -0.735 57.268 58.000 0.005 0.000 1.558 179 F CB 0.071 39.075 39.000 0.007 0.000 2.494 179 F HN 0.058 nan 8.300 nan 0.000 0.725 180 D N 5.888 126.483 120.400 0.324 0.000 2.658 180 D HA 0.080 4.720 4.640 0.000 0.000 0.230 180 D C 1.085 177.366 176.300 -0.032 0.000 1.118 180 D CA 0.929 54.981 54.000 0.088 0.000 0.848 180 D CB 0.997 41.833 40.800 0.060 0.000 1.160 180 D HN 0.678 nan 8.370 nan 0.000 0.497 181 A N 4.703 127.518 122.820 -0.008 0.000 1.969 181 A HA -0.307 4.013 4.320 0.000 0.000 0.223 181 A C 1.716 179.254 177.584 -0.076 0.000 1.218 181 A CA 1.954 53.973 52.037 -0.030 0.000 0.667 181 A CB -0.182 18.811 19.000 -0.012 0.000 0.826 181 A HN 0.626 nan 8.150 nan 0.000 0.472 182 D N -0.434 119.915 120.400 -0.086 0.000 2.097 182 D HA -0.136 4.504 4.640 0.000 0.000 0.195 182 D C 1.873 178.060 176.300 -0.189 0.000 0.989 182 D CA 1.393 55.330 54.000 -0.105 0.000 0.827 182 D CB -0.284 40.469 40.800 -0.078 0.000 0.966 182 D HN 0.326 nan 8.370 nan 0.000 0.456 183 K N 0.980 121.183 120.400 -0.328 0.000 2.009 183 K HA -0.093 4.227 4.320 0.000 0.000 0.210 183 K C 2.496 178.768 176.600 -0.547 0.000 1.049 183 K CA 0.464 56.387 56.287 -0.607 0.000 0.929 183 K CB -0.905 30.771 32.500 -1.373 0.000 0.714 183 K HN 0.252 nan 8.250 nan 0.000 0.440 184 L N 1.311 122.265 121.223 -0.448 0.000 1.976 184 L HA -0.228 4.113 4.340 0.000 0.000 0.209 184 L C 2.661 179.463 176.870 -0.113 0.000 1.071 184 L CA 1.877 56.599 54.840 -0.196 0.000 0.746 184 L CB -0.677 41.349 42.059 -0.055 0.000 0.890 184 L HN 0.299 nan 8.230 nan 0.000 0.432 185 K N 0.134 120.478 120.400 -0.093 0.000 2.160 185 K HA -0.274 4.046 4.320 0.000 0.000 0.206 185 K C 1.813 178.376 176.600 -0.062 0.000 1.047 185 K CA 1.970 58.223 56.287 -0.058 0.000 0.930 185 K CB -0.261 32.211 32.500 -0.045 0.000 0.720 185 K HN 0.120 nan 8.250 nan 0.000 0.450 186 E N 1.143 121.286 120.200 -0.095 0.000 2.110 186 E HA -0.131 4.219 4.350 0.000 0.000 0.193 186 E C 1.379 177.942 176.600 -0.062 0.000 0.988 186 E CA 1.518 57.868 56.400 -0.082 0.000 0.804 186 E CB 0.040 29.671 29.700 -0.115 0.000 0.745 186 E HN 0.492 nan 8.360 nan 0.000 0.458 187 N N -0.194 118.465 118.700 -0.068 0.000 2.368 187 N HA -0.085 4.656 4.740 0.000 0.000 0.176 187 N C 1.736 177.237 175.510 -0.016 0.000 1.021 187 N CA 0.455 53.487 53.050 -0.030 0.000 0.888 187 N CB -0.267 38.216 38.487 -0.008 0.000 0.995 187 N HN 0.166 nan 8.380 nan 0.000 0.437 188 L N 2.155 123.366 121.223 -0.020 0.000 2.017 188 L HA -0.116 4.224 4.340 0.000 0.000 0.208 188 L C 2.299 179.160 176.870 -0.014 0.000 1.073 188 L CA 1.839 56.672 54.840 -0.012 0.000 0.745 188 L CB -0.731 41.322 42.059 -0.011 0.000 0.894 188 L HN -0.017 