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 2wqu_1_C DATA FIRST_RESID 36 DATA SEQUENCE ETITVPTPIK QIFSDDAFAE TIKDNLKKKS VTDAVTQNEL NSIDQIIANN DATA SEQUENCE SDIKSVQGIQ YLPNVTKLFL NGNKLTDIKP LANLKNLGWL FLDENKVKDL DATA SEQUENCE SSLKDLKKLK SLSLEHNGIS DINGLVHLPQ LESLYLGNNK ITDITVLSRL DATA SEQUENCE TKLDTLSLED NQISDIVPLA GLTKLQNLYL SKNHISDLRA LAGLKNLDVL DATA SEQUENCE ELFSQECLNK PIXXXXXXXX PNTVKNTDGS LVTPEIISDD GDYEKPNXXX DATA SEQUENCE XXXXXXXXVS FIFYQPVTIG KAKARFHGRV TQP 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 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.723 176.600 0.205 0.000 1.382 36 E CA 0.000 56.431 56.400 0.052 0.000 0.976 36 E CB 0.000 29.716 29.700 0.026 0.000 0.812 37 T N 0.854 115.567 114.554 0.264 0.000 2.916 37 T HA 0.649 4.998 4.350 -0.001 0.000 0.292 37 T C -1.090 173.675 174.700 0.108 0.000 1.064 37 T CA -0.825 61.415 62.100 0.234 0.000 1.011 37 T CB 1.410 70.340 68.868 0.102 0.000 1.152 37 T HN 0.248 nan 8.240 nan 0.000 0.510 38 I N 2.640 123.155 120.570 -0.091 0.000 2.307 38 I HA 0.421 4.591 4.170 -0.001 0.000 0.289 38 I C 1.203 177.260 176.117 -0.099 0.000 1.021 38 I CA -0.555 60.608 61.300 -0.227 0.000 1.224 38 I CB 1.389 39.141 38.000 -0.415 0.000 1.376 38 I HN 0.765 nan 8.210 nan 0.000 0.470 39 T N 3.229 117.742 114.554 -0.068 0.000 2.904 39 T HA 0.048 4.397 4.350 -0.001 0.000 0.267 39 T C 0.837 175.514 174.700 -0.040 0.000 1.059 39 T CA 0.894 62.972 62.100 -0.036 0.000 1.137 39 T CB -0.456 68.399 68.868 -0.021 0.000 0.879 39 T HN 0.641 nan 8.240 nan 0.000 0.467 40 V N -2.521 117.360 119.914 -0.056 0.000 3.001 40 V HA 0.701 4.820 4.120 -0.001 0.000 0.314 40 V C -3.254 172.804 176.094 -0.060 0.000 1.099 40 V CA -3.453 58.819 62.300 -0.047 0.000 0.989 40 V CB 1.536 33.336 31.823 -0.039 0.000 1.040 40 V HN -0.178 nan 8.190 nan 0.000 0.434 41 P HA 0.314 nan 4.420 nan 0.000 0.263 41 P C -0.428 176.842 177.300 -0.050 0.000 1.195 41 P CA 0.651 63.725 63.100 -0.043 0.000 0.762 41 P CB 0.229 31.912 31.700 -0.027 0.000 0.799 42 T N 4.769 119.286 114.554 -0.061 0.000 2.861 42 T HA 0.439 4.788 4.350 -0.001 0.000 0.287 42 T C -2.665 172.013 174.700 -0.038 0.000 1.003 42 T CA -1.979 60.082 62.100 -0.065 0.000 0.977 42 T CB 1.353 70.150 68.868 -0.117 0.000 0.996 42 T HN 0.085 nan 8.240 nan 0.000 0.448 43 P HA 0.174 nan 4.420 nan 0.000 0.265 43 P C 0.785 178.101 177.300 0.027 0.000 1.187 43 P CA -0.003 63.099 63.100 0.003 0.000 0.766 43 P CB 0.413 32.115 31.700 0.003 0.000 0.820 44 I N 2.397 123.009 120.570 0.070 0.000 2.208 44 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 44 I C 2.339 178.582 176.117 0.209 0.000 1.097 44 I CA 1.539 62.948 61.300 0.181 0.000 1.363 44 I CB -0.434 37.650 38.000 0.140 0.000 1.051 44 I HN 0.488 nan 8.210 nan 0.000 0.413 45 K N 0.997 121.467 120.400 0.116 0.000 2.113 45 K HA -0.260 4.059 4.320 -0.001 0.000 0.208 45 K C 1.992 178.640 176.600 0.080 0.000 1.047 45 K CA 1.738 58.087 56.287 0.104 0.000 0.928 45 K CB -0.022 32.514 32.500 0.061 0.000 0.716 45 K HN 0.447 nan 8.250 nan 0.000 0.446 46 Q N -0.289 119.530 119.800 0.032 0.000 2.398 46 Q HA 0.060 4.399 4.340 -0.001 0.000 0.204 46 Q C 1.906 177.866 176.000 -0.066 0.000 0.932 46 Q CA 0.538 56.335 55.803 -0.009 0.000 0.916 46 Q CB 0.292 29.015 28.738 -0.024 0.000 1.024 46 Q HN 0.378 nan 8.270 nan 0.000 0.504 47 I N -0.769 119.717 120.570 -0.140 0.000 2.429 47 I HA -0.046 4.123 4.170 -0.001 0.000 0.247 47 I C 0.029 175.873 176.117 -0.454 0.000 1.099 47 I CA 0.535 61.596 61.300 -0.399 0.000 1.422 47 I CB 0.331 37.900 38.000 -0.718 0.000 1.112 47 I HN -0.007 nan 8.210 nan 0.000 0.430 48 F N 1.333 121.346 119.950 0.106 0.000 2.332 48 F HA 0.204 4.730 4.527 -0.001 0.000 0.368 48 F C 1.576 177.457 175.800 0.136 0.000 1.110 48 F CA -0.682 57.421 58.000 0.172 0.000 1.087 48 F CB 0.989 40.087 39.000 0.163 0.000 1.235 48 F HN -0.090 nan 8.300 nan 0.000 0.470 49 S N 0.312 116.160 115.700 0.247 0.000 2.355 49 S HA -0.167 4.302 4.470 -0.001 0.000 0.222 49 S C 0.704 175.405 174.600 0.169 0.000 1.031 49 S CA 0.657 58.953 58.200 0.160 0.000 0.993 49 S CB -0.319 62.947 63.200 0.109 0.000 0.859 49 S HN 0.651 nan 8.310 nan 0.000 0.453 50 D N 1.856 122.382 120.400 0.210 0.000 2.434 50 D HA 0.029 4.668 4.640 -0.001 0.000 0.252 50 D C -0.165 176.249 176.300 0.191 0.000 1.185 50 D CA 0.138 54.246 54.000 0.181 0.000 0.886 50 D CB 0.858 41.769 40.800 0.185 0.000 1.148 50 D HN 0.143 nan 8.370 nan 0.000 0.483 51 D N 3.352 123.827 120.400 0.125 0.000 2.117 51 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 51 D C 1.916 178.268 176.300 0.087 0.000 0.987 51 D CA 1.374 55.431 54.000 0.095 0.000 0.829 51 D CB -0.177 40.661 40.800 0.064 0.000 0.961 51 D HN 0.554 nan 8.370 nan 0.000 0.460 52 A N 0.073 122.952 122.820 0.098 0.000 1.940 52 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 52 A C 2.045 179.705 177.584 0.125 0.000 1.176 52 A CA 1.113 53.206 52.037 0.093 0.000 0.631 52 A CB -0.886 18.171 19.000 0.094 0.000 0.814 52 A HN 0.267 nan 8.150 nan 0.000 0.446 53 F N 0.522 120.468 119.950 -0.008 0.000 2.234 53 F HA 0.161 4.687 4.527 -0.001 0.000 0.296 53 F C 2.488 178.190 175.800 -0.163 0.000 1.089 53 F CA 0.496 58.461 58.000 -0.060 0.000 1.343 53 F CB -0.518 38.481 39.000 -0.002 0.000 1.040 53 F HN 0.241 nan 8.300 nan 0.000 0.498 54 A N -0.138 122.625 122.820 -0.096 0.000 1.908 54 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 54 A C 2.093 179.548 177.584 -0.215 0.000 1.181 54 A CA 1.929 53.858 52.037 -0.179 0.000 0.627 54 A CB -0.880 18.157 19.000 0.062 0.000 0.818 54 A HN 0.405 nan 8.150 nan 0.000 0.445 55 E N -0.318 119.812 120.200 -0.118 0.000 2.077 55 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 55 E C 2.046 178.554 176.600 -0.154 0.000 0.989 55 E CA 1.916 58.256 56.400 -0.099 0.000 0.800 55 E CB -0.525 29.151 29.700 -0.040 0.000 0.746 55 E HN 0.552 nan 8.360 nan 0.000 0.452 56 T N 1.085 115.520 114.554 -0.199 0.000 2.720 56 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 56 T C 1.694 176.196 174.700 -0.330 0.000 1.037 56 T CA 1.260 63.229 62.100 -0.219 0.000 1.144 56 T CB -0.125 68.636 68.868 -0.178 0.000 0.864 56 T HN 0.116 nan 8.240 nan 0.000 0.444 57 I N 1.430 121.666 120.570 -0.557 0.000 2.252 57 I HA -0.086 4.083 4.170 -0.001 0.000 0.245 57 I C 2.491 178.434 176.117 -0.289 0.000 1.102 57 I CA 1.238 62.209 61.300 -0.549 0.000 1.385 57 I CB -1.061 36.376 38.000 -0.939 0.000 1.064 57 I HN 0.285 nan 8.210 nan 0.000 0.414 58 K N 1.144 121.406 120.400 -0.230 0.000 2.020 58 K HA -0.255 4.064 4.320 -0.001 0.000 0.212 58 K C 1.543 178.081 176.600 -0.103 0.000 1.050 58 K CA 2.207 58.419 56.287 -0.126 0.000 0.929 58 K CB -0.084 32.360 32.500 -0.093 0.000 0.714 58 K HN 0.250 nan 8.250 nan 0.000 0.443 59 D N 0.312 120.646 120.400 -0.109 0.000 2.183 59 D HA -0.137 4.502 4.640 -0.001 0.000 0.203 59 D C 1.787 178.039 176.300 -0.079 0.000 0.969 59 D CA 0.567 54.519 54.000 -0.080 0.000 0.842 59 D CB -0.490 40.267 40.800 -0.071 0.000 0.957 59 D HN 0.333 nan 8.370 nan 0.000 0.484 60 N N 0.860 119.498 118.700 -0.104 0.000 2.120 60 N HA -0.117 4.622 4.740 -0.001 0.000 0.188 60 N C 1.495 176.963 175.510 -0.071 0.000 1.024 60 N CA 0.659 53.655 53.050 -0.089 0.000 0.852 60 N CB -0.038 38.378 38.487 -0.118 0.000 1.003 60 N HN 0.207 nan 8.380 nan 0.000 0.424 61 L N 0.707 121.884 121.223 -0.076 0.000 2.611 61 L HA 0.169 4.509 4.340 -0.001 0.000 0.229 61 L C 0.374 177.219 176.870 -0.042 0.000 1.137 61 L CA 0.057 54.866 54.840 -0.052 0.000 0.901 61 L CB -0.008 42.022 42.059 -0.049 0.000 1.098 61 L HN 0.039 nan 8.230 nan 0.000 0.456 62 K N -0.035 120.338 120.400 -0.046 0.000 3.071 62 K HA -0.162 4.158 4.320 -0.001 0.000 0.265 62 K C -0.183 176.397 176.600 -0.032 0.000 1.060 62 K CA 0.554 56.819 56.287 -0.037 0.000 0.767 62 K CB -1.076 31.406 32.500 -0.030 0.000 1.241 62 K HN 0.171 nan 8.250 nan 0.000 0.486 63 K N 1.049 121.427 120.400 -0.037 0.000 2.126 63 K HA 0.124 4.443 4.320 -0.001 0.000 0.257 63 K C 1.195 177.779 176.600 -0.027 0.000 1.007 63 K CA -0.204 56.066 56.287 -0.029 0.000 0.928 63 K CB 0.960 33.442 32.500 -0.030 0.000 1.013 63 K HN 0.091 nan 8.250 nan 0.000 0.473 64 K N 0.057 120.445 120.400 -0.020 0.000 2.167 64 K HA -0.049 4.270 4.320 -0.001 0.000 0.203 64 K C 0.351 176.941 176.600 -0.016 0.000 1.052 64 K CA 0.629 56.906 56.287 -0.017 0.000 0.956 64 K CB 0.324 32.816 32.500 -0.013 0.000 0.735 64 K HN 0.475 nan 8.250 nan 0.000 0.451 65 S N -1.488 114.203 115.700 -0.016 0.000 2.552 65 S HA 0.127 4.596 4.470 -0.001 0.000 0.272 65 S C 0.598 175.192 174.600 -0.011 0.000 1.150 65 S CA -0.471 57.722 58.200 -0.012 0.000 0.849 65 S CB 1.507 64.703 63.200 -0.007 0.000 1.113 65 S HN 0.023 nan 8.310 nan 0.000 0.458 66 V N 1.454 121.364 119.914 -0.007 0.000 2.867 66 V HA 0.013 4.132 4.120 -0.001 0.000 0.260 66 V C 1.982 178.085 176.094 0.015 0.000 1.099 66 V CA 2.153 64.454 62.300 0.002 0.000 1.122 66 V CB -2.041 29.787 31.823 0.008 0.000 0.708 66 V HN 1.029 nan 8.190 nan 0.000 0.490 67 T N -3.019 111.541 114.554 0.009 0.000 3.129 67 T HA 0.103 4.452 4.350 -0.001 0.000 0.251 67 T C 0.217 174.920 174.700 0.006 0.000 1.117 67 T CA -0.068 62.038 62.100 0.010 0.000 1.034 67 T CB -0.645 68.227 68.868 0.006 0.000 0.968 67 T HN 0.481 nan 8.240 nan 0.000 0.526 68 D N 2.319 122.721 120.400 0.004 0.000 2.345 68 D HA 0.569 5.208 4.640 -0.001 0.000 0.247 68 D C 0.199 176.501 176.300 0.004 0.000 1.108 68 D CA -0.215 53.785 54.000 0.000 0.000 0.894 68 D CB 1.110 41.908 40.800 -0.004 0.000 1.203 68 D HN 0.449 nan 8.370 nan 0.000 0.430 69 A N 1.394 124.212 122.820 -0.002 0.000 2.407 69 A HA 0.489 4.808 4.320 -0.001 0.000 0.248 69 A C 0.032 177.615 177.584 -0.003 0.000 1.082 69 A CA -0.416 51.617 52.037 -0.006 0.000 0.785 69 A CB 0.266 19.258 19.000 -0.013 0.000 1.020 69 A HN 0.453 nan 8.150 nan 0.000 0.489 70 V N 0.265 120.178 119.914 -0.003 0.000 2.735 70 V HA 0.852 4.971 4.120 -0.001 0.000 0.310 70 V C 0.098 176.183 176.094 -0.016 0.000 1.061 70 V CA -0.033 62.268 62.300 0.003 0.000 0.913 70 V CB 1.096 32.940 31.823 0.035 0.000 1.005 70 V HN 1.236 nan 8.190 nan 0.000 0.428 71 T N 0.228 114.776 114.554 -0.011 0.000 2.912 71 T HA 0.402 4.752 4.350 -0.001 0.000 0.280 71 T C 0.739 175.433 174.700 -0.011 0.000 0.989 71 T CA 0.142 62.230 62.100 -0.019 0.000 0.995 71 T CB 1.685 70.546 68.868 -0.011 0.000 1.077 71 T HN 0.751 nan 8.240 nan 0.000 0.531 72 Q N 0.544 120.336 119.800 -0.014 0.000 2.167 72 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 72 Q C 2.072 178.088 176.000 0.026 0.000 0.970 72 Q CA 1.898 57.706 55.803 0.009 0.000 0.855 72 Q CB -0.799 27.946 28.738 0.012 0.000 0.911 72 Q HN 0.821 nan 8.270 nan 0.000 0.438 73 N N 0.030 118.740 118.700 0.016 0.000 2.104 73 N HA -0.180 4.559 4.740 -0.001 0.000 0.190 73 N C 1.317 176.839 175.510 0.020 0.000 1.024 73 N CA 1.813 54.874 53.050 0.018 0.000 0.853 73 N CB -0.009 38.484 38.487 0.010 0.000 1.008 73 N HN 0.374 nan 8.380 nan 0.000 0.424 74 E N -0.164 120.046 120.200 0.017 0.000 2.051 74 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 74 E C 2.010 178.628 176.600 0.031 0.000 0.991 74 E CA 0.935 57.346 56.400 0.017 0.000 0.799 74 E CB -0.159 29.548 29.700 0.012 0.000 0.748 74 E HN 0.387 nan 8.360 nan 0.000 0.449 75 L N 1.242 122.495 121.223 0.050 0.000 2.131 75 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 75 L C 1.781 178.698 176.870 0.079 0.000 1.092 75 L CA 0.645 55.536 54.840 0.085 0.000 0.759 75 L CB -0.398 41.738 42.059 0.127 0.000 0.903 75 L HN 0.134 nan 8.230 nan 0.000 0.435 76 N N -0.429 118.308 118.700 0.062 0.000 2.459 76 N HA -0.120 4.620 4.740 -0.001 0.000 0.181 76 N C 1.987 177.520 175.510 0.039 0.000 1.046 76 N CA 1.288 54.370 53.050 0.054 0.000 0.904 76 N CB -0.134 38.380 38.487 0.045 0.000 0.964 76 N HN 0.350 nan 8.380 nan 0.000 0.444 77 S N -0.275 115.443 115.700 0.031 0.000 2.527 77 S HA 0.108 4.577 4.470 -0.001 0.000 0.222 77 S C 0.769 175.379 174.600 0.016 0.000 0.985 77 S CA -0.195 58.016 58.200 0.019 0.000 0.921 77 S CB -0.266 62.941 63.200 0.011 0.000 0.772 77 S HN 0.144 nan 8.310 nan 0.000 0.529 78 I N 2.876 123.460 120.570 0.024 0.000 2.421 78 I HA 0.157 4.326 4.170 -0.001 0.000 0.291 78 I C 1.091 177.221 176.117 0.022 0.000 1.089 78 I CA 0.015 61.325 61.300 0.018 0.000 1.354 78 I CB 0.874 38.887 38.000 0.022 0.000 1.413 78 I HN 0.219 nan 8.210 nan 0.000 0.513 79 D N 4.623 125.028 120.400 0.009 0.000 2.380 79 D HA -0.006 4.633 4.640 -0.001 0.000 0.212 79 D C 0.479 176.776 176.300 -0.005 0.000 1.021 79 D CA 0.592 54.595 54.000 0.005 0.000 0.884 79 D CB 0.619 41.416 40.800 -0.004 0.000 1.001 79 D HN 0.580 nan 8.370 nan 0.000 0.506 80 Q N 0.053 119.851 119.800 -0.005 0.000 2.345 80 Q HA 0.525 4.864 4.340 -0.001 0.000 0.275 80 Q C -1.765 174.250 176.000 0.024 0.000 1.063 80 Q CA -0.763 55.041 55.803 0.000 0.000 0.819 80 Q CB 1.742 30.476 28.738 -0.006 0.000 1.356 80 Q HN 0.119 nan 8.270 nan 0.000 0.418 81 I N 4.659 125.264 120.570 0.057 0.000 2.468 81 I HA 0.383 4.553 