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 2c8c_1_A DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGAL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGTAI 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.483 175.510 -0.044 0.000 1.280 44 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 44 N CB 0.000 38.416 38.487 -0.119 0.000 1.341 45 T N 0.994 115.443 114.554 -0.175 0.000 2.937 45 T HA 0.632 4.982 4.350 -0.000 0.000 0.297 45 T C -1.961 172.586 174.700 -0.255 0.000 0.991 45 T CA -0.169 61.867 62.100 -0.107 0.000 0.990 45 T CB 0.785 69.602 68.868 -0.084 0.000 0.991 45 T HN 0.452 nan 8.240 nan 0.000 0.440 46 Y N 2.074 122.343 120.300 -0.052 0.000 2.326 46 Y HA 0.436 4.986 4.550 -0.000 0.000 0.337 46 Y C 0.771 176.601 175.900 -0.116 0.000 1.023 46 Y CA -1.030 57.027 58.100 -0.071 0.000 1.143 46 Y CB 1.082 39.506 38.460 -0.059 0.000 1.183 46 Y HN 0.536 nan 8.280 nan 0.000 0.485 47 Q N 3.146 122.892 119.800 -0.089 0.000 2.255 47 Q HA 0.004 4.344 4.340 -0.000 0.000 0.280 47 Q C -0.759 175.094 176.000 -0.245 0.000 1.068 47 Q CA 0.405 56.059 55.803 -0.249 0.000 0.911 47 Q CB 0.334 28.811 28.738 -0.436 0.000 1.157 47 Q HN 0.675 nan 8.270 nan 0.000 0.380 48 E N 4.609 124.688 120.200 -0.201 0.000 2.102 48 E HA 0.214 4.564 4.350 -0.000 0.000 0.263 48 E C -1.093 175.419 176.600 -0.146 0.000 0.894 48 E CA -0.721 55.643 56.400 -0.061 0.000 0.746 48 E CB 0.491 30.234 29.700 0.071 0.000 1.129 48 E HN 0.565 nan 8.360 nan 0.000 0.416 49 F N 1.995 121.940 119.950 -0.008 0.000 2.538 49 F HA 0.003 4.529 4.527 -0.000 0.000 0.371 49 F C 1.919 177.699 175.800 -0.034 0.000 1.087 49 F CA 0.551 58.522 58.000 -0.049 0.000 1.250 49 F CB 1.135 40.092 39.000 -0.071 0.000 1.110 49 F HN 0.475 nan 8.300 nan 0.000 0.570 50 T N -1.642 113.006 114.554 0.157 0.000 2.985 50 T HA 0.134 4.484 4.350 -0.000 0.000 0.254 50 T C 0.292 175.026 174.700 0.055 0.000 1.021 50 T CA -0.221 61.919 62.100 0.067 0.000 0.957 50 T CB -0.017 68.872 68.868 0.034 0.000 1.047 50 T HN 0.458 nan 8.240 nan 0.000 0.511 51 N N 0.327 119.080 118.700 0.089 0.000 2.295 51 N HA 0.390 5.129 4.740 -0.000 0.000 0.293 51 N C 0.441 175.969 175.510 0.030 0.000 1.040 51 N CA -0.483 52.598 53.050 0.051 0.000 0.840 51 N CB 2.069 40.591 38.487 0.059 0.000 1.468 51 N HN 0.056 nan 8.380 nan 0.000 0.478 52 I N 1.389 121.963 120.570 0.007 0.000 2.252 52 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 52 I C 1.097 177.204 176.117 -0.017 0.000 1.102 52 I CA 0.909 62.204 61.300 -0.008 0.000 1.385 52 I CB 0.094 38.093 38.000 -0.001 0.000 1.064 52 I HN 0.532 nan 8.210 nan 0.000 0.414 53 D N 0.273 120.672 120.400 -0.001 0.000 2.264 53 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 53 D C 2.135 178.432 176.300 -0.004 0.000 0.966 53 D CA 0.966 54.967 54.000 0.002 0.000 0.864 53 D CB -0.015 40.792 40.800 0.012 0.000 0.933 53 D HN 0.466 nan 8.370 nan 0.000 0.499 54 Q N 0.198 119.999 119.800 0.001 0.000 2.033 54 Q HA 0.024 4.364 4.340 -0.000 0.000 0.196 54 Q C 2.284 178.198 176.000 -0.144 0.000 0.970 54 Q CA 0.955 56.770 55.803 0.021 0.000 0.828 54 Q CB -0.017 28.799 28.738 0.129 0.000 0.895 54 Q HN 0.160 nan 8.270 nan 0.000 0.440 55 A N 1.587 124.171 122.820 -0.393 0.000 1.892 55 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 55 A C 1.986 179.323 177.584 -0.412 0.000 1.188 55 A CA 2.022 53.503 52.037 -0.927 0.000 0.631 55 A CB -0.536 18.084 19.000 -0.633 0.000 0.822 55 A HN 0.213 nan 8.150 nan 0.000 0.447 56 K N -0.551 119.745 120.400 -0.174 0.000 2.020 56 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 56 K C 2.162 178.714 176.600 -0.081 0.000 1.050 56 K CA 1.737 57.993 56.287 -0.052 0.000 0.929 56 K CB -0.398 32.106 32.500 0.007 0.000 0.714 56 K HN 0.420 nan 8.250 nan 0.000 0.443 57 A N -0.196 122.595 122.820 -0.049 0.000 1.898 57 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 57 A C 1.999 179.568 177.584 -0.026 0.000 1.181 57 A CA 1.522 53.548 52.037 -0.019 0.000 0.620 57 A CB -1.084 17.929 19.000 0.022 0.000 0.819 57 A HN 0.713 nan 8.150 nan 0.000 0.442 58 W N 0.734 121.904 121.300 -0.217 0.000 2.355 58 W HA -0.079 4.581 4.660 0.000 0.000 0.309 58 W C 2.212 178.553 176.519 -0.297 0.000 1.206 58 W CA 2.188 59.428 57.345 -0.176 0.000 1.284 58 W CB -0.532 28.866 29.460 -0.104 0.000 1.145 58 W HN 0.257 nan 8.180 nan 0.000 0.502 59 G N -0.003 108.604 108.800 -0.323 0.000 2.440 59 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.218 59 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.218 59 G C 1.296 175.762 174.900 -0.723 0.000 1.154 59 G CA 1.333 45.780 45.100 -1.088 0.000 0.767 59 G HN 0.454 nan 8.290 nan 0.000 0.552 60 N N 0.523 119.020 118.700 -0.339 0.000 2.188 60 N HA -0.001 4.739 4.740 -0.000 0.000 0.184 60 N C 2.550 177.974 175.510 -0.144 0.000 1.018 60 N CA 0.668 53.681 53.050 -0.062 0.000 0.858 60 N CB -0.113 38.375 38.487 0.001 0.000 0.989 60 N HN 0.343 nan 8.380 nan 0.000 0.426 61 A N 0.944 123.611 122.820 -0.255 0.000 1.933 61 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 61 A C 2.077 179.412 177.584 -0.414 0.000 1.175 61 A CA 1.188 53.051 52.037 -0.289 0.000 0.628 61 A CB -0.239 18.591 19.000 -0.283 0.000 0.814 61 A HN 0.217 nan 8.150 nan 0.000 0.444 62 Q N -1.740 117.697 119.800 -0.604 0.000 2.119 62 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 62 Q C 1.898 177.301 176.000 -0.994 0.000 0.972 62 Q CA 1.627 56.994 55.803 -0.728 0.000 0.847 62 Q CB -0.634 27.660 28.738 -0.739 0.000 0.903 62 Q HN 0.864 nan 8.270 nan 0.000 0.433 63 Y N 1.850 121.714 120.300 -0.727 0.000 2.200 63 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 63 Y C 2.025 177.673 175.900 -0.420 0.000 1.137 63 Y CA 1.435 59.161 58.100 -0.623 0.000 1.163 63 Y CB 0.042 38.437 38.460 -0.109 0.000 0.988 63 Y HN -0.034 nan 8.280 nan 0.000 0.518 64 K N 0.366 120.545 120.400 -0.368 0.000 2.089 64 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 64 K C 2.051 178.445 176.600 -0.343 0.000 1.048 64 K CA 2.196 58.296 56.287 -0.312 0.000 0.926 64 K CB -0.149 32.249 32.500 -0.169 0.000 0.714 64 K HN 0.290 nan 8.250 nan 0.000 0.448 65 K N -0.396 119.784 120.400 -0.367 0.000 2.148 65 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 65 K C 2.009 178.528 176.600 -0.136 0.000 1.050 65 K CA 1.157 57.303 56.287 -0.235 0.000 0.942 65 K CB -0.144 32.236 32.500 -0.199 0.000 0.724 65 K HN 0.149 nan 8.250 nan 0.000 0.446 66 Y N 0.843 121.007 120.300 -0.226 0.000 2.256 66 Y HA -0.086 4.464 4.550 -0.000 0.000 0.288 66 Y C 1.640 177.430 175.900 -0.184 0.000 1.155 66 Y CA 0.836 58.819 58.100 -0.195 0.000 1.203 66 Y CB -1.265 37.063 38.460 -0.219 0.000 0.980 66 Y HN 0.243 nan 8.280 nan 0.000 0.530 67 G N 1.214 109.966 108.800 -0.080 0.000 2.386 67 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.295 67 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.295 67 G C -0.068 174.801 174.900 -0.051 0.000 0.979 67 G CA 0.099 45.151 45.100 -0.081 0.000 1.193 67 G HN 0.320 nan 8.290 nan 0.000 0.508 68 L N 0.909 122.098 121.223 -0.057 0.000 2.416 68 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 68 L C 1.586 178.443 176.870 -0.021 0.000 1.161 68 L CA 0.018 54.840 54.840 -0.031 0.000 0.845 68 L CB 0.811 42.872 42.059 0.003 0.000 1.119 68 L HN 0.610 nan 8.230 nan 0.000 0.464 69 S N 2.359 118.046 115.700 -0.022 0.000 2.568 