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 2rjb_1_D DATA FIRST_RESID 5 DATA SEQUENCE ITADEIREQF SQAXSAXYQQ EVPQYGTLLE LVADVNLAVL ENNPQXXXXX DATA SEQUENCE VNADELARLN VERHGAIRVG TAQELATLRR XFAIXGXYPV SYYDLSQAGV DATA SEQUENCE PVHSTAFRPI DDASXXXXPF RVFTSLLRLE XXXXXXLRQK AAEILRQRDI DATA SEQUENCE FTPRCRQLLE EYEQQGGFNE TQAQEFVQEA LETFRWHQLA TVDEETYRAL DATA SEQUENCE HNEHRLIADV VCFPGCHINH LTPRTLDIDR VQSXXPECGI EPKILIEGPP DATA SEQUENCE RREVPILLRQ TSFKALEETV LFAGQXXXTH TARFGEIEQR GVALTPKGRQ DATA SEQUENCE LYDDLLRNAG TGQDNLTHQX HLQETFRTFP DSEFLXRQQG LAWFRYRLTP DATA SEQUENCE SGEXXXXXXX XXXXXXXXXX XXXXXXXPIT YEDFLPVSXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXS REAFEQALGC PVLDEFQLYQ EAEE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.161 176.117 0.073 0.000 1.063 5 I CA 0.000 61.344 61.300 0.073 0.000 1.566 5 I CB 0.000 38.042 38.000 0.070 0.000 1.214 6 T N 0.348 114.940 114.554 0.064 0.000 2.870 6 T HA 0.606 4.956 4.350 -0.000 0.000 0.300 6 T C 1.130 175.865 174.700 0.057 0.000 0.989 6 T CA 0.196 62.331 62.100 0.058 0.000 1.139 6 T CB 1.050 69.950 68.868 0.053 0.000 0.920 6 T HN 1.222 nan 8.240 nan 0.000 0.537 7 A N 2.692 125.538 122.820 0.045 0.000 2.125 7 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 7 A C 1.851 179.457 177.584 0.037 0.000 1.156 7 A CA 1.223 53.273 52.037 0.022 0.000 0.671 7 A CB -0.601 18.393 19.000 -0.009 0.000 0.794 7 A HN 0.879 nan 8.150 nan 0.000 0.459 8 D N -0.344 120.087 120.400 0.052 0.000 2.234 8 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 8 D C 1.858 178.201 176.300 0.072 0.000 0.962 8 D CA 1.058 55.096 54.000 0.064 0.000 0.855 8 D CB -0.171 40.665 40.800 0.061 0.000 0.951 8 D HN 0.645 nan 8.370 nan 0.000 0.500 9 E N 0.236 120.477 120.200 0.069 0.000 2.033 9 E HA 0.004 4.354 4.350 -0.000 0.000 0.189 9 E C 2.186 178.842 176.600 0.093 0.000 0.979 9 E CA 0.273 56.719 56.400 0.076 0.000 0.802 9 E CB 0.050 29.793 29.700 0.072 0.000 0.763 9 E HN 0.229 nan 8.360 nan 0.000 0.449 10 I N 1.124 121.750 120.570 0.093 0.000 2.657 10 I HA -0.257 3.913 4.170 -0.000 0.000 0.261 10 I C 2.605 178.804 176.117 0.137 0.000 1.212 10 I CA 0.884 62.251 61.300 0.113 0.000 1.453 10 I CB -0.261 37.781 38.000 0.070 0.000 1.092 10 I HN 0.067 nan 8.210 nan 0.000 0.452 11 R N 1.741 122.314 120.500 0.123 0.000 2.123 11 R HA -0.083 4.257 4.340 -0.000 0.000 0.209 11 R C 2.054 178.450 176.300 0.160 0.000 1.078 11 R CA 1.051 57.254 56.100 0.173 0.000 1.028 11 R CB 0.021 30.415 30.300 0.158 0.000 0.939 11 R HN 0.510 nan 8.270 nan 0.000 0.463 12 E N 0.190 120.455 120.200 0.108 0.000 2.338 12 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 12 E C 1.233 177.861 176.600 0.046 0.000 1.007 12 E CA 0.982 57.419 56.400 0.062 0.000 0.849 12 E CB -0.016 29.721 29.700 0.061 0.000 0.774 12 E HN 0.446 nan 8.360 nan 0.000 0.506 13 Q N -0.822 119.033 119.800 0.092 0.000 2.356 13 Q HA 0.078 4.418 4.340 -0.000 0.000 0.205 13 Q C 1.078 177.145 176.000 0.112 0.000 0.901 13 Q CA 0.177 56.033 55.803 0.088 0.000 0.938 13 Q CB 0.141 28.947 28.738 0.113 0.000 1.081 13 Q HN 0.301 nan 8.270 nan 0.000 0.517 14 F N 0.230 120.159 119.950 -0.034 0.000 2.274 14 F HA 0.038 4.565 4.527 -0.000 0.000 0.288 14 F C 2.337 177.997 175.800 -0.233 0.000 1.069 14 F CA 1.019 58.988 58.000 -0.052 0.000 1.343 14 F CB -0.206 38.812 39.000 0.031 0.000 1.089 14 F HN -0.121 nan 8.300 nan 0.000 0.517 15 S N -0.332 115.147 115.700 -0.368 0.000 2.440 15 S HA -0.235 4.235 4.470 -0.000 0.000 0.238 15 S C 1.923 176.263 174.600 -0.433 0.000 1.010 15 S CA 1.680 59.378 58.200 -0.836 0.000 0.972 15 S CB -0.364 62.323 63.200 -0.855 0.000 0.774 15 S HN 0.580 nan 8.310 nan 0.000 0.501 16 Q N 1.096 120.756 119.800 -0.234 0.000 2.107 16 Q HA 0.439 4.779 4.340 -0.000 0.000 0.195 16 Q C 0.992 176.921 176.000 -0.117 0.000 0.964 16 Q CA 0.989 56.720 55.803 -0.121 0.000 0.833 16 Q CB -0.649 28.060 28.738 -0.049 0.000 0.910 16 Q HN 0.530 nan 8.270 nan 0.000 0.465 23 Q N 0.829 120.634 119.800 0.008 0.000 2.119 23 Q HA -0.263 4.077 4.340 -0.000 0.000 0.201 23 Q C 1.602 177.573 176.000 -0.049 0.000 0.972 23 Q CA 1.996 57.836 55.803 0.061 0.000 0.847 23 Q CB 0.062 28.923 28.738 0.205 0.000 0.903 23 Q HN 0.502 nan 8.270 nan 0.000 0.433 24 Q N 0.093 119.874 119.800 -0.032 0.000 2.500 24 Q HA -0.139 4.201 4.340 -0.000 0.000 0.213 24 Q C 0.598 176.548 176.000 -0.084 0.000 0.974 24 Q CA 1.201 56.980 55.803 -0.040 0.000 0.918 24 Q CB 0.322 29.054 28.738 -0.011 0.000 0.980 24 Q HN 0.440 nan 8.270 nan 0.000 0.505 25 E N -2.090 118.018 120.200 -0.154 0.000 2.367 25 E HA 0.152 4.502 4.350 -0.000 0.000 0.204 25 E C -0.697 175.720 176.600 -0.305 0.000 0.840 25 E CA 0.208 56.481 56.400 -0.211 0.000 1.051 25 E CB 1.337 30.920 29.700 -0.196 0.000 1.051 25 E HN -0.051 nan 8.360 nan 0.000 0.509 26 V N 3.151 122.831 119.914 -0.389 0.000 2.325 26 V HA 0.155 4.275 4.120 -0.000 0.000 0.280 26 V C -2.128 173.846 176.094 -0.201 0.000 1.016 26 V CA -1.281 60.799 62.300 -0.367 0.000 0.818 26 V CB 1.419 32.893 31.823 -0.581 0.000 1.019 26 V HN -0.018 nan 8.190 nan 0.000 0.434 27 P HA -0.147 nan 4.420 nan 0.000 0.215 27 P C 1.623 178.912 177.300 -0.018 0.000 1.153 27 P CA 1.227 64.292 63.100 -0.058 0.000 0.853 27 P CB 0.306 31.968 31.700 -0.062 0.000 0.788 28 Q N -2.063 117.736 119.800 -0.001 0.000 2.234 28 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 28 Q C 2.020 178.075 176.000 0.091 0.000 0.980 28 Q CA 1.148 56.975 55.803 0.041 0.000 0.869 28 Q CB -0.637 28.159 28.738 0.097 0.000 0.912 28 Q HN 0.332 nan 8.270 nan 0.000 0.436 29 Y N 0.462 120.759 120.300 -0.005 0.000 2.224 29 Y HA -0.157 4.393 4.550 0.000 0.000 0.289 29 Y C 2.123 178.043 175.900 0.033 0.000 1.146 29 Y CA 1.734 59.866 58.100 0.054 0.000 1.182 29 Y CB -0.585 37.853 38.460 -0.036 0.000 0.983 29 Y HN 0.037 nan 8.280 nan 0.000 0.524 30 G N -1.318 107.445 108.800 -0.061 0.000 2.422 30 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 30 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 30 G C 1.589 176.403 174.900 -0.144 0.000 1.140 30 G CA 1.312 46.330 45.100 -0.137 0.000 0.775 30 G HN 0.443 nan 8.290 nan 0.000 0.545 31 T N 1.212 115.706 114.554 -0.100 0.000 2.737 31 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 31 T C 2.215 176.839 174.700 -0.126 0.000 1.038 31 T CA 1.066 63.108 62.100 -0.096 0.000 1.144 31 T CB -0.254 68.568 68.868 -0.077 0.000 0.866 31 T HN 0.115 nan 8.240 nan 0.000 0.434 32 L N 1.108 122.246 121.223 -0.143 0.000 2.083 32 L HA 0.077 4.417 4.340 -0.000 0.000 0.209 32 L C 2.144 178.911 176.870 -0.172 0.000 1.083 32 L CA 1.418 56.166 54.840 -0.153 0.000 0.752 32 L CB -0.820 41.176 42.059 -0.105 0.000 0.899 32 L HN 0.256 nan 8.230 nan 0.000 0.433 33 L N -0.856 120.205 121.223 -0.270 0.000 2.083 33 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 33 L C 2.513 179.296 176.870 -0.145 0.000 1.083 33 L CA 1.665 56.355 54.840 -0.251 0.000 0.752 33 L CB -0.576 41.270 42.059 -0.355 0.000 0.899 33 L HN 0.427 nan 8.230 nan 0.000 0.433 34 E N 0.323 120.444 120.200 -0.132 0.000 2.072 34 E HA -0.257 4.093 4.350 -0.000 0.000 0.191 34 E C 2.150 178.704 176.600 -0.078 0.000 0.985 34 E CA 1.009 57.355 56.400 -0.090 0.000 0.801 34 E CB 0.048 29.698 29.700 -0.083 0.000 0.750 34 E HN 0.256 nan 8.360 nan 0.000 0.452 35 L N 0.251 121.421 121.223 -0.089 0.000 2.109 35 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 35 L C 1.558 178.387 176.870 -0.068 0.000 1.086 35 L CA 1.184 55.976 54.840 -0.079 0.000 0.760 35 L CB 0.027 42.028 42.059 -0.097 0.000 0.910 35 L HN -0.037 nan 8.230 nan 0.000 0.437 36 V N 0.606 120.477 119.914 -0.072 0.000 3.478 36 V HA 0.183 4.303 4.120 -0.000 0.000 0.323 36 V C 1.515 177.585 176.094 -0.041 0.000 1.241 36 V CA 0.761 63.030 62.300 -0.051 0.000 1.274 36 V CB -1.320 30.477 31.823 -0.044 0.000 1.115 36 V HN 0.561 nan 8.190 nan 0.000 0.424 37 A N -1.362 121.432 122.820 -0.043 0.000 2.141 37 A HA 0.144 4.464 4.320 -0.000 0.000 0.196 37 A C 1.719 179.286 177.584 -0.029 0.000 1.502 37 A CA 0.203 52.220 52.037 -0.033 0.000 1.075 37 A CB 0.223 19.199 19.000 -0.039 0.000 1.217 37 A HN 0.402 nan 8.150 nan 0.000 0.477 38 D N 0.351 120.730 120.400 -0.035 0.000 2.110 38 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 38 D C 2.074 178.358 176.300 -0.027 0.000 0.975 38 D CA 1.643 55.625 54.000 -0.030 0.000 0.839 38 D CB -0.019 40.760 40.800 -0.036 0.000 0.996 38 D HN 0.150 nan 8.370 nan 0.000 0.464 39 V N 2.060 121.955 119.914 -0.030 0.000 2.287 39 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 39 V C 2.048 178.130 176.094 -0.020 0.000 1.053 39 V CA 1.641 63.925 62.300 -0.027 0.000 1.027 39 V CB -0.735 31.069 31.823 -0.031 0.000 0.646 39 V HN 0.077 nan 8.190 nan 0.000 0.447 40 N N 0.275 118.964 118.700 -0.018 0.000 2.021 40 N HA -0.222 4.517 4.740 -0.000 0.000 0.198 40 N C 1.594 177.098 175.510 -0.010 0.000 1.041 40 N CA 1.906 54.949 53.050 -0.012 0.000 0.862 40 N CB -0.720 37.761 38.487 -0.009 0.000 1.048 40 N HN 0.434 nan 8.380 nan 0.000 0.427 41 L N 0.680 121.897 121.223 -0.011 0.000 2.012 41 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 41 L C 1.960 178.825 176.870 -0.009 0.000 1.073 41 L CA 1.984 56.819 54.840 -0.008 0.000 0.748 41 L CB -1.147 40.906 42.059 -0.010 0.000 0.891 41 L HN 0.199 nan 8.230 nan 0.000 0.431 42 A N -1.247 121.566 122.820 -0.012 0.000 2.032 42 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 42 A C 2.217 179.795 177.584 -0.010 0.000 1.165 42 A CA 2.191 54.221 52.037 -0.012 0.000 0.645 42 A CB -1.005 17.986 19.000 -0.016 0.000 0.807 42 A HN 0.391 nan 8.150 nan 0.000 0.453 43 V N -0.632 119.276 119.914 -0.009 0.000 2.825 43 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 43 V C 2.400 178.492 176.094 -0.003 0.000 1.068 43 V CA 1.038 63.334 62.300 -0.007 0.000 1.088 43 V CB -0.424 31.394 31.823 -0.008 0.000 0.733 43 V HN 0.538 nan 8.190 nan 0.000 0.468 44 L N -0.071 121.151 121.223 -0.003 0.000 1.961 44 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 44 L C 2.546 179.417 176.870 0.001 0.000 1.072 44 L CA 1.950 56.790 54.840 0.000 0.000 0.749 44 L CB -0.745 41.315 42.059 0.001 0.000 0.889 44 L HN 0.324 nan 8.230 nan 0.000 0.432 45 E N 0.022 120.221 120.200 -0.001 0.000 2.273 45 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 45 E C 0.814 177.413 176.600 -0.000 0.000 1.002 45 E CA 0.978 57.377 56.400 -0.000 0.000 0.828 45 E CB -0.273 29.425 29.700 -0.002 0.000 0.747 45 E HN 0.528 nan 8.360 nan 0.000 0.491 46 N N 0.533 119.232 118.700 -0.001 0.000 2.451 46 N HA 0.085 4.825 4.740 -0.000 0.000 0.264 46 N C -0.703 174.808 175.510 0.001 0.000 1.167 46 N CA -0.079 52.970 53.050 -0.001 0.000 0.898 46 N CB 0.229 38.714 38.487 -0.003 0.000 1.176 46 N HN 0.051 nan 8.380 nan 0.000 0.507 47 N N -0.045 118.657 118.700 0.003 0.000 3.771 47 N HA 0.038 4.778 4.740 -0.000 0.000 0.143 47 N C -2.609 172.905 175.510 0.007 0.000 1.391 47 N CA -0.733 52.320 53.050 0.005 0.000 1.233 47 N CB 0.568 39.058 38.487 0.005 0.000 1.721 47 N HN -0.128 nan 8.380 nan 0.000 0.698 48 P HA -0.162 nan 4.420 nan 0.000 0.219 48 P C 0.073 177.380 177.300 0.012 0.000 1.144 48 P CA 1.346 64.452 63.100 0.009 0.000 0.806 48 P CB 0.227 31.932 31.700 0.009 0.000 0.771 56 N N 2.074 120.792 118.700 0.029 0.000 2.039 56 N HA -0.095 4.645 4.740 -0.000 0.000 0.193 56 N C 1.819 177.350 175.510 0.035 0.000 1.044 56 N CA 1.991 55.061 53.050 0.033 0.000 0.847 56 N CB -0.308 38.201 38.487 0.037 0.000 1.030 56 N HN 0.569 nan 8.380 nan 0.000 0.422 57 A N 0.919 123.760 122.820 0.035 0.000 2.234 57 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 57 A C 0.538 178.142 177.584 0.033 0.000 1.167 57 A CA 0.711 52.770 52.037 0.036 0.000 0.698 57 A CB -0.572 18.448 19.000 0.033 0.000 0.779 57 A HN 0.399 nan 8.150 nan 0.000 0.475 58 D N -0.070 120.348 120.400 0.030 0.000 2.704 58 D HA -0.178 4.462 4.640 -0.000 0.000 0.232 58 D C 0.521 176.839 176.300 0.029 0.000 1.183 58 D CA 