4.170 -0.001 0.000 0.285 81 I C -0.767 175.446 176.117 0.160 0.000 1.039 81 I CA -0.481 60.867 61.300 0.080 0.000 1.074 81 I CB 1.783 39.843 38.000 0.100 0.000 1.228 81 I HN 0.540 nan 8.210 nan 0.000 0.436 82 I N 6.071 126.716 120.570 0.126 0.000 2.307 82 I HA 0.538 4.707 4.170 -0.001 0.000 0.289 82 I C 0.404 176.574 176.117 0.089 0.000 1.021 82 I CA -0.217 61.162 61.300 0.131 0.000 1.224 82 I CB 1.409 39.417 38.000 0.012 0.000 1.376 82 I HN 0.675 nan 8.210 nan 0.000 0.470 83 A N 5.453 128.349 122.820 0.127 0.000 3.365 83 A HA 0.372 4.691 4.320 -0.001 0.000 0.258 83 A C -0.465 177.181 177.584 0.103 0.000 0.964 83 A CA -0.692 51.411 52.037 0.110 0.000 0.988 83 A CB -0.155 18.945 19.000 0.167 0.000 1.193 83 A HN 0.631 nan 8.150 nan 0.000 0.508 84 N N 1.661 120.406 118.700 0.075 0.000 2.530 84 N HA 0.161 4.900 4.740 -0.001 0.000 0.277 84 N C -0.107 175.430 175.510 0.045 0.000 1.168 84 N CA -0.060 53.031 53.050 0.067 0.000 0.979 84 N CB 0.460 38.973 38.487 0.043 0.000 1.141 84 N HN 0.384 nan 8.380 nan 0.000 0.459 85 N N -0.308 118.418 118.700 0.043 0.000 2.721 85 N HA -0.155 4.585 4.740 -0.001 0.000 0.249 85 N C -0.352 175.175 175.510 0.028 0.000 1.072 85 N CA 0.636 53.703 53.050 0.027 0.000 0.710 85 N CB -1.207 37.288 38.487 0.013 0.000 0.993 85 N HN 0.436 nan 8.380 nan 0.000 0.547 86 S N -0.652 115.072 115.700 0.041 0.000 2.540 86 S HA 0.041 4.510 4.470 -0.001 0.000 0.218 86 S C 0.330 174.957 174.600 0.045 0.000 0.977 86 S CA -0.038 58.189 58.200 0.044 0.000 0.918 86 S CB 0.527 63.766 63.200 0.064 0.000 0.806 86 S HN 0.470 nan 8.310 nan 0.000 0.496 87 D N 1.133 121.556 120.400 0.039 0.000 2.699 87 D HA -0.152 4.487 4.640 -0.001 0.000 0.239 87 D C -0.783 175.542 176.300 0.041 0.000 1.136 87 D CA 0.300 54.321 54.000 0.034 0.000 0.668 87 D CB -1.511 39.306 40.800 0.028 0.000 1.060 87 D HN 0.412 nan 8.370 nan 0.000 0.429 88 I N 0.727 121.324 120.570 0.044 0.000 2.337 88 I HA 0.089 4.258 4.170 -0.001 0.000 0.291 88 I C 1.605 177.727 176.117 0.008 0.000 1.046 88 I CA -0.205 61.119 61.300 0.040 0.000 1.324 88 I CB 1.106 39.128 38.000 0.036 0.000 1.409 88 I HN 0.003 nan 8.210 nan 0.000 0.494 89 K N 2.724 123.133 120.400 0.015 0.000 2.361 89 K HA 0.140 4.459 4.320 -0.001 0.000 0.196 89 K C 0.365 176.956 176.600 -0.015 0.000 1.039 89 K CA 0.329 56.619 56.287 0.005 0.000 1.001 89 K CB 0.372 32.883 32.500 0.019 0.000 0.795 89 K HN 0.494 nan 8.250 nan 0.000 0.495 90 S N 0.010 115.691 115.700 -0.032 0.000 2.562 90 S HA 0.189 4.659 4.470 -0.001 0.000 0.274 90 S C -0.526 173.973 174.600 -0.169 0.000 1.160 90 S CA -0.910 57.255 58.200 -0.058 0.000 0.933 90 S CB 1.549 64.751 63.200 0.003 0.000 1.100 90 S HN 0.014 nan 8.310 nan 0.000 0.468 91 V N 2.352 122.101 119.914 -0.276 0.000 3.063 91 V HA 0.503 4.622 4.120 -0.001 0.000 0.379 91 V C 0.233 176.235 176.094 -0.154 0.000 1.310 91 V CA -0.360 61.589 62.300 -0.584 0.000 1.333 91 V CB -0.414 31.035 31.823 -0.623 0.000 1.331 91 V HN 0.712 nan 8.190 nan 0.000 0.527 92 Q N 1.490 121.306 119.800 0.027 0.000 2.332 92 Q HA 0.543 4.882 4.340 -0.001 0.000 0.263 92 Q C 1.279 177.429 176.000 0.250 0.000 0.979 92 Q CA 1.660 57.526 55.803 0.105 0.000 0.885 92 Q CB 0.909 29.692 28.738 0.074 0.000 1.218 92 Q HN 0.955 nan 8.270 nan 0.000 0.405 93 G N 3.347 112.237 108.800 0.149 0.000 2.232 93 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.226 93 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.226 93 G C 0.718 175.828 174.900 0.350 0.000 0.996 93 G CA 0.164 45.306 45.100 0.069 0.000 0.626 93 G HN 0.671 nan 8.290 nan 0.000 0.509 94 I N 1.134 121.993 120.570 0.483 0.000 2.916 94 I HA -0.087 4.082 4.170 -0.001 0.000 0.267 94 I C 2.478 178.712 176.117 0.195 0.000 1.263 94 I CA 1.768 63.349 61.300 0.468 0.000 1.471 94 I CB 0.042 38.234 38.000 0.319 0.000 1.089 94 I HN 0.340 nan 8.210 nan 0.000 0.468 95 Q N -0.177 119.626 119.800 0.005 0.000 2.234 95 Q HA -0.213 4.126 4.340 -0.001 0.000 0.206 95 Q C 1.174 177.053 176.000 -0.203 0.000 0.980 95 Q CA 1.740 57.437 55.803 -0.177 0.000 0.869 95 Q CB -0.302 28.209 28.738 -0.378 0.000 0.912 95 Q HN 0.633 nan 8.270 nan 0.000 0.436 96 Y N -1.037 119.307 120.300 0.073 0.000 2.471 96 Y HA 0.118 4.668 4.550 -0.001 0.000 0.286 96 Y C -0.215 175.741 175.900 0.092 0.000 1.188 96 Y CA -0.378 57.756 58.100 0.056 0.000 1.286 96 Y CB 0.556 39.023 38.460 0.012 0.000 1.072 96 Y HN -0.017 nan 8.280 nan 0.000 0.517 97 L N 2.484 123.838 121.223 0.218 0.000 2.426 97 L HA 0.288 4.627 4.340 -0.001 0.000 0.255 97 L C -1.706 175.230 176.870 0.109 0.000 1.080 97 L CA -1.932 53.011 54.840 0.172 0.000 0.960 97 L CB 0.833 43.008 42.059 0.194 0.000 1.326 97 L HN -0.112 nan 8.230 nan 0.000 0.441 98 P HA 0.003 nan 4.420 nan 0.000 0.237 98 P C 0.325 177.656 177.300 0.051 0.000 1.178 98 P CA 0.773 63.909 63.100 0.059 0.000 0.766 98 P CB 0.527 32.259 31.700 0.053 0.000 0.876 99 N N -0.693 118.041 118.700 0.055 0.000 2.184 99 N HA 0.038 4.777 4.740 -0.001 0.000 0.206 99 N C 0.106 175.641 175.510 0.042 0.000 1.151 99 N CA -0.130 52.947 53.050 0.044 0.000 0.878 99 N CB 0.815 39.326 38.487 0.040 0.000 1.014 99 N HN 0.010 nan 8.380 nan 0.000 0.512 100 V N 2.692 122.636 119.914 0.049 0.000 2.485 100 V HA 0.019 4.138 4.120 -0.001 0.000 0.287 100 V C 1.447 177.561 176.094 0.034 0.000 1.022 100 V CA 0.849 63.173 62.300 0.041 0.000 1.067 100 V CB 0.574 32.431 31.823 0.057 0.000 0.967 100 V HN 0.396 nan 8.190 nan 0.000 0.479 101 T N 3.381 117.947 114.554 0.021 0.000 3.015 101 T HA 0.300 4.649 4.350 -0.001 0.000 0.250 101 T C 0.506 175.219 174.700 0.023 0.000 1.057 101 T CA 0.083 62.207 62.100 0.040 0.000 1.066 101 T CB 0.081 68.977 68.868 0.047 0.000 0.959 101 T HN 0.625 nan 8.240 nan 0.000 0.488 102 K N 0.957 121.311 120.400 -0.077 0.000 2.545 102 K HA 0.581 4.900 4.320 -0.001 0.000 0.252 102 K C -1.718 174.695 176.600 -0.312 0.000 0.948 102 K CA -0.452 55.680 56.287 -0.259 0.000 0.827 102 K CB 2.447 34.717 32.500 -0.384 0.000 1.128 102 K HN 0.123 nan 8.250 nan 0.000 0.429 103 L N 4.520 125.519 121.223 -0.375 0.000 2.318 103 L HA 0.452 4.792 4.340 -0.001 0.000 0.277 103 L C -1.281 175.383 176.870 -0.342 0.000 1.008 103 L CA -0.701 54.006 54.840 -0.223 0.000 0.846 103 L CB 0.513 42.546 42.059 -0.044 0.000 1.220 103 L HN 0.564 nan 8.230 nan 0.000 0.423 104 F N 5.451 125.443 119.950 0.070 0.000 2.303 104 F HA 0.338 4.864 4.527 -0.001 0.000 0.368 104 F C 0.382 176.235 175.800 0.088 0.000 1.105 104 F CA -0.360 57.677 58.000 0.062 0.000 1.153 104 F CB 0.684 39.633 