69 S HA -0.023 4.447 4.470 -0.000 0.000 0.282 69 S C 1.043 175.642 174.600 -0.002 0.000 1.338 69 S CA -0.449 57.743 58.200 -0.013 0.000 1.045 69 S CB 0.901 64.093 63.200 -0.014 0.000 0.873 69 S HN 0.796 nan 8.310 nan 0.000 0.516 70 K N 1.407 121.809 120.400 0.002 0.000 2.218 70 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 70 K C 1.977 178.582 176.600 0.008 0.000 1.046 70 K CA 1.738 58.031 56.287 0.009 0.000 0.933 70 K CB -0.518 31.986 32.500 0.007 0.000 0.728 70 K HN 0.608 nan 8.250 nan 0.000 0.454 71 S N 0.406 116.107 115.700 0.003 0.000 2.395 71 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 71 S C 1.484 176.083 174.600 -0.003 0.000 1.027 71 S CA 0.838 59.039 58.200 0.002 0.000 0.965 71 S CB -0.004 63.197 63.200 0.002 0.000 0.812 71 S HN 0.399 nan 8.310 nan 0.000 0.482 72 E N 0.741 120.934 120.200 -0.013 0.000 2.072 72 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 72 E C 2.108 178.695 176.600 -0.021 0.000 0.985 72 E CA 1.000 57.380 56.400 -0.033 0.000 0.801 72 E CB 0.002 29.670 29.700 -0.053 0.000 0.750 72 E HN 0.387 nan 8.360 nan 0.000 0.452 73 K N 0.789 121.193 120.400 0.008 0.000 2.057 73 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 73 K C 1.966 178.577 176.600 0.018 0.000 1.049 73 K CA 1.334 57.641 56.287 0.033 0.000 0.931 73 K CB -0.005 32.531 32.500 0.060 0.000 0.714 73 K HN 0.122 nan 8.250 nan 0.000 0.440 74 E N 0.133 120.341 120.200 0.013 0.000 2.204 74 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 74 E C 1.841 178.451 176.600 0.016 0.000 0.989 74 E CA 0.787 57.194 56.400 0.012 0.000 0.824 74 E CB 0.034 29.741 29.700 0.012 0.000 0.756 74 E HN 0.324 nan 8.360 nan 0.000 0.477 75 A N 0.750 123.576 122.820 0.009 0.000 1.970 75 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 75 A C 2.071 179.665 177.584 0.017 0.000 1.170 75 A CA 0.611 52.655 52.037 0.012 0.000 0.645 75 A CB -0.199 18.797 19.000 -0.008 0.000 0.816 75 A HN 0.097 nan 8.150 nan 0.000 0.447 76 I N -0.822 119.744 120.570 -0.006 0.000 2.277 76 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 76 I C 2.325 178.486 176.117 0.074 0.000 1.094 76 I CA 0.666 61.972 61.300 0.010 0.000 1.393 76 I CB -0.237 37.740 38.000 -0.038 0.000 1.078 76 I HN 0.115 nan 8.210 nan 0.000 0.417 77 V N 0.296 120.231 119.914 0.035 0.000 2.278 77 V HA -0.374 3.746 4.120 -0.000 0.000 0.251 77 V C 2.648 178.764 176.094 0.036 0.000 1.062 77 V CA 2.484 64.795 62.300 0.019 0.000 1.038 77 V CB -0.668 31.151 31.823 -0.006 0.000 0.646 77 V HN 0.524 nan 8.190 nan 0.000 0.447 78 S N -1.538 114.191 115.700 0.049 0.000 2.402 78 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 78 S C 1.963 176.609 174.600 0.077 0.000 1.021 78 S CA 1.652 59.884 58.200 0.052 0.000 0.974 78 S CB -0.468 62.763 63.200 0.052 0.000 0.800 78 S HN 0.719 nan 8.310 nan 0.000 0.484 79 Y N 2.451 122.749 120.300 -0.003 0.000 2.242 79 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 79 Y C 2.579 178.503 175.900 0.039 0.000 1.137 79 Y CA 2.106 60.204 58.100 -0.004 0.000 1.181 79 Y CB -0.774 37.638 38.460 -0.080 0.000 0.989 79 Y HN 0.490 nan 8.280 nan 0.000 0.527 80 T N -2.283 112.259 114.554 -0.020 0.000 2.951 80 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 80 T C 1.557 176.303 174.700 0.076 0.000 1.073 80 T CA 1.343 63.428 62.100 -0.026 0.000 1.134 80 T CB -0.281 68.672 68.868 0.141 0.000 0.884 80 T HN 0.322 nan 8.240 nan 0.000 0.479 81 K N 1.589 122.036 120.400 0.078 0.000 2.366 81 K HA 0.101 4.421 4.320 -0.000 0.000 0.198 81 K C 1.069 177.696 176.600 0.044 0.000 1.044 81 K CA 0.976 57.348 56.287 0.142 0.000 0.973 81 K CB 0.241 32.778 32.500 0.062 0.000 0.767 81 K HN 0.555 nan 8.250 nan 0.000 0.475 82 S N -1.538 114.120 115.700 -0.070 0.000 3.041 82 S HA 0.354 4.824 4.470 -0.000 0.000 0.250 82 S C 0.926 175.432 174.600 -0.157 0.000 0.898 82 S CA -0.279 57.876 58.200 -0.074 0.000 1.100 82 S CB 0.893 64.085 63.200 -0.014 0.000 1.149 82 S HN 0.154 nan 8.310 nan 0.000 0.540 83 A N 2.757 125.364 122.820 -0.355 0.000 1.902 83 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 83 A C 2.352 179.876 177.584 -0.100 0.000 1.181 83 A CA 2.056 53.792 52.037 -0.500 0.000 0.623 83 A CB -1.036 17.527 19.000 -0.728 0.000 0.818 83 A HN 0.987 nan 8.150 nan 0.000 0.443 84 S N -0.397 115.264 115.700 -0.065 0.000 2.414 84 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 84 S C 1.749 176.364 174.600 0.025 0.000 1.022 84 S CA 1.249 59.453 58.200 0.007 0.000 0.958 84 S CB -0.211 62.989 63.200 0.001 0.000 0.797 84 S HN 0.569 nan 8.310 nan 0.000 0.493 85 E N 2.029 122.231 120.200 0.003 0.000 2.077 85 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 85 E C 1.708 178.315 176.600 0.012 0.000 0.989 85 E CA 1.535 57.934 56.400 -0.001 0.000 0.800 85 E CB -0.562 29.130 29.700 -0.014 0.000 0.746 85 E HN 0.688 nan 8.360 nan 0.000 0.452 86 I N 0.367 120.978 120.570 0.069 0.000 2.235 86 I HA -0.172 3.998 4.170 -0.000 0.000 0.241 86 I C 1.915 178.158 176.117 0.211 0.000 1.085 86 I CA 0.797 62.186 61.300 0.148 0.000 1.378 86 I CB -0.390 37.779 38.000 0.282 0.000 1.076 86 I HN 0.097 nan 8.210 nan 0.000 0.415 87 N N 1.214 120.069 118.700 0.258 0.000 2.272 87 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 87 N C 1.764 177.376 175.510 0.170 0.000 1.014 87 N CA 1.523 54.726 53.050 0.256 0.000 0.870 87 N CB -0.484 38.166 38.487 0.273 0.000 0.975 87 N HN 0.456 nan 8.380 nan 0.000 0.433 88 G N 1.035 109.904 108.800 0.114 0.000 2.411 88 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.213 88 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.213 88 G C 1.549 176.483 174.900 0.056 0.000 1.166 88 G CA 0.208 45.356 45.100 0.080 0.000 0.802 88 G HN 0.222 nan 8.290 nan 0.000 0.533 89 K N 0.139 120.540 120.400 0.002 0.000 2.074 89 K HA -0.029 4.291 4.320 -0.000 0.000 0.209 89 K C 2.482 179.177 176.600 0.159 0.000 1.048 89 K CA 0.828 57.083 56.287 -0.054 0.000 0.926 89 K CB -0.390 31.854 32.500 -0.427 0.000 0.713 89 K HN 0.276 nan 8.250 nan 0.000 0.444 90 L N 0.626 121.989 121.223 0.233 0.000 2.046 90 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 90 L C 2.646 179.599 176.870 0.140 0.000 1.077 90 L CA 1.352 56.354 54.840 0.271 0.000 0.747 90 L CB -0.326 41.877 42.059 0.241 0.000 0.896 90 L HN 0.160 nan 8.230 nan 0.000 0.432 91 R N -0.477 120.109 120.500 0.144 0.000 2.081 91 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 91 R C 2.281 178.590 176.300 0.015 0.000 1.131 91 R CA 1.699 57.876 56.100 0.128 0.000 0.960 91 R CB -0.333 30.060 30.300 0.155 0.000 0.856 91 R HN 0.490 nan 8.270 nan 0.000 0.436 92 Q N 0.618 120.440 119.800 0.036 0.000 2.123 92 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 92 Q C 0.570 176.566 176.000 -0.008 0.000 0.966 92 Q CA 1.109 56.923 55.803 0.018 0.000 0.845 92 Q CB 0.246 29.003 28.738 0.033 0.000 0.907 92 Q HN 0.245 nan 8.270 nan 0.000 0.439 93 N N 1.207 119.917 118.700 0.017 0.000 2.327 93 N HA 0.069 4.809 4.740 -0.000 0.000 0.231 93 N C -0.756 174.655 175.510 -0.166 0.000 1.130 93 N CA 0.072 53.117 53.050 -0.008 0.000 0.845 93 N CB 0.507 39.074 38.487 0.134 0.000 1.073 93 N HN 0.227 nan 8.380 nan 0.000 0.496 94 K N 0.136 120.304 120.400 -0.386 0.000 3.139 94 K HA -0.287 4.032 4.320 -0.000 0.000 0.261 94 K C 1.031 177.203 176.600 -0.714 0.000 0.895 94 K CA 0.552 56.252 56.287 -0.979 0.000 0.664 