1.276 55.293 54.000 0.029 0.000 0.647 58 D CB -0.968 39.849 40.800 0.029 0.000 1.013 58 D HN 0.895 nan 8.370 nan 0.000 0.415 59 E N -0.814 119.403 120.200 0.028 0.000 2.603 59 E HA 0.160 4.510 4.350 -0.000 0.000 0.211 59 E C 1.985 178.601 176.600 0.026 0.000 0.995 59 E CA -0.546 55.871 56.400 0.028 0.000 0.990 59 E CB 0.086 29.802 29.700 0.027 0.000 1.036 59 E HN 0.380 nan 8.360 nan 0.000 0.475 60 L N 0.738 121.975 121.223 0.024 0.000 2.131 60 L HA 0.008 4.348 4.340 -0.000 0.000 0.206 60 L C 2.432 179.317 176.870 0.024 0.000 1.087 60 L CA 1.216 56.069 54.840 0.021 0.000 0.767 60 L CB -0.178 41.892 42.059 0.019 0.000 0.917 60 L HN 0.319 nan 8.230 nan 0.000 0.441 61 A N 1.632 124.467 122.820 0.026 0.000 1.870 61 A HA -0.353 3.967 4.320 -0.000 0.000 0.219 61 A C 2.146 179.749 177.584 0.033 0.000 1.224 61 A CA 2.712 54.766 52.037 0.028 0.000 0.650 61 A CB -0.900 18.119 19.000 0.030 0.000 0.836 61 A HN 0.671 nan 8.150 nan 0.000 0.454 62 R N -0.492 120.031 120.500 0.038 0.000 2.174 62 R HA -0.167 4.173 4.340 -0.000 0.000 0.253 62 R C 1.756 178.084 176.300 0.046 0.000 1.165 62 R CA 1.890 58.018 56.100 0.046 0.000 0.984 62 R CB -1.036 29.292 30.300 0.047 0.000 0.873 62 R HN 0.431 nan 8.270 nan 0.000 0.456 63 L N 1.614 122.859 121.223 0.036 0.000 2.012 63 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 63 L C 1.066 177.956 176.870 0.033 0.000 1.073 63 L CA 1.967 56.826 54.840 0.032 0.000 0.748 63 L CB -0.729 41.343 42.059 0.022 0.000 0.891 63 L HN 0.362 nan 8.230 nan 0.000 0.431 64 N N -1.205 117.511 118.700 0.028 0.000 2.626 64 N HA -0.067 4.673 4.740 -0.000 0.000 0.193 64 N C 0.669 176.197 175.510 0.030 0.000 1.213 64 N CA 0.793 53.857 53.050 0.023 0.000 0.914 64 N CB 0.193 38.691 38.487 0.017 0.000 0.994 64 N HN 0.499 nan 8.380 nan 0.000 0.447 65 V N -3.242 116.698 119.914 0.045 0.000 3.537 65 V HA 0.192 4.312 4.120 -0.000 0.000 0.315 65 V C -0.135 176.010 176.094 0.087 0.000 1.541 65 V CA -0.571 61.761 62.300 0.054 0.000 1.160 65 V CB -0.143 31.708 31.823 0.047 0.000 0.998 65 V HN 0.001 nan 8.190 nan 0.000 0.473 66 E N 2.145 122.402 120.200 0.095 0.000 2.257 66 E HA 0.583 4.933 4.350 -0.000 0.000 0.278 66 E C -0.118 176.588 176.600 0.176 0.000 1.049 66 E CA -0.161 56.319 56.400 0.134 0.000 0.876 66 E CB 0.635 30.393 29.700 0.098 0.000 1.035 66 E HN 0.598 nan 8.360 nan 0.000 0.419 67 R N 2.445 123.111 120.500 0.278 0.000 2.781 67 R HA 0.419 4.759 4.340 -0.000 0.000 0.269 67 R C -1.189 175.417 176.300 0.511 0.000 1.025 67 R CA -0.930 55.369 56.100 0.331 0.000 0.914 67 R CB 1.815 32.286 30.300 0.284 0.000 1.236 67 R HN 0.721 nan 8.270 nan 0.000 0.465 68 H N -0.993 118.267 119.070 0.316 0.000 3.094 68 H HA 0.498 5.054 4.556 -0.000 0.000 0.346 68 H C -1.680 173.746 175.328 0.163 0.000 1.238 68 H CA -0.740 55.393 56.048 0.142 0.000 1.209 68 H CB 2.031 31.857 29.762 0.107 0.000 1.911 68 H HN 0.756 nan 8.280 nan 0.000 0.540 69 G N 0.500 109.330 108.800 0.049 0.000 2.630 69 G HA2 0.700 4.660 3.960 -0.000 0.000 0.296 69 G HA3 0.700 4.660 3.960 -0.000 0.000 0.296 69 G C -1.442 173.493 174.900 0.058 0.000 1.285 69 G CA -0.418 44.661 45.100 -0.034 0.000 0.958 69 G HN 0.798 nan 8.290 nan 0.000 0.479 70 A N -0.065 122.695 122.820 -0.101 0.000 2.365 70 A HA 0.862 5.182 4.320 -0.000 0.000 0.318 70 A C -0.457 177.107 177.584 -0.033 0.000 1.091 70 A CA -0.722 51.278 52.037 -0.061 0.000 0.763 70 A CB 1.002 19.825 19.000 -0.296 0.000 1.248 70 A HN 1.418 nan 8.150 nan 0.000 0.442 71 I N -1.372 119.248 120.570 0.084 0.000 2.802 71 I HA 0.755 4.925 4.170 -0.000 0.000 0.298 71 I C -0.682 175.519 176.117 0.141 0.000 1.176 71 I CA -1.024 60.362 61.300 0.143 0.000 1.025 71 I CB 2.242 40.396 38.000 0.257 0.000 1.243 71 I HN 0.623 nan 8.210 nan 0.000 0.424 72 R N 2.869 123.443 120.500 0.123 0.000 2.732 72 R HA 0.897 5.237 4.340 -0.000 0.000 0.278 72 R C -0.678 175.673 176.300 0.084 0.000 0.976 72 R CA -0.781 55.377 56.100 0.098 0.000 0.963 72 R CB 2.500 32.844 30.300 0.074 0.000 1.150 72 R HN 0.684 nan 8.270 nan 0.000 0.478 73 V N -2.265 117.698 119.914 0.081 0.000 3.181 73 V HA 0.864 4.984 4.120 -0.000 0.000 0.307 73 V C -0.277 175.848 176.094 0.050 0.000 1.310 73 V CA -0.206 62.131 62.300 0.062 0.000 1.067 73 V CB 1.561 33.431 31.823 0.079 0.000 1.081 73 V HN 0.808 nan 8.190 nan 0.000 0.453 74 G N 0.059 108.881 108.800 0.036 0.000 2.465 74 G HA2 0.355 4.315 3.960 -0.000 0.000 0.178 74 G HA3 0.355 4.315 3.960 -0.000 0.000 0.178 74 G C 0.683 175.598 174.900 0.026 0.000 1.591 74 G CA 0.635 45.753 45.100 0.030 0.000 0.689 74 G HN 1.512 nan 8.290 nan 0.000 0.708 75 T N 0.110 114.672 114.554 0.014 0.000 2.939 75 T HA 0.384 4.734 4.350 -0.000 0.000 0.319 75 T C 1.618 176.313 174.700 -0.008 0.000 1.082 75 T CA 0.854 62.955 62.100 0.002 0.000 1.133 75 T CB 1.447 70.313 68.868 -0.004 0.000 1.019 75 T HN 0.799 nan 8.240 nan 0.000 0.548 76 A N 2.395 125.201 122.820 -0.022 0.000 1.968 76 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 76 A C 2.367 179.909 177.584 -0.070 0.000 1.169 76 A CA 1.325 53.333 52.037 -0.048 0.000 0.638 76 A CB -0.759 18.208 19.000 -0.055 0.000 0.812 76 A HN 0.920 nan 8.150 nan 0.000 0.446 77 Q N 0.541 120.298 119.800 -0.072 0.000 2.135 77 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 77 Q C 1.641 177.574 176.000 -0.111 0.000 0.981 77 Q CA 1.813 57.554 55.803 -0.103 0.000 0.856 77 Q CB -0.475 28.188 28.738 -0.125 0.000 0.902 77 Q HN 0.775 nan 8.270 nan 0.000 0.425 78 E N 0.200 120.351 120.200 -0.082 0.000 2.130 78 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 78 E C 1.725 178.295 176.600 -0.050 0.000 0.998 78 E CA 0.996 57.356 56.400 -0.065 0.000 0.806 78 E CB -0.193 29.495 29.700 -0.020 0.000 0.738 78 E HN 0.214 nan 8.360 nan 0.000 0.459 79 L N 0.968 122.169 121.223 -0.036 0.000 1.961 79 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 79 L C 2.284 179.150 176.870 -0.006 0.000 1.072 79 L CA 2.270 57.109 54.840 -0.001 0.000 0.749 79 L CB -0.944 41.065 42.059 -0.083 0.000 0.889 79 L HN 0.048 nan 8.230 nan 0.000 0.432 80 A N -1.792 120.999 122.820 -0.048 0.000 1.978 80 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 80 A C 2.215 179.744 177.584 -0.092 0.000 1.170 80 A CA 2.323 54.332 52.037 -0.045 0.000 0.636 80 A CB -1.280 17.679 19.000 -0.069 0.000 0.810 80 A HN 0.578 nan 8.150 nan 0.000 0.448 81 T N 0.151 114.626 114.554 -0.130 0.000 2.849 81 T HA -0.069 4.281 4.350 -0.000 0.000 0.270 81 T C 1.627 176.200 174.700 -0.211 0.000 1.066 81 T CA 1.449 63.440 62.100 -0.181 0.000 1.130 81 T CB -0.270 68.472 68.868 -0.210 0.000 0.864 81 T HN 0.417 nan 8.240 nan 0.000 0.481 82 L N -0.078 121.016 121.223 -0.214 0.000 2.307 82 L HA 0.182 4.522 4.340 -0.000 0.000 0.211 82 L C 2.728 179.307 176.870 -0.485 0.000 1.099 82 L CA 0.462 55.060 54.840 -0.404 0.000 0.816 82 L CB -0.340 41.586 42.059 -0.223 0.000 0.952 82 L HN 0.113 nan 8.230 nan 0.000 0.455 83 R N 0.859 121.211 120.500 -0.245 0.000 2.070 83 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 83 R C 1.192 177.423 176.300 -0.115 0.000 1.138 83 R CA 0.834 56.892 56.100 -0.071 0.000 0.936 83 R CB 0.011 30.430 30.300 0.198 0.000 0.839 83 R HN 0.170 nan 8.270 nan 0.000 0.429 87 A N 1.194 123.914 122.820 -0.166 0.000 2.032 87 A HA -0.028 4.292 4.320 -0.000 0.000 0.221 87 A C 1.287 178.685 177.584 -0.310 0.000 1.165 87 A CA 1.048 52.935 52.037 -0.250 0.000 0.645 87 A CB -0.958 17.958 19.000 -0.140 0.000 0.807 87 A HN 0.320 nan 8.150 nan 0.000 0.453 93 P HA 0.162 nan 4.420 nan 0.000 0.270 93 P C -0.750 176.381 177.300 -0.282 0.000 1.242 93 P CA 0.210 62.905 63.100 -0.676 0.000 0.768 93 P CB 0.998 32.330 31.700 -0.613 0.000 0.820 94 V N 3.471 123.235 119.914 -0.251 0.000 2.384 94 V HA 0.420 4.540 4.120 -0.000 0.000 0.287 94 V C 0.677 176.699 176.094 -0.120 0.000 1.020 94 V CA -0.057 62.150 62.300 -0.155 0.000 0.850 94 V CB 0.636 32.377 31.823 -0.137 0.000 0.987 94 V HN 0.960 nan 8.190 nan 0.000 0.436 95 S N 3.872 119.492 115.700 -0.133 0.000 3.914 95 S HA -0.209 4.261 4.470 -0.000 0.000 0.674 95 S C -1.184 173.303 174.600 -0.189 0.000 1.528 95 S CA 0.314 58.404 58.200 -0.183 0.000 1.636 95 S CB -0.389 62.650 63.200 -0.268 0.000 0.356 95 S HN 1.549 nan 8.310 nan 0.000 1.280 96 Y N 2.023 122.020 120.300 -0.505 0.000 2.332 96 Y HA 0.631 5.181 4.550 -0.000 0.000 0.325 96 Y C -1.419 174.167 175.900 -0.524 0.000 1.054 96 Y CA -0.719 57.100 58.100 -0.468 0.000 1.119 96 Y CB 0.852 39.101 38.460 -0.351 0.000 1.168 96 Y HN 0.609 nan 8.280 nan 0.000 0.439 97 Y N 4.315 124.136 120.300 -0.798 0.000 2.334 97 Y HA 0.314 4.864 4.550 -0.000 0.000 0.336 97 Y C -0.102 175.314 175.900 -0.807 0.000 0.960 97 Y CA -1.583 56.166 58.100 -0.584 0.000 1.164 97 Y CB 1.168 39.512 38.460 -0.193 0.000 1.155 97 Y HN 0.554 nan 8.280 nan 0.000 0.478 98 D N 4.222 124.320 120.400 -0.504 0.000 2.639 98 D HA 0.166 4.806 4.640 -0.000 0.000 0.233 98 D C 0.784 177.054 176.300 -0.050 0.000 1.161 98 D CA 0.047 53.889 54.000 -0.263 0.000 1.003 98 D CB 0.101 40.845 40.800 -0.093 0.000 1.034 98 D HN 0.682 nan 8.370 nan 0.000 0.514 99 L N 1.094 122.308 121.223 -0.016 0.000 2.263 99 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 99 L C 2.465 179.345 176.870 0.017 0.000 1.111 99 L CA 1.192 56.051 54.840 0.032 0.000 0.773 99 L CB -0.797 41.294 42.059 0.053 0.000 0.906 99 L HN 0.307 nan 8.230 nan 0.000 0.439 100 S N -0.014 115.684 115.700 -0.003 0.000 2.383 100 S HA -0.284 4.186 4.470 -0.000 0.000 0.229 100 S C 1.861 176.475 174.600 0.023 0.000 1.030 100 S CA 1.332 59.529 58.200 -0.005 0.000 1.002 100 S CB -0.428 62.765 63.200 -0.012 0.000 0.829 100 S HN 0.560 nan 8.310 nan 0.000 0.467 101 Q N 1.364 121.186 119.800 0.036 0.000 2.173 101 Q HA -0.043 4.297 4.340 -0.000 0.000 0.208 101 Q C 1.406 177.432 176.000 0.044 0.000 0.989 101 Q CA 1.445 57.275 55.803 0.045 0.000 0.872 101 Q CB -0.446 28.324 28.738 0.052 0.000 0.909 101 Q HN 0.791 nan 8.270 nan 0.000 0.420 102 A N -0.385 122.462 122.820 0.046 0.000 3.257 102 A HA 0.548 4.868 4.320 -0.000 0.000 0.308 102 A C 0.891 178.510 177.584 0.058 0.000 1.175 102 A CA 0.314 52.380 52.037 0.049 0.000 1.018 102 A CB -0.192 18.838 19.000 0.051 0.000 1.088 102 A HN 0.382 nan 8.150 nan 0.000 0.567 103 G N -0.686 108.151 108.800 0.062 0.000 2.812 103 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.219 103 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.219 103 G C 0.412 175.393 174.900 0.135 0.000 1.275 103 G CA 0.053 45.214 45.100 0.101 0.000 0.769 103 G HN 1.125 nan 8.290 nan 0.000 0.527 104 V N 4.269 124.247 119.914 0.108 0.000 2.521 104 V HA 0.423 4.543 4.120 -0.000 0.000 0.286 104 V C -1.295 174.732 176.094 -0.111 0.000 1.034 104 V CA -0.315 61.967 62.300 -0.030 0.000 1.045 104 V CB 1.307 33.138 31.823 0.014 0.000 0.974 104 V HN 0.431 nan 8.190 nan 0.000 0.480 105 P HA 0.280 nan 4.420 nan 0.000 0.225 105 P C -0.827 176.374 177.300 -0.166 0.000 1.830 105 P CA 0.066 63.069 63.100 -0.161 0.000 1.051 105 P CB 0.310 31.911 31.700 -0.164 0.000 1.929 106 V N 0.006 119.835 119.914 -0.142 0.000 2.950 106 V HA 0.546 4.666 4.120 -0.000 0.000 0.295 106 V C -1.131 174.908 176.094 -0.091 0.000 1.297 106 V CA -1.083 61.129 62.300 -0.146 0.000 0.962 106 V CB 1.562 33.362 31.823 -0.038 0.000 1.081 106 V HN 0.424 nan 8.190 nan 0.000 0.432 107 H N 2.121 121.217 119.070 0.044 0.000 2.595 107 H HA 1.001 5.557 4.556 -0.000 0.000 0.346 107 H C 0.172 175.396 175.328 -0.172 0.000 1.181 107 H CA -0.511 55.475 56.048 -0.104 0.000 1.242 107 H CB 1.626 31.440 29.762 0.088 0.000 1.652 107 H HN 1.207 nan 8.280 nan 0.000 0.548 108 S N -0.669 114.788 115.700 -0.405 0.000 2.714 108 S HA 0.668 5.138 4.470 -0.000 0.000 0.280 108 S C -0.538 173.631 174.600 -0.719 0.000 1.200 108 S CA -0.313 57.590 58.200 -0.495 0.000 0.900 108 S CB 1.840 64.760 63.200 -0.467 0.000 1.235 108 S HN 1.071 nan 8.310 nan 0.000 0.512 109 T N -1.168 113.024 114.554 -0.603 0.000 2.653 109 T HA 0.714 5.064 4.350 -0.000 