39.000 -0.085 0.000 1.362 104 F HN 0.299 nan 8.300 nan 0.000 0.511 105 L N 2.939 124.311 121.223 0.248 0.000 3.168 105 L HA 0.295 4.634 4.340 -0.001 0.000 0.277 105 L C -0.195 176.771 176.870 0.160 0.000 1.308 105 L CA -0.389 54.550 54.840 0.165 0.000 0.976 105 L CB -0.401 41.715 42.059 0.094 0.000 1.383 105 L HN 0.400 nan 8.230 nan 0.000 0.572 106 N N 1.347 120.167 118.700 0.200 0.000 2.520 106 N HA 0.324 5.063 4.740 -0.001 0.000 0.273 106 N C 1.116 176.684 175.510 0.096 0.000 1.155 106 N CA 0.922 54.068 53.050 0.161 0.000 0.967 106 N CB 1.393 39.996 38.487 0.194 0.000 1.092 106 N HN 0.416 nan 8.380 nan 0.000 0.457 107 G N 0.876 109.717 108.800 0.068 0.000 2.182 107 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.248 107 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.248 107 G C 0.046 174.967 174.900 0.036 0.000 1.042 107 G CA -0.254 44.868 45.100 0.037 0.000 0.775 107 G HN 0.594 nan 8.290 nan 0.000 0.501 108 N N -0.573 118.151 118.700 0.040 0.000 2.776 108 N HA 0.506 5.245 4.740 -0.001 0.000 0.319 108 N C 0.511 176.035 175.510 0.023 0.000 1.316 108 N CA -0.562 52.507 53.050 0.032 0.000 0.890 108 N CB 0.592 39.098 38.487 0.032 0.000 1.165 108 N HN 0.191 nan 8.380 nan 0.000 0.596 109 K N 0.775 121.185 120.400 0.017 0.000 3.010 109 K HA 0.399 4.718 4.320 -0.001 0.000 0.211 109 K C -0.557 176.046 176.600 0.006 0.000 1.146 109 K CA -0.119 56.176 56.287 0.014 0.000 1.070 109 K CB 0.095 32.604 32.500 0.014 0.000 0.908 109 K HN 0.235 nan 8.250 nan 0.000 0.463 110 L N 0.821 122.045 121.223 0.002 0.000 2.319 110 L HA 0.120 4.459 4.340 -0.001 0.000 0.280 110 L C 0.969 177.837 176.870 -0.003 0.000 1.099 110 L CA 0.094 54.928 54.840 -0.010 0.000 0.828 110 L CB 1.159 43.205 42.059 -0.022 0.000 1.150 110 L HN 0.264 nan 8.230 nan 0.000 0.442 111 T N -0.738 113.813 114.554 -0.006 0.000 3.056 111 T HA 0.004 4.354 4.350 -0.001 0.000 0.241 111 T C 0.161 174.857 174.700 -0.007 0.000 1.006 111 T CA 0.028 62.127 62.100 -0.002 0.000 1.115 111 T CB 0.102 68.970 68.868 0.000 0.000 0.939 111 T HN 0.479 nan 8.240 nan 0.000 0.462 112 D N 2.019 122.411 120.400 -0.013 0.000 2.396 112 D HA 0.241 4.880 4.640 -0.001 0.000 0.225 112 D C 0.556 176.841 176.300 -0.025 0.000 1.121 112 D CA -0.637 53.353 54.000 -0.016 0.000 0.853 112 D CB 0.362 41.153 40.800 -0.015 0.000 1.043 112 D HN 0.434 nan 8.370 nan 0.000 0.500 113 I N 0.933 121.492 120.570 -0.019 0.000 3.889 113 I HA 0.302 4.471 4.170 -0.001 0.000 0.332 113 I C 1.588 177.694 176.117 -0.019 0.000 1.493 113 I CA -0.612 60.675 61.300 -0.022 0.000 1.158 113 I CB 0.261 38.254 38.000 -0.012 0.000 1.117 113 I HN 0.148 nan 8.210 nan 0.000 0.411 114 K N 2.414 122.802 120.400 -0.019 0.000 2.097 114 K HA -0.001 4.318 4.320 -0.001 0.000 0.206 114 K C -0.622 175.962 176.600 -0.027 0.000 1.049 114 K CA 1.487 57.762 56.287 -0.020 0.000 0.933 114 K CB -0.818 31.671 32.500 -0.019 0.000 0.717 114 K HN 0.264 nan 8.250 nan 0.000 0.442 115 P HA -0.160 nan 4.420 nan 0.000 0.220 115 P C 0.481 177.766 177.300 -0.025 0.000 1.144 115 P CA 1.131 64.210 63.100 -0.035 0.000 0.800 115 P CB 0.031 31.711 31.700 -0.033 0.000 0.772 116 L N -2.240 118.972 121.223 -0.018 0.000 2.599 116 L HA 0.108 4.447 4.340 -0.001 0.000 0.230 116 L C 2.211 179.077 176.870 -0.006 0.000 1.141 116 L CA 0.307 55.144 54.840 -0.005 0.000 0.877 116 L CB -0.806 41.252 42.059 -0.001 0.000 1.009 116 L HN -0.058 nan 8.230 nan 0.000 0.447 117 A N 0.576 123.386 122.820 -0.016 0.000 1.972 117 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 117 A C 1.785 179.359 177.584 -0.017 0.000 1.169 117 A CA 1.565 53.592 52.037 -0.017 0.000 0.635 117 A CB -0.249 18.737 19.000 -0.024 0.000 0.810 117 A HN 0.431 nan 8.150 nan 0.000 0.446 118 N N -0.377 118.311 118.700 -0.020 0.000 2.204 118 N HA 0.206 4.945 4.740 -0.001 0.000 0.219 118 N C -0.492 175.014 175.510 -0.005 0.000 1.151 118 N CA 0.015 53.054 53.050 -0.018 0.000 0.867 118 N CB 0.404 38.872 38.487 -0.031 0.000 1.043 118 N HN 0.388 nan 8.380 nan 0.000 0.516 119 L N 1.523 122.749 121.223 0.005 0.000 2.395 119 L HA 0.187 4.526 4.340 -0.001 0.000 0.268 119 L C 1.288 178.171 176.870 0.022 0.000 1.223 119 L CA 0.005 54.857 54.840 0.020 0.000 1.093 119 L CB 0.036 42.114 42.059 0.031 0.000 1.349 119 L HN -0.205 nan 8.230 nan 0.000 0.427 120 K N 0.668 121.079 120.400 0.018 0.000 2.504 120 K HA -0.003 4.316 4.320 -0.001 0.000 0.195 120 K C 0.867 177.483 176.600 0.028 0.000 1.036 120 K CA 0.409 56.706 56.287 0.018 0.000 0.984 120 K CB 0.186 32.693 32.500 0.011 0.000 0.788 120 K HN 0.528 nan 8.250 nan 0.000 0.488 121 N N 0.721 119.442 118.700 0.035 0.000 2.236 121 N HA -0.003 4.736 4.740 -0.001 0.000 0.196 121 N C -0.137 175.410 175.510 0.061 0.000 1.114 121 N CA -0.050 53.028 53.050 0.045 0.000 0.859 121 N CB 0.292 38.805 38.487 0.043 0.000 0.982 121 N HN 0.046 nan 8.380 nan 0.000 0.493 122 L N 1.304 122.562 121.223 0.058 0.000 2.562 122 L HA 0.152 4.492 4.340 -0.001 0.000 0.271 122 L C 1.403 178.335 176.870 0.104 0.000 1.167 122 L CA 0.326 55.211 54.840 0.075 0.000 0.917 122 L CB 0.558 42.651 42.059 0.056 0.000 1.187 122 L HN 0.089 nan 8.230 nan 0.000 0.482 123 G N 3.665 112.574 108.800 0.182 0.000 2.673 123 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.208 123 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.208 123 G C -0.546 174.502 174.900 0.246 0.000 1.128 123 G CA -0.164 45.075 45.100 0.232 0.000 0.805 123 G HN 0.531 nan 8.290 nan 0.000 0.526 124 W N -0.278 121.021 121.300 -0.002 0.000 2.600 124 W HA 0.744 5.404 4.660 -0.001 0.000 0.325 124 W C -1.152 175.346 176.519 -0.034 0.000 1.034 124 W CA -1.121 56.239 57.345 0.025 0.000 1.226 124 W CB 1.725 31.136 29.460 -0.082 0.000 1.379 124 W HN -0.107 nan 8.180 nan 0.000 0.466 125 L N 4.635 126.041 121.223 0.304 0.000 2.457 125 L HA 0.576 4.915 4.340 -0.001 0.000 0.266 125 L C -1.899 175.152 176.870 0.300 0.000 0.979 125 L CA -0.910 54.053 54.840 0.205 0.000 0.857 125 L CB 0.280 42.397 42.059 0.095 0.000 1.213 125 L HN 0.180 nan 8.230 nan 0.000 0.418 126 F N 5.916 125.886 119.950 0.034 0.000 2.388 126 F HA 0.526 5.052 4.527 -0.001 0.000 0.358 126 F C 0.427 176.288 175.800 0.101 0.000 1.122 126 F CA -0.518 57.562 58.000 0.134 0.000 1.056 126 F CB 1.459 40.643 39.000 0.307 0.000 1.155 126 F HN 0.318 nan 8.300 nan 0.000 0.461 127 L N 2.797 124.113 121.223 0.156 0.000 3.347 127 L HA 0.249 4.588 4.340 -0.001 0.000 0.306 127 L C -0.524 176.400 176.870 0.088 0.000 1.301 127 L CA -0.370 54.536 54.840 0.109 