94 K CB -1.371 30.721 32.500 -0.680 0.000 1.388 94 K HN 0.555 nan 8.250 nan 0.000 0.472 95 G N -1.729 106.880 108.800 -0.318 0.000 2.339 95 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.209 95 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.209 95 G C 0.186 175.040 174.900 -0.077 0.000 1.015 95 G CA -0.228 44.865 45.100 -0.011 0.000 0.635 95 G HN 0.203 nan 8.290 nan 0.000 0.499 96 V N 2.963 122.796 119.914 -0.135 0.000 2.572 96 V HA 0.424 4.544 4.120 -0.000 0.000 0.291 96 V C 1.561 177.392 176.094 -0.438 0.000 1.039 96 V CA 0.878 63.060 62.300 -0.197 0.000 1.055 96 V CB 1.130 32.874 31.823 -0.131 0.000 0.969 96 V HN 0.736 nan 8.190 nan 0.000 0.482 97 I N 0.443 120.685 120.570 -0.547 0.000 3.856 97 I HA 0.358 4.528 4.170 -0.000 0.000 0.330 97 I C 0.902 176.669 176.117 -0.583 0.000 1.546 97 I CA -0.112 60.547 61.300 -1.068 0.000 1.132 97 I CB -0.008 37.509 38.000 -0.804 0.000 1.157 97 I HN 0.447 nan 8.210 nan 0.000 0.440 98 N N 2.374 120.896 118.700 -0.298 0.000 2.250 98 N HA 0.015 4.755 4.740 -0.000 0.000 0.181 98 N C 2.049 177.547 175.510 -0.021 0.000 1.017 98 N CA 1.518 54.499 53.050 -0.116 0.000 0.866 98 N CB -0.336 38.107 38.487 -0.074 0.000 0.985 98 N HN 0.509 nan 8.380 nan 0.000 0.429 99 G N 0.393 109.209 108.800 0.027 0.000 2.448 99 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 99 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 99 G C 0.150 175.222 174.900 0.286 0.000 1.127 99 G CA 0.207 45.400 45.100 0.155 0.000 0.766 99 G HN 0.075 nan 8.290 nan 0.000 0.552 100 F N 1.532 121.494 119.950 0.021 0.000 2.545 100 F HA 0.308 4.835 4.527 -0.000 0.000 0.348 100 F C -1.419 174.397 175.800 0.027 0.000 1.163 100 F CA -3.274 54.744 58.000 0.029 0.000 1.331 100 F CB -0.314 38.710 39.000 0.040 0.000 1.138 100 F HN -0.091 nan 8.300 nan 0.000 0.602 101 P HA 0.006 nan 4.420 nan 0.000 0.270 101 P C 0.485 177.862 177.300 0.129 0.000 1.221 101 P CA 0.260 63.433 63.100 0.122 0.000 0.788 101 P CB 0.364 32.108 31.700 0.074 0.000 0.904 102 S N -0.026 115.726 115.700 0.087 0.000 2.423 102 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 102 S C 1.481 176.127 174.600 0.076 0.000 1.014 102 S CA 0.929 59.173 58.200 0.074 0.000 0.965 102 S CB -0.610 62.621 63.200 0.051 0.000 0.785 102 S HN 0.492 nan 8.310 nan 0.000 0.495 103 N N 1.591 120.336 118.700 0.075 0.000 2.135 103 N HA 0.032 4.772 4.740 -0.000 0.000 0.186 103 N C 1.579 177.150 175.510 0.102 0.000 1.027 103 N CA 0.693 53.786 53.050 0.073 0.000 0.849 103 N CB -0.534 37.988 38.487 0.058 0.000 1.002 103 N HN 0.216 nan 8.380 nan 0.000 0.425 104 L N 1.574 122.876 121.223 0.133 0.000 2.131 104 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 104 L C 1.959 178.975 176.870 0.244 0.000 1.092 104 L CA 1.005 55.961 54.840 0.194 0.000 0.759 104 L CB -0.419 41.764 42.059 0.208 0.000 0.903 104 L HN 0.125 nan 8.230 nan 0.000 0.435 105 I N -1.343 119.346 120.570 0.199 0.000 2.353 105 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 105 I C 2.405 178.583 176.117 0.102 0.000 1.119 105 I CA 0.802 62.184 61.300 0.137 0.000 1.417 105 I CB -0.363 37.687 38.000 0.084 0.000 1.078 105 I HN 0.200 nan 8.210 nan 0.000 0.421 106 K N 0.733 121.187 120.400 0.090 0.000 2.147 106 K HA -0.229 4.091 4.320 -0.000 0.000 0.205 106 K C 2.188 178.834 176.600 0.076 0.000 1.049 106 K CA 1.375 57.703 56.287 0.068 0.000 0.936 106 K CB 0.041 32.574 32.500 0.055 0.000 0.722 106 K HN 0.331 nan 8.250 nan 0.000 0.446 107 Q N 0.055 119.915 119.800 0.101 0.000 2.123 107 Q HA -0.075 4.265 4.340 -0.000 0.000 0.196 107 Q C 1.919 177.992 176.000 0.121 0.000 0.958 107 Q CA 0.800 56.663 55.803 0.099 0.000 0.841 107 Q CB 0.355 29.161 28.738 0.113 0.000 0.915 107 Q HN 0.107 nan 8.270 nan 0.000 0.455 108 V N 1.303 121.326 119.914 0.181 0.000 2.295 108 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 108 V C 1.940 178.140 176.094 0.177 0.000 1.049 108 V CA 2.096 64.540 62.300 0.239 0.000 1.024 108 V CB -0.578 31.406 31.823 0.267 0.000 0.648 108 V HN 0.381 nan 8.190 nan 0.000 0.447 109 E N 0.079 120.348 120.200 0.115 0.000 2.085 109 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 109 E C 2.229 178.869 176.600 0.068 0.000 0.994 109 E CA 1.395 57.843 56.400 0.081 0.000 0.801 109 E CB -0.242 29.488 29.700 0.051 0.000 0.743 109 E HN 0.496 nan 8.360 nan 0.000 0.453 110 L N 0.561 121.814 121.223 0.051 0.000 2.131 110 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 110 L C 2.375 179.234 176.870 -0.018 0.000 1.092 110 L CA 0.667 55.516 54.840 0.014 0.000 0.759 110 L CB -0.233 41.830 42.059 0.006 0.000 0.903 110 L HN 0.200 nan 8.230 nan 0.000 0.435 111 L N -0.751 120.473 121.223 0.001 0.000 2.072 111 L HA -0.193 4.147 4.340 -0.000 0.000 0.205 111 L C 2.258 179.183 176.870 0.093 0.000 1.079 111 L CA 1.037 55.834 54.840 -0.072 0.000 0.752 111 L CB -0.493 41.466 42.059 -0.167 0.000 0.906 111 L HN 0.265 nan 8.230 nan 0.000 0.436 112 D N 0.146 120.690 120.400 0.240 0.000 2.097 112 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 112 D C 2.142 178.564 176.300 0.204 0.000 0.989 112 D CA 1.204 55.387 54.000 0.305 0.000 0.827 112 D CB -0.002 40.916 40.800 0.198 0.000 0.966 112 D HN 0.184 nan 8.370 nan 0.000 0.456 113 K N 0.522 120.976 120.400 0.090 0.000 2.032 113 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 113 K C 2.296 178.887 176.600 -0.015 0.000 1.048 113 K CA 1.064 57.373 56.287 0.038 0.000 0.927 113 K CB -0.055 32.452 32.500 0.011 0.000 0.712 113 K HN -0.106 nan 8.250 nan 0.000 0.441 114 S N 0.396 116.028 115.700 -0.113 0.000 2.399 114 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 114 S C 1.498 175.908 174.600 -0.317 0.000 1.063 114 S CA 1.607 59.641 58.200 -0.277 0.000 1.070 114 S CB -0.386 62.522 63.200 -0.488 0.000 0.904 114 S HN 0.238 nan 8.310 nan 0.000 0.456 115 F N 1.769 121.674 119.950 -0.075 0.000 2.699 115 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 115 F C 1.839 177.599 175.800 -0.067 0.000 1.154 115 F CA 0.156 58.106 58.000 -0.083 0.000 1.457 115 F CB -0.790 38.190 39.000 -0.034 0.000 1.106 115 F HN 0.266 nan 8.300 nan 0.000 0.585 116 N N 0.154 118.896 118.700 0.071 0.000 2.270 116 N HA -0.126 4.614 4.740 -0.000 0.000 0.181 116 N C 1.543 177.054 175.510 0.001 0.000 1.016 116 N CA 0.756 53.830 53.050 0.040 0.000 0.870 116 N CB -0.027 38.475 38.487 0.025 0.000 0.979 116 N HN 0.270 nan 8.380 nan 0.000 0.431 117 K N -0.017 120.349 120.400 -0.057 0.000 2.361 117 K HA 0.143 4.463 4.320 -0.000 0.000 0.196 117 K C 0.114 176.621 176.600 -0.155 0.000 1.039 117 K CA 0.525 56.765 56.287 -0.078 0.000 1.001 117 K CB 0.355 32.801 32.500 -0.090 0.000 0.795 117 K HN 0.169 nan 8.250 nan 0.000 0.495 118 M N 2.327 121.771 119.600 -0.259 0.000 2.036 118 M HA 0.246 4.726 4.480 -0.000 0.000 0.337 118 M C -0.813 175.468 176.300 -0.031 0.000 1.012 118 M CA -0.233 54.796 55.300 -0.452 0.000 0.962 118 M CB 1.175 33.336 32.600 -0.731 0.000 1.423 118 M HN -0.182 nan 8.290 nan 0.000 0.405 119 K N 1.066 121.510 120.400 0.072 0.000 2.482 119 K HA 0.541 4.861 4.320 -0.000 0.000 0.257 119 K C -0.580 176.145 176.600 0.208 0.000 0.969 119 K CA -0.790 55.584 56.287 0.145 0.000 0.842 119 K CB 2.492 35.060 32.500 0.113 0.000 1.359 119 K HN 0.436 nan 8.250 nan 0.000 0.441 120 T N 1.453 116.140 114.554 0.223 0.000 2.882 120 T HA 0.270 4.620 4.350 -0.000 