0.000 0.306 109 T C -2.141 172.184 174.700 -0.625 0.000 1.426 109 T CA -0.031 61.813 62.100 -0.427 0.000 1.008 109 T CB 0.982 69.685 68.868 -0.275 0.000 1.692 109 T HN 1.913 nan 8.240 nan 0.000 0.483 110 A N 1.585 124.160 122.820 -0.408 0.000 2.499 110 A HA 0.692 5.012 4.320 -0.000 0.000 0.280 110 A C -1.213 176.199 177.584 -0.287 0.000 1.135 110 A CA -0.545 51.288 52.037 -0.340 0.000 0.744 110 A CB 0.104 18.988 19.000 -0.193 0.000 1.213 110 A HN 0.581 nan 8.150 nan 0.000 0.434 111 F N 2.834 122.575 119.950 -0.348 0.000 2.533 111 F HA 0.430 4.957 4.527 -0.000 0.000 0.378 111 F C 1.379 176.966 175.800 -0.356 0.000 1.070 111 F CA 1.035 58.803 58.000 -0.387 0.000 1.172 111 F CB 0.584 39.134 39.000 -0.751 0.000 1.085 111 F HN 0.734 nan 8.300 nan 0.000 0.552 112 R N 3.389 123.844 120.500 -0.075 0.000 2.817 112 R HA 0.690 5.030 4.340 -0.000 0.000 0.268 112 R C -3.419 172.880 176.300 -0.001 0.000 1.027 112 R CA -2.370 53.692 56.100 -0.064 0.000 0.928 112 R CB 1.290 31.549 30.300 -0.068 0.000 1.228 112 R HN 0.132 nan 8.270 nan 0.000 0.469 113 P HA 0.202 nan 4.420 nan 0.000 0.280 113 P C 0.099 177.434 177.300 0.059 0.000 1.244 113 P CA -0.501 62.638 63.100 0.065 0.000 0.784 113 P CB 0.628 32.364 31.700 0.059 0.000 0.913 114 I N -1.435 119.208 120.570 0.122 0.000 4.025 114 I HA 0.335 4.505 4.170 -0.000 0.000 0.336 114 I C 0.079 176.188 176.117 -0.014 0.000 1.390 114 I CA 0.032 61.334 61.300 0.002 0.000 1.099 114 I CB 0.254 38.230 38.000 -0.039 0.000 1.049 114 I HN 0.122 nan 8.210 nan 0.000 0.394 115 D N 2.151 122.576 120.400 0.042 0.000 2.225 115 D HA 0.018 4.658 4.640 -0.000 0.000 0.248 115 D C 0.263 176.573 176.300 0.017 0.000 1.096 115 D CA 0.092 54.110 54.000 0.031 0.000 0.863 115 D CB 1.986 42.827 40.800 0.067 0.000 1.156 115 D HN 0.094 nan 8.370 nan 0.000 0.450 116 D N 2.989 123.393 120.400 0.006 0.000 2.088 116 D HA -0.180 4.460 4.640 -0.000 0.000 0.191 116 D C 1.868 178.184 176.300 0.025 0.000 0.992 116 D CA 2.237 56.244 54.000 0.011 0.000 0.831 116 D CB 0.067 40.874 40.800 0.012 0.000 0.973 116 D HN 0.538 nan 8.370 nan 0.000 0.447 117 A N 0.074 122.912 122.820 0.030 0.000 1.865 117 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 117 A C 1.572 179.181 177.584 0.041 0.000 1.191 117 A CA 1.941 53.999 52.037 0.035 0.000 0.623 117 A CB -0.969 18.052 19.000 0.035 0.000 0.826 117 A HN 0.427 nan 8.150 nan 0.000 0.444 124 F N 3.564 123.560 119.950 0.077 0.000 2.450 124 F HA 0.516 5.043 4.527 -0.000 0.000 0.339 124 F C 0.491 176.352 175.800 0.101 0.000 1.146 124 F CA 0.046 58.111 58.000 0.108 0.000 1.267 124 F CB 0.697 39.782 39.000 0.141 0.000 1.178 124 F HN -0.142 nan 8.300 nan 0.000 0.585 125 R N 2.944 123.099 120.500 -0.575 0.000 2.771 125 R HA 0.718 5.058 4.340 -0.000 0.000 0.274 125 R C -1.872 174.045 176.300 -0.639 0.000 0.987 125 R CA -1.191 54.645 56.100 -0.440 0.000 0.908 125 R CB 2.284 32.531 30.300 -0.088 0.000 1.213 125 R HN 0.419 nan 8.270 nan 0.000 0.468 126 V N 2.720 122.387 119.914 -0.411 0.000 2.445 126 V HA 0.231 4.351 4.120 -0.000 0.000 0.283 126 V C -1.003 175.005 176.094 -0.144 0.000 1.014 126 V CA -0.644 61.476 62.300 -0.301 0.000 0.852 126 V CB 1.179 32.706 31.823 -0.494 0.000 1.021 126 V HN 0.626 nan 8.190 nan 0.000 0.435 127 F N 4.124 123.923 119.950 -0.253 0.000 2.487 127 F HA 0.349 4.876 4.527 -0.000 0.000 0.364 127 F C 0.818 176.499 175.800 -0.199 0.000 1.126 127 F CA 0.516 58.246 58.000 -0.449 0.000 1.135 127 F CB 0.497 39.049 39.000 -0.746 0.000 1.127 127 F HN 0.451 nan 8.300 nan 0.000 0.559 128 T N 4.888 119.256 114.554 -0.310 0.000 2.743 128 T HA 0.303 4.653 4.350 -0.000 0.000 0.292 128 T C -0.296 174.338 174.700 -0.111 0.000 0.972 128 T CA -0.647 61.434 62.100 -0.031 0.000 0.967 128 T CB 0.711 69.733 68.868 0.257 0.000 0.926 128 T HN 0.467 nan 8.240 nan 0.000 0.459 129 S N 3.147 118.854 115.700 0.011 0.000 2.508 129 S HA 0.576 5.046 4.470 -0.000 0.000 0.284 129 S C -0.504 174.200 174.600 0.173 0.000 1.192 129 S CA -0.874 57.365 58.200 0.065 0.000 1.070 129 S CB 1.098 64.365 63.200 0.113 0.000 1.004 129 S HN 0.580 nan 8.310 nan 0.000 0.493 130 L N 4.089 125.482 121.223 0.283 0.000 2.298 130 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 130 L C -0.633 176.335 176.870 0.164 0.000 1.013 130 L CA -0.913 54.099 54.840 0.286 0.000 0.824 130 L CB 0.918 43.254 42.059 0.462 0.000 1.221 130 L HN 0.637 nan 8.230 nan 0.000 0.418 131 L N 5.257 126.528 121.223 0.081 0.000 2.593 131 L HA 0.104 4.444 4.340 -0.000 0.000 0.287 131 L C 0.244 177.097 176.870 -0.027 0.000 1.243 131 L CA 0.973 55.817 54.840 0.007 0.000 0.890 131 L CB -0.070 41.996 42.059 0.012 0.000 1.134 131 L HN 0.638 nan 8.230 nan 0.000 0.502 132 R N 5.237 125.672 120.500 -0.109 0.000 2.937 132 R HA 0.097 4.437 4.340 -0.000 0.000 0.264 132 R C 0.898 177.162 176.300 -0.060 0.000 1.334 132 R CA -0.572 55.448 56.100 -0.133 0.000 1.516 132 R CB 0.220 30.372 30.300 -0.247 0.000 1.187 132 R HN 0.694 nan 8.270 nan 0.000 0.609 133 L N 1.392 122.602 121.223 -0.021 0.000 2.197 133 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 133 L C 1.152 178.019 176.870 -0.006 0.000 1.095 133 L CA 1.753 56.588 54.840 -0.009 0.000 0.764 133 L CB -0.444 41.618 42.059 0.005 0.000 0.897 133 L HN 0.395 nan 8.230 nan 0.000 0.436 142 R N 1.224 121.727 120.500 0.006 0.000 2.060 142 R HA -0.106 4.234 4.340 -0.000 0.000 0.225 142 R C 1.964 178.268 176.300 0.005 0.000 1.155 142 R CA 1.948 58.051 56.100 0.006 0.000 0.930 142 R CB -0.243 30.060 30.300 0.006 0.000 0.829 142 R HN 0.263 nan 8.270 nan 0.000 0.433 143 Q N 1.067 120.870 119.800 0.005 0.000 2.152 143 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 143 Q C 1.868 177.871 176.000 0.004 0.000 0.985 143 Q CA 2.096 57.901 55.803 0.004 0.000 0.863 143 Q CB -0.102 28.638 28.738 0.003 0.000 0.904 143 Q HN 0.161 nan 8.270 nan 0.000 0.422 144 K N 0.500 120.902 120.400 0.004 0.000 1.978 144 K HA -0.109 4.211 4.320 -0.000 0.000 0.214 144 K C 1.950 178.553 176.600 0.005 0.000 1.049 144 K CA 2.074 58.363 56.287 0.003 0.000 0.939 144 K CB -0.829 31.673 32.500 0.004 0.000 0.721 144 K HN 0.214 nan 8.250 nan 0.000 0.441 145 A N 0.345 123.169 122.820 0.007 0.000 1.972 145 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 145 A C 2.309 179.897 177.584 0.008 0.000 1.169 145 A CA 1.938 53.980 52.037 0.009 0.000 0.635 145 A CB -0.981 18.024 19.000 0.010 0.000 0.810 145 A HN 0.482 nan 8.150 nan 0.000 0.446 146 A N -0.423 122.401 122.820 0.006 0.000 1.972 146 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 146 A C 1.966 179.553 177.584 0.005 0.000 1.169 146 A CA 2.107 54.148 52.037 0.006 0.000 0.635 146 A CB -0.313 18.690 19.000 0.006 0.000 0.810 146 A HN 0.534 nan 8.150 nan 0.000 0.446 147 E N -0.106 120.096 120.200 0.004 0.000 2.086 147 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 147 E C 1.738 178.339 176.600 0.002 0.000 0.975 147 E CA 0.595 56.997 56.400 0.003 0.000 0.813 147 E CB -0.211 29.490 29.700 0.001 0.000 0.768 147 E HN 0.422 nan 8.360 nan 0.000 0.457 148 I N 1.320 121.891 120.570 0.002 0.000 2.335 148 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 148 I C 2.434 178.551 176.117 0.001 0.000 1.129 148 I CA 1.066 62.366 61.300 0.000 0.000 1.402 148 I CB -1.025 36.977 38.000 0.004 0.000 1.069 148 I HN 0.300 nan 8.210 nan 0.000 0.424 149 L N 0.696 121.922 121.223 0.005 0.000 2.007 149 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 149 L C 2.887 179.763 176.870 0.009 0.000 1.073 149 L CA 1.323 56.167 54.840 0.007 0.000 0.744 149 L CB -0.367 41.698 42.059 0.010 0.000 0.898 149 L HN 0.050 nan 8.230 nan 0.000 0.435 150 R N -0.060 120.445 120.500 0.009 0.000 2.152 150 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 150 R C 1.077 177.386 176.300 0.016 0.000 1.117 150 R CA 0.966 57.073 56.100 0.011 0.000 0.981 150 R CB 0.007 30.311 30.300 0.007 0.000 0.870 150 R HN 0.467 nan 8.270 nan 0.000 0.451 151 Q N 1.011 120.816 119.800 0.009 0.000 2.673 151 Q HA 0.140 4.480 4.340 -0.000 0.000 0.224 151 Q C -1.417 174.582 176.000 -0.002 0.000 1.226 151 Q CA -0.443 55.364 55.803 0.005 0.000 1.019 151 Q CB 0.255 28.992 28.738 -0.002 0.000 1.312 151 Q HN 0.242 nan 8.270 nan 0.000 0.566 152 R N 0.577 121.082 120.500 0.009 0.000 3.513 152 R HA 0.145 4.485 4.340 -0.000 0.000 0.243 152 R C -2.121 174.191 176.300 0.019 0.000 1.033 152 R CA -0.887 55.205 56.100 -0.013 0.000 1.083 152 R CB -0.051 30.234 30.300 -0.024 0.000 1.246 152 R HN 0.253 nan 8.270 nan 0.000 0.526 153 D N 3.963 124.320 120.400 -0.072 0.000 2.479 153 D HA 0.215 4.855 4.640 -0.000 0.000 0.247 153 D C 0.470 176.614 176.300 -0.258 0.000 1.119 153 D CA -0.760 53.136 54.000 -0.173 0.000 0.922 153 D CB 0.698 41.093 40.800 -0.674 0.000 1.014 153 D HN 0.672 nan 8.370 nan 0.000 0.510 154 I N 0.837 121.397 120.570 -0.017 0.000 2.756 154 I HA -0.115 4.055 4.170 -0.000 0.000 0.262 154 I C 0.546 176.602 176.117 -0.100 0.000 1.225 154 I CA 0.394 61.643 61.300 -0.085 0.000 1.472 154 I CB -0.190 37.776 38.000 -0.057 0.000 1.094 154 I HN 0.271 nan 8.210 nan 0.000 0.454 155 F N 0.287 120.143 119.950 -0.156 0.000 2.438 155 F HA 0.381 4.908 4.527 -0.000 0.000 0.356 155 F C 0.413 176.134 175.800 -0.132 0.000 1.099 155 F CA -1.169 56.735 58.000 -0.160 0.000 1.185 155 F CB -0.566 38.359 39.000 -0.125 0.000 1.115 155 F HN -0.323 nan 8.300 nan 0.000 0.526 156 T N 6.348 120.801 114.554 -0.168 0.000 2.901 156 T HA 0.130 4.480 4.350 -0.000 0.000 0.301 156 T C -1.558 173.077 174.700 -0.107 0.000 1.012 156 T CA -0.583 61.402 62.100 -0.192 0.000 1.135 156 T CB 1.218 69.999 68.868 -0.144 0.000 0.936 156 T HN 0.468 nan 8.240 nan 0.000 0.539 157 P HA -0.064 nan 4.420 nan 0.000 0.214 157 P C 1.287 178.607 177.300 0.034 0.000 1.163 157 P CA 0.923 64.004 63.100 -0.032 0.000 0.883 157 P CB 0.175 31.836 31.700 -0.064 0.000 0.788 158 R N -1.681 118.825 120.500 0.010 0.000 2.341 158 R HA -0.068 4.272 4.340 -0.000 0.000 0.213 158 R C 2.275 178.621 176.300 0.076 0.000 1.082 158 R CA 0.787 56.913 56.100 0.044 0.000 1.017 158 R CB -1.523 28.791 30.300 0.023 0.000 0.860 158 R HN 0.333 nan 8.270 nan 0.000 0.473 159 C N 0.211 119.537 119.300 0.042 0.000 2.598 159 C HA 0.115 4.575 4.460 -0.000 0.000 0.291 159 C C 2.449 177.541 174.990 0.170 0.000 1.437 159 C CA 0.133 59.164 59.018 0.022 0.000 1.864 159 C CB -0.369 27.278 27.740 -0.156 0.000 2.068 159 C HN 0.523 nan 8.230 nan 0.000 0.618 160 R N 0.949 121.559 120.500 0.183 0.000 2.139 160 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 160 R C 1.929 178.345 176.300 0.193 0.000 1.145 160 R CA 1.939 58.175 56.100 0.227 0.000 0.976 160 R CB -1.136 29.420 30.300 0.426 0.000 0.866 160 R HN 0.502 nan 8.270 nan 0.000 0.449 161 Q N 0.786 120.697 119.800 0.184 0.000 2.050 161 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 161 Q C 2.240 178.377 176.000 0.228 0.000 0.980 161 Q CA 1.678 57.582 55.803 0.167 0.000 0.840 161 Q CB -0.190 28.627 28.738 0.133 0.000 0.898 161 Q HN 0.481 nan 8.270 nan 0.000 0.424 162 L N 0.383 121.792 121.223 0.310 0.000 2.127 162 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 162 L C 2.433 179.564 176.870 0.436 0.000 1.089 162 L CA 0.684 55.811 54.840 0.477 0.000 0.757 162 L CB -0.482 41.964 42.059 0.645 0.000 0.899 162 L HN 0.214 nan 8.230 nan 0.000 0.434 163 L N -0.317 121.092 121.223 0.311 0.000 1.970 163 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 163 L C 2.581 179.554 176.870 0.172 0.000 1.071 163 L CA 1.734 56.659 54.840 0.142 0.000 0.751 163 L CB -0.634 41.462 42.059 0.062 0.000 0.889 163 L HN 0.320 nan 8.230 nan 0.000 0.432 164 E N 0.203 120.490 120.200 0.145 0.000 2.331 164 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 164 E C 1.874 178.573 176.600 0.165 0.000 1.008 164 E CA 1.067 57.539 56.400 0.119 0.000 0.843 164 E CB 0.152 29.907 29.700 0.090 0.000 0.761 164 E HN 0.329 nan 8.360 nan 0.000 0.507 165 E N -0.858 119.494 120.200 0.254 0.000 2.274 165 