0.000 0.985 127 L CB 0.057 42.154 42.059 0.064 0.000 1.400 127 L HN 0.374 nan 8.230 nan 0.000 0.601 128 D N 1.576 122.038 120.400 0.105 0.000 2.449 128 D HA 0.012 4.651 4.640 -0.001 0.000 0.236 128 D C 0.850 177.207 176.300 0.095 0.000 1.149 128 D CA 0.599 54.659 54.000 0.101 0.000 0.878 128 D CB 0.558 41.422 40.800 0.106 0.000 1.198 128 D HN 0.060 nan 8.370 nan 0.000 0.446 129 E N 0.260 120.525 120.200 0.109 0.000 2.476 129 E HA -0.211 4.138 4.350 -0.001 0.000 0.251 129 E C -0.338 176.294 176.600 0.054 0.000 1.130 129 E CA 0.577 57.018 56.400 0.068 0.000 0.736 129 E CB -1.011 28.686 29.700 -0.004 0.000 1.298 129 E HN 0.489 nan 8.360 nan 0.000 0.400 130 N N -0.041 118.695 118.700 0.060 0.000 2.938 130 N HA 0.343 5.082 4.740 -0.001 0.000 0.335 130 N C 0.381 175.914 175.510 0.038 0.000 1.358 130 N CA -0.579 52.496 53.050 0.042 0.000 0.812 130 N CB 0.690 39.199 38.487 0.037 0.000 1.233 130 N HN -0.069 nan 8.380 nan 0.000 0.593 131 K N 0.865 121.281 120.400 0.026 0.000 3.084 131 K HA 0.318 4.637 4.320 -0.001 0.000 0.210 131 K C -0.969 175.640 176.600 0.014 0.000 1.137 131 K CA -0.120 56.180 56.287 0.021 0.000 1.010 131 K CB 0.941 33.451 32.500 0.018 0.000 0.806 131 K HN 0.140 nan 8.250 nan 0.000 0.460 132 V N 2.092 122.015 119.914 0.015 0.000 2.385 132 V HA 0.148 4.267 4.120 -0.001 0.000 0.269 132 V C 0.729 176.827 176.094 0.006 0.000 1.043 132 V CA -0.026 62.279 62.300 0.009 0.000 0.906 132 V CB 0.980 32.809 31.823 0.009 0.000 0.995 132 V HN 0.378 nan 8.190 nan 0.000 0.467 133 K N 1.934 122.336 120.400 0.003 0.000 2.438 133 K HA 0.225 4.544 4.320 -0.001 0.000 0.206 133 K C -0.147 176.452 176.600 -0.002 0.000 1.081 133 K CA -0.241 56.046 56.287 -0.000 0.000 1.053 133 K CB 0.849 33.349 32.500 -0.000 0.000 0.908 133 K HN 0.491 nan 8.250 nan 0.000 0.556 134 D N 1.677 122.078 120.400 0.000 0.000 2.472 134 D HA 0.181 4.821 4.640 -0.001 0.000 0.234 134 D C 0.605 176.907 176.300 0.005 0.000 1.088 134 D CA -0.246 53.756 54.000 0.002 0.000 0.882 134 D CB 0.831 41.632 40.800 0.002 0.000 1.037 134 D HN 0.003 nan 8.370 nan 0.000 0.520 135 L N 1.568 122.794 121.223 0.006 0.000 2.591 135 L HA 0.012 4.351 4.340 -0.001 0.000 0.228 135 L C 2.026 178.914 176.870 0.029 0.000 1.133 135 L CA 0.010 54.856 54.840 0.011 0.000 0.880 135 L CB -0.114 41.946 42.059 0.001 0.000 1.033 135 L HN 0.174 nan 8.230 nan 0.000 0.450 136 S N 0.066 115.786 115.700 0.033 0.000 2.402 136 S HA -0.181 4.288 4.470 -0.001 0.000 0.233 136 S C 2.099 176.723 174.600 0.041 0.000 1.030 136 S CA 1.618 59.852 58.200 0.056 0.000 1.003 136 S CB -0.175 63.049 63.200 0.041 0.000 0.813 136 S HN 0.421 nan 8.310 nan 0.000 0.477 137 S N 1.327 117.039 115.700 0.020 0.000 2.507 137 S HA 0.149 4.618 4.470 -0.001 0.000 0.235 137 S C 1.293 175.898 174.600 0.008 0.000 0.988 137 S CA 0.531 58.734 58.200 0.006 0.000 0.944 137 S CB -0.275 62.925 63.200 -0.001 0.000 0.762 137 S HN 0.447 nan 8.310 nan 0.000 0.526 138 L N 1.303 122.540 121.223 0.022 0.000 2.592 138 L HA 0.125 4.464 4.340 -0.001 0.000 0.227 138 L C 2.086 178.975 176.870 0.031 0.000 1.127 138 L CA 0.153 55.007 54.840 0.024 0.000 0.884 138 L CB -0.364 41.710 42.059 0.026 0.000 1.065 138 L HN 0.338 nan 8.230 nan 0.000 0.457 139 K N -0.712 119.706 120.400 0.030 0.000 2.209 139 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 139 K C 0.596 177.169 176.600 -0.045 0.000 1.048 139 K CA 1.588 57.879 56.287 0.007 0.000 0.940 139 K CB -0.103 32.302 32.500 -0.160 0.000 0.729 139 K HN 0.099 nan 8.250 nan 0.000 0.451 140 D N 0.652 121.027 120.400 -0.041 0.000 2.349 140 D HA 0.129 4.769 4.640 -0.001 0.000 0.214 140 D C -0.204 176.089 176.300 -0.011 0.000 1.063 140 D CA 0.190 54.168 54.000 -0.037 0.000 0.847 140 D CB 0.265 41.040 40.800 -0.042 0.000 0.933 140 D HN 0.158 nan 8.370 nan 0.000 0.513 141 L N 1.186 122.411 121.223 0.002 0.000 2.423 141 L HA 0.190 4.529 4.340 -0.001 0.000 0.249 141 L C 1.144 178.023 176.870 0.015 0.000 1.276 141 L CA -0.195 54.653 54.840 0.012 0.000 1.199 141 L CB 0.265 42.335 42.059 0.018 0.000 1.407 141 L HN -0.285 nan 8.230 nan 0.000 0.410 142 K N 0.859 121.266 120.400 0.011 0.000 2.525 142 K HA -0.006 4.313 4.320 -0.001 0.000 0.192 142 K C 1.137 177.745 176.600 0.014 0.000 1.029 142 K CA 0.607 56.900 56.287 0.011 0.000 1.029 142 K CB 0.167 32.671 32.500 0.007 0.000 0.814 142 K HN 0.435 nan 8.250 nan 0.000 0.503 143 K N 0.337 120.750 120.400 0.021 0.000 2.358 143 K HA 0.102 4.421 4.320 -0.001 0.000 0.197 143 K C 0.125 176.742 176.600 0.029 0.000 1.025 143 K CA -0.322 55.982 56.287 0.028 0.000 1.104 143 K CB 0.268 32.792 32.500 0.041 0.000 0.855 143 K HN -0.089 nan 8.250 nan 0.000 0.531 144 L N 2.140 123.374 121.223 0.020 0.000 2.433 144 L HA -0.007 4.332 4.340 -0.001 0.000 0.275 144 L C 0.737 177.590 176.870 -0.029 0.000 1.128 144 L CA 0.564 55.410 54.840 0.011 0.000 0.875 144 L CB 0.547 42.613 42.059 0.012 0.000 1.171 144 L HN -0.117 nan 8.230 nan 0.000 0.463 145 K N 1.889 122.248 120.400 -0.068 0.000 2.335 145 K HA 0.227 4.546 4.320 -0.001 0.000 0.195 145 K C 0.204 176.692 176.600 -0.187 0.000 1.058 145 K CA 0.294 56.504 56.287 -0.129 0.000 0.988 145 K CB 0.429 32.834 32.500 -0.159 0.000 0.880 145 K HN 0.521 nan 8.250 nan 0.000 0.513 146 S N 0.828 116.404 115.700 -0.205 0.000 2.733 146 S HA 0.534 5.003 4.470 -0.001 0.000 0.294 146 S C -1.804 172.762 174.600 -0.057 0.000 1.149 146 S CA -0.756 57.333 58.200 -0.184 0.000 1.034 146 S CB 0.501 63.474 63.200 -0.379 0.000 1.015 146 S HN 0.099 nan 8.310 nan 0.000 0.486 147 L N 4.570 125.747 121.223 -0.078 0.000 2.406 147 L HA 0.734 5.074 4.340 -0.001 0.000 0.272 147 L C -0.711 176.104 176.870 -0.091 0.000 0.980 147 L CA 0.115 54.913 54.840 -0.069 0.000 0.831 147 L CB 1.983 44.012 42.059 -0.050 0.000 1.253 147 L HN 0.575 nan 8.230 nan 0.000 0.406 148 S N 5.077 120.648 115.700 -0.215 0.000 2.456 148 S HA 0.721 5.190 4.470 -0.001 0.000 0.316 148 S C -0.286 174.267 174.600 -0.078 0.000 1.089 148 S CA -0.392 57.684 58.200 -0.207 0.000 1.101 148 S CB 0.590 63.350 63.200 -0.733 0.000 0.995 148 S HN 0.683 nan 8.310 nan 0.000 0.468 149 L N 4.166 125.385 121.223 -0.007 0.000 3.186 149 L HA 0.345 4.685 4.340 -0.001 0.000 0.317 149 L C 0.053 176.937 176.870 0.024 0.000 1.296 149 L CA -0.191 54.655 54.840 0.010 0.000 0.870 149 L CB 0.573 42.632 42.059 0.000 0.000 1.302 149 L HN 0.550 nan 8.230 nan 0.000 0.590 150 E N 0.008 120.234 120.200 0.042 0.000 2.366 150 E HA 0.157 4.506 4.350 -0.001 0.000 0.266 150 E C -0.065 176.605 176.600 0.116 