nan 8.230 nan 0.000 0.432 189 E N -0.158 120.032 120.200 -0.017 0.000 2.077 189 E HA -0.179 4.171 4.350 0.000 0.000 0.193 189 E C 2.095 178.688 176.600 -0.012 0.000 0.989 189 E CA 1.544 57.936 56.400 -0.013 0.000 0.800 189 E CB -0.390 29.302 29.700 -0.015 0.000 0.746 189 E HN 0.555 nan 8.360 nan 0.000 0.452 190 A N 1.120 123.932 122.820 -0.013 0.000 1.877 190 A HA -0.145 4.175 4.320 0.000 0.000 0.216 190 A C 2.222 179.802 177.584 -0.008 0.000 1.186 190 A CA 1.481 53.514 52.037 -0.007 0.000 0.620 190 A CB -0.807 18.190 19.000 -0.005 0.000 0.822 190 A HN 0.421 nan 8.150 nan 0.000 0.443 191 L N -0.384 120.830 121.223 -0.016 0.000 2.046 191 L HA -0.103 4.237 4.340 0.000 0.000 0.208 191 L C 2.308 179.138 176.870 -0.066 0.000 1.077 191 L CA 1.815 56.631 54.840 -0.040 0.000 0.747 191 L CB -0.788 41.249 42.059 -0.038 0.000 0.896 191 L HN 0.417 nan 8.230 nan 0.000 0.432 192 L N -0.241 120.958 121.223 -0.039 0.000 2.046 192 L HA -0.168 4.172 4.340 0.000 0.000 0.208 192 L C 2.599 179.461 176.870 -0.013 0.000 1.077 192 L CA 1.635 56.459 54.840 -0.027 0.000 0.747 192 L CB -0.851 41.203 42.059 -0.009 0.000 0.896 192 L HN 0.124 nan 8.230 nan 0.000 0.432 193 V N 0.593 120.501 119.914 -0.010 0.000 2.407 193 V HA -0.226 3.894 4.120 0.000 0.000 0.248 193 V C 2.901 178.995 176.094 -0.001 0.000 1.055 193 V CA 1.468 63.767 62.300 -0.002 0.000 1.049 193 V CB -1.089 30.733 31.823 -0.001 0.000 0.662 193 V HN 0.577 nan 8.190 nan 0.000 0.455 194 A N -0.671 122.145 122.820 -0.007 0.000 2.067 194 A HA -0.049 4.271 4.320 0.000 0.000 0.217 194 A C 2.062 179.635 177.584 -0.019 0.000 1.156 194 A CA 1.364 53.412 52.037 0.018 0.000 0.683 194 A CB -0.295 18.738 19.000 0.054 0.000 0.808 194 A HN 0.446 nan 8.150 nan 0.000 0.455 195 L N 0.632 121.801 121.223 -0.089 0.000 2.068 195 L HA -0.048 4.292 4.340 0.000 0.000 0.204 195 L C 2.424 179.341 176.870 0.077 0.000 1.076 195 L CA 2.457 57.250 54.840 -0.077 0.000 0.753 195 L CB -0.533 41.476 42.059 -0.083 0.000 0.910 195 L HN 0.516 nan 8.230 nan 0.000 0.439 196 K N -0.663 119.770 120.400 0.055 0.000 2.097 196 K HA -0.247 4.073 4.320 0.000 0.000 0.206 196 K C 2.044 178.564 176.600 -0.132 0.000 1.049 196 K CA 1.700 57.970 56.287 -0.028 0.000 0.933 196 K CB -0.428 32.077 32.500 0.007 0.000 0.717 196 K HN 0.062 nan 8.250 nan 0.000 0.442 197 K N 1.162 121.530 120.400 -0.055 0.000 2.365 197 K HA 0.073 4.393 4.320 0.000 0.000 0.199 197 K C 1.574 178.150 176.600 -0.041 0.000 1.045 197 K CA 0.971 57.231 56.287 -0.045 0.000 0.962 197 K CB -0.077 32.422 32.500 -0.002 0.000 0.759 197 K HN 0.323 nan 8.250 nan 0.000 0.469 198 A N 0.270 123.077 122.820 -0.021 0.000 2.275 198 A HA 0.078 4.398 