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 165 E C 1.054 177.851 176.600 0.329 0.000 0.996 165 E CA 0.948 57.525 56.400 0.295 0.000 0.840 165 E CB -0.067 29.919 29.700 0.478 0.000 0.772 165 E HN 0.421 nan 8.360 nan 0.000 0.491 166 Y N 0.644 121.036 120.300 0.154 0.000 2.243 166 Y HA -0.037 4.513 4.550 -0.000 0.000 0.293 166 Y C 1.971 177.894 175.900 0.037 0.000 1.124 166 Y CA 1.393 59.521 58.100 0.047 0.000 1.159 166 Y CB -0.282 38.022 38.460 -0.259 0.000 1.008 166 Y HN 0.206 nan 8.280 nan 0.000 0.527 167 E N -0.005 120.297 120.200 0.170 0.000 2.463 167 E HA -0.241 4.109 4.350 -0.000 0.000 0.201 167 E C 1.755 178.402 176.600 0.078 0.000 1.045 167 E CA 1.308 57.764 56.400 0.094 0.000 0.872 167 E CB -0.094 29.642 29.700 0.060 0.000 0.797 167 E HN 0.590 nan 8.360 nan 0.000 0.538 168 Q N -0.365 119.489 119.800 0.090 0.000 2.525 168 Q HA -0.044 4.295 4.340 -0.000 0.000 0.203 168 Q C 2.225 178.253 176.000 0.047 0.000 0.947 168 Q CA 0.040 55.877 55.803 0.057 0.000 0.881 168 Q CB 0.230 28.997 28.738 0.048 0.000 1.049 168 Q HN 0.152 nan 8.270 nan 0.000 0.600 169 Q N -0.299 119.532 119.800 0.052 0.000 2.030 169 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 169 Q C 1.345 177.375 176.000 0.050 0.000 0.986 169 Q CA 1.845 57.661 55.803 0.021 0.000 0.843 169 Q CB -0.217 28.515 28.738 -0.012 0.000 0.904 169 Q HN 0.699 nan 8.270 nan 0.000 0.420 170 G N -0.671 108.185 108.800 0.095 0.000 2.213 170 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.236 170 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.236 170 G C 0.389 175.365 174.900 0.126 0.000 0.991 170 G CA 0.259 45.419 45.100 0.099 0.000 0.629 170 G HN 0.796 nan 8.290 nan 0.000 0.517 171 G N -0.615 108.267 108.800 0.136 0.000 1.984 171 G HA2 0.520 4.480 3.960 -0.000 0.000 0.313 171 G HA3 0.520 4.480 3.960 -0.000 0.000 0.313 171 G C -0.406 174.592 174.900 0.162 0.000 1.632 171 G CA -0.533 44.663 45.100 0.160 0.000 0.963 171 G HN 0.493 nan 8.290 nan 0.000 0.595 172 F N 1.279 121.103 119.950 -0.210 0.000 2.485 172 F HA 0.204 4.731 4.527 -0.000 0.000 0.327 172 F C 1.583 177.328 175.800 -0.093 0.000 1.203 172 F CA -0.225 57.619 58.000 -0.260 0.000 1.295 172 F CB 1.029 39.818 39.000 -0.352 0.000 1.191 172 F HN 0.703 nan 8.300 nan 0.000 0.588 173 N N 0.323 119.012 118.700 -0.019 0.000 2.431 173 N HA 0.041 4.781 4.740 -0.000 0.000 0.289 173 N C 0.251 175.797 175.510 0.061 0.000 1.277 173 N CA -0.455 52.586 53.050 -0.014 0.000 0.972 173 N CB 0.091 38.520 38.487 -0.097 0.000 1.143 173 N HN 0.547 nan 8.380 nan 0.000 0.578 174 E N -1.666 118.560 120.200 0.043 0.000 2.489 174 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 174 E C 0.505 177.149 176.600 0.073 0.000 1.057 174 E CA 0.727 57.168 56.400 0.069 0.000 0.866 174 E CB -0.518 29.213 29.700 0.052 0.000 0.916 174 E HN 0.810 nan 8.360 nan 0.000 0.500 175 T N -2.453 112.132 114.554 0.051 0.000 3.182 175 T HA 0.040 4.390 4.350 -0.000 0.000 0.244 175 T C 1.817 176.566 174.700 0.082 0.000 0.981 175 T CA -0.118 62.013 62.100 0.052 0.000 1.182 175 T CB -0.065 68.811 68.868 0.012 0.000 1.043 175 T HN -0.131 nan 8.240 nan 0.000 0.424 176 Q N 1.296 121.105 119.800 0.015 0.000 2.135 176 Q HA 0.048 4.388 4.340 -0.000 0.000 0.204 176 Q C 2.562 178.803 176.000 0.401 0.000 0.981 176 Q CA 1.948 57.768 55.803 0.029 0.000 0.856 176 Q CB -0.638 27.823 28.738 -0.462 0.000 0.902 176 Q HN 0.733 nan 8.270 nan 0.000 0.425 177 A N 0.570 123.679 122.820 0.481 0.000 1.840 177 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 177 A C 1.996 179.809 177.584 0.382 0.000 1.198 177 A CA 1.176 53.553 52.037 0.566 0.000 0.608 177 A CB -0.597 18.660 19.000 0.428 0.000 0.839 177 A HN 0.241 nan 8.150 nan 0.000 0.443 178 Q N -0.381 119.575 119.800 0.260 0.000 2.449 178 Q HA -0.192 4.148 4.340 -0.000 0.000 0.214 178 Q C 1.641 177.768 176.000 0.212 0.000 0.986 178 Q CA 1.354 57.281 55.803 0.207 0.000 0.893 178 Q CB -0.157 28.666 28.738 0.142 0.000 0.940 178 Q HN 0.681 nan 8.270 nan 0.000 0.477 179 E N -0.726 119.621 120.200 0.245 0.000 2.122 179 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 179 E C 1.644 178.396 176.600 0.253 0.000 0.977 179 E CA 0.212 56.739 56.400 0.212 0.000 0.820 179 E CB -0.296 29.521 29.700 0.196 0.000 0.770 179 E HN 0.346 nan 8.360 nan 0.000 0.462 180 F N 1.759 121.824 119.950 0.192 0.000 2.095 180 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 180 F C 2.261 178.147 175.800 0.144 0.000 1.104 180 F CA 1.990 60.085 58.000 0.159 0.000 1.232 180 F CB -0.405 38.687 39.000 0.153 0.000 0.987 180 F HN -0.053 nan 8.300 nan 0.000 0.475 181 V N -0.903 119.241 119.914 0.384 0.000 2.794 181 V HA -0.261 3.859 4.120 -0.000 0.000 0.260 181 V C 1.856 178.079 176.094 0.215 0.000 1.103 181 V CA 2.009 64.528 62.300 0.364 0.000 1.125 181 V CB -1.137 30.914 31.823 0.380 0.000 0.702 181 V HN 0.558 nan 8.190 nan 0.000 0.494 182 Q N 0.462 120.334 119.800 0.121 0.000 2.349 182 Q HA 0.076 4.416 4.340 -0.000 0.000 0.209 182 Q C 2.038 178.042 176.000 0.008 0.000 0.920 182 Q CA 1.342 57.187 55.803 0.071 0.000 0.901 182 Q CB -0.002 28.780 28.738 0.074 0.000 1.021 182 Q HN 0.617 nan 8.270 nan 0.000 0.519 183 E N -0.453 119.711 120.200 -0.061 0.000 2.230 183 E HA 0.150 4.500 4.350 -0.000 0.000 0.192 183 E C 1.450 177.917 176.600 -0.223 0.000 0.987 183 E CA 1.027 57.355 56.400 -0.121 0.000 0.841 183 E CB -0.085 29.550 29.700 -0.109 0.000 0.783 183 E HN 0.407 nan 8.360 nan 0.000 0.481 184 A N 0.732 123.339 122.820 -0.355 0.000 1.975 184 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 184 A C 1.993 179.541 177.584 -0.060 0.000 1.170 184 A CA 0.560 52.386 52.037 -0.351 0.000 0.656 184 A CB -0.512 18.158 19.000 -0.551 0.000 0.821 184 A HN 0.348 nan 8.150 nan 0.000 0.449 185 L N 0.423 121.707 121.223 0.102 0.000 2.129 185 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 185 L C 2.201 179.141 176.870 0.116 0.000 1.087 185 L CA 2.417 57.385 54.840 0.214 0.000 0.757 185 L CB -0.827 41.309 42.059 0.128 0.000 0.896 185 L HN 0.562 nan 8.230 nan 0.000 0.434 186 E N -0.203 119.998 120.200 0.002 0.000 2.204 186 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 186 E C 1.614 178.165 176.600 -0.081 0.000 0.990 186 E CA 1.671 58.062 56.400 -0.015 0.000 0.821 186 E CB 0.068 29.737 29.700 -0.052 0.000 0.750 186 E HN 0.648 nan 8.360 nan 0.000 0.477 187 T N -2.348 112.054 114.554 -0.254 0.000 3.252 187 T HA 0.027 4.377 4.350 -0.000 0.000 0.250 187 T C 0.775 175.141 174.700 -0.557 0.000 1.123 187 T CA 0.010 61.843 62.100 -0.445 0.000 1.006 187 T CB -0.348 68.150 68.868 -0.617 0.000 0.992 187 T HN -0.000 nan 8.240 nan 0.000 0.547 188 F N 0.428 120.421 119.950 0.071 0.000 2.798 188 F HA 0.493 5.020 4.527 0.000 0.000 0.328 188 F C 1.091 176.997 175.800 0.177 0.000 1.098 188 F CA -1.305 56.763 58.000 0.114 0.000 1.172 188 F CB 0.234 39.295 39.000 0.101 0.000 1.072 188 F HN -0.039 nan 8.300 nan 0.000 0.555 189 R N 0.289 120.984 120.500 0.324 0.000 2.679 189 R HA 0.028 4.368 4.340 -0.000 0.000 0.269 189 R C -0.149 176.420 176.300 0.448 0.000 1.076 189 R CA -0.255 56.045 56.100 0.334 0.000 1.160 189 R CB 0.672 31.142 30.300 0.283 0.000 1.054 189 R HN 0.182 nan 8.270 nan 0.000 0.507 190 W N 2.128 123.537 121.300 0.183 0.000 2.381 190 W HA 0.186 4.846 4.660 -0.000 0.000 0.329 190 W C -1.010 175.579 176.519 0.117 0.000 1.157 190 W CA -0.291 57.162 57.345 0.179 0.000 1.240 190 W CB 1.010 30.455 29.460 -0.024 0.000 1.199 190 W HN 0.552 nan 8.180 nan 0.000 0.579 191 H N 3.396 122.331 119.070 -0.225 0.000 2.924 191 H HA 0.142 4.698 4.556 -0.000 0.000 0.333 191 H C 1.104 176.455 175.328 0.039 0.000 0.979 191 H CA -0.411 55.643 56.048 0.009 0.000 1.326 191 H CB 2.136 31.905 29.762 0.012 0.000 1.600 191 H HN 0.378 nan 8.280 nan 0.000 0.520 192 Q N 2.141 122.102 119.800 0.269 0.000 2.077 192 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 192 Q C 0.537 176.596 176.000 0.097 0.000 0.989 192 Q CA 0.877 56.838 55.803 0.262 0.000 0.853 192 Q CB 0.018 28.849 28.738 0.156 0.000 0.907 192 Q HN 0.432 nan 8.270 nan 0.000 0.418 193 L N -0.214 121.036 121.223 0.045 0.000 2.499 193 L HA 0.401 4.741 4.340 -0.000 0.000 0.273 193 L C 0.163 176.933 176.870 -0.167 0.000 1.195 193 L CA 0.102 54.901 54.840 -0.069 0.000 0.882 193 L CB -0.989 41.065 42.059 -0.009 0.000 1.133 193 L HN -0.066 nan 8.230 nan 0.000 0.483 194 A N 3.649 126.257 122.820 -0.353 0.000 2.259 194 A HA 0.571 4.891 4.320 -0.000 0.000 0.278 194 A C 1.052 178.512 177.584 -0.207 0.000 1.107 194 A CA -0.009 51.730 52.037 -0.497 0.000 0.828 194 A CB 0.144 18.844 19.000 -0.500 0.000 1.111 194 A HN 0.859 nan 8.150 nan 0.000 0.498 195 T N -0.529 113.916 114.554 -0.182 0.000 3.069 195 T HA 0.370 4.720 4.350 -0.000 0.000 0.252 195 T C 0.295 174.986 174.700 -0.014 0.000 1.053 195 T CA 0.727 62.780 62.100 -0.077 0.000 0.964 195 T CB -0.882 67.941 68.868 -0.075 0.000 1.005 195 T HN 1.197 nan 8.240 nan 0.000 0.532 196 V N -1.089 118.848 119.914 0.038 0.000 3.202 196 V HA 0.713 4.833 4.120 -0.000 0.000 0.306 196 V C -1.255 174.872 176.094 0.054 0.000 1.283 196 V CA -1.725 60.603 62.300 0.047 0.000 1.065 196 V CB 1.662 33.517 31.823 0.054 0.000 1.079 196 V HN 0.193 nan 8.190 nan 0.000 0.448 197 D N -0.316 120.038 120.400 -0.078 0.000 2.380 197 D HA 0.144 4.784 4.640 -0.000 0.000 0.254 197 D C 0.922 176.823 176.300 -0.664 0.000 1.288 197 D CA 0.409 54.241 54.000 -0.280 0.000 1.008 197 D CB 0.577 41.259 40.800 -0.196 0.000 1.099 197 D HN 0.881 nan 8.370 nan 0.000 0.537 198 E N -1.030 118.558 120.200 -1.019 0.000 2.208 198 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 198 E C 1.660 178.046 176.600 -0.357 0.000 0.988 198 E CA 0.581 56.311 56.400 -1.118 0.000 0.828 198 E CB 0.061 29.234 29.700 -0.879 0.000 0.763 198 E HN 0.621 nan 8.360 nan 0.000 0.478 199 E N -0.355 119.704 120.200 -0.235 0.000 2.072 199 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 199 E C 1.578 178.157 176.600 -0.036 0.000 0.985 199 E CA 1.563 57.905 56.400 -0.098 0.000 0.801 199 E CB 0.103 29.753 29.700 -0.082 0.000 0.750 199 E HN 0.169 nan 8.360 nan 0.000 0.452 200 T N -0.220 114.313 114.554 -0.034 0.000 2.985 200 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 200 T C 1.286 176.032 174.700 0.077 0.000 1.076 200 T CA 0.856 62.965 62.100 0.016 0.000 1.135 200 T CB -0.281 68.593 68.868 0.011 0.000 0.890 200 T HN 0.324 nan 8.240 nan 0.000 0.480 201 Y N 1.756 122.044 120.300 -0.021 0.000 2.337 201 Y HA 0.070 4.620 4.550 -0.000 0.000 0.293 201 Y C 2.367 178.341 175.900 0.124 0.000 1.123 201 Y CA 0.965 59.119 58.100 0.091 0.000 1.201 201 Y CB 0.069 38.660 38.460 0.218 0.000 1.011 201 Y HN -0.039 nan 8.280 nan 0.000 0.545 202 R N -0.400 120.214 120.500 0.189 0.000 2.127 202 R HA 0.031 4.371 4.340 -0.000 0.000 0.217 202 R C 2.450 178.800 176.300 0.083 0.000 1.074 202 R CA 0.776 56.954 56.100 0.129 0.000 0.991 202 R CB -0.384 29.981 30.300 0.108 0.000 0.895 202 R HN 0.379 nan 8.270 nan 0.000 0.450 203 A N 1.565 124.417 122.820 0.054 0.000 1.877 203 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 203 A C 2.159 179.766 177.584 0.038 0.000 1.186 203 A CA 1.174 53.235 52.037 0.040 0.000 0.620 203 A CB -0.520 18.494 19.000 0.023 0.000 0.822 203 A HN 0.139 nan 8.150 nan 0.000 0.443 204 L N -1.689 119.547 121.223 0.023 0.000 2.044 204 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 204 L C 2.726 179.606 176.870 0.016 0.000 1.075 204 L CA 1.522 56.367 54.840 0.010 0.000 0.747 204 L CB -0.876 41.176 42.059 -0.010 0.000 0.903 204 L HN 0.580 nan 8.230 nan 0.000 0.435 205 H N 0.743 119.748 119.070 -0.107 0.000 2.457 205 H HA -0.213 4.343 4.556 -0.000 0.000 0.297 205 H C 1.914 177.238 175.328 -0.006 0.000 1.092 205 H CA 1.802 57.798 56.048 -0.085 0.000 1.309 205 H CB -0.023 29.632 29.762 -0.179 0.000 1.382 205 H HN 0.331 nan 8.280 nan 0.000 0.535 206 N N 1.201 119.989 118.700 0.146 0.000 2.348 206 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 206 N C 0.164 