0.000 0.287 120 T C -1.742 173.098 174.700 0.233 0.000 0.992 120 T CA -1.824 60.450 62.100 0.289 0.000 1.076 120 T CB 0.663 69.738 68.868 0.344 0.000 0.961 120 T HN 0.289 nan 8.240 nan 0.000 0.490 121 P HA 0.161 nan 4.420 nan 0.000 0.255 121 P C -0.120 177.286 177.300 0.177 0.000 1.248 121 P CA 0.349 63.562 63.100 0.189 0.000 0.807 121 P CB 0.151 31.958 31.700 0.179 0.000 1.150 122 E N -1.204 119.120 120.200 0.207 0.000 2.423 122 E HA 0.295 4.645 4.350 -0.000 0.000 0.280 122 E C -1.169 175.476 176.600 0.075 0.000 1.030 122 E CA -1.022 55.446 56.400 0.112 0.000 0.812 122 E CB 0.152 29.916 29.700 0.108 0.000 1.313 122 E HN -0.327 nan 8.360 nan 0.000 0.456 123 N N 0.934 119.608 118.700 -0.043 0.000 2.454 123 N HA 0.294 5.034 4.740 -0.000 0.000 0.260 123 N C -0.709 174.808 175.510 0.012 0.000 1.218 123 N CA 0.259 53.250 53.050 -0.099 0.000 0.904 123 N CB 0.455 38.616 38.487 -0.543 0.000 1.065 123 N HN 0.546 nan 8.380 nan 0.000 0.462 124 I N 0.920 121.611 120.570 0.201 0.000 2.894 124 I HA 0.345 4.515 4.170 -0.000 0.000 0.302 124 I C -1.155 175.065 176.117 0.173 0.000 1.188 124 I CA -0.821 60.555 61.300 0.125 0.000 1.014 124 I CB 1.561 39.600 38.000 0.065 0.000 1.242 124 I HN 0.203 nan 8.210 nan 0.000 0.430 125 M N 7.270 126.916 119.600 0.075 0.000 2.129 125 M HA 0.452 4.932 4.480 -0.000 0.000 0.348 125 M C -1.149 175.161 176.300 0.017 0.000 1.116 125 M CA -0.516 54.761 55.300 -0.038 0.000 1.022 125 M CB 1.223 33.755 32.600 -0.112 0.000 1.599 125 M HN 0.373 nan 8.290 nan 0.000 0.449 126 L N 2.908 124.112 121.223 -0.032 0.000 2.334 126 L HA 0.695 5.035 4.340 -0.000 0.000 0.270 126 L C -0.994 175.799 176.870 -0.128 0.000 1.018 126 L CA -0.650 54.254 54.840 0.108 0.000 0.811 126 L CB 1.373 43.542 42.059 0.184 0.000 1.271 126 L HN 0.474 nan 8.230 nan 0.000 0.443 127 F N 0.437 120.435 119.950 0.081 0.000 2.577 127 F HA 0.726 5.253 4.527 -0.000 0.000 0.318 127 F C -0.050 175.737 175.800 -0.021 0.000 1.065 127 F CA -0.714 57.282 58.000 -0.006 0.000 0.929 127 F CB 2.017 41.016 39.000 -0.001 0.000 1.237 127 F HN 0.294 nan 8.300 nan 0.000 0.468 128 R N 0.308 120.856 120.500 0.079 0.000 2.594 128 R HA 0.630 4.970 4.340 -0.000 0.000 0.265 128 R C -1.361 174.877 176.300 -0.103 0.000 1.070 128 R CA -0.743 55.329 56.100 -0.047 0.000 0.909 128 R CB 2.104 32.369 30.300 -0.058 0.000 1.243 128 R HN 0.909 nan 8.270 nan 0.000 0.455 129 G N 1.913 110.654 108.800 -0.100 0.000 2.448 129 G HA2 0.523 4.483 3.960 -0.000 0.000 0.324 129 G HA3 0.523 4.483 3.960 -0.000 0.000 0.324 129 G C -1.214 173.615 174.900 -0.118 0.000 1.203 129 G CA -0.291 44.772 45.100 -0.062 0.000 0.954 129 G HN 0.537 nan 8.290 nan 0.000 0.480 130 D N 0.136 120.440 120.400 -0.159 0.000 2.552 130 D HA 0.347 4.987 4.640 -0.000 0.000 0.239 130 D C -0.975 175.297 176.300 -0.047 0.000 1.139 130 D CA -0.400 53.503 54.000 -0.161 0.000 0.914 130 D CB 2.809 43.333 40.800 -0.461 0.000 1.461 130 D HN 0.228 nan 8.370 nan 0.000 0.462 131 D N -0.153 120.262 120.400 0.024 0.000 2.440 131 D HA 0.258 4.898 4.640 -0.000 0.000 0.258 131 D C -1.483 174.877 176.300 0.100 0.000 1.092 131 D CA -1.636 52.400 54.000 0.059 0.000 1.016 131 D CB 0.904 41.745 40.800 0.069 0.000 1.141 131 D HN -0.095 nan 8.370 nan 0.000 0.552 132 P HA -0.159 nan 4.420 nan 0.000 0.216 132 P C 0.886 178.289 177.300 0.173 0.000 1.154 132 P CA 1.763 64.946 63.100 0.139 0.000 0.865 132 P CB 0.068 31.857 31.700 0.147 0.000 0.789 133 A N -1.622 121.296 122.820 0.162 0.000 2.186 133 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 133 A C 2.126 179.807 177.584 0.162 0.000 1.159 133 A CA 1.166 53.301 52.037 0.163 0.000 0.680 133 A CB -1.834 17.244 19.000 0.129 0.000 0.787 133 A HN 0.213 nan 8.150 nan 0.000 0.467 134 Y N 0.431 120.750 120.300 0.031 0.000 2.274 134 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 134 Y C 1.611 177.481 175.900 -0.051 0.000 1.145 134 Y CA 1.849 59.938 58.100 -0.017 0.000 1.203 134 Y CB -0.184 38.236 38.460 -0.065 0.000 0.984 134 Y HN 0.248 nan 8.280 nan 0.000 0.533 135 L N -0.044 121.127 121.223 -0.086 0.000 2.554 135 L HA 0.266 4.606 4.340 -0.000 0.000 0.226 135 L C 0.848 177.879 176.870 0.269 0.000 1.137 135 L CA 0.418 55.174 54.840 -0.140 0.000 0.863 135 L CB -0.656 41.057 42.059 -0.576 0.000 0.985 135 L HN 0.399 nan 8.230 nan 0.000 0.451 136 G N -0.921 108.038 108.800 0.264 0.000 2.402 136 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.666 136 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.666 136 G C 0.464 175.541 174.900 0.295 0.000 1.402 136 G CA -0.246 45.040 45.100 0.311 0.000 0.920 136 G HN 0.029 nan 8.290 nan 0.000 0.651 137 T N -1.148 113.510 114.554 0.173 0.000 2.737 137 T HA -0.192 4.157 4.350 -0.000 0.000 0.269 137 T C 2.133 176.895 174.700 0.103 0.000 1.040 137 T CA 2.296 64.469 62.100 0.122 0.000 1.142 137 T CB -0.379 68.532 68.868 0.071 0.000 0.861 137 T HN 1.064 nan 8.240 nan 0.000 0.456 138 E N 1.595 121.830 120.200 0.058 0.000 2.130 138 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 138 E C 1.619 178.138 176.600 -0.136 0.000 0.998 138 E CA 1.374 57.710 56.400 -0.106 0.000 0.806 138 E CB -0.837 28.697 29.700 -0.277 0.000 0.738 138 E HN 0.666 nan 8.360 nan 0.000 0.459 139 F N 1.507 121.495 119.950 0.064 0.000 2.789 139 F HA 0.108 4.635 4.527 -0.000 0.000 0.300 139 F C 2.553 178.397 175.800 0.073 0.000 1.132 139 F CA 0.411 58.457 58.000 0.077 0.000 1.404 139 F CB -0.304 38.762 39.000 0.111 0.000 1.114 139 F HN 0.015 nan 8.300 nan 0.000 0.584 140 Q N 1.570 121.507 119.800 0.228 0.000 2.082 140 Q HA -0.250 4.090 4.340 -0.000 0.000 0.211 140 Q C 0.893 176.963 176.000 0.117 0.000 1.002 140 Q CA 2.258 58.151 55.803 0.151 0.000 0.868 140 Q CB -0.361 28.441 28.738 0.108 0.000 0.931 140 Q HN 0.199 nan 8.270 nan 0.000 0.414 141 N N -1.022 117.730 118.700 0.088 0.000 2.328 141 N HA 0.106 4.846 4.740 -0.000 0.000 0.247 141 N C -0.251 175.296 175.510 0.062 0.000 1.165 141 N CA 0.818 53.907 53.050 0.065 0.000 0.873 141 N CB 1.221 39.733 38.487 0.042 0.000 1.125 141 N HN 0.557 nan 8.380 nan 0.000 0.513 142 T N -3.577 111.031 114.554 0.090 0.000 3.046 142 T HA 0.095 4.445 4.350 -0.000 0.000 0.270 142 T C 1.346 176.127 174.700 0.135 0.000 0.920 142 T CA -0.169 61.978 62.100 0.079 0.000 0.874 142 T CB -0.111 68.767 68.868 0.017 0.000 1.214 142 T HN -0.022 nan 8.240 nan 0.000 0.536 143 L N 1.045 122.389 121.223 0.201 0.000 2.156 143 L HA 0.538 4.878 4.340 -0.000 0.000 0.208 143 L C 0.293 177.251 176.870 0.146 0.000 1.095 143 L CA 1.234 56.218 54.840 0.239 0.000 0.770 143 L CB -0.183 42.035 42.059 0.264 0.000 0.914 143 L HN 0.357 nan 8.230 nan 0.000 0.439 144 L N 0.478 121.765 121.223 0.107 0.000 2.296 144 L HA 0.311 4.651 4.340 -0.000 0.000 0.286 144 L C -0.067 176.836 176.870 0.055 0.000 1.023 144 L CA -0.681 54.202 54.840 0.070 0.000 0.812 144 L CB 1.245 43.338 42.059 0.056 0.000 1.223 144 L HN 0.064 nan 8.230 nan 0.000 0.421 145 N N 0.371 119.097 118.700 0.044 0.000 2.317 145 N HA 0.110 4.850 4.740 -0.000 0.000 0.245 145 N C 0.919 176.444 175.510 0.025 0.000 1.294 145 N CA -0.083 52.987 53.050 0.033 0.000 0.924 145 N CB 0.691 39.195 38.487 0.028 0.000 1.186 145 N HN 0.453 nan 8.380 nan 0.000 0.495 146 S N -0.053 115.658 115.700 0.020 0.000 2.423 146 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 146 S C 1.364 175.970 174.600 