4.320 0.000 0.000 0.212 198 A C 0.456 177.994 177.584 -0.075 0.000 1.201 198 A CA -0.211 51.851 52.037 0.042 0.000 0.843 198 A CB -0.365 18.777 19.000 0.236 0.000 0.873 198 A HN 0.229 nan 8.150 nan 0.000 0.492 199 K N 2.448 122.632 120.400 -0.359 0.000 2.453 199 K HA 0.106 4.426 4.320 0.000 0.000 0.280 199 K C -2.253 174.197 176.600 -0.252 0.000 1.045 199 K CA -1.232 54.663 56.287 -0.654 0.000 1.059 199 K CB 0.428 32.279 32.500 -1.082 0.000 0.901 199 K HN 0.167 nan 8.250 nan 0.000 0.475 200 P HA -0.006 nan 4.420 nan 0.000 0.271 200 P C 0.129 177.402 177.300 -0.046 0.000 1.218 200 P CA -0.205 62.874 63.100 -0.036 0.000 0.780 200 P CB 1.062 32.776 31.700 0.024 0.000 0.901 201 T N 2.040 116.576 114.554 -0.032 0.000 2.684 201 T HA -0.190 4.160 4.350 0.000 0.000 0.267 201 T C 1.725 176.418 174.700 -0.012 0.000 1.036 201 T CA 1.806 63.890 62.100 -0.027 0.000 1.148 201 T CB -0.382 68.475 68.868 -0.018 0.000 0.863 201 T HN 0.480 nan 8.240 nan 0.000 0.436 202 Q N 1.301 121.101 119.800 0.000 0.000 2.170 202 Q HA 0.222 4.562 4.340 0.000 0.000 0.203 202 Q C 1.257 177.268 176.000 0.019 0.000 0.976 202 Q CA 0.719 56.528 55.803 0.010 0.000 0.858 202 Q CB -0.578 28.168 28.738 0.014 0.000 0.907 202 Q HN 0.567 nan 8.270 nan 0.000 0.433 203 A N 1.559 124.395 122.820 0.028 0.000 2.561 203 A HA 0.062 4.382 4.320 0.000 0.000 0.251 203 A C 0.113 177.724 177.584 0.046 0.000 1.062 203 A CA 0.310 52.380 52.037 0.055 0.000 0.761 203 A CB -0.204 18.854 19.000 0.096 0.000 0.986 203 A HN 0.147 nan 8.150 nan 0.000 0.510 204 K N 2.489 122.918 120.400 0.048 0.000 2.221 204 K HA 0.617 4.937 4.320 0.000 0.000 0.243 204 K C 0.481 177.110 176.600 0.049 0.000 0.968 204 K CA 0.306 56.617 56.287 0.039 0.000 0.846 204 K CB 1.311 33.827 32.500 0.026 0.000 1.141 204 K HN 1.864 nan 8.250 nan 0.000 0.434 205 G N 0.352 109.177 108.800 0.043 0.000 2.698 205 G HA2 -0.222 3.738 3.960 0.000 0.000 0.225 205 G HA3 -0.222 3.738 3.960 0.000 0.000 0.225 205 G C -0.988 173.950 174.900 0.064 0.000 1.345 205 G CA -0.491 44.636 45.100 0.043 0.000 0.871 205 G HN 0.511 nan 8.290 nan 0.000 0.540 206 V N 1.533 121.480 119.914 0.055 0.000 2.450 206 V HA 0.180 4.300 4.120 0.000 0.000 0.281 206 V C 1.484 177.640 176.094 0.103 0.000 1.019 206 V CA 1.040 63.382 62.300 0.069 0.000 1.062 206 V CB 0.547 32.391 31.823 0.035 0.000 0.979 206 V HN 0.779 nan 8.190 nan 0.000 0.477 207 Y N 7.294 127.593 120.300 -0.001 0.000 2.109 207 Y HA -0.024 4.526 4.550 0.000 0.000 0.285 207 Y C 1.332 177.230 175.900 -0.003 0.000 1.131 207 Y CA 1.273 59.373 58.100 -0.001 0.000 1.121 207 Y CB 0.345 38.803 38.460 -0.003 0.000 0.987 207 Y HN 0.535 nan 8.280 nan 0.000 0.495 208 