175.702 175.510 0.046 0.000 1.019 206 N CA 1.270 54.388 53.050 0.113 0.000 0.880 206 N CB 0.012 38.549 38.487 0.082 0.000 0.965 206 N HN 0.682 nan 8.380 nan 0.000 0.437 207 E N -0.618 119.597 120.200 0.025 0.000 3.167 207 E HA 0.157 4.507 4.350 -0.000 0.000 0.212 207 E C -1.061 175.584 176.600 0.075 0.000 1.143 207 E CA -0.788 55.633 56.400 0.034 0.000 1.002 207 E CB -0.191 29.533 29.700 0.039 0.000 1.315 207 E HN 0.163 nan 8.360 nan 0.000 0.422 208 H N 2.232 121.230 119.070 -0.119 0.000 4.335 208 H HA -0.112 4.444 4.556 -0.000 0.000 0.315 208 H C 0.503 175.678 175.328 -0.256 0.000 0.749 208 H CA 0.694 56.653 56.048 -0.148 0.000 0.894 208 H CB 0.142 29.861 29.762 -0.072 0.000 1.190 208 H HN 0.821 nan 8.280 nan 0.000 0.331 209 R N 3.459 123.799 120.500 -0.267 0.000 2.377 209 R HA -0.092 4.248 4.340 -0.000 0.000 0.207 209 R C 1.929 178.270 176.300 0.069 0.000 1.075 209 R CA 1.380 57.271 56.100 -0.349 0.000 1.035 209 R CB 0.019 30.151 30.300 -0.280 0.000 0.857 209 R HN 0.276 nan 8.270 nan 0.000 0.475 210 L N 1.388 122.764 121.223 0.254 0.000 1.988 210 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 210 L C 2.179 179.087 176.870 0.064 0.000 1.071 210 L CA 1.496 56.419 54.840 0.138 0.000 0.744 210 L CB -0.284 41.734 42.059 -0.069 0.000 0.893 210 L HN 0.132 nan 8.230 nan 0.000 0.433 211 I N 0.172 120.753 120.570 0.018 0.000 2.118 211 I HA -0.368 3.802 4.170 -0.000 0.000 0.241 211 I C 2.657 178.802 176.117 0.047 0.000 1.070 211 I CA 1.520 62.828 61.300 0.014 0.000 1.327 211 I CB -0.916 37.082 38.000 -0.003 0.000 1.034 211 I HN 0.416 nan 8.210 nan 0.000 0.405 212 A N 0.258 123.094 122.820 0.025 0.000 1.986 212 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 212 A C 1.970 179.687 177.584 0.222 0.000 1.171 212 A CA 2.500 54.539 52.037 0.004 0.000 0.640 212 A CB -0.790 18.058 19.000 -0.254 0.000 0.811 212 A HN 0.533 nan 8.150 nan 0.000 0.451 213 D N -1.158 119.402 120.400 0.267 0.000 2.224 213 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 213 D C 1.585 178.037 176.300 0.253 0.000 0.965 213 D CA 1.178 55.404 54.000 0.376 0.000 0.852 213 D CB 0.111 41.080 40.800 0.283 0.000 0.947 213 D HN 0.172 nan 8.370 nan 0.000 0.494 214 V N -0.561 119.443 119.914 0.151 0.000 2.878 214 V HA -0.030 4.090 4.120 -0.000 0.000 0.250 214 V C 2.020 178.158 176.094 0.074 0.000 1.075 214 V CA 0.788 63.134 62.300 0.076 0.000 1.096 214 V CB 0.667 32.519 31.823 0.048 0.000 0.724 214 V HN 0.144 nan 8.190 nan 0.000 0.467 215 V N -2.073 117.901 119.914 0.099 0.000 2.908 215 V HA -0.005 4.115 4.120 -0.000 0.000 0.240 215 V C 1.785 177.922 176.094 0.072 0.000 1.117 215 V CA 0.795 63.135 62.300 0.067 0.000 1.133 215 V CB 0.150 31.999 31.823 0.043 0.000 0.857 215 V HN 0.524 nan 8.190 nan 0.000 0.478 216 C N 1.077 120.445 119.300 0.114 0.000 2.460 216 C HA 0.332 4.792 4.460 -0.000 0.000 0.322 216 C C 0.318 175.085 174.990 -0.372 0.000 1.333 216 C CA -0.215 58.799 59.018 -0.006 0.000 1.631 216 C CB -2.428 25.430 27.740 0.197 0.000 1.672 216 C HN 0.362 nan 8.230 nan 0.000 0.596 217 F N -0.872 119.077 119.950 -0.003 0.000 2.626 217 F HA 0.417 4.944 4.527 0.000 0.000 0.311 217 F C -1.793 173.913 175.800 -0.157 0.000 1.088 217 F CA -1.838 56.101 58.000 -0.103 0.000 0.949 217 F CB 0.588 39.476 39.000 -0.188 0.000 1.322 217 F HN -0.201 nan 8.300 nan 0.000 0.461 218 P HA 0.002 nan 4.420 nan 0.000 0.211 218 P C 0.557 177.775 177.300 -0.137 0.000 1.119 218 P CA 0.981 64.007 63.100 -0.122 0.000 0.815 218 P CB -0.247 31.300 31.700 -0.255 0.000 0.550 219 G N -1.348 107.337 108.800 -0.191 0.000 2.481 219 G HA2 0.212 4.172 3.960 -0.000 0.000 0.251 219 G HA3 0.212 4.172 3.960 -0.000 0.000 0.251 219 G C -0.474 174.301 174.900 -0.209 0.000 1.492 219 G CA 0.115 45.101 45.100 -0.190 0.000 1.060 219 G HN 0.655 nan 8.290 nan 0.000 0.553 220 C N -0.055 119.142 119.300 -0.170 0.000 2.242 220 C HA 0.662 5.122 4.460 -0.000 0.000 0.317 220 C C 0.085 175.122 174.990 0.078 0.000 1.087 220 C CA -1.756 57.187 59.018 -0.126 0.000 1.535 220 C CB -1.542 26.215 27.740 0.029 0.000 1.893 220 C HN 0.757 nan 8.230 nan 0.000 0.426 221 H N 0.899 120.037 119.070 0.114 0.000 2.771 221 H HA 0.492 5.048 4.556 -0.000 0.000 0.364 221 H C 0.144 175.620 175.328 0.246 0.000 1.133 221 H CA -1.533 54.647 56.048 0.220 0.000 1.423 221 H CB 0.154 29.996 29.762 0.135 0.000 1.425 221 H HN 0.665 nan 8.280 nan 0.000 0.606 222 I N 2.050 122.871 120.570 0.419 0.000 2.919 222 I HA -0.217 3.953 4.170 -0.000 0.000 0.299 222 I C 1.351 177.575 176.117 0.178 0.000 1.221 222 I CA 0.614 62.009 61.300 0.158 0.000 1.424 222 I CB -0.085 37.896 38.000 -0.033 0.000 1.358 222 I HN 0.724 nan 8.210 nan 0.000 0.551 223 N N 6.183 124.913 118.700 0.049 0.000 2.171 223 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 223 N C 0.119 175.598 175.510 -0.052 0.000 1.021 223 N CA 1.226 54.275 53.050 -0.002 0.000 0.854 223 N CB 0.294 38.679 38.487 -0.171 0.000 0.994 223 N HN 0.805 nan 8.380 nan 0.000 0.426 224 H N -3.277 115.731 119.070 -0.103 0.000 2.984 224 H HA 0.231 4.787 4.556 0.000 0.000 0.298 224 H C -1.852 173.175 175.328 -0.503 0.000 1.378 224 H CA -0.965 54.938 56.048 -0.241 0.000 1.241 224 H CB -0.067 29.638 29.762 -0.095 0.000 1.894 224 H HN -0.057 nan 8.280 nan 0.000 0.511 225 L N 2.336 123.256 121.223 -0.505 0.000 2.356 225 L HA 0.463 4.803 4.340 -0.000 0.000 0.277 225 L C -0.864 175.923 176.870 -0.137 0.000 0.996 225 L CA -0.486 54.064 54.840 -0.483 0.000 0.822 225 L CB 2.037 43.510 42.059 -0.976 0.000 1.256 225 L HN 0.798 nan 8.230 nan 0.000 0.413 226 T N 5.026 119.466 114.554 -0.191 0.000 2.792 226 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 226 T C -2.553 172.208 174.700 0.102 0.000 0.990 226 T CA -1.219 60.841 62.100 -0.067 0.000 0.960 226 T CB 1.896 70.622 68.868 -0.236 0.000 0.939 226 T HN 0.337 nan 8.240 nan 0.000 0.439 227 P HA 0.504 nan 4.420 nan 0.000 0.281 227 P C -0.753 176.606 177.300 0.098 0.000 1.281 227 P CA -0.990 62.187 63.100 0.129 0.000 0.811 227 P CB 0.853 32.603 31.700 0.083 0.000 1.154 228 R N 0.107 120.650 120.500 0.071 0.000 2.439 228 R HA 0.544 4.884 4.340 -0.000 0.000 0.310 228 R C -0.870 175.444 176.300 0.024 0.000 0.955 228 R CA -0.283 55.846 56.100 0.048 0.000 0.853 228 R CB 0.923 31.251 30.300 0.048 0.000 1.171 228 R HN 0.427 nan 8.270 nan 0.000 0.449 229 T N 2.752 117.314 114.554 0.012 0.000 2.945 229 T HA 0.355 4.705 4.350 -0.000 0.000 0.286 229 T C 0.211 174.907 174.700 -0.007 0.000 1.025 229 T CA -0.616 61.483 62.100 -0.001 0.000 1.039 229 T CB 0.952 69.815 68.868 -0.008 0.000 1.068 229 T HN 0.434 nan 8.240 nan 0.000 0.497 230 L N 2.964 124.182 121.223 -0.010 0.000 2.741 230 L HA 0.508 4.848 4.340 -0.000 0.000 0.237 230 L C 0.233 177.093 176.870 -0.017 0.000 1.178 230 L CA 0.531 55.364 54.840 -0.012 0.000 0.973 230 L CB -0.099 41.955 42.059 -0.008 0.000 1.255 230 L HN 0.621 nan 8.230 nan 0.000 0.498 231 D N -0.699 119.690 120.400 -0.019 0.000 2.686 231 D HA 0.018 4.658 4.640 -0.000 0.000 0.229 231 D C 0.699 176.985 176.300 -0.024 0.000 1.391 231 D CA 0.039 54.026 54.000 -0.023 0.000 0.948 231 D CB 0.247 41.034 40.800 -0.021 0.000 1.513 231 D HN 0.076 nan 8.370 nan 0.000 0.522 232 I N 1.236 121.791 120.570 -0.025 0.000 2.676 232 I HA -0.133 4.037 4.170 -0.000 0.000 0.259 232 I C 1.157 177.259 176.117 -0.025 0.000 1.194 232 I CA 0.940 62.227 61.300 -0.022 0.000 1.473 232 I CB 0.379 38.368 38.000 -0.019 0.000 1.096 232 I HN 0.192 nan 8.210 nan 0.000 0.443 233 D N 0.774 121.157 120.400 -0.028 0.000 2.097 233 D HA -0.229 4.411 4.640 -0.000 0.000 0.197 233 D C 2.092 178.375 176.300 -0.028 0.000 0.984 233 D CA 1.078 55.062 54.000 -0.028 0.000 0.826 233 D CB -0.100 40.683 40.800 -0.028 0.000 0.973 233 D HN 0.258 nan 8.370 nan 0.000 0.460 234 R N 1.232 121.715 120.500 -0.028 0.000 2.061 234 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 234 R C 0.803 177.079 176.300 -0.040 0.000 1.140 234 R CA 0.646 56.728 56.100 -0.031 0.000 0.940 234 R CB -0.689 29.594 30.300 -0.028 0.000 0.839 234 R HN -0.088 nan 8.270 nan 0.000 0.429 235 V N 2.322 122.211 119.914 -0.042 0.000 2.220 235 V HA 0.059 4.179 4.120 -0.000 0.000 0.236 235 V C 0.779 176.837 176.094 -0.061 0.000 1.314 235 V CA 1.232 63.498 62.300 -0.057 0.000 1.349 235 V CB -0.104 31.688 31.823 -0.051 0.000 1.428 235 V HN 0.584 nan 8.190 nan 0.000 0.495 236 Q N 1.306 121.067 119.800 -0.065 0.000 1.617 236 Q HA -0.027 4.313 4.340 -0.000 0.000 0.139 236 Q C 0.795 176.764 176.000 -0.052 0.000 0.662 236 Q CA 0.240 56.007 55.803 -0.059 0.000 0.642 236 Q CB 0.150 28.868 28.738 -0.033 0.000 1.060 236 Q HN 0.594 nan 8.270 nan 0.000 0.337 241 E N 0.200 120.367 120.200 -0.055 0.000 2.427 241 E HA 0.063 4.413 4.350 -0.000 0.000 0.196 241 E C 0.714 177.282 176.600 -0.053 0.000 1.028 241 E CA 0.831 57.202 56.400 -0.048 0.000 0.864 241 E CB 0.066 29.739 29.700 -0.046 0.000 0.813 241 E HN 0.393 nan 8.360 nan 0.000 0.514 242 C N -0.545 118.714 119.300 -0.069 0.000 3.125 242 C HA 0.473 4.933 4.460 -0.000 0.000 0.284 242 C C 1.609 176.556 174.990 -0.071 0.000 1.386 242 C CA 0.116 59.090 59.018 -0.072 0.000 1.763 242 C CB 0.027 27.712 27.740 -0.091 0.000 2.377 242 C HN 0.576 nan 8.230 nan 0.000 0.620 243 G N 1.616 110.379 108.800 -0.061 0.000 2.475 243 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 243 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 243 G C 0.097 174.968 174.900 -0.047 0.000 1.127 243 G CA -0.220 44.852 45.100 -0.047 0.000 0.681 243 G HN 0.453 nan 8.290 nan 0.000 0.517 244 I N 2.449 122.964 120.570 -0.092 0.000 2.662 244 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 244 I C 0.255 176.324 176.117 -0.080 0.000 1.161 244 I CA 0.699 61.927 61.300 -0.120 0.000 1.415 244 I CB 0.513 38.278 38.000 -0.391 0.000 1.385 244 I HN 0.221 nan 8.210 nan 0.000 0.552 245 E N 8.822 129.034 120.200 0.020 0.000 2.173 245 E HA 0.278 4.628 4.350 -0.000 0.000 0.249 245 E C -2.152 174.511 176.600 0.106 0.000 0.923 245 E CA -1.714 54.709 56.400 0.039 0.000 0.754 245 E CB 0.889 30.619 29.700 0.049 0.000 1.177 245 E HN 0.415 nan 8.360 nan 0.000 0.430 246 P HA 0.062 nan 4.420 nan 0.000 0.277 246 P C -0.804 176.548 177.300 0.088 0.000 1.271 246 P CA -0.551 62.636 63.100 0.144 0.000 0.795 246 P CB 0.936 32.679 31.700 0.071 0.000 1.101 247 K N 0.454 120.898 120.400 0.074 0.000 2.143 247 K HA 0.244 4.564 4.320 -0.000 0.000 0.272 247 K C 1.247 177.860 176.600 0.022 0.000 1.001 247 K CA -0.749 55.556 56.287 0.030 0.000 0.915 247 K CB 0.576 33.072 32.500 -0.008 0.000 1.047 247 K HN 0.043 nan 8.250 nan 0.000 0.458 248 I N 1.614 122.194 120.570 0.017 0.000 2.087 248 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 248 I C 1.331 177.459 176.117 0.019 0.000 1.054 248 I CA 1.077 62.387 61.300 0.017 0.000 1.311 248 I CB -1.409 36.602 38.000 0.019 0.000 1.024 248 I HN 0.754 nan 8.210 nan 0.000 0.402 249 L N 1.840 123.077 121.223 0.022 0.000 2.578 249 L HA 0.016 4.356 4.340 -0.000 0.000 0.279 249 L C -0.046 176.836 176.870 0.019 0.000 1.227 249 L CA 0.963 55.822 54.840 0.032 0.000 0.900 249 L CB -0.110 41.963 42.059 0.024 0.000 1.144 249 L HN 0.014 nan 8.230 nan 0.000 0.496 250 I N 4.974 125.556 120.570 0.020 0.000 2.433 250 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 250 I C -0.144 175.975 176.117 0.003 0.000 1.001 250 I CA -0.692 60.610 61.300 0.002 0.000 1.119 250 I CB 1.644 39.635 38.000 -0.014 0.000 1.289 250 I HN 0.637 nan 8.210 nan 0.000 0.438 251 E N 3.686 123.887 120.200 0.002 0.000 2.283 251 E HA 0.667 5.017 4.350 -0.000 0.000 0.271 251 E C 0.278 176.876 176.600 -0.004 0.000 1.031 251 E CA -0.229 56.179 56.400 0.013 0.000 0.868 251 E CB 1.761 31.474 29.700 0.022 0.000 1.094 251 E HN 0.857 nan 8.360 nan 0.000 0.401 252 G N 2.192 111.006 108.800 0.024 0.000 2.378 252 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.198 252 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.198 252 G C -2.814 172.056 174.900 -0.050 0.000 