0.000 1.051 150 E CA -0.407 56.016 56.400 0.038 0.000 0.884 150 E CB 0.387 30.135 29.700 0.079 0.000 1.006 150 E HN 0.224 nan 8.360 nan 0.000 0.417 151 H N 1.161 120.235 119.070 0.006 0.000 2.862 151 H HA -0.145 4.411 4.556 -0.001 0.000 0.290 151 H C 0.230 175.562 175.328 0.007 0.000 1.211 151 H CA 0.344 56.395 56.048 0.006 0.000 1.140 151 H CB -1.224 28.543 29.762 0.009 0.000 1.341 151 H HN 0.550 nan 8.280 nan 0.000 0.392 152 N N 0.013 118.752 118.700 0.065 0.000 2.282 152 N HA 0.077 4.816 4.740 -0.001 0.000 0.185 152 N C 1.629 177.153 175.510 0.024 0.000 1.099 152 N CA 0.970 54.048 53.050 0.046 0.000 0.878 152 N CB 0.913 39.419 38.487 0.031 0.000 0.993 152 N HN 0.633 nan 8.380 nan 0.000 0.481 153 G N 1.749 110.554 108.800 0.009 0.000 2.147 153 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.244 153 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.244 153 G C 0.113 175.009 174.900 -0.007 0.000 1.005 153 G CA -0.084 45.017 45.100 0.001 0.000 0.713 153 G HN 0.267 nan 8.290 nan 0.000 0.515 154 I N 1.088 121.650 120.570 -0.014 0.000 2.634 154 I HA 0.333 4.503 4.170 -0.001 0.000 0.284 154 I C 1.627 177.730 176.117 -0.024 0.000 1.124 154 I CA 0.548 61.839 61.300 -0.017 0.000 1.417 154 I CB 1.381 39.369 38.000 -0.019 0.000 1.396 154 I HN 0.285 nan 8.210 nan 0.000 0.571 155 S N 1.730 117.417 115.700 -0.021 0.000 2.830 155 S HA 0.065 4.534 4.470 -0.001 0.000 0.249 155 S C 0.359 174.943 174.600 -0.026 0.000 1.084 155 S CA -0.302 57.883 58.200 -0.024 0.000 0.852 155 S CB 0.117 63.306 63.200 -0.017 0.000 0.802 155 S HN 0.657 nan 8.310 nan 0.000 0.481 156 D N 2.439 122.825 120.400 -0.022 0.000 2.365 156 D HA 0.320 4.959 4.640 -0.001 0.000 0.237 156 D C 0.351 176.633 176.300 -0.029 0.000 1.190 156 D CA -0.539 53.447 54.000 -0.025 0.000 0.867 156 D CB 0.497 41.285 40.800 -0.018 0.000 1.050 156 D HN 0.589 nan 8.370 nan 0.000 0.491 157 I N 0.327 120.874 120.570 -0.038 0.000 3.736 157 I HA 0.371 4.540 4.170 -0.001 0.000 0.338 157 I C 0.427 176.509 176.117 -0.058 0.000 1.558 157 I CA -0.578 60.696 61.300 -0.044 0.000 1.147 157 I CB 0.096 38.067 38.000 -0.049 0.000 1.275 157 I HN -0.044 nan 8.210 nan 0.000 0.454 158 N N 2.137 120.802 118.700 -0.059 0.000 2.457 158 N HA 0.025 4.765 4.740 -0.001 0.000 0.180 158 N C 1.998 177.434 175.510 -0.124 0.000 1.050 158 N CA 1.145 54.145 53.050 -0.084 0.000 0.906 158 N CB -0.005 38.441 38.487 -0.069 0.000 0.968 158 N HN 0.613 nan 8.380 nan 0.000 0.445 159 G N 0.300 109.050 108.800 -0.082 0.000 2.509 159 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.218 159 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.218 159 G C 1.284 176.128 174.900 -0.093 0.000 1.124 159 G CA 0.185 45.245 45.100 -0.066 0.000 0.776 159 G HN 0.273 nan 8.290 nan 0.000 0.547 160 L N 0.312 121.479 121.223 -0.094 0.000 2.362 160 L HA 0.006 4.345 4.340 -0.001 0.000 0.219 160 L C 2.678 179.475 176.870 -0.121 0.000 1.134 160 L CA -0.054 54.738 54.840 -0.081 0.000 0.807 160 L CB -0.315 41.700 42.059 -0.072 0.000 0.927 160 L HN 0.135 nan 8.230 nan 0.000 0.447 161 V N -0.099 119.684 119.914 -0.218 0.000 2.660 161 V HA -0.285 3.834 4.120 -0.001 0.000 0.257 161 V C 2.092 178.052 176.094 -0.223 0.000 1.088 161 V CA 1.682 63.830 62.300 -0.254 0.000 1.106 161 V CB -0.640 30.976 31.823 -0.345 0.000 0.686 161 V HN 0.538 nan 8.190 nan 0.000 0.481 162 H N -0.688 118.367 119.070 -0.024 0.000 2.526 162 H HA 0.330 4.885 4.556 -0.001 0.000 0.274 162 H C 0.463 175.778 175.328 -0.022 0.000 0.999 162 H CA 0.176 56.212 56.048 -0.021 0.000 1.157 162 H CB 0.117 29.868 29.762 -0.018 0.000 1.407 162 H HN 0.384 nan 8.280 nan 0.000 0.568 163 L N 2.323 123.576 121.223 0.050 0.000 2.732 163 L HA 0.212 4.551 4.340 -0.001 0.000 0.246 163 L C -1.615 175.247 176.870 -0.013 0.000 1.407 163 L CA -1.161 53.690 54.840 0.018 0.000 0.861 163 L CB 1.615 43.677 42.059 0.004 0.000 1.161 163 L HN -0.098 nan 8.230 nan 0.000 0.510 164 P HA -0.203 nan 4.420 nan 0.000 0.222 164 P C 1.151 178.433 177.300 -0.030 0.000 1.147 164 P CA 0.993 64.078 63.100 -0.024 0.000 0.790 164 P CB 0.248 31.940 31.700 -0.014 0.000 0.780 165 Q N -0.072 119.714 119.800 -0.023 0.000 2.482 165 Q HA 0.010 4.349 4.340 -0.001 0.000 0.209 165 Q C 0.718 176.691 176.000 -0.045 0.000 0.961 165 Q CA 0.116 55.902 55.803 -0.028 0.000 0.945 165 Q CB -0.978 27.750 28.738 -0.016 0.000 1.012 165 Q HN 0.311 nan 8.270 nan 0.000 0.515 166 L N 2.058 123.247 121.223 -0.056 0.000 2.499 166 L HA -0.017 4.322 4.340 -0.001 0.000 0.273 166 L C 1.120 177.931 176.870 -0.099 0.000 1.195 166 L CA 0.434 55.225 54.840 -0.081 0.000 0.882 166 L CB 0.472 42.478 42.059 -0.088 0.000 1.133 166 L HN 0.232 nan 8.230 nan 0.000 0.483 167 E N 0.684 120.813 120.200 -0.119 0.000 2.447 167 E HA 0.119 4.468 4.350 -0.001 0.000 0.204 167 E C -0.209 176.293 176.600 -0.165 0.000 0.977 167 E CA 0.028 56.354 56.400 -0.124 0.000 0.950 167 E CB 0.853 30.488 29.700 -0.108 0.000 0.975 167 E HN 0.478 nan 8.360 nan 0.000 0.496 168 S N 0.917 116.496 115.700 -0.201 0.000 2.614 168 S HA 0.503 4.972 4.470 -0.001 0.000 0.288 168 S C -1.617 172.771 174.600 -0.353 0.000 1.137 168 S CA -0.628 57.393 58.200 -0.300 0.000 0.992 168 S CB 1.705 64.778 63.200 -0.210 0.000 1.026 168 S HN 0.049 nan 8.310 nan 0.000 0.486 169 L N 4.081 124.993 121.223 -0.518 0.000 2.476 169 L HA 0.582 4.921 4.340 -0.001 0.000 0.269 169 L C -2.199 174.368 176.870 -0.505 0.000 0.965 169 L CA -0.299 54.311 54.840 -0.384 0.000 0.845 169 L CB 1.038 42.961 42.059 -0.227 0.000 1.259 169 L HN 0.674 nan 8.230 nan 0.000 0.403 170 Y N 6.023 126.260 120.300 -0.106 0.000 2.345 170 Y HA 0.525 5.075 4.550 -0.001 0.000 0.331 170 Y C 0.395 176.250 175.900 -0.074 0.000 0.959 170 Y CA -0.511 57.544 58.100 -0.074 0.000 1.204 170 Y CB 1.420 39.816 38.460 -0.106 0.000 1.135 170 Y HN 0.460 nan 8.280 nan 0.000 0.477 171 L N 3.025 124.279 121.223 0.052 0.000 3.267 171 L HA 0.383 4.722 4.340 -0.001 0.000 0.289 171 L C 1.048 177.903 176.870 -0.025 0.000 1.260 171 L CA -0.319 54.519 54.840 -0.002 0.000 1.034 171 L CB 0.508 42.545 42.059 -0.037 0.000 1.413 171 L HN 0.783 nan 8.230 nan 0.000 0.594 172 G N -0.801 107.995 108.800 -0.006 0.000 2.483 172 G HA2 0.190 4.149 3.960 -0.001 0.000 0.248 172 G HA3 0.190 4.149 3.960 -0.001 0.000 0.248 172 G C 0.202 174.990 174.900 -0.187 0.000 1.248 172 G CA -0.007 45.053 45.100 -0.067 0.000 0.838 172 G HN 0.565 nan 8.290 nan 0.000 0.566 173 N N 0.347 118.910 118.700 -0.228 0.000 2.756 173 N HA -0.165 4.574 4.740 -0.001 