0.011 0.000 1.014 146 S CA 0.732 58.941 58.200 0.015 0.000 0.965 146 S CB -0.371 62.837 63.200 0.013 0.000 0.785 146 S HN 0.677 nan 8.310 nan 0.000 0.495 147 N N 0.614 119.320 118.700 0.010 0.000 2.424 147 N HA 0.106 4.846 4.740 -0.000 0.000 0.178 147 N C 1.082 176.594 175.510 0.003 0.000 1.060 147 N CA 1.158 54.212 53.050 0.005 0.000 0.901 147 N CB -0.204 38.285 38.487 0.004 0.000 0.979 147 N HN 0.411 nan 8.380 nan 0.000 0.451 148 G N -0.312 108.492 108.800 0.006 0.000 2.183 148 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.168 148 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.168 148 G C 0.065 174.966 174.900 0.001 0.000 1.008 148 G CA 0.162 45.264 45.100 0.004 0.000 0.677 148 G HN 0.746 nan 8.290 nan 0.000 0.498 149 T N -0.519 114.036 114.554 0.003 0.000 2.874 149 T HA 0.704 5.054 4.350 -0.000 0.000 0.281 149 T C 0.513 175.217 174.700 0.007 0.000 0.994 149 T CA -0.793 61.305 62.100 -0.004 0.000 1.015 149 T CB 1.766 70.632 68.868 -0.004 0.000 1.028 149 T HN 0.237 nan 8.240 nan 0.000 0.523 150 I N 3.084 123.649 120.570 -0.008 0.000 2.337 150 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 150 I C 1.008 177.152 176.117 0.045 0.000 1.046 150 I CA -0.566 60.743 61.300 0.015 0.000 1.324 150 I CB 0.145 38.119 38.000 -0.044 0.000 1.409 150 I HN 0.808 nan 8.210 nan 0.000 0.494 151 N N 6.538 125.290 118.700 0.087 0.000 2.394 151 N HA -0.089 4.651 4.740 -0.000 0.000 0.277 151 N C 1.025 176.629 175.510 0.155 0.000 1.346 151 N CA 0.421 53.534 53.050 0.105 0.000 0.910 151 N CB 0.566 39.120 38.487 0.112 0.000 1.201 151 N HN 0.470 nan 8.380 nan 0.000 0.488 152 K N 1.742 122.223 120.400 0.136 0.000 2.211 152 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 152 K C 1.583 178.330 176.600 0.245 0.000 1.047 152 K CA 1.429 57.842 56.287 0.211 0.000 0.935 152 K CB 0.196 32.785 32.500 0.149 0.000 0.728 152 K HN 0.504 nan 8.250 nan 0.000 0.452 153 T N 0.390 115.040 114.554 0.160 0.000 2.732 153 T HA -0.098 4.252 4.350 -0.000 0.000 0.261 153 T C 1.908 176.693 174.700 0.141 0.000 1.040 153 T CA 1.281 63.451 62.100 0.117 0.000 1.145 153 T CB -0.242 68.668 68.868 0.069 0.000 0.866 153 T HN 0.323 nan 8.240 nan 0.000 0.427 154 A N 1.252 124.182 122.820 0.183 0.000 1.948 154 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 154 A C 2.008 179.836 177.584 0.406 0.000 1.177 154 A CA 1.723 53.939 52.037 0.298 0.000 0.636 154 A CB -1.025 18.184 19.000 0.348 0.000 0.815 154 A HN 0.530 nan 8.150 nan 0.000 0.449 155 F N 0.915 120.976 119.950 0.185 0.000 2.171 155 F HA -0.122 4.405 4.527 0.000 0.000 0.300 155 F C 2.078 177.954 175.800 0.126 0.000 1.090 155 F CA 1.993 60.074 58.000 0.134 0.000 1.293 155 F CB -0.139 38.909 39.000 0.081 0.000 1.013 155 F HN 0.223 nan 8.300 nan 0.000 0.486 156 E N 0.477 120.584 120.200 -0.154 0.000 2.152 156 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 156 E C 2.104 178.624 176.600 -0.133 0.000 0.983 156 E CA 0.970 57.219 56.400 -0.251 0.000 0.818 156 E CB -0.294 29.365 29.700 -0.068 0.000 0.758 156 E HN 0.391 nan 8.360 nan 0.000 0.467 157 K N 0.972 121.380 120.400 0.013 0.000 2.031 157 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 157 K C 1.975 178.663 176.600 0.146 0.000 1.049 157 K CA 1.226 57.554 56.287 0.069 0.000 0.939 157 K CB -0.191 32.360 32.500 0.085 0.000 0.717 157 K HN 0.042 nan 8.250 nan 0.000 0.438 158 A N 0.886 123.871 122.820 0.274 0.000 1.930 158 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 158 A C 2.050 179.674 177.584 0.068 0.000 1.175 158 A CA 1.723 53.867 52.037 0.177 0.000 0.627 158 A CB -0.472 18.516 19.000 -0.021 0.000 0.815 158 A HN 0.354 nan 8.150 nan 0.000 0.443 159 K N -0.400 119.926 120.400 -0.125 0.000 2.097 159 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 159 K C 2.135 178.673 176.600 -0.103 0.000 1.050 159 K CA 1.059 57.235 56.287 -0.184 0.000 0.938 159 K CB -0.262 31.949 32.500 -0.482 0.000 0.718 159 K HN 0.392 nan 8.250 nan 0.000 0.442 160 A N 1.447 124.201 122.820 -0.110 0.000 1.873 160 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 160 A C 1.986 179.498 177.584 -0.120 0.000 1.186 160 A CA 1.622 53.602 52.037 -0.094 0.000 0.616 160 A CB -0.410 18.540 19.000 -0.082 0.000 0.823 160 A HN 0.329 nan 8.150 nan 0.000 0.442 161 K N -2.172 118.117 120.400 -0.186 0.000 2.211 161 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 161 K C 0.778 177.040 176.600 -0.564 0.000 1.050 161 K CA 1.389 57.430 56.287 -0.410 0.000 0.945 161 K CB -0.126 32.036 32.500 -0.563 0.000 0.732 161 K HN 0.425 nan 8.250 nan 0.000 0.451 162 F N -0.086 119.824 119.950 -0.065 0.000 2.778 162 F HA 0.209 4.736 4.527 -0.000 0.000 0.314 162 F C 0.270 176.011 175.800 -0.100 0.000 1.073 162 F CA -0.798 57.149 58.000 -0.088 0.000 1.218 162 F CB 0.149 39.094 39.000 -0.092 0.000 1.037 162 F HN -0.108 nan 8.300 nan 0.000 0.594 163 L N 1.524 122.786 121.223 0.064 0.000 2.416 163 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 163 L C 0.840 177.698 176.870 -0.019 0.000 1.161 163 L CA -0.094 54.751 54.840 0.007 0.000 0.845 163 L CB -0.087 41.967 42.059 -0.008 0.000 1.119 163 L HN 0.327 nan 8.230 nan 0.000 0.464 164 N N 1.777 120.438 118.700 -0.064 0.000 2.721 164 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 164 N C -1.357 174.179 175.510 0.043 0.000 1.072 164 N CA 1.489 54.536 53.050 -0.004 0.000 0.710 164 N CB -0.666 37.889 38.487 0.113 0.000 0.993 164 N HN 0.770 nan 8.380 nan 0.000 0.547 165 K N -0.532 119.775 120.400 -0.154 0.000 2.477 165 K HA 0.423 4.743 4.320 -0.000 0.000 0.255 165 K C -1.089 175.477 176.600 -0.056 0.000 0.952 165 K CA -1.005 55.291 56.287 0.015 0.000 0.826 165 K CB 1.159 33.672 32.500 0.020 0.000 1.331 165 K HN -0.071 nan 8.250 nan 0.000 0.437 166 D N 1.240 121.702 120.400 0.105 0.000 2.304 166 D HA 0.241 4.881 4.640 -0.000 0.000 0.247 166 D C -0.523 175.699 176.300 -0.130 0.000 1.089 166 D CA -0.102 53.913 54.000 0.024 0.000 0.910 166 D CB 0.920 41.752 40.800 0.054 0.000 1.199 166 D HN 0.258 nan 8.370 nan 0.000 0.426 167 R N 1.239 121.529 120.500 -0.350 0.000 2.621 167 R HA 0.549 4.889 4.340 -0.000 0.000 0.292 167 R C -1.731 174.224 176.300 -0.575 0.000 0.969 167 R CA -0.902 54.912 56.100 -0.476 0.000 0.887 167 R CB 0.962 30.848 30.300 -0.690 0.000 1.180 167 R HN 0.331 nan 8.270 nan 0.000 0.450 168 L N 2.975 123.934 121.223 -0.440 0.000 2.296 168 L HA 0.512 4.852 4.340 -0.000 0.000 0.286 168 L C -1.062 175.471 176.870 -0.561 0.000 1.023 168 L CA -0.245 54.292 54.840 -0.504 0.000 0.812 168 L CB 1.524 43.257 42.059 -0.544 0.000 1.223 168 L HN 0.631 nan 8.230 nan 0.000 0.421 169 E N 3.297 123.228 120.200 -0.447 0.000 2.113 169 E HA 0.226 4.576 4.350 -0.000 0.000 0.273 169 E C -0.389 175.991 176.600 -0.367 0.000 0.924 169 E CA -0.132 56.092 56.400 -0.293 0.000 0.764 169 E CB 0.736 30.437 29.700 0.002 0.000 1.104 169 E HN 0.555 nan 8.360 nan 0.000 0.406 170 Y N 2.036 122.252 120.300 -0.139 0.000 2.373 170 Y HA 0.169 4.719 4.550 -0.000 0.000 0.293 170 Y C 1.476 177.318 175.900 -0.096 0.000 1.129 170 Y CA 1.156 59.170 58.100 -0.143 0.000 1.226 170 Y CB -0.124 38.292 38.460 -0.074 0.000 1.000 170 Y HN 0.521 nan 8.280 nan 0.000 0.549 171 G N -1.966 106.885 108.800 0.086 0.000 2.522 171 G HA2 0.300 4.260 3.960 -0.000 0.000 0.304 171 G HA3 0.300 4.260 3.960 -0.000 0.000 0.304 171 G C -1.191 173.666 