1.223 252 G CA -0.873 44.232 45.100 0.010 0.000 1.088 252 G HN 0.483 nan 8.290 nan 0.000 0.530 253 P HA 0.442 nan 4.420 nan 0.000 0.281 253 P C -2.417 174.638 177.300 -0.409 0.000 1.264 253 P CA -1.242 61.580 63.100 -0.464 0.000 0.824 253 P CB 1.482 32.885 31.700 -0.495 0.000 1.092 254 P HA 0.062 nan 4.420 nan 0.000 0.285 254 P C 0.226 177.410 177.300 -0.193 0.000 1.282 254 P CA -0.184 62.747 63.100 -0.283 0.000 0.778 254 P CB 0.544 32.090 31.700 -0.257 0.000 1.222 255 R N 0.276 120.705 120.500 -0.119 0.000 2.694 255 R HA 0.197 4.537 4.340 -0.000 0.000 0.268 255 R C -0.037 176.226 176.300 -0.061 0.000 1.061 255 R CA 0.233 56.285 56.100 -0.079 0.000 1.133 255 R CB 0.266 30.536 30.300 -0.051 0.000 1.020 255 R HN 0.476 nan 8.270 nan 0.000 0.475 256 R N 1.424 121.898 120.500 -0.043 0.000 2.663 256 R HA 0.038 4.378 4.340 -0.000 0.000 0.267 256 R C -0.118 176.182 176.300 -0.000 0.000 1.038 256 R CA -0.734 55.359 56.100 -0.011 0.000 0.886 256 R CB 1.232 31.523 30.300 -0.015 0.000 1.249 256 R HN 0.680 nan 8.270 nan 0.000 0.463 257 E N 0.363 120.576 120.200 0.022 0.000 2.110 257 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 257 E C -0.176 176.438 176.600 0.023 0.000 0.988 257 E CA 1.098 57.513 56.400 0.025 0.000 0.804 257 E CB 0.383 30.107 29.700 0.040 0.000 0.745 257 E HN 0.243 nan 8.360 nan 0.000 0.458 258 V N 3.202 123.135 119.914 0.032 0.000 2.304 258 V HA 0.266 4.386 4.120 -0.000 0.000 0.278 258 V C -2.359 173.729 176.094 -0.011 0.000 1.018 258 V CA -1.780 60.535 62.300 0.025 0.000 0.814 258 V CB 1.079 32.941 31.823 0.065 0.000 1.021 258 V HN 0.125 nan 8.190 nan 0.000 0.440 259 P HA 0.206 nan 4.420 nan 0.000 0.265 259 P C -0.514 176.707 177.300 -0.131 0.000 1.193 259 P CA 0.275 63.321 63.100 -0.090 0.000 0.765 259 P CB 1.091 32.744 31.700 -0.078 0.000 0.823 260 I N 0.297 120.742 120.570 -0.209 0.000 2.569 260 I HA 0.400 4.570 4.170 -0.000 0.000 0.296 260 I C 0.931 176.810 176.117 -0.397 0.000 1.028 260 I CA -1.162 59.960 61.300 -0.297 0.000 1.082 260 I CB 1.712 39.478 38.000 -0.390 0.000 1.264 260 I HN 0.350 nan 8.210 nan 0.000 0.429 261 L N 2.090 123.010 121.223 -0.505 0.000 4.932 261 L HA -0.326 4.014 4.340 -0.000 0.000 0.053 261 L C -0.450 176.252 176.870 -0.281 0.000 3.391 261 L CA 1.939 56.338 54.840 -0.735 0.000 1.344 261 L CB -1.440 40.110 42.059 -0.849 0.000 3.088 261 L HN 0.873 nan 8.230 nan 0.000 0.942 262 L N -2.640 118.441 121.223 -0.236 0.000 2.869 262 L HA 0.741 5.081 4.340 -0.000 0.000 0.265 262 L C -1.071 175.729 176.870 -0.118 0.000 1.011 262 L CA -0.728 54.044 54.840 -0.113 0.000 0.913 262 L CB 1.947 43.982 42.059 -0.040 0.000 1.490 262 L HN 0.370 nan 8.230 nan 0.000 0.410 263 R N 0.905 121.355 120.500 -0.083 0.000 2.686 263 R HA 0.831 5.171 4.340 -0.000 0.000 0.283 263 R C -1.482 174.797 176.300 -0.035 0.000 0.978 263 R CA -0.744 55.317 56.100 -0.065 0.000 0.897 263 R CB 2.366 32.621 30.300 -0.075 0.000 1.192 263 R HN 0.877 nan 8.270 nan 0.000 0.457 264 Q N 0.602 120.390 119.800 -0.019 0.000 2.534 264 Q HA 0.598 4.938 4.340 -0.000 0.000 0.290 264 Q C -1.517 174.485 176.000 0.002 0.000 0.991 264 Q CA -0.898 54.903 55.803 -0.003 0.000 0.783 264 Q CB 2.725 31.465 28.738 0.002 0.000 1.470 264 Q HN 0.550 nan 8.270 nan 0.000 0.406 265 T N 0.908 115.474 114.554 0.020 0.000 2.894 265 T HA 0.569 4.919 4.350 -0.000 0.000 0.309 265 T C -0.900 173.834 174.700 0.057 0.000 1.208 265 T CA -0.593 61.528 62.100 0.034 0.000 1.016 265 T CB 1.649 70.552 68.868 0.057 0.000 1.192 265 T HN 0.742 nan 8.240 nan 0.000 0.491 266 S N 1.268 116.978 115.700 0.016 0.000 2.578 266 S HA 0.931 5.401 4.470 -0.000 0.000 0.301 266 S C -0.981 173.672 174.600 0.088 0.000 1.091 266 S CA -0.886 57.283 58.200 -0.051 0.000 1.032 266 S CB 0.896 63.958 63.200 -0.230 0.000 1.064 266 S HN 0.842 nan 8.310 nan 0.000 0.508 267 F N -1.099 118.886 119.950 0.058 0.000 2.608 267 F HA 0.591 5.118 4.527 0.000 0.000 0.309 267 F C -0.669 175.358 175.800 0.378 0.000 1.103 267 F CA -1.245 56.837 58.000 0.137 0.000 0.954 267 F CB 1.401 40.451 39.000 0.084 0.000 1.267 267 F HN 0.671 nan 8.300 nan 0.000 0.444 268 K N 2.152 122.870 120.400 0.530 0.000 2.402 268 K HA 0.482 4.801 4.320 -0.000 0.000 0.285 268 K C 0.474 177.215 176.600 0.234 0.000 1.054 268 K CA 0.591 57.109 56.287 0.386 0.000 1.001 268 K CB 0.900 33.578 32.500 0.296 0.000 0.946 268 K HN 0.944 nan 8.250 nan 0.000 0.473 269 A N 4.748 127.581 122.820 0.023 0.000 2.085 269 A HA 0.165 4.484 4.320 -0.000 0.000 0.208 269 A C -0.165 177.391 177.584 -0.048 0.000 1.191 269 A CA 0.167 52.263 52.037 0.098 0.000 0.799 269 A CB 0.347 19.374 19.000 0.045 0.000 0.877 269 A HN 0.565 nan 8.150 nan 0.000 0.473 270 L N -0.690 120.422 121.223 -0.185 0.000 2.705 270 L HA 0.394 4.734 4.340 -0.000 0.000 0.260 270 L C -1.811 174.889 176.870 -0.283 0.000 0.921 270 L CA -0.284 54.422 54.840 -0.224 0.000 0.948 270 L CB 1.841 43.734 42.059 -0.277 0.000 1.427 270 L HN 0.002 nan 8.230 nan 0.000 0.432 271 E N 3.838 123.902 120.200 -0.226 0.000 2.052 271 E HA 0.210 4.560 4.350 -0.000 0.000 0.283 271 E C -0.678 175.818 176.600 -0.174 0.000 1.071 271 E CA -0.223 56.047 56.400 -0.217 0.000 0.851 271 E CB 0.836 30.394 29.700 -0.237 0.000 1.066 271 E HN 0.446 nan 8.360 nan 0.000 0.396 272 E N 1.431 121.522 120.200 -0.181 0.000 2.319 272 E HA 0.223 4.573 4.350 -0.000 0.000 0.268 272 E C -0.561 176.109 176.600 0.116 0.000 1.050 272 E CA -0.236 56.076 56.400 -0.147 0.000 0.878 272 E CB 1.251 30.703 29.700 -0.413 0.000 1.066 272 E HN 0.200 nan 8.360 nan 0.000 0.406 273 T N 1.577 116.202 114.554 0.118 0.000 2.744 273 T HA 0.288 4.638 4.350 -0.000 0.000 0.291 273 T C -0.064 174.675 174.700 0.066 0.000 0.957 273 T CA -0.557 61.598 62.100 0.091 0.000 1.002 273 T CB 0.808 69.689 68.868 0.022 0.000 0.919 273 T HN 0.072 nan 8.240 nan 0.000 0.468 274 V N 5.798 125.679 119.914 -0.056 0.000 2.385 274 V HA 0.345 4.465 4.120 -0.000 0.000 0.269 274 V C 0.137 175.917 176.094 -0.524 0.000 1.043 274 V CA -0.628 61.540 62.300 -0.219 0.000 0.906 274 V CB 0.435 32.020 31.823 -0.397 0.000 0.995 274 V HN 0.718 nan 8.190 nan 0.000 0.467 275 L N 5.288 126.236 121.223 -0.459 0.000 2.322 275 L HA 0.648 4.988 4.340 -0.000 0.000 0.279 275 L C -0.649 175.862 176.870 -0.599 0.000 1.036 275 L CA -0.266 54.319 54.840 -0.423 0.000 0.807 275 L CB 1.522 43.482 42.059 -0.165 0.000 1.226 275 L HN 0.426 nan 8.230 nan 0.000 0.433 276 F N 0.474 120.348 119.950 -0.126 0.000 2.575 276 F HA 0.639 5.166 4.527 0.000 0.000 0.330 276 F C 0.479 176.230 175.800 -0.081 0.000 1.056 276 F CA -0.927 56.996 58.000 -0.128 0.000 0.964 276 F CB 1.498 40.415 39.000 -0.138 0.000 1.258 276 F HN 0.372 nan 8.300 nan 0.000 0.484 277 A N 0.535 123.447 122.820 0.154 0.000 2.354 277 A HA 0.506 4.826 4.320 -0.000 0.000 0.281 277 A C 0.776 178.388 177.584 0.048 0.000 1.174 277 A CA 0.344 52.420 52.037 0.065 0.000 0.828 277 A CB -0.792 18.231 19.000 0.038 0.000 1.099 277 A HN 1.600 nan 8.150 nan 0.000 0.516 278 G N 1.798 110.617 108.800 0.032 0.000 2.132 278 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.228 278 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.228 278 G C -0.033 174.880 174.900 0.021 0.000 1.000 278 G CA 0.482 45.592 45.100 0.018 0.000 0.693 278 G HN 0.906 nan 8.290 nan 0.000 0.515 284 H N -0.061 119.031 119.070 0.038 0.000 2.821 284 H HA 0.757 5.313 4.556 -0.000 0.000 0.373 284 H C -0.681 174.710 175.328 0.105 0.000 1.165 284 H CA -0.251 55.825 56.048 0.047 0.000 1.154 284 H CB 1.988 31.765 29.762 0.025 0.000 1.765 284 H HN 0.665 nan 8.280 nan 0.000 0.549 285 T N 0.205 114.915 114.554 0.260 0.000 2.843 285 T HA 0.717 5.067 4.350 -0.000 0.000 0.302 285 T C -1.500 173.218 174.700 0.030 0.000 1.232 285 T CA -0.436 61.791 62.100 0.212 0.000 1.009 285 T CB 1.518 70.598 68.868 0.352 0.000 1.254 285 T HN 0.733 nan 8.240 nan 0.000 0.504 286 A N 2.351 125.122 122.820 -0.083 0.000 2.386 286 A HA 0.857 5.177 4.320 -0.000 0.000 0.311 286 A C -0.772 176.513 177.584 -0.498 0.000 1.068 286 A CA -0.801 51.023 52.037 -0.354 0.000 0.743 286 A CB 1.238 19.937 19.000 -0.501 0.000 1.258 286 A HN 0.795 nan 8.150 nan 0.000 0.429 287 R N 0.986 121.155 120.500 -0.552 0.000 2.393 287 R HA 0.589 4.929 4.340 -0.000 0.000 0.310 287 R C -1.555 174.442 176.300 -0.505 0.000 0.968 287 R CA -0.243 55.595 56.100 -0.437 0.000 0.867 287 R CB 1.205 31.244 30.300 -0.435 0.000 1.124 287 R HN 0.563 nan 8.270 nan 0.000 0.450 288 F N 0.026 119.923 119.950 -0.087 0.000 2.432 288 F HA 0.500 5.027 4.527 -0.000 0.000 0.329 288 F C 1.195 176.787 175.800 -0.347 0.000 1.076 288 F CA -0.510 57.365 58.000 -0.209 0.000 1.018 288 F CB 1.625 40.542 39.000 -0.139 0.000 1.201 288 F HN 0.534 nan 8.300 nan 0.000 0.489 289 G N 0.582 108.951 108.800 -0.718 0.000 2.410 289 G HA2 0.539 4.499 3.960 -0.000 0.000 0.330 289 G HA3 0.539 4.499 3.960 -0.000 0.000 0.330 289 G C -1.632 172.779 174.900 -0.814 0.000 1.142 289 G CA -0.398 44.025 45.100 -1.129 0.000 0.902 289 G HN 0.593 nan 8.290 nan 0.000 0.491 290 E N -0.027 119.990 120.200 -0.305 0.000 2.293 290 E HA 0.547 4.897 4.350 -0.000 0.000 0.270 290 E C -1.756 174.882 176.600 0.064 0.000 0.879 290 E CA -0.763 55.516 56.400 -0.202 0.000 0.756 290 E CB 2.489 31.806 29.700 -0.639 0.000 1.208 290 E HN 0.297 nan 8.360 nan 0.000 0.428 291 I N 2.715 123.350 120.570 0.108 0.000 2.647 291 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 291 I C -1.553 174.600 176.117 0.059 0.000 1.078 291 I CA -0.409 60.959 61.300 0.114 0.000 1.048 291 I CB 1.831 39.912 38.000 0.135 0.000 1.239 291 I HN 0.648 nan 8.210 nan 0.000 0.421 292 E N 5.448 125.680 120.200 0.053 0.000 2.408 292 E HA 0.534 4.884 4.350 -0.000 0.000 0.275 292 E C -1.720 174.884 176.600 0.008 0.000 0.935 292 E CA -0.988 55.428 56.400 0.026 0.000 0.775 292 E CB 1.886 31.605 29.700 0.033 0.000 1.277 292 E HN 0.536 nan 8.360 nan 0.000 0.455 293 Q N 1.903 121.693 119.800 -0.017 0.000 2.290 293 Q HA 0.340 4.680 4.340 -0.000 0.000 0.269 293 Q C -1.319 174.656 176.000 -0.043 0.000 1.016 293 Q CA -0.688 55.099 55.803 -0.026 0.000 0.754 293 Q CB 1.454 30.173 28.738 -0.033 0.000 1.247 293 Q HN 0.539 nan 8.270 nan 0.000 0.451 294 R N 2.139 122.617 120.500 -0.036 0.000 2.368 294 R HA 0.553 4.893 4.340 -0.000 0.000 0.302 294 R C 0.252 176.531 176.300 -0.035 0.000 1.002 294 R CA -0.182 55.899 56.100 -0.032 0.000 0.929 294 R CB 1.667 31.947 30.300 -0.032 0.000 1.073 294 R HN 0.749 nan 8.270 nan 0.000 0.464 295 G N 1.294 110.063 108.800 -0.052 0.000 3.441 295 G HA2 0.288 4.248 3.960 -0.000 0.000 0.195 295 G HA3 0.288 4.248 3.960 -0.000 0.000 0.195 295 G C -0.836 174.018 174.900 -0.078 0.000 1.633 295 G CA -0.221 44.831 45.100 -0.079 0.000 0.895 295 G HN 0.369 nan 8.290 nan 0.000 0.654 296 V N 0.511 120.344 119.914 -0.135 0.000 2.581 296 V HA 0.715 4.835 4.120 -0.000 0.000 0.303 296 V C 0.392 176.371 176.094 -0.191 0.000 1.041 296 V CA -0.469 61.733 62.300 -0.164 0.000 0.907 296 V CB 1.101 32.779 31.823 -0.242 0.000 0.994 296 V HN 0.990 nan 8.190 nan 0.000 0.442 297 A N 6.929 129.655 122.820 -0.157 0.000 2.462 297 A HA 0.585 4.905 4.320 -0.000 0.000 0.243 297 A C -0.363 177.162 177.584 -0.098 0.000 1.076 297 A CA -0.111 51.813 52.037 -0.188 0.000 0.773 297 A CB -0.053 18.613 19.000 -0.558 0.000 1.010 297 A HN 0.871 nan 8.150 nan 0.000 0.493 298 L N 1.797 122.975 121.223 -0.076 0.000 2.331 298 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 298 L C 1.088 177.944 176.870 -0.025 0.000 1.022 298 L CA -0.799 53.995 54.840 -0.077 0.000 0.812 298 L CB 1.816 43.863 42.059 -0.020 0.000 1.257 298 L HN 0.908 nan 8.230 nan 0.000 0.435 299 T N -1.828 112.435 114.554 -0.485 0.000 2.828 299 T HA 0.185 4.535 4.350 -0.000 0.000 0.290 299 T C -1.963 172.581 174.700 -0.260 0.000 1.019 299 T CA -1.513 60.176 62.100 -0.685 0.000 1.031 299 T CB 0.917 69.249 68.868 -0.893 0.000 1.001 299 T HN 0.350 nan 8.240 nan 0.000 0.531 300 P HA -0.063 nan 4.420 nan 0.000 0.220 