I N 0.395 120.926 120.570 -0.064 0.000 2.313 208 I HA 0.269 4.439 4.170 0.000 0.000 0.286 208 I C 0.547 176.622 176.117 -0.070 0.000 1.091 208 I CA -0.359 60.848 61.300 -0.154 0.000 1.216 208 I CB 0.871 38.829 38.000 -0.069 0.000 1.434 208 I HN 0.200 nan 8.210 nan 0.000 0.487 209 K N 3.963 124.314 120.400 -0.083 0.000 2.147 209 K HA -0.027 4.293 4.320 0.000 0.000 0.205 209 K C 0.562 177.141 176.600 -0.035 0.000 1.049 209 K CA 1.217 57.477 56.287 -0.044 0.000 0.936 209 K CB 0.206 32.679 32.500 -0.044 0.000 0.722 209 K HN 0.583 nan 8.250 nan 0.000 0.446 210 K N 0.558 120.930 120.400 -0.047 0.000 2.582 210 K HA 0.169 4.489 4.320 0.000 0.000 0.259 210 K C -1.660 174.918 176.600 -0.036 0.000 0.973 210 K CA -0.325 55.944 56.287 -0.030 0.000 0.880 210 K CB 1.722 34.209 32.500 -0.022 0.000 1.310 210 K HN -0.220 nan 8.250 nan 0.000 0.443 211 V N 2.268 122.169 119.914 -0.023 0.000 2.834 211 V HA 0.650 4.770 4.120 0.000 0.000 0.313 211 V C 0.040 176.130 176.094 -0.007 0.000 1.060 211 V CA -0.252 62.035 62.300 -0.021 0.000 0.989 211 V CB 1.759 33.573 31.823 -0.015 0.000 1.041 211 V HN 0.979 nan 8.190 nan 0.000 0.459 212 S N 1.236 116.931 115.700 -0.008 0.000 3.813 212 S HA 0.709 5.179 4.470 0.000 0.000 0.309 212 S C -1.559 173.040 174.600 -0.003 0.000 1.136 212 S CA -0.331 57.868 58.200 -0.002 0.000 1.190 212 S CB 1.255 64.451 63.200 -0.007 0.000 1.582 212 S HN 0.490 nan 8.310 nan 0.000 0.647 213 I N 0.825 121.391 120.570 -0.006 0.000 2.743 213 I HA 0.702 4.872 4.170 0.000 0.000 0.292 213 I C -1.171 174.942 176.117 -0.006 0.000 1.343 213 I CA 0.485 61.784 61.300 -0.002 0.000 1.038 213 I CB 1.994 39.990 38.000 -0.007 0.000 1.311 213 I HN 0.573 nan 8.210 nan 0.000 0.426 214 S N 3.181 118.884 115.700 0.005 0.000 2.611 214 S HA 0.853 5.324 4.470 0.000 0.000 0.268 214 S C -0.287 174.322 174.600 0.014 0.000 1.156 214 S CA 0.450 58.646 58.200 -0.007 0.000 0.817 214 S CB 1.391 64.565 63.200 -0.043 0.000 1.122 214 S HN 1.035 nan 8.310 nan 0.000 0.466 215 T N -0.681 113.874 114.554 0.002 0.000 3.539 215 T HA 0.254 4.604 4.350 0.000 0.000 0.148 215 T C 0.951 175.653 174.700 0.003 0.000 0.728 215 T CA 0.932 63.042 62.100 0.015 0.000 0.843 215 T CB -0.408 68.464 68.868 0.006 0.000 0.950 215 T HN 0.562 nan 8.240 nan 0.000 0.266 216 T N 0.739 115.292 114.554 -0.001 0.000 3.397 216 T HA 0.584 4.934 4.350 0.000 0.000 0.233 216 T C -0.046 174.655 174.700 0.001 0.000 0.969 216 T CA 0.126 62.228 62.100 0.004 0.000 1.316 216 T CB 0.358 69.236 68.868 0.016 0.000 1.175 216 T HN 0.549 nan 8.240 nan 0.000 0.381 217 M N 0.839 120.443 119.600 0.008 0.000 2.238 217 M HA 0.574 5.054 4.480 0.000 0.000 0.278 217 M C -1.774 174.528 