174.900 -0.071 0.000 1.210 171 G CA -0.615 44.512 45.100 0.044 0.000 0.960 171 G HN 0.022 nan 8.290 nan 0.000 0.497 172 Y N -1.017 119.363 120.300 0.133 0.000 2.511 172 Y HA 0.248 4.798 4.550 -0.000 0.000 0.347 172 Y C 0.959 176.911 175.900 0.085 0.000 1.257 172 Y CA 0.527 58.663 58.100 0.060 0.000 1.469 172 Y CB 0.510 38.942 38.460 -0.047 0.000 1.353 172 Y HN 0.110 nan 8.280 nan 0.000 0.617 173 I N 1.743 122.420 120.570 0.179 0.000 2.382 173 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 173 I C -0.580 175.603 176.117 0.109 0.000 1.007 173 I CA -0.416 60.943 61.300 0.099 0.000 1.142 173 I CB 1.187 39.150 38.000 -0.062 0.000 1.289 173 I HN 0.472 nan 8.210 nan 0.000 0.453 174 S N 4.221 120.003 115.700 0.136 0.000 2.537 174 S HA 0.642 5.112 4.470 -0.000 0.000 0.275 174 S C 0.229 174.843 174.600 0.023 0.000 1.272 174 S CA -0.529 57.732 58.200 0.101 0.000 1.050 174 S CB 1.304 64.554 63.200 0.084 0.000 0.961 174 S HN 0.785 nan 8.310 nan 0.000 0.496 175 T N -0.273 114.311 114.554 0.050 0.000 2.696 175 T HA 0.762 5.112 4.350 -0.000 0.000 0.291 175 T C -0.634 174.132 174.700 0.110 0.000 1.095 175 T CA -0.815 61.333 62.100 0.079 0.000 1.026 175 T CB 1.396 70.356 68.868 0.153 0.000 1.390 175 T HN 0.383 nan 8.240 nan 0.000 0.513 176 S N -0.427 115.383 115.700 0.183 0.000 2.599 176 S HA 0.535 5.005 4.470 -0.000 0.000 0.287 176 S C 0.953 175.745 174.600 0.320 0.000 1.105 176 S CA -0.936 57.396 58.200 0.220 0.000 0.899 176 S CB 1.568 64.873 63.200 0.175 0.000 1.100 176 S HN 0.677 nan 8.310 nan 0.000 0.482 177 L N 0.583 121.984 121.223 0.296 0.000 2.376 177 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 177 L C 0.262 177.309 176.870 0.294 0.000 1.133 177 L CA 1.121 56.152 54.840 0.319 0.000 0.816 177 L CB -0.212 41.955 42.059 0.181 0.000 0.933 177 L HN 0.474 nan 8.230 nan 0.000 0.449 178 M N -2.473 117.186 119.600 0.097 0.000 2.755 178 M HA 0.249 4.729 4.480 -0.000 0.000 0.273 178 M C -0.720 175.323 176.300 -0.427 0.000 1.278 178 M CA -0.782 54.333 55.300 -0.307 0.000 0.819 178 M CB 1.190 33.671 32.600 -0.198 0.000 1.694 178 M HN -0.318 nan 8.290 nan 0.000 0.460 179 N N 2.423 120.656 118.700 -0.779 0.000 2.605 179 N HA 0.239 4.979 4.740 -0.000 0.000 0.282 179 N C -1.132 174.284 175.510 -0.156 0.000 1.206 179 N CA -0.112 52.703 53.050 -0.391 0.000 1.074 179 N CB -0.167 38.070 38.487 -0.417 0.000 1.434 179 N HN 0.543 nan 8.380 nan 0.000 0.506 180 V N 0.988 120.881 119.914 -0.035 0.000 2.686 180 V HA 0.162 4.282 4.120 -0.000 0.000 0.295 180 V C 1.758 177.858 176.094 0.010 0.000 1.055 180 V CA -0.347 61.956 62.300 0.006 0.000 1.050 180 V CB 1.141 33.006 31.823 0.070 0.000 0.984 180 V HN 0.534 nan 8.190 nan 0.000 0.482 181 S N 1.960 117.646 115.700 -0.022 0.000 2.465 181 S HA -0.409 4.060 4.470 -0.000 0.000 0.263 181 S C 1.804 176.362 174.600 -0.071 0.000 1.135 181 S CA 2.910 61.085 58.200 -0.042 0.000 1.118 181 S CB -0.461 62.713 63.200 -0.043 0.000 0.994 181 S HN 1.046 nan 8.310 nan 0.000 0.455 182 Q N -1.422 118.312 119.800 -0.109 0.000 2.062 182 Q HA 0.034 4.374 4.340 -0.000 0.000 0.196 182 Q C 1.532 177.321 176.000 -0.351 0.000 0.967 182 Q CA 1.359 56.995 55.803 -0.279 0.000 0.832 182 Q CB -0.113 28.352 28.738 -0.454 0.000 0.899 182 Q HN 0.746 nan 8.270 nan 0.000 0.442 183 F N -0.530 119.399 119.950 -0.034 0.000 2.765 183 F HA 0.252 4.779 4.527 -0.000 0.000 0.302 183 F C 1.759 177.537 175.800 -0.037 0.000 1.111 183 F CA 0.271 58.250 58.000 -0.034 0.000 1.359 183 F CB 0.352 39.339 39.000 -0.022 0.000 1.097 183 F HN 0.131 nan 8.300 nan 0.000 0.577 184 A N -0.041 122.826 122.820 0.078 0.000 2.218 184 A HA 0.205 4.525 4.320 -0.000 0.000 0.209 184 A C 2.378 179.962 177.584 0.001 0.000 1.168 184 A CA 0.969 53.024 52.037 0.030 0.000 0.804 184 A CB -1.001 17.996 19.000 -0.004 0.000 0.834 184 A HN 0.359 nan 8.150 nan 0.000 0.482 185 G N -0.247 108.544 108.800 -0.016 0.000 2.511 185 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.217 185 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.217 185 G C 0.945 175.837 174.900 -0.012 0.000 1.133 185 G CA -0.314 44.770 45.100 -0.027 0.000 0.792 185 G HN 0.476 nan 8.290 nan 0.000 0.539 186 R N 0.669 121.174 120.500 0.008 0.000 2.643 186 R HA 0.110 4.450 4.340 -0.000 0.000 0.270 186 R C -1.258 175.040 176.300 -0.003 0.000 1.061 186 R CA -1.142 54.967 56.100 0.015 0.000 1.107 186 R CB 0.684 31.012 30.300 0.046 0.000 0.999 186 R HN 0.082 nan 8.270 nan 0.000 0.460 187 P HA -0.107 nan 4.420 nan 0.000 0.222 187 P C 0.095 177.377 177.300 -0.029 0.000 1.147 187 P CA 1.462 64.557 63.100 -0.009 0.000 0.790 187 P CB 0.276 31.984 31.700 0.013 0.000 0.780 188 I N 0.306 120.843 120.570 -0.055 0.000 2.466 188 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 188 I C -0.125 175.904 176.117 -0.146 0.000 1.026 188 I CA -1.039 60.199 61.300 -0.104 0.000 1.078 188 I CB 2.267 40.181 38.000 -0.143 0.000 1.249 188 I HN -0.298 nan 8.210 nan 0.000 0.429 189 I N 4.732 125.223 120.570 -0.132 0.000 2.406 189 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 189 I C -0.169 175.821 176.117 -0.211 0.000 0.999 189 I CA -0.298 60.930 61.300 -0.121 0.000 1.124 189 I CB 1.799 39.781 38.000 -0.030 0.000 1.289 189 I HN 0.534 nan 8.210 nan 0.000 0.441 190 T N 6.425 120.785 114.554 -0.324 0.000 2.792 190 T HA 0.408 4.758 4.350 -0.000 0.000 0.280 190 T C -0.059 174.266 174.700 -0.625 0.000 0.990 190 T CA -0.907 60.865 62.100 -0.546 0.000 0.960 190 T CB 1.403 69.782 68.868 -0.816 0.000 0.939 190 T HN 0.372 nan 8.240 nan 0.000 0.439 191 K N 2.890 122.915 120.400 -0.626 0.000 2.263 191 K HA 0.473 4.793 4.320 -0.000 0.000 0.272 191 K C -1.105 175.083 176.600 -0.685 0.000 1.033 191 K CA -0.627 55.208 56.287 -0.754 0.000 0.884 191 K CB 0.956 33.032 32.500 -0.707 0.000 1.107 191 K HN 0.355 nan 8.250 nan 0.000 0.460 192 F N 2.252 121.935 119.950 -0.445 0.000 2.410 192 F HA 0.247 4.774 4.527 0.000 0.000 0.349 192 F C 0.553 176.147 175.800 -0.344 0.000 1.117 192 F CA -0.785 57.004 58.000 -0.353 0.000 1.104 192 F CB 1.278 40.102 39.000 -0.294 0.000 1.122 192 F HN 0.223 nan 8.300 nan 0.000 0.483 193 K N 3.226 123.514 120.400 -0.186 0.000 2.316 193 K HA 0.441 4.761 4.320 -0.000 0.000 0.289 193 K C -0.886 175.645 176.600 -0.115 0.000 1.070 193 K CA -0.327 55.679 56.287 -0.468 0.000 0.928 193 K CB 1.004 32.927 32.500 -0.962 0.000 1.039 193 K HN 0.315 nan 8.250 nan 0.000 0.480 194 V N 3.024 122.996 119.914 0.096 0.000 2.398 194 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 194 V C 0.259 176.537 176.094 0.306 0.000 1.026 194 V CA -0.865 61.536 62.300 0.168 0.000 0.868 194 V CB 1.406 33.298 31.823 0.116 0.000 0.982 194 V HN 0.907 nan 8.190 nan 0.000 0.443 195 A N 4.614 127.578 122.820 0.241 0.000 2.313 195 A HA 0.451 4.771 4.320 -0.000 0.000 0.261 195 A C 0.324 177.980 177.584 0.120 0.000 1.090 195 A CA -0.327 51.825 52.037 0.193 0.000 0.807 195 A CB 0.275 19.359 19.000 0.139 0.000 1.055 195 A HN 0.830 nan 8.150 nan 0.000 0.492 196 K N -0.333 120.106 120.400 0.065 0.000 2.355 196 K HA 0.332 4.652 4.320 -0.000 0.000 0.270 196 K C 1.188 177.832 176.600 0.074 0.000 1.003 196 K CA 0.988 57.316 56.287 0.070 0.000 0.957 196 K CB 0.009 32.529 32.500 0.032 0.000 0.939 196 K HN 1.586 nan 8.250 nan 0.000 0.482 197 G N 1.664 110.517 108.800 0.088 0.000 2.196 197 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.268 