300 P C 1.389 178.515 177.300 -0.291 0.000 1.144 300 P CA 1.002 63.712 63.100 -0.650 0.000 0.800 300 P CB 0.110 31.456 31.700 -0.591 0.000 0.772 301 K N -0.622 119.639 120.400 -0.232 0.000 2.076 301 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 301 K C 2.211 178.748 176.600 -0.105 0.000 1.051 301 K CA 1.370 57.560 56.287 -0.162 0.000 0.949 301 K CB -0.830 31.562 32.500 -0.180 0.000 0.726 301 K HN 0.059 nan 8.250 nan 0.000 0.443 302 G N 1.212 109.952 108.800 -0.100 0.000 2.422 302 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 302 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 302 G C 1.603 176.624 174.900 0.202 0.000 1.146 302 G CA 0.185 45.308 45.100 0.038 0.000 0.769 302 G HN 0.142 nan 8.290 nan 0.000 0.547 303 R N 0.136 120.721 120.500 0.142 0.000 2.148 303 R HA 0.009 4.349 4.340 -0.000 0.000 0.227 303 R C 2.484 178.922 176.300 0.230 0.000 1.103 303 R CA 1.192 57.433 56.100 0.235 0.000 0.983 303 R CB -0.477 30.030 30.300 0.346 0.000 0.874 303 R HN 0.619 nan 8.270 nan 0.000 0.451 304 Q N 0.072 119.938 119.800 0.109 0.000 2.123 304 Q HA -0.104 4.236 4.340 -0.000 0.000 0.199 304 Q C 1.922 177.967 176.000 0.074 0.000 0.966 304 Q CA 0.844 56.689 55.803 0.070 0.000 0.845 304 Q CB 0.009 28.743 28.738 -0.007 0.000 0.907 304 Q HN 0.133 nan 8.270 nan 0.000 0.439 305 L N 0.203 121.477 121.223 0.086 0.000 2.056 305 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 305 L C 2.130 179.091 176.870 0.153 0.000 1.078 305 L CA 1.823 56.695 54.840 0.053 0.000 0.749 305 L CB -0.918 41.106 42.059 -0.057 0.000 0.901 305 L HN 0.349 nan 8.230 nan 0.000 0.433 306 Y N 0.662 121.094 120.300 0.220 0.000 2.070 306 Y HA -0.288 4.262 4.550 -0.000 0.000 0.280 306 Y C 2.333 178.312 175.900 0.133 0.000 1.148 306 Y CA 2.242 60.458 58.100 0.193 0.000 1.125 306 Y CB -0.573 37.985 38.460 0.164 0.000 0.975 306 Y HN 0.326 nan 8.280 nan 0.000 0.492 307 D N 0.074 120.513 120.400 0.064 0.000 2.149 307 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 307 D C 1.687 177.935 176.300 -0.085 0.000 0.990 307 D CA 1.708 55.680 54.000 -0.046 0.000 0.839 307 D CB -0.321 40.541 40.800 0.102 0.000 0.948 307 D HN 0.484 nan 8.370 nan 0.000 0.460 308 D N 0.339 120.707 120.400 -0.053 0.000 2.117 308 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 308 D C 2.438 178.670 176.300 -0.114 0.000 0.982 308 D CA 0.276 54.236 54.000 -0.066 0.000 0.828 308 D CB -0.287 40.479 40.800 -0.055 0.000 0.967 308 D HN 0.213 nan 8.370 nan 0.000 0.464 309 L N 0.061 121.173 121.223 -0.186 0.000 2.005 309 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 309 L C 2.446 179.224 176.870 -0.152 0.000 1.072 309 L CA 0.475 55.151 54.840 -0.273 0.000 0.744 309 L CB -0.321 41.343 42.059 -0.658 0.000 0.895 309 L HN 0.047 nan 8.230 nan 0.000 0.433 310 L N 0.004 121.135 121.223 -0.152 0.000 1.990 310 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 310 L C 2.813 179.654 176.870 -0.048 0.000 1.072 310 L CA 1.825 56.610 54.840 -0.091 0.000 0.755 310 L CB -0.488 41.365 42.059 -0.344 0.000 0.889 310 L HN 0.136 nan 8.230 nan 0.000 0.432 311 R N -0.756 119.705 120.500 -0.065 0.000 2.083 311 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 311 R C 2.325 178.622 176.300 -0.005 0.000 1.137 311 R CA 1.666 57.754 56.100 -0.020 0.000 0.951 311 R CB -0.480 29.808 30.300 -0.019 0.000 0.851 311 R HN 0.501 nan 8.270 nan 0.000 0.434 312 N N 0.529 119.210 118.700 -0.032 0.000 2.061 312 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 312 N C 1.564 177.072 175.510 -0.004 0.000 1.030 312 N CA 1.991 55.026 53.050 -0.026 0.000 0.856 312 N CB -0.219 38.228 38.487 -0.067 0.000 1.023 312 N HN 0.339 nan 8.380 nan 0.000 0.424 313 A N -0.037 122.758 122.820 -0.042 0.000 1.883 313 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 313 A C 1.345 179.019 177.584 0.149 0.000 1.186 313 A CA 2.128 54.119 52.037 -0.078 0.000 0.624 313 A CB -1.225 17.722 19.000 -0.088 0.000 0.822 313 A HN 0.786 nan 8.150 nan 0.000 0.444 314 G N -2.685 106.188 108.800 0.121 0.000 2.660 314 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 314 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 314 G C 0.750 175.756 174.900 0.178 0.000 1.345 314 G CA 0.708 45.890 45.100 0.136 0.000 0.877 314 G HN 1.354 nan 8.290 nan 0.000 0.549 315 T N -2.199 112.423 114.554 0.113 0.000 3.014 315 T HA 0.403 4.753 4.350 -0.000 0.000 0.263 315 T C 2.493 177.207 174.700 0.023 0.000 1.078 315 T CA 1.756 63.868 62.100 0.020 0.000 1.135 315 T CB -0.146 68.704 68.868 -0.030 0.000 0.895 315 T HN 2.818 nan 8.240 nan 0.000 0.480 316 G N 1.023 109.920 108.800 0.161 0.000 2.225 316 G HA2 0.205 4.165 3.960 -0.000 0.000 0.264 316 G HA3 0.205 4.165 3.960 -0.000 0.000 0.264 316 G C 0.458 175.388 174.900 0.050 0.000 1.060 316 G CA 0.884 46.098 45.100 0.189 0.000 0.833 316 G HN 1.502 nan 8.290 nan 0.000 0.498 317 Q N -1.675 118.129 119.800 0.006 0.000 1.233 317 Q HA -0.226 4.114 4.340 -0.000 0.000 0.411 317 Q C 0.977 176.957 176.000 -0.033 0.000 1.001 317 Q CA 3.120 58.915 55.803 -0.014 0.000 0.547 317 Q CB -1.426 27.307 28.738 -0.008 0.000 4.952 317 Q HN 1.431 nan 8.270 nan 0.000 0.552 318 D N 2.109 122.496 120.400 -0.021 0.000 2.181 318 D HA 0.403 5.043 4.640 -0.000 0.000 0.262 318 D C 0.628 176.923 176.300 -0.008 0.000 1.222 318 D CA 0.961 54.947 54.000 -0.023 0.000 0.993 318 D CB -0.039 40.753 40.800 -0.013 0.000 1.160 318 D HN 1.531 nan 8.370 nan 0.000 0.528 319 N N 0.184 118.884 118.700 -0.000 0.000 2.913 319 N HA -0.216 4.524 4.740 -0.000 0.000 0.291 319 N C 0.074 175.611 175.510 0.045 0.000 1.650 319 N CA -0.037 53.025 53.050 0.020 0.000 1.584 319 N CB -0.216 38.287 38.487 0.027 0.000 0.920 319 N HN 0.219 nan 8.380 nan 0.000 0.548 320 L N 1.645 122.895 121.223 0.044 0.000 2.447 320 L HA -0.080 4.260 4.340 -0.000 0.000 0.225 320 L C 1.947 178.907 176.870 0.149 0.000 1.148 320 L CA 2.235 57.129 54.840 0.089 0.000 0.808 320 L CB -1.995 40.098 42.059 0.057 0.000 0.928 320 L HN 0.877 nan 8.230 nan 0.000 0.448 321 T N -3.123 111.492 114.554 0.101 0.000 4.029 321 T HA 0.003 4.353 4.350 -0.000 0.000 0.226 321 T C 1.203 175.973 174.700 0.118 0.000 0.838 321 T CA -0.215 61.934 62.100 0.082 0.000 0.907 321 T CB -0.862 68.034 68.868 0.046 0.000 1.296 321 T HN 0.456 nan 8.240 nan 0.000 0.711 322 H N -1.050 118.038 119.070 0.030 0.000 2.893 322 H HA 0.299 4.855 4.556 0.000 0.000 0.270 322 H C 0.510 175.879 175.328 0.070 0.000 1.095 322 H CA -0.428 55.654 56.048 0.057 0.000 1.186 322 H CB 0.154 29.946 29.762 0.049 0.000 1.562 322 H HN 0.379 nan 8.280 nan 0.000 0.536 326 L N 0.657 121.787 121.223 -0.155 0.000 2.093 326 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 326 L C 2.137 178.972 176.870 -0.058 0.000 1.085 326 L CA 2.103 56.844 54.840 -0.166 0.000 0.755 326 L CB -0.120 41.759 42.059 -0.301 0.000 0.904 326 L HN 0.338 nan 8.230 nan 0.000 0.435 327 Q N -0.055 119.706 119.800 -0.065 0.000 2.020 327 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 327 Q C 2.063 178.087 176.000 0.040 0.000 0.982 327 Q CA 1.726 57.521 55.803 -0.013 0.000 0.838 327 Q CB 0.068 28.794 28.738 -0.019 0.000 0.899 327 Q HN 0.331 nan 8.270 nan 0.000 0.423 328 E N -0.487 119.729 120.200 0.027 0.000 2.023 328 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 328 E C 2.138 178.747 176.600 0.015 0.000 1.003 328 E CA 1.838 58.259 56.400 0.034 0.000 0.809 328 E CB -0.893 28.845 29.700 0.064 0.000 0.755 328 E HN 0.379 nan 8.360 nan 0.000 0.449 329 T N 1.151 115.669 114.554 -0.059 0.000 2.685 329 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 329 T C 1.512 176.208 174.700 -0.007 0.000 1.034 329 T CA 1.225 63.274 62.100 -0.086 0.000 1.149 329 T CB -0.407 68.344 68.868 -0.194 0.000 0.860 329 T HN 0.059 nan 8.240 nan 0.000 0.449 330 F N 1.386 121.299 119.950 -0.062 0.000 2.802 330 F HA 0.153 4.680 4.527 -0.000 0.000 0.300 330 F C 2.166 177.998 175.800 0.053 0.000 1.168 330 F CA 0.054 58.060 58.000 0.010 0.000 1.433 330 F CB -0.250 38.746 39.000 -0.007 0.000 1.115 330 F HN 0.016 nan 8.300 nan 0.000 0.582 331 R N -0.815 119.767 120.500 0.136 0.000 2.127 331 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 331 R C 1.932 178.270 176.300 0.064 0.000 1.134 331 R CA 1.758 57.916 56.100 0.098 0.000 0.975 331 R CB -0.897 29.436 30.300 0.055 0.000 0.865 331 R HN 0.176 nan 8.270 nan 0.000 0.447 332 T N 0.511 115.066 114.554 0.002 0.000 2.849 332 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 332 T C 0.373 175.034 174.700 -0.064 0.000 1.066 332 T CA 0.758 62.823 62.100 -0.058 0.000 1.130 332 T CB -0.210 68.585 68.868 -0.121 0.000 0.864 332 T HN 0.047 nan 8.240 nan 0.000 0.481 333 F N 3.544 123.416 119.950 -0.131 0.000 2.434 333 F HA 0.319 4.846 4.527 -0.000 0.000 0.358 333 F C -2.311 173.489 175.800 0.000 0.000 1.136 333 F CA -3.524 54.426 58.000 -0.083 0.000 1.157 333 F CB 0.392 39.364 39.000 -0.047 0.000 1.167 333 F HN -0.112 nan 8.300 nan 0.000 0.539 334 P HA -0.143 nan 4.420 nan 0.000 0.251 334 P C -0.984 176.426 177.300 0.183 0.000 1.154 334 P CA 0.650 63.749 63.100 -0.001 0.000 0.805 334 P CB 0.099 31.710 31.700 -0.149 0.000 0.759 335 D N 2.452 122.961 120.400 0.181 0.000 2.518 335 D HA 0.395 5.035 4.640 -0.000 0.000 0.230 335 D C -0.709 175.670 176.300 0.132 0.000 1.138 335 D CA 0.010 54.119 54.000 0.182 0.000 0.964 335 D CB -0.071 40.822 40.800 0.154 0.000 1.011 335 D HN 0.082 nan 8.370 nan 0.000 0.517 336 S N 2.079 117.863 115.700 0.141 0.000 2.608 336 S HA 0.085 4.555 4.470 -0.000 0.000 0.285 336 S C 0.701 175.403 174.600 0.171 0.000 1.108 336 S CA -0.674 57.611 58.200 0.141 0.000 0.858 336 S CB 0.950 64.236 63.200 0.142 0.000 1.077 336 S HN 0.178 nan 8.310 nan 0.000 0.450 337 E N 1.974 122.290 120.200 0.193 0.000 2.023 337 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 337 E C 1.565 178.267 176.600 0.169 0.000 1.003 337 E CA 1.693 58.241 56.400 0.247 0.000 0.809 337 E CB -0.391 29.441 29.700 0.219 0.000 0.755 337 E HN 0.697 nan 8.360 nan 0.000 0.449 338 F N 2.262 122.216 119.950 0.006 0.000 2.026 338 F HA -0.165 4.362 4.527 0.000 0.000 0.296 338 F C 1.392 177.161 175.800 -0.052 0.000 1.133 338 F CA 0.981 58.951 58.000 -0.049 0.000 1.188 338 F CB -0.440 38.545 39.000 -0.026 0.000 0.968 338 F HN -0.117 nan 8.300 nan 0.000 0.476 342 Q N 1.113 120.661 119.800 -0.420 0.000 1.967 342 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 342 Q C 0.819 176.646 176.000 -0.289 0.000 0.985 342 Q CA 1.849 57.383 55.803 -0.448 0.000 0.839 342 Q CB 0.070 28.305 28.738 -0.839 0.000 0.906 342 Q HN 0.405 nan 8.270 nan 0.000 0.423 343 Q N -0.465 119.169 119.800 -0.276 0.000 2.373 343 Q HA 0.114 4.454 4.340 -0.000 0.000 0.206 343 Q C 0.347 176.236 176.000 -0.186 0.000 0.942 343 Q CA 0.310 55.984 55.803 -0.215 0.000 0.953 343 Q CB 0.268 28.870 28.738 -0.227 0.000 1.022 343 Q HN 0.616 nan 8.270 nan 0.000 0.502 344 G N 1.618 110.317 108.800 -0.169 0.000 2.393 344 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.299 344 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.299 344 G C 0.403 175.185 174.900 -0.197 0.000 0.990 344 G CA 0.250 45.258 45.100 -0.154 0.000 1.118 344 G HN 0.431 nan 8.290 nan 0.000 0.513 345 L N -1.171 119.960 121.223 -0.153 0.000 2.416 345 L HA 0.516 4.856 4.340 -0.000 0.000 0.216 345 L C 1.520 178.299 176.870 -0.150 0.000 1.098 345 L CA 0.978 55.721 54.840 -0.162 0.000 0.840 345 L CB 0.016 41.966 42.059 -0.182 0.000 0.981 345 L HN 0.604 nan 8.230 nan 0.000 0.462 346 A N -1.227 121.536 122.820 -0.094 0.000 2.498 346 A HA 0.573 4.893 4.320 -0.000 0.000 0.298 346 A C -2.062 175.415 177.584 -0.179 0.000 1.075 346 A CA -0.522 51.394 52.037 -0.201 0.000 0.714 346 A CB 0.551 19.456 19.000 -0.159 0.000 1.299 346 A HN 0.127 nan 8.150 nan 0.000 0.407 347 W N 0.621 121.860 121.300 -0.101 0.000 2.272 347 W HA 0.603 5.263 4.660 -0.000 0.000 0.318 347 W C -0.653 175.691 176.519 -0.290 0.000 1.255 347 W CA 0.265 57.598 57.345 -0.020 0.000 