0.000 0.248 173 N C 0.009 175.374 175.510 -0.241 0.000 1.062 173 N CA 0.937 53.784 53.050 -0.339 0.000 0.696 173 N CB -0.804 37.176 38.487 -0.845 0.000 0.946 173 N HN 0.566 nan 8.380 nan 0.000 0.548 174 N N 0.110 118.726 118.700 -0.140 0.000 3.369 174 N HA 0.406 5.146 4.740 -0.001 0.000 0.362 174 N C -0.149 175.319 175.510 -0.071 0.000 1.523 174 N CA -0.508 52.491 53.050 -0.086 0.000 0.684 174 N CB 0.614 39.061 38.487 -0.067 0.000 1.796 174 N HN 0.074 nan 8.380 nan 0.000 0.641 175 K N 0.752 121.120 120.400 -0.053 0.000 3.084 175 K HA 0.476 4.795 4.320 -0.001 0.000 0.210 175 K C -0.558 176.013 176.600 -0.049 0.000 1.137 175 K CA -0.085 56.175 56.287 -0.045 0.000 1.010 175 K CB 0.230 32.716 32.500 -0.024 0.000 0.806 175 K HN 0.343 nan 8.250 nan 0.000 0.460 176 I N 0.720 121.250 120.570 -0.066 0.000 2.441 176 I HA 0.023 4.192 4.170 -0.001 0.000 0.287 176 I C 0.960 177.034 176.117 -0.072 0.000 1.049 176 I CA 0.183 61.446 61.300 -0.063 0.000 1.381 176 I CB 1.471 39.431 38.000 -0.067 0.000 1.409 176 I HN 0.177 nan 8.210 nan 0.000 0.523 177 T N 2.270 116.794 114.554 -0.050 0.000 3.000 177 T HA 0.059 4.409 4.350 -0.001 0.000 0.248 177 T C -0.085 174.593 174.700 -0.035 0.000 1.034 177 T CA 0.325 62.402 62.100 -0.039 0.000 1.060 177 T CB 0.028 68.889 68.868 -0.011 0.000 0.983 177 T HN 0.545 nan 8.240 nan 0.000 0.482 178 D N 1.067 121.445 120.400 -0.038 0.000 2.620 178 D HA 0.349 4.988 4.640 -0.001 0.000 0.252 178 D C 0.058 176.331 176.300 -0.046 0.000 1.207 178 D CA -0.593 53.385 54.000 -0.036 0.000 0.884 178 D CB 1.040 41.822 40.800 -0.029 0.000 1.262 178 D HN 0.265 nan 8.370 nan 0.000 0.552 179 I N 0.662 121.203 120.570 -0.049 0.000 3.816 179 I HA 0.248 4.418 4.170 -0.001 0.000 0.334 179 I C 0.761 176.845 176.117 -0.055 0.000 1.551 179 I CA -0.455 60.811 61.300 -0.057 0.000 1.153 179 I CB 0.484 38.446 38.000 -0.063 0.000 1.197 179 I HN 0.084 nan 8.210 nan 0.000 0.439 180 T N 0.885 115.409 114.554 -0.049 0.000 2.720 180 T HA -0.205 4.144 4.350 -0.001 0.000 0.268 180 T C 1.971 176.638 174.700 -0.055 0.000 1.037 180 T CA 1.962 64.033 62.100 -0.048 0.000 1.144 180 T CB -0.202 68.641 68.868 -0.042 0.000 0.864 180 T HN 0.411 nan 8.240 nan 0.000 0.444 181 V N 1.549 121.426 119.914 -0.062 0.000 2.469 181 V HA -0.107 4.012 4.120 -0.001 0.000 0.251 181 V C 2.108 178.158 176.094 -0.074 0.000 1.064 181 V CA 1.477 63.733 62.300 -0.074 0.000 1.066 181 V CB -0.597 31.175 31.823 -0.086 0.000 0.667 181 V HN 0.530 nan 8.190 nan 0.000 0.461 182 L N 0.788 121.968 121.223 -0.071 0.000 2.456 182 L HA -0.086 4.254 4.340 -0.001 0.000 0.224 182 L C 2.647 179.476 176.870 -0.069 0.000 1.148 182 L CA 1.384 56.180 54.840 -0.074 0.000 0.825 182 L CB -0.773 41.239 42.059 -0.078 0.000 0.937 182 L HN 0.619 nan 8.230 nan 0.000 0.450 183 S N -0.129 115.534 115.700 -0.062 0.000 2.419 183 S HA -0.154 4.316 4.470 -0.001 0.000 0.233 183 S C 2.022 176.590 174.600 -0.053 0.000 1.016 183 S CA 0.558 58.725 58.200 -0.055 0.000 0.974 183 S CB -0.184 62.987 63.200 -0.049 0.000 0.786 183 S HN 0.384 nan 8.310 nan 0.000 0.492 184 R N 0.282 120.748 120.500 -0.056 0.000 2.236 184 R HA 0.255 4.594 4.340 -0.001 0.000 0.208 184 R C -0.114 176.155 176.300 -0.051 0.000 1.036 184 R CA 0.227 56.297 56.100 -0.051 0.000 1.001 184 R CB -0.888 29.378 30.300 -0.056 0.000 0.896 184 R HN 0.385 nan 8.270 nan 0.000 0.464 185 L N 2.204 123.391 121.223 -0.060 0.000 2.466 185 L HA 0.119 4.458 4.340 -0.001 0.000 0.248 185 L C 1.171 178.001 176.870 -0.066 0.000 1.240 185 L CA 0.331 55.133 54.840 -0.064 0.000 1.180 185 L CB 0.417 42.430 42.059 -0.077 0.000 1.413 185 L HN 0.070 nan 8.230 nan 0.000 0.406 186 T N -3.805 110.716 114.554 -0.055 0.000 3.148 186 T HA 0.036 4.385 4.350 -0.001 0.000 0.253 186 T C 1.308 175.976 174.700 -0.054 0.000 1.134 186 T CA 0.336 62.404 62.100 -0.053 0.000 1.051 186 T CB -0.086 68.757 68.868 -0.043 0.000 0.959 186 T HN 0.325 nan 8.240 nan 0.000 0.525 187 K N 0.592 120.958 120.400 -0.058 0.000 2.374 187 K HA 0.320 4.639 4.320 -0.001 0.000 0.196 187 K C 0.136 176.691 176.600 -0.075 0.000 1.023 187 K CA -0.194 56.059 56.287 -0.058 0.000 1.103 187 K CB 0.192 32.662 32.500 -0.050 0.000 0.848 187 K HN 0.408 nan 8.250 nan 0.000 0.528 188 L N 2.949 124.118 121.223 -0.090 0.000 2.462 188 L HA -0.036 4.303 4.340 -0.001 0.000 0.272 188 L C 1.239 178.042 176.870 -0.112 0.000 1.166 188 L CA 0.065 54.835 54.840 -0.116 0.000 0.880 188 L CB 0.356 42.334 42.059 -0.134 0.000 1.142 188 L HN 0.241 nan 8.230 nan 0.000 0.473 189 D N 0.076 120.406 120.400 -0.117 0.000 2.441 189 D HA 0.014 4.654 4.640 -0.001 0.000 0.210 189 D C 0.024 176.241 176.300 -0.138 0.000 1.102 189 D CA 0.042 53.978 54.000 -0.107 0.000 0.840 189 D CB 0.719 41.475 40.800 -0.074 0.000 0.990 189 D HN 0.390 nan 8.370 nan 0.000 0.505 190 T N 1.145 115.588 114.554 -0.185 0.000 2.937 190 T HA 0.482 4.831 4.350 -0.001 0.000 0.297 190 T C -1.397 173.100 174.700 -0.339 0.000 0.991 190 T CA -0.632 61.319 62.100 -0.248 0.000 0.990 190 T CB 1.951 70.694 68.868 -0.209 0.000 0.991 190 T HN 0.090 nan 8.240 nan 0.000 0.440 191 L N 2.917 123.942 121.223 -0.331 0.000 2.491 191 L HA 0.726 5.065 4.340 -0.001 0.000 0.267 191 L C -0.697 176.050 176.870 -0.205 0.000 0.971 191 L CA -0.288 54.381 54.840 -0.284 0.000 0.857 191 L CB 1.999 43.929 42.059 -0.214 0.000 1.226 191 L HN 0.582 nan 8.230 nan 0.000 0.408 192 S N 5.222 120.868 115.700 -0.091 0.000 2.422 192 S HA 0.646 5.116 4.470 -0.001 0.000 0.308 192 S C 0.122 174.757 174.600 0.059 0.000 1.097 192 S CA -0.406 57.899 58.200 0.174 0.000 1.099 192 S CB 0.412 63.844 63.200 0.387 0.000 0.976 192 S HN 0.739 nan 8.310 nan 0.000 0.471 193 L N 4.057 125.307 121.223 0.045 0.000 3.267 193 L HA 0.316 4.655 4.340 -0.001 0.000 0.289 193 L C 0.683 177.531 176.870 -0.037 0.000 1.260 193 L CA -0.255 54.572 54.840 -0.021 0.000 1.034 193 L CB 0.292 42.318 42.059 -0.055 0.000 1.413 193 L HN 0.659 nan 8.230 nan 0.000 0.594 194 E N 0.301 120.494 120.200 -0.012 0.000 2.390 194 E HA -0.047 4.303 4.350 -0.001 0.000 0.261 194 E C -0.339 176.197 176.600 -0.107 0.000 1.076 194 E CA -0.050 56.306 56.400 -0.074 0.000 0.905 194 E CB 0.961 30.613 29.700 -0.080 0.000 0.984 194 E HN 0.107 nan 8.360 nan 0.000 0.427 195 D N 1.423 121.744 120.400 -0.133 0.000 2.718 195 D HA -0.143 4.497 4.640 -0.001 0.000 0.242 195 D C -1.024 175.199 176.300 -0.130 0.000 1.123 195 D CA 0.579 54.505 54.000 -0.123 0.000 0.690 195 D CB -1.022 39.713 40.800 -0.107 0.000 1.059 195 D HN 0.549 nan 8.370 