176.300 0.004 0.000 1.040 217 M CA -0.223 55.080 55.300 0.004 0.000 0.969 217 M CB 1.806 34.412 32.600 0.011 0.000 1.694 217 M HN 0.567 nan 8.290 nan 0.000 0.472 218 G N 2.036 110.834 108.800 -0.004 0.000 2.451 218 G HA2 0.663 4.623 3.960 0.000 0.000 0.292 218 G HA3 0.663 4.623 3.960 0.000 0.000 0.292 218 G C -1.284 173.608 174.900 -0.012 0.000 1.427 218 G CA -0.243 44.853 45.100 -0.006 0.000 0.792 218 G HN 1.004 nan 8.290 nan 0.000 0.498 219 A N -0.983 121.827 122.820 -0.015 0.000 2.250 219 A HA 0.717 5.037 4.320 0.000 0.000 0.284 219 A C 1.038 178.608 177.584 -0.023 0.000 1.269 219 A CA 0.820 52.846 52.037 -0.018 0.000 0.834 219 A CB -0.301 18.685 19.000 -0.022 0.000 1.146 219 A HN 2.114 nan 8.150 nan 0.000 0.509 220 G N -2.808 105.978 108.800 -0.023 0.000 2.482 220 G HA2 0.566 4.526 3.960 0.000 0.000 0.317 220 G HA3 0.566 4.526 3.960 0.000 0.000 0.317 220 G C -1.473 173.407 174.900 -0.034 0.000 1.241 220 G CA -0.322 44.765 45.100 -0.021 0.000 0.967 220 G HN 1.087 nan 8.290 nan 0.000 0.482 221 V N 0.985 120.878 119.914 -0.034 0.000 2.559 221 V HA 0.597 4.717 4.120 0.000 0.000 0.289 221 V C 0.283 176.386 176.094 0.016 0.000 1.036 221 V CA -0.929 61.339 62.300 -0.053 0.000 0.887 221 V CB 1.003 32.739 31.823 -0.145 0.000 1.022 221 V HN 1.188 nan 8.190 nan 0.000 0.442 222 A N 4.534 127.412 122.820 0.096 0.000 2.327 222 A HA 0.911 5.232 4.320 0.000 0.000 0.283 222 A C -0.077 177.589 177.584 0.137 0.000 1.127 222 A CA -0.250 51.844 52.037 0.095 0.000 0.810 222 A CB 1.259 20.311 19.000 0.087 0.000 1.066 222 A HN 1.673 nan 8.150 nan 0.000 0.492 223 V N -0.303 119.659 119.914 0.080 0.000 3.102 223 V HA 0.717 4.837 4.120 0.000 0.000 0.312 223 V C -0.891 175.230 176.094 0.046 0.000 1.135 223 V CA -0.944 61.404 62.300 0.081 0.000 1.022 223 V CB 1.957 33.814 31.823 0.058 0.000 1.056 223 V HN 0.805 nan 8.190 nan 0.000 0.436 224 D N 2.146 122.570 120.400 0.041 0.000 2.317 224 D HA 0.302 4.942 4.640 0.000 0.000 0.234 224 D C 1.298 177.609 176.300 0.018 0.000 1.112 224 D CA -0.284 53.730 54.000 0.023 0.000 0.840 224 D CB 1.792 42.602 40.800 0.016 0.000 1.078 224 D HN 0.703 nan 8.370 nan 0.000 0.486 225 Q N 3.156 122.964 119.800 0.014 0.000 2.197 225 Q HA -0.139 4.201 4.340 0.000 0.000 0.207 225 Q C 0.466 176.473 176.000 0.012 0.000 0.984 225 Q CA 0.874 56.684 55.803 0.012 0.000 0.869 225 Q CB -0.794 27.953 28.738 0.015 0.000 0.906 225 Q HN 0.394 nan 8.270 nan 0.000 0.426 226 A N 0.000 122.827 122.820 0.012 0.000 2.254 226 A HA 0.000 4.320 4.320 0.000 0.000 0.244 226 A CA 0.000 52.043 52.037 0.010 0.000 0.836 226 A CB 0.000 19.005 19.000 0.008 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486