197 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.268 197 G C 0.028 174.973 174.900 0.074 0.000 0.975 197 G CA 0.653 45.800 45.100 0.077 0.000 0.648 197 G HN 0.605 nan 8.290 nan 0.000 0.538 198 S N 0.211 115.960 115.700 0.082 0.000 2.585 198 S HA 0.411 4.881 4.470 -0.000 0.000 0.273 198 S C 0.661 175.301 174.600 0.067 0.000 1.339 198 S CA -0.291 57.945 58.200 0.060 0.000 1.028 198 S CB 0.902 64.136 63.200 0.058 0.000 0.906 198 S HN 0.423 nan 8.310 nan 0.000 0.528 199 K N 1.768 122.179 120.400 0.018 0.000 2.412 199 K HA 0.446 4.766 4.320 -0.000 0.000 0.284 199 K C -0.400 176.204 176.600 0.007 0.000 1.046 199 K CA 0.050 56.347 56.287 0.018 0.000 0.999 199 K CB 0.396 32.819 32.500 -0.129 0.000 0.941 199 K HN 0.625 nan 8.250 nan 0.000 0.474 200 A N 2.170 125.110 122.820 0.201 0.000 2.560 200 A HA 0.602 4.922 4.320 -0.000 0.000 0.300 200 A C -0.916 176.867 177.584 0.331 0.000 1.062 200 A CA -0.554 51.639 52.037 0.259 0.000 0.767 200 A CB 1.523 20.649 19.000 0.211 0.000 1.288 200 A HN 0.700 nan 8.150 nan 0.000 0.396 201 G N 0.032 109.046 108.800 0.357 0.000 2.701 201 G HA2 0.529 4.489 3.960 -0.000 0.000 0.300 201 G HA3 0.529 4.489 3.960 -0.000 0.000 0.300 201 G C -1.474 173.647 174.900 0.370 0.000 1.410 201 G CA -0.511 44.732 45.100 0.237 0.000 1.014 201 G HN 1.060 nan 8.290 nan 0.000 0.509 202 Y N 4.333 124.878 120.300 0.407 0.000 2.627 202 Y HA 0.300 4.850 4.550 -0.000 0.000 0.347 202 Y C 1.653 177.715 175.900 0.270 0.000 1.099 202 Y CA -0.970 57.320 58.100 0.316 0.000 1.408 202 Y CB 0.339 38.961 38.460 0.270 0.000 1.247 202 Y HN 0.515 nan 8.280 nan 0.000 0.506 203 I N -0.191 120.364 120.570 -0.027 0.000 3.684 203 I HA 0.070 4.240 4.170 -0.000 0.000 0.304 203 I C 1.460 177.386 176.117 -0.318 0.000 1.278 203 I CA 0.513 61.751 61.300 -0.104 0.000 1.272 203 I CB -0.005 37.970 38.000 -0.041 0.000 1.029 203 I HN 0.407 nan 8.210 nan 0.000 0.458 204 D N 2.983 123.023 120.400 -0.601 0.000 2.133 204 D HA -0.173 4.467 4.640 -0.000 0.000 0.192 204 D C -0.466 175.620 176.300 -0.356 0.000 1.001 204 D CA 2.242 55.933 54.000 -0.515 0.000 0.844 204 D CB -0.684 39.653 40.800 -0.771 0.000 0.944 204 D HN 0.276 nan 8.370 nan 0.000 0.447 205 P HA -0.100 nan 4.420 nan 0.000 0.217 205 P C 1.035 178.142 177.300 -0.322 0.000 1.148 205 P CA 1.233 64.118 63.100 -0.359 0.000 0.828 205 P CB -0.212 31.127 31.700 -0.602 0.000 0.783 206 I N -6.335 114.030 120.570 -0.343 0.000 3.974 206 I HA 0.285 4.455 4.170 -0.000 0.000 0.334 206 I C 0.489 176.533 176.117 -0.122 0.000 1.437 206 I CA -0.421 60.763 61.300 -0.192 0.000 1.113 206 I CB 0.129 38.044 38.000 -0.140 0.000 1.063 206 I HN -0.258 nan 8.210 nan 0.000 0.400 207 S N 1.531 117.158 115.700 -0.120 0.000 2.562 207 S HA 0.458 4.928 4.470 -0.000 0.000 0.281 207 S C 1.523 176.066 174.600 -0.094 0.000 1.333 207 S CA 0.346 58.513 58.200 -0.054 0.000 1.052 207 S CB 1.383 64.579 63.200 -0.007 0.000 0.884 207 S HN 0.507 nan 8.310 nan 0.000 0.506 208 A N 4.369 127.107 122.820 -0.136 0.000 2.121 208 A HA 0.215 4.535 4.320 -0.000 0.000 0.218 208 A C 0.308 177.519 177.584 -0.621 0.000 1.154 208 A CA 0.798 52.602 52.037 -0.389 0.000 0.679 208 A CB -0.361 18.332 19.000 -0.511 0.000 0.795 208 A HN 0.702 nan 8.150 nan 0.000 0.458 209 F N -1.827 118.111 119.950 -0.020 0.000 2.556 209 F HA 0.677 5.204 4.527 -0.000 0.000 0.327 209 F C 0.464 176.259 175.800 -0.009 0.000 1.059 209 F CA -0.485 57.510 58.000 -0.009 0.000 0.953 209 F CB 1.736 40.744 39.000 0.013 0.000 1.227 209 F HN 0.065 nan 8.300 nan 0.000 0.478 210 A N 0.141 123.078 122.820 0.195 0.000 2.350 210 A HA 0.669 4.989 4.320 -0.000 0.000 0.318 210 A C 0.537 178.177 177.584 0.095 0.000 1.132 210 A CA -0.289 51.807 52.037 0.098 0.000 0.811 210 A CB 0.859 19.889 19.000 0.049 0.000 1.313 210 A HN 1.562 nan 8.150 nan 0.000 0.454 211 G N -1.399 107.441 108.800 0.067 0.000 2.148 211 G HA2 0.062 4.022 3.960 -0.000 0.000 0.254 211 G HA3 0.062 4.022 3.960 -0.000 0.000 0.254 211 G C 0.815 175.771 174.900 0.092 0.000 0.981 211 G CA 1.020 46.157 45.100 0.060 0.000 0.670 211 G HN 1.993 nan 8.290 nan 0.000 0.528 212 A N -0.262 122.630 122.820 0.119 0.000 2.220 212 A HA 0.654 4.974 4.320 -0.000 0.000 0.211 212 A C 1.707 179.370 177.584 0.131 0.000 1.176 212 A CA 0.965 53.105 52.037 0.171 0.000 0.834 212 A CB -0.084 19.047 19.000 0.218 0.000 0.868 212 A HN 1.333 nan 8.150 nan 0.000 0.488 213 L N 0.225 121.513 121.223 0.108 0.000 3.833 213 L HA -0.223 4.117 4.340 -0.000 0.000 0.447 213 L C 0.249 177.210 176.870 0.152 0.000 1.213 213 L CA 0.435 55.384 54.840 0.182 0.000 0.801 213 L CB -1.697 40.488 42.059 0.211 0.000 1.676 213 L HN 0.640 nan 8.230 nan 0.000 0.883 214 E N 1.325 121.479 120.200 -0.077 0.000 2.299 214 E HA 0.250 4.600 4.350 -0.000 0.000 0.272 214 E C 0.129 176.725 176.600 -0.007 0.000 1.043 214 E CA -0.371 56.010 56.400 -0.031 0.000 0.895 214 E CB 0.587 30.267 29.700 -0.033 0.000 1.011 214 E HN 0.164 nan 8.360 nan 0.000 0.432 215 M N 5.119 124.827 119.600 0.179 0.000 2.205 215 M HA 0.263 4.743 4.480 -0.000 0.000 0.344 215 M C -0.815 175.600 176.300 0.191 0.000 1.085 215 M CA -1.008 54.449 55.300 0.261 0.000 1.001 215 M CB 1.161 33.966 32.600 0.342 0.000 1.626 215 M HN 0.496 nan 8.290 nan 0.000 0.442 216 L N 5.002 126.347 121.223 0.205 0.000 2.325 216 L HA 0.640 4.980 4.340 -0.000 0.000 0.279 216 L C -1.171 175.867 176.870 0.279 0.000 1.054 216 L CA -0.180 54.788 54.840 0.215 0.000 0.804 216 L CB 1.020 43.182 42.059 0.172 0.000 1.200 216 L HN 0.625 nan 8.230 nan 0.000 0.436 217 L N 5.691 126.985 121.223 0.118 0.000 2.330 217 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 217 L C -2.192 174.525 176.870 -0.255 0.000 1.013 217 L CA -1.996 52.765 54.840 -0.132 0.000 0.816 217 L CB 1.895 43.838 42.059 -0.194 0.000 1.287 217 L HN 0.501 nan 8.230 nan 0.000 0.435 218 P HA 0.130 nan 4.420 nan 0.000 0.274 218 P C -0.996 176.147 177.300 -0.262 0.000 1.231 218 P CA -0.574 62.188 63.100 -0.563 0.000 0.790 218 P CB 0.654 31.891 31.700 -0.771 0.000 0.951 219 R N 1.089 121.358 120.500 -0.384 0.000 2.863 219 R HA -0.002 4.338 4.340 -0.000 0.000 0.273 219 R C 0.241 176.465 176.300 -0.127 0.000 1.057 219 R CA -0.031 55.822 56.100 -0.411 0.000 1.191 219 R CB -0.823 29.029 30.300 -0.747 0.000 1.104 219 R HN 0.564 nan 8.270 nan 0.000 0.519 220 H N -1.644 117.325 119.070 -0.168 0.000 2.971 220 H HA -0.172 4.384 4.556 -0.000 0.000 0.281 220 H C -0.825 174.419 175.328 -0.140 0.000 1.131 220 H CA 1.051 57.025 56.048 -0.123 0.000 1.166 220 H CB -0.975 28.751 29.762 -0.059 0.000 1.311 220 H HN 0.630 nan 8.280 nan 0.000 0.349 221 S N -0.106 115.539 115.700 -0.091 0.000 2.585 221 S HA 0.377 4.847 4.470 -0.000 0.000 0.273 221 S C 0.536 175.081 174.600 -0.092 0.000 1.339 221 S CA 0.108 58.260 58.200 -0.080 0.000 1.028 221 S CB 1.597 64.735 63.200 -0.103 0.000 0.906 221 S HN 0.354 nan 8.310 nan 0.000 0.528 222 T N 2.576 117.100 114.554 -0.051 0.000 2.876 222 T HA 0.621 4.971 4.350 -0.000 0.000 0.289 222 T C -1.347 173.375 174.700 0.037 0.000 1.014 222 T CA -0.499 61.542 62.100 -0.099 0.000 0.986 222 T CB 0.762 69.575 68.868 -0.092 0.000 1.021 222 T HN 0.570 nan 8.240 nan 0.000 0.458 223 Y N -0.120 120.181 120.300 0.002 0.000 2.524 223 Y HA 0.743 5.293 4.550 -0.000 0.000 0.347 223 Y C -0.778 175.187 175.900 0.108 0.000 1.005 