1.200 347 W CB 0.514 29.973 29.460 -0.001 0.000 1.170 347 W HN 0.456 nan 8.180 nan 0.000 0.549 348 F N 0.603 120.619 119.950 0.109 0.000 2.631 348 F HA 0.514 5.041 4.527 0.000 0.000 0.328 348 F C 0.140 175.852 175.800 -0.146 0.000 1.067 348 F CA -1.934 55.999 58.000 -0.111 0.000 0.969 348 F CB 1.758 40.540 39.000 -0.364 0.000 1.332 348 F HN 0.155 nan 8.300 nan 0.000 0.490 349 R N 1.446 121.954 120.500 0.013 0.000 2.477 349 R HA 0.352 4.692 4.340 -0.000 0.000 0.285 349 R C -1.641 174.676 176.300 0.029 0.000 1.415 349 R CA -0.502 55.619 56.100 0.036 0.000 1.446 349 R CB -0.098 30.242 30.300 0.067 0.000 1.110 349 R HN 0.574 nan 8.270 nan 0.000 0.590 350 Y N 1.973 122.373 120.300 0.166 0.000 2.810 350 Y HA -0.016 4.534 4.550 -0.000 0.000 0.332 350 Y C 0.702 176.656 175.900 0.091 0.000 1.243 350 Y CA 0.612 58.782 58.100 0.117 0.000 1.537 350 Y CB 0.411 38.928 38.460 0.095 0.000 1.265 350 Y HN 0.342 nan 8.280 nan 0.000 0.572 351 R N 1.629 122.260 120.500 0.219 0.000 2.905 351 R HA 0.624 4.964 4.340 -0.000 0.000 0.260 351 R C -1.242 175.130 176.300 0.119 0.000 1.086 351 R CA -1.177 55.008 56.100 0.142 0.000 0.978 351 R CB 1.378 31.741 30.300 0.105 0.000 1.215 351 R HN 0.505 nan 8.270 nan 0.000 0.480 352 L N 0.776 122.051 121.223 0.086 0.000 2.395 352 L HA 0.309 4.649 4.340 -0.000 0.000 0.269 352 L C 0.009 176.915 176.870 0.060 0.000 1.133 352 L CA -0.142 54.738 54.840 0.067 0.000 0.812 352 L CB 1.310 43.400 42.059 0.052 0.000 1.125 352 L HN 0.593 nan 8.230 nan 0.000 0.452 353 T N 3.263 117.848 114.554 0.051 0.000 2.889 353 T HA 0.149 4.499 4.350 -0.000 0.000 0.291 353 T C -1.419 173.302 174.700 0.035 0.000 0.995 353 T CA -1.092 61.034 62.100 0.044 0.000 1.092 353 T CB 1.436 70.327 68.868 0.038 0.000 0.954 353 T HN 0.509 nan 8.240 nan 0.000 0.506 354 P HA -0.162 nan 4.420 nan 0.000 0.216 354 P C 1.551 178.865 177.300 0.023 0.000 1.150 354 P CA 1.261 64.377 63.100 0.027 0.000 0.837 354 P CB 0.126 31.842 31.700 0.025 0.000 0.786 355 S N -0.265 115.448 115.700 0.022 0.000 2.371 355 S HA 0.052 4.522 4.470 -0.000 0.000 0.221 355 S C 2.191 176.801 174.600 0.018 0.000 1.036 355 S CA 0.861 59.072 58.200 0.018 0.000 0.965 355 S CB -1.823 61.386 63.200 0.016 0.000 0.845 355 S HN 0.207 nan 8.310 nan 0.000 0.475 356 G N 1.990 110.803 108.800 0.021 0.000 3.375 356 G HA2 0.253 4.213 3.960 -0.000 0.000 0.247 356 G HA3 0.253 4.213 3.960 -0.000 0.000 0.247 356 G C 0.161 175.074 174.900 0.022 0.000 1.343 356 G CA -0.207 44.905 45.100 0.020 0.000 1.368 356 G HN 0.346 nan 8.290 nan 0.000 0.549 383 I N 1.562 122.056 120.570 -0.127 0.000 2.421 383 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 383 I C 0.707 176.810 176.117 -0.023 0.000 1.089 383 I CA 0.093 61.389 61.300 -0.008 0.000 1.354 383 I CB 0.683 38.740 38.000 0.095 0.000 1.413 383 I HN 0.290 nan 8.210 nan 0.000 0.513 384 T N 6.080 120.639 114.554 0.008 0.000 2.867 384 T HA -0.062 4.288 4.350 -0.000 0.000 0.297 384 T C -0.096 174.648 174.700 0.073 0.000 0.989 384 T CA 0.121 62.231 62.100 0.016 0.000 1.159 384 T CB -0.137 68.740 68.868 0.015 0.000 0.928 384 T HN 0.239 nan 8.240 nan 0.000 0.538 385 Y N 3.187 123.418 120.300 -0.115 0.000 2.712 385 Y HA 0.016 4.566 4.550 -0.000 0.000 0.333 385 Y C 1.286 177.173 175.900 -0.021 0.000 1.225 385 Y CA -0.091 57.936 58.100 -0.123 0.000 1.499 385 Y CB 0.479 38.828 38.460 -0.185 0.000 1.288 385 Y HN 0.662 nan 8.280 nan 0.000 0.575 386 E N 2.404 122.405 120.200 -0.331 0.000 2.485 386 E HA 0.064 4.414 4.350 -0.000 0.000 0.213 386 E C -0.260 175.983 176.600 -0.595 0.000 0.923 386 E CA 0.197 56.391 56.400 -0.343 0.000 1.054 386 E CB 0.394 30.019 29.700 -0.126 0.000 1.077 386 E HN 0.715 nan 8.360 nan 0.000 0.509 387 D N -0.092 119.702 120.400 -1.010 0.000 2.496 387 D HA 0.366 5.006 4.640 -0.000 0.000 0.283 387 D C -0.231 175.701 176.300 -0.614 0.000 1.214 387 D CA -0.172 53.487 54.000 -0.569 0.000 1.089 387 D CB 0.456 41.141 40.800 -0.192 0.000 1.141 387 D HN -0.218 nan 8.370 nan 0.000 0.580 388 F N -0.584 119.403 119.950 0.061 0.000 2.575 388 F HA 0.415 4.942 4.527 0.000 0.000 0.330 388 F C 0.171 176.228 175.800 0.428 0.000 1.056 388 F CA -1.034 57.059 58.000 0.155 0.000 0.964 388 F CB 0.584 39.492 39.000 -0.153 0.000 1.258 388 F HN -0.047 nan 8.300 nan 0.000 0.484 389 L N 4.156 125.629 121.223 0.416 0.000 2.525 389 L HA 0.106 4.446 4.340 -0.000 0.000 0.278 389 L C -1.731 175.370 176.870 0.385 0.000 1.218 389 L CA -1.458 53.562 54.840 0.299 0.000 0.878 389 L CB -0.080 42.084 42.059 0.175 0.000 1.127 389 L HN 0.359 nan 8.230 nan 0.000 0.492 390 P HA 0.020 nan 4.420 nan 0.000 0.271 390 P C -0.659 176.795 177.300 0.256 0.000 1.244 390 P CA -0.269 63.008 63.100 0.295 0.000 0.793 390 P CB 1.221 33.072 31.700 0.252 0.000 0.984 391 V N 0.236 120.271 119.914 0.203 0.000 2.617 391 V HA 0.289 4.409 4.120 -0.000 0.000 0.298 391 V C 0.267 176.432 176.094 0.117 0.000 1.048 391 V CA -0.228 62.162 62.300 0.150 0.000 0.964 391 V CB 1.302 33.199 31.823 0.124 0.000 1.004 391 V HN 0.677 nan 8.190 nan 0.000 0.466 415 R N 1.932 122.294 120.500 -0.230 0.000 2.148 415 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 415 R C 1.756 177.826 176.300 -0.383 0.000 1.120 415 R CA 2.128 57.792 56.100 -0.727 0.000 0.902 415 R CB -1.041 28.962 30.300 -0.495 0.000 0.839 415 R HN 0.517 nan 8.270 nan 0.000 0.431 416 E N -0.100 119.981 120.200 -0.197 0.000 2.130 416 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 416 E C 1.756 178.309 176.600 -0.079 0.000 0.998 416 E CA 1.340 57.672 56.400 -0.114 0.000 0.806 416 E CB -0.164 29.494 29.700 -0.069 0.000 0.738 416 E HN 0.450 nan 8.360 nan 0.000 0.459 417 A N 0.229 123.020 122.820 -0.048 0.000 2.076 417 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 417 A C 1.860 179.417 177.584 -0.046 0.000 1.160 417 A CA 0.988 53.023 52.037 -0.002 0.000 0.653 417 A CB -0.504 18.551 19.000 0.091 0.000 0.801 417 A HN 0.289 nan 8.150 nan 0.000 0.455 418 F N 0.232 120.005 119.950 -0.294 0.000 2.317 418 F HA 0.071 4.598 4.527 -0.000 0.000 0.290 418 F C 2.136 177.814 175.800 -0.204 0.000 1.075 418 F CA 1.227 59.017 58.000 -0.350 0.000 1.380 418 F CB -0.016 38.713 39.000 -0.452 0.000 1.093 418 F HN 0.272 nan 8.300 nan 0.000 0.524 419 E N -0.172 120.012 120.200 -0.027 0.000 2.209 419 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 419 E C 1.898 178.433 176.600 -0.109 0.000 0.993 419 E CA 1.322 57.690 56.400 -0.053 0.000 0.819 419 E CB -0.211 29.459 29.700 -0.050 0.000 0.745 419 E HN 0.580 nan 8.360 nan 0.000 0.477 420 Q N 0.202 119.931 119.800 -0.118 0.000 2.226 420 Q HA 0.052 4.392 4.340 -0.000 0.000 0.199 420 Q C 1.927 177.844 176.000 -0.140 0.000 0.945 420 Q CA 0.691 56.432 55.803 -0.102 0.000 0.861 420 Q CB 0.065 28.761 28.738 -0.071 0.000 0.953 420 Q HN 0.187 nan 8.270 nan 0.000 0.490 421 A N 0.417 123.120 122.820 -0.196 0.000 2.248 421 A HA -0.061 4.259 4.320 -0.000 0.000 0.210 421 A C 1.600 178.995 177.584 -0.315 0.000 1.174 421 A CA 0.696 52.597 52.037 -0.226 0.000 0.750 421 A CB -0.190 18.669 19.000 -0.234 0.000 0.780 421 A HN 0.463 nan 8.150 nan 0.000 0.478 422 L N -2.776 118.253 121.223 -0.322 0.000 2.577 422 L HA 0.451 4.791 4.340 -0.000 0.000 0.225 422 L C 1.441 178.248 176.870 -0.106 0.000 1.053 422 L CA 1.737 56.419 54.840 -0.263 0.000 0.866 422 L CB 0.120 41.997 42.059 -0.305 0.000 1.132 422 L HN 0.618 nan 8.230 nan 0.000 0.486 423 G N -0.566 108.177 108.800 -0.096 0.000 2.157 423 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.239 423 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.239 423 G C 0.331 175.213 174.900 -0.030 0.000 0.982 423 G CA 0.347 45.414 45.100 -0.055 0.000 0.650 423 G HN 1.042 nan 8.290 nan 0.000 0.527 424 C N -3.111 116.171 119.300 -0.030 0.000 3.253 424 C HA 0.766 5.226 4.460 -0.000 0.000 0.342 424 C C -2.882 172.098 174.990 -0.017 0.000 1.306 424 C CA -1.315 57.695 59.018 -0.013 0.000 1.207 424 C CB 1.228 28.978 27.740 0.017 0.000 1.479 424 C HN 0.171 nan 8.230 nan 0.000 0.469 425 P HA 0.392 nan 4.420 nan 0.000 0.277 425 P C -0.157 177.130 177.300 -0.022 0.000 1.240 425 P CA -0.237 62.847 63.100 -0.026 0.000 0.798 425 P CB 0.706 32.385 31.700 -0.035 0.000 0.979 426 V N 1.016 120.916 119.914 -0.023 0.000 2.607 426 V HA 0.323 4.443 4.120 -0.000 0.000 0.289 426 V C 0.221 176.276 176.094 -0.064 0.000 1.053 426 V CA -0.679 61.598 62.300 -0.038 0.000 0.996 426 V CB -0.032 31.777 31.823 -0.023 0.000 0.995 426 V HN 0.291 nan 8.190 nan 0.000 0.476 427 L N 2.576 123.747 121.223 -0.087 0.000 2.473 427 L HA 0.244 4.584 4.340 -0.000 0.000 0.265 427 L C 0.750 177.560 176.870 -0.100 0.000 1.243 427 L CA 0.299 55.077 54.840 -0.104 0.000 0.822 427 L CB 0.189 42.171 42.059 -0.129 0.000 1.101 427 L HN 0.818 nan 8.230 nan 0.000 0.507 428 D N 0.363 120.704 120.400 -0.097 0.000 2.477 428 D HA 0.083 4.723 4.640 -0.000 0.000 0.239 428 D C 0.920 177.155 176.300 -0.108 0.000 1.102 428 D CA -0.252 53.711 54.000 -0.062 0.000 0.901 428 D CB 0.874 41.678 40.800 0.008 0.000 1.026 428 D HN 0.662 nan 8.370 nan 0.000 0.515 429 E N 1.908 121.996 120.200 -0.186 0.000 2.170 429 E HA -0.339 4.011 4.350 -0.000 0.000 0.229 429 E C 1.257 177.770 176.600 -0.144 0.000 1.074 429 E CA 1.542 57.779 56.400 -0.272 0.000 0.930 429 E CB -0.631 28.918 29.700 -0.252 0.000 0.806 429 E HN 0.366 nan 8.360 nan 0.000 0.478 430 F N 1.515 121.587 119.950 0.203 0.000 2.087 430 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 430 F C 2.923 178.722 175.800 -0.003 0.000 1.100 430 F CA 1.958 60.128 58.000 0.283 0.000 1.226 430 F CB -0.963 38.228 39.000 0.319 0.000 0.983 430 F HN 0.139 nan 8.300 nan 0.000 0.479 431 Q N 0.284 120.169 119.800 0.142 0.000 2.096 431 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 431 Q C 2.284 178.180 176.000 -0.173 0.000 0.982 431 Q CA 1.518 57.314 55.803 -0.012 0.000 0.850 431 Q CB -0.292 28.444 28.738 -0.004 0.000 0.901 431 Q HN 0.453 nan 8.270 nan 0.000 0.422 432 L N -0.542 120.526 121.223 -0.259 0.000 2.083 432 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 432 L C 2.129 178.727 176.870 -0.454 0.000 1.083 432 L CA 1.019 55.641 54.840 -0.364 0.000 0.752 432 L CB -0.427 41.355 42.059 -0.461 0.000 0.899 432 L HN 0.304 nan 8.230 nan 0.000 0.433 433 Y N -0.295 119.724 120.300 -0.468 0.000 2.242 433 Y HA -0.251 4.299 4.550 -0.000 0.000 0.291 433 Y C 2.788 178.076 175.900 -1.020 0.000 1.137 433 Y CA 1.206 58.843 58.100 -0.771 0.000 1.181 433 Y CB -0.535 37.240 38.460 -1.143 0.000 0.989 433 Y HN 0.215 nan 8.280 nan 0.000 0.527 434 Q N 0.648 119.824 119.800 -1.039 0.000 2.020 434 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 434 Q C 1.896 177.769 176.000 -0.212 0.000 0.982 434 Q CA 1.985 57.362 55.803 -0.710 0.000 0.838 434 Q CB -0.075 28.470 28.738 -0.321 0.000 0.899 434 Q HN 0.564 nan 8.270 nan 0.000 0.423 435 E N 0.337 120.430 120.200 -0.178 0.000 2.114 435 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 435 E C 1.946 178.513 176.600 -0.055 0.000 1.008 435 E CA 1.089 57.438 56.400 -0.085 0.000 0.810 435 E CB -0.289 29.351 29.700 -0.101 0.000 0.739 435 E HN 0.475 nan 8.360 nan 0.000 0.456 436 A N 1.665 124.429 122.820 -0.094 0.000 1.865 436 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 436 A C 2.112 179.724 177.584 0.046 0.000 1.191 436 A CA 1.882 53.901 52.037 -0.029 0.000 0.623 436 A CB -0.668 18.310 19.000 -0.036 0.000 0.826 436 A HN 0.306 nan 8.150 nan 0.000 0.444 437 E N 0.162 120.408 120.200 0.078 0.000 2.171 437 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 437 E C 0.773 177.501 176.600 0.212 0.000 0.997 437 E CA 1.103 57.633 56.400 0.216 0.000 0.810 437 E CB -0.032 29.902 29.700 0.390 0.000 0.738 437 E HN 0.794 nan 8.360 nan 0.000 0.467 438 E N 0.000 120.282 120.200 0.136 0.000 2.725 438 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 438 E CA 0.000 56.470 56.400 0.117 0.000 0.976 438 E CB 0.000 29.748 29.700 0.080 0.000 0.812 438 E HN 0.000 nan 8.360 nan 0.000 0.440