223 Y CA -1.461 56.679 58.100 0.066 0.000 1.025 223 Y CB 0.954 39.490 38.460 0.126 0.000 1.275 223 Y HN 0.663 nan 8.280 nan 0.000 0.460 224 H N 2.901 122.097 119.070 0.210 0.000 2.488 224 H HA 0.509 5.064 4.556 -0.000 0.000 0.322 224 H C -0.850 174.581 175.328 0.172 0.000 1.078 224 H CA -0.865 55.260 56.048 0.127 0.000 1.260 224 H CB 0.827 30.630 29.762 0.068 0.000 1.425 224 H HN 0.805 nan 8.280 nan 0.000 0.471 225 I N 5.805 126.179 120.570 -0.328 0.000 2.347 225 I HA -0.027 4.143 4.170 -0.000 0.000 0.294 225 I C 0.248 176.220 176.117 -0.242 0.000 1.090 225 I CA -0.042 61.149 61.300 -0.182 0.000 1.314 225 I CB 0.824 38.771 38.000 -0.088 0.000 1.423 225 I HN 0.755 nan 8.210 nan 0.000 0.503 226 D N 4.458 124.818 120.400 -0.068 0.000 2.183 226 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 226 D C 0.222 176.521 176.300 -0.002 0.000 0.962 226 D CA 1.019 55.024 54.000 0.009 0.000 0.849 226 D CB 0.355 41.180 40.800 0.042 0.000 0.978 226 D HN 0.477 nan 8.370 nan 0.000 0.488 227 D N -0.219 120.170 120.400 -0.019 0.000 2.581 227 D HA 0.476 5.116 4.640 -0.000 0.000 0.232 227 D C -0.287 176.021 176.300 0.014 0.000 1.143 227 D CA -0.427 53.575 54.000 0.002 0.000 0.881 227 D CB 2.553 43.353 40.800 -0.001 0.000 1.500 227 D HN -0.150 nan 8.370 nan 0.000 0.458 228 M N 1.632 121.272 119.600 0.067 0.000 2.272 228 M HA 0.253 4.732 4.480 -0.000 0.000 0.240 228 M C -0.741 175.731 176.300 0.286 0.000 0.991 228 M CA -0.581 54.806 55.300 0.146 0.000 1.008 228 M CB 2.742 35.432 32.600 0.150 0.000 2.221 228 M HN 0.348 nan 8.290 nan 0.000 0.469 229 R N 2.258 122.879 120.500 0.203 0.000 2.922 229 R HA 0.923 5.263 4.340 -0.000 0.000 0.256 229 R C -1.550 174.656 176.300 -0.156 0.000 1.138 229 R CA -1.014 55.167 56.100 0.136 0.000 0.995 229 R CB 1.576 31.912 30.300 0.061 0.000 1.226 229 R HN 0.559 nan 8.270 nan 0.000 0.481 230 L N 1.242 122.258 121.223 -0.346 0.000 2.399 230 L HA 0.358 4.698 4.340 -0.000 0.000 0.265 230 L C 0.513 177.284 176.870 -0.165 0.000 1.089 230 L CA -0.884 53.743 54.840 -0.355 0.000 0.802 230 L CB 1.654 43.448 42.059 -0.442 0.000 1.180 230 L HN 0.867 nan 8.230 nan 0.000 0.454 231 S N -0.110 115.510 115.700 -0.133 0.000 2.617 231 S HA 0.154 4.624 4.470 -0.000 0.000 0.269 231 S C 1.102 175.660 174.600 -0.070 0.000 1.292 231 S CA -0.570 57.583 58.200 -0.079 0.000 1.010 231 S CB 1.469 64.631 63.200 -0.064 0.000 0.944 231 S HN 0.600 nan 8.310 nan 0.000 0.536 232 S N 1.660 117.332 115.700 -0.047 0.000 2.393 232 S HA -0.226 4.244 4.470 -0.000 0.000 0.234 232 S C 1.372 175.948 174.600 -0.040 0.000 1.064 232 S CA 2.162 60.340 58.200 -0.038 0.000 1.088 232 S CB -0.806 62.378 63.200 -0.026 0.000 0.939 232 S HN 0.997 nan 8.310 nan 0.000 0.448 233 D N -0.342 120.033 120.400 -0.041 0.000 2.340 233 D HA 0.256 4.896 4.640 -0.000 0.000 0.220 233 D C 1.108 177.380 176.300 -0.047 0.000 1.039 233 D CA 0.706 54.683 54.000 -0.038 0.000 0.866 233 D CB -0.819 39.962 40.800 -0.031 0.000 0.913 233 D HN 0.407 nan 8.370 nan 0.000 0.523 234 G N 0.749 109.507 108.800 -0.069 0.000 2.225 234 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.267 234 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.267 234 G C 0.849 175.705 174.900 -0.073 0.000 1.024 234 G CA 0.546 45.593 45.100 -0.090 0.000 0.784 234 G HN 0.454 nan 8.290 nan 0.000 0.507 235 K N -0.974 119.390 120.400 -0.061 0.000 2.354 235 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 235 K C 1.018 177.591 176.600 -0.045 0.000 1.038 235 K CA 0.525 56.786 56.287 -0.042 0.000 1.052 235 K CB 0.397 32.878 32.500 -0.032 0.000 0.861 235 K HN 0.624 nan 8.250 nan 0.000 0.535 236 Q N 0.078 119.838 119.800 -0.067 0.000 2.511 236 Q HA 0.442 4.782 4.340 -0.000 0.000 0.289 236 Q C -1.140 174.796 176.000 -0.107 0.000 1.021 236 Q CA -0.716 55.046 55.803 -0.067 0.000 0.785 236 Q CB 2.564 31.271 28.738 -0.052 0.000 1.472 236 Q HN -0.012 nan 8.270 nan 0.000 0.411 237 I N 1.817 122.336 120.570 -0.085 0.000 2.377 237 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 237 I C -0.628 175.451 176.117 -0.063 0.000 0.987 237 I CA -0.863 60.388 61.300 -0.082 0.000 1.185 237 I CB 1.206 39.215 38.000 0.014 0.000 1.341 237 I HN 0.356 nan 8.210 nan 0.000 0.455 238 I N 7.423 127.960 120.570 -0.056 0.000 2.328 238 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 238 I C 0.082 176.163 176.117 -0.059 0.000 1.012 238 I CA -0.335 60.928 61.300 -0.061 0.000 1.195 238 I CB 0.758 38.731 38.000 -0.046 0.000 1.350 238 I HN 0.398 nan 8.210 nan 0.000 0.464 239 I N 5.797 126.296 120.570 -0.117 0.000 2.353 239 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 239 I C 0.343 176.327 176.117 -0.223 0.000 0.992 239 I CA -0.094 61.122 61.300 -0.141 0.000 1.268 239 I CB 1.396 39.292 38.000 -0.175 0.000 1.387 239 I HN 0.471 nan 8.210 nan 0.000 0.478 240 T N 5.494 119.944 114.554 -0.174 0.000 2.797 240 T HA 0.740 5.090 4.350 -0.000 0.000 0.279 240 T C -0.364 174.232 174.700 -0.173 0.000 0.991 240 T CA -0.595 61.377 62.100 -0.213 0.000 0.979 240 T CB 1.683 70.461 68.868 -0.151 0.000 0.943 240 T HN 0.704 nan 8.240 nan 0.000 0.444 241 A N 2.285 124.982 122.820 -0.205 0.000 2.475 241 A HA 0.774 5.094 4.320 -0.000 0.000 0.301 241 A C -0.232 177.360 177.584 0.013 0.000 1.059 241 A CA -0.846 51.157 52.037 -0.056 0.000 0.710 241 A CB 1.438 20.396 19.000 -0.071 0.000 1.288 241 A HN 0.646 nan 8.150 nan 0.000 0.408 242 T N 2.415 117.035 114.554 0.111 0.000 2.767 242 T HA 0.482 4.832 4.350 -0.000 0.000 0.284 242 T C -0.025 174.782 174.700 0.178 0.000 0.973 242 T CA -0.094 62.064 62.100 0.096 0.000 0.996 242 T CB 0.692 69.622 68.868 0.104 0.000 0.927 242 T HN 0.641 nan 8.240 nan 0.000 0.456 243 M N 4.525 124.194 119.600 0.115 0.000 2.274 243 M HA 0.580 5.060 4.480 -0.000 0.000 0.344 243 M C -0.591 175.754 176.300 0.076 0.000 1.161 243 M CA -0.113 55.238 55.300 0.085 0.000 1.126 243 M CB 0.294 32.869 32.600 -0.041 0.000 1.522 243 M HN 0.622 nan 8.290 nan 0.000 0.461 244 M N 0.992 120.628 119.600 0.060 0.000 2.738 244 M HA 0.620 5.100 4.480 -0.000 0.000 0.282 244 M C 0.620 176.923 176.300 0.005 0.000 1.149 244 M CA -0.861 54.463 55.300 0.039 0.000 1.010 244 M CB 0.441 33.068 32.600 0.045 0.000 1.721 244 M HN 0.724 nan 8.290 nan 0.000 0.567 245 G N 0.149 108.949 108.800 -0.000 0.000 2.531 245 G HA2 0.517 4.477 3.960 -0.000 0.000 0.253 245 G HA3 0.517 4.477 3.960 -0.000 0.000 0.253 245 G C 0.223 175.107 174.900 -0.026 0.000 1.439 245 G CA 0.413 45.502 45.100 -0.017 0.000 1.056 245 G HN 0.748 nan 8.290 nan 0.000 0.555 246 T N -4.250 110.290 114.554 -0.023 0.000 1.701 246 T HA 0.563 4.913 4.350 -0.000 0.000 0.180 246 T C 0.686 175.407 174.700 0.035 0.000 0.686 246 T CA 0.981 63.079 62.100 -0.003 0.000 1.314 246 T CB 0.790 69.633 68.868 -0.043 0.000 3.356 246 T HN 1.808 nan 8.240 nan 0.000 0.410 247 A N -0.230 122.572 122.820 -0.030 0.000 2.359 247 A HA 0.606 4.926 4.320 -0.000 0.000 0.221 247 A C 0.117 177.591 177.584 -0.184 0.000 2.850 247 A CA 0.361 52.331 52.037 -0.112 0.000 1.649 247 A CB -1.106 17.797 19.000 -0.163 0.000 0.269 247 A HN 2.085 nan 8.150 nan 0.000 0.616 248 I N 0.000 120.498 120.570 -0.120 0.000 2.984 248 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 248 I CA 0.000 nan 61.300 nan 0.000 1.566 248 I CB 0.000 nan 38.000 nan 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494