nan 0.000 0.429 196 N N -0.291 118.317 118.700 -0.154 0.000 3.201 196 N HA 0.358 5.098 4.740 -0.001 0.000 0.344 196 N C 0.131 175.471 175.510 -0.282 0.000 1.465 196 N CA -0.425 52.525 53.050 -0.167 0.000 0.731 196 N CB 0.533 38.937 38.487 -0.140 0.000 1.677 196 N HN 0.062 nan 8.380 nan 0.000 0.631 197 Q N 0.631 120.250 119.800 -0.302 0.000 2.263 197 Q HA 0.452 4.791 4.340 -0.001 0.000 0.337 197 Q C -0.506 175.259 176.000 -0.391 0.000 0.906 197 Q CA -0.133 55.336 55.803 -0.556 0.000 1.124 197 Q CB 0.288 28.918 28.738 -0.179 0.000 1.255 197 Q HN 0.410 nan 8.270 nan 0.000 0.435 198 I N 0.582 120.972 120.570 -0.300 0.000 2.474 198 I HA 0.012 4.181 4.170 -0.001 0.000 0.287 198 I C 1.202 177.275 176.117 -0.073 0.000 1.048 198 I CA 0.230 61.447 61.300 -0.139 0.000 1.383 198 I CB 1.373 39.309 38.000 -0.108 0.000 1.412 198 I HN 0.256 nan 8.210 nan 0.000 0.531 199 S N 1.831 117.532 115.700 0.002 0.000 2.663 199 S HA 0.094 4.563 4.470 -0.001 0.000 0.247 199 S C 0.196 174.807 174.600 0.019 0.000 1.074 199 S CA -0.328 57.902 58.200 0.051 0.000 0.955 199 S CB 0.257 63.515 63.200 0.097 0.000 0.901 199 S HN 0.647 nan 8.310 nan 0.000 0.505 200 D N 2.132 122.530 120.400 -0.003 0.000 2.427 200 D HA 0.386 5.026 4.640 -0.001 0.000 0.226 200 D C 0.660 176.941 176.300 -0.032 0.000 1.076 200 D CA -0.693 53.298 54.000 -0.015 0.000 0.849 200 D CB 0.934 41.726 40.800 -0.014 0.000 1.052 200 D HN 0.519 nan 8.370 nan 0.000 0.515 201 I N 0.951 121.496 120.570 -0.041 0.000 3.928 201 I HA 0.135 4.304 4.170 -0.001 0.000 0.335 201 I C 1.139 177.222 176.117 -0.057 0.000 1.325 201 I CA -0.396 60.871 61.300 -0.055 0.000 1.107 201 I CB 0.428 38.386 38.000 -0.069 0.000 1.014 201 I HN 0.078 nan 8.210 nan 0.000 0.400 202 V N 2.376 122.261 119.914 -0.047 0.000 2.469 202 V HA -0.132 3.987 4.120 -0.001 0.000 0.251 202 V C 0.040 176.106 176.094 -0.047 0.000 1.064 202 V CA 2.116 64.388 62.300 -0.045 0.000 1.066 202 V CB -1.797 30.004 31.823 -0.036 0.000 0.667 202 V HN 0.426 nan 8.190 nan 0.000 0.461 203 P HA -0.116 nan 4.420 nan 0.000 0.221 203 P C 1.655 178.921 177.300 -0.058 0.000 1.145 203 P CA 1.234 64.304 63.100 -0.051 0.000 0.795 203 P CB -0.077 31.592 31.700 -0.052 0.000 0.775 204 L N -1.738 119.447 121.223 -0.064 0.000 2.395 204 L HA 0.019 4.359 4.340 -0.001 0.000 0.218 204 L C 2.352 179.182 176.870 -0.067 0.000 1.130 204 L CA 0.674 55.471 54.840 -0.072 0.000 0.826 204 L CB -1.026 40.985 42.059 -0.081 0.000 0.941 204 L HN -0.051 nan 8.230 nan 0.000 0.451 205 A N 0.979 123.763 122.820 -0.060 0.000 1.958 205 A HA -0.214 4.106 4.320 -0.001 0.000 0.221 205 A C 2.294 179.847 177.584 -0.051 0.000 1.178 205 A CA 2.074 54.078 52.037 -0.055 0.000 0.642 205 A CB -1.005 17.966 19.000 -0.048 0.000 0.816 205 A HN 0.459 nan 8.150 nan 0.000 0.453 206 G N -1.190 107.580 108.800 -0.050 0.000 2.777 206 G HA2 0.273 4.232 3.960 -0.001 0.000 0.211 206 G HA3 0.273 4.232 3.960 -0.001 0.000 0.211 206 G C 0.689 175.558 174.900 -0.051 0.000 1.149 206 G CA -0.111 44.961 45.100 -0.047 0.000 0.785 206 G HN 0.414 nan 8.290 nan 0.000 0.536 207 L N 3.110 124.297 121.223 -0.060 0.000 2.416 207 L HA 0.120 4.459 4.340 -0.001 0.000 0.243 207 L C 1.895 178.725 176.870 -0.066 0.000 1.373 207 L CA -0.008 54.792 54.840 -0.067 0.000 1.227 207 L CB -0.315 41.696 42.059 -0.081 0.000 1.428 207 L HN 0.191 nan 8.230 nan 0.000 0.425 208 T N -3.732 110.789 114.554 -0.056 0.000 3.085 208 T HA -0.052 4.297 4.350 -0.001 0.000 0.263 208 T C 1.454 176.124 174.700 -0.051 0.000 1.127 208 T CA 0.374 62.443 62.100 -0.051 0.000 1.103 208 T CB 0.001 68.845 68.868 -0.041 0.000 0.921 208 T HN 0.393 nan 8.240 nan 0.000 0.510 209 K N 0.690 121.058 120.400 -0.054 0.000 2.459 209 K HA 0.263 4.582 4.320 -0.001 0.000 0.193 209 K C 0.382 176.943 176.600 -0.066 0.000 1.030 209 K CA -0.115 56.140 56.287 -0.053 0.000 1.026 209 K CB -0.119 32.350 32.500 -0.051 0.000 0.809 209 K HN 0.411 nan 8.250 nan 0.000 0.504 210 L N 2.049 123.224 121.223 -0.080 0.000 2.584 210 L HA -0.100 4.239 4.340 -0.001 0.000 0.272 210 L C 1.361 178.175 176.870 -0.093 0.000 1.195 210 L CA 0.508 55.286 54.840 -0.102 0.000 0.920 210 L CB 0.416 42.404 42.059 -0.118 0.000 1.173 210 L HN 0.251 nan 8.230 nan 0.000 0.489 211 Q N 1.984 121.725 119.800 -0.098 0.000 2.402 211 Q HA 0.180 4.519 4.340 -0.001 0.000 0.231 211 Q C -0.304 175.629 176.000 -0.111 0.000 0.888 211 Q CA 0.349 56.104 55.803 -0.080 0.000 0.938 211 Q CB 0.775 29.483 28.738 -0.051 0.000 1.086 211 Q HN 0.651 nan 8.270 nan 0.000 0.543 212 N N 0.826 119.418 118.700 -0.180 0.000 2.352 212 N HA 0.394 5.133 4.740 -0.001 0.000 0.291 212 N C -1.777 173.437 175.510 -0.493 0.000 1.040 212 N CA -0.369 52.488 53.050 -0.322 0.000 0.864 212 N CB 2.689 41.006 38.487 -0.284 0.000 1.440 212 N HN -0.056 nan 8.380 nan 0.000 0.483 213 L N 2.628 123.499 121.223 -0.587 0.000 2.476 213 L HA 0.460 4.799 4.340 -0.001 0.000 0.269 213 L C -1.888 174.701 176.870 -0.468 0.000 0.965 213 L CA -0.605 53.945 54.840 -0.482 0.000 0.845 213 L CB 0.967 42.880 42.059 -0.244 0.000 1.259 213 L HN 0.442 nan 8.230 nan 0.000 0.403 214 Y N 6.201 126.475 120.300 -0.043 0.000 2.356 214 Y HA 0.529 5.078 4.550 -0.001 0.000 0.334 214 Y C 0.451 176.301 175.900 -0.083 0.000 0.958 214 Y CA -0.695 57.379 58.100 -0.043 0.000 1.196 214 Y CB 1.351 39.803 38.460 -0.014 0.000 1.137 214 Y HN 0.467 nan 8.280 nan 0.000 0.485 215 L N 2.672 123.909 121.223 0.024 0.000 3.267 215 L HA 0.196 4.536 4.340 -0.001 0.000 0.289 215 L C 0.278 177.078 176.870 -0.116 0.000 1.260 215 L CA -0.275 54.535 54.840 -0.049 0.000 1.034 215 L CB 0.352 42.379 42.059 -0.052 0.000 1.413 215 L HN 0.545 nan 8.230 nan 0.000 0.594 216 S N -0.217 115.343 115.700 -0.234 0.000 2.579 216 S HA 0.248 4.717 4.470 -0.001 0.000 0.275 216 S C 0.476 174.857 174.600 -0.365 0.000 1.345 216 S CA -0.487 57.401 58.200 -0.520 0.000 1.031 216 S CB 0.774 63.186 63.200 -1.314 0.000 0.892 216 S HN 0.354 nan 8.310 nan 0.000 0.529 217 K N 0.820 121.030 120.400 -0.317 0.000 3.244 217 K HA -0.159 4.161 4.320 -0.001 0.000 0.270 217 K C -0.365 176.152 176.600 -0.138 0.000 1.016 217 K CA 0.527 56.713 56.287 -0.169 0.000 0.754 217 K CB -1.755 30.662 32.500 -0.139 0.000 1.326 217 K HN 0.686 nan 8.250 nan 0.000 0.465 218 N N -0.347 118.284 118.700 -0.115 0.000 3.184 218 N HA 0.313 5.052 4.740 -0.001 0.000 0.353 218 N C -0.270 175.227 175.510 -0.022 0.000 1.441 218 N CA -0.686 52.256 53.050 -0.179 0.000 0.723 218 N CB 0.675 39.075 38.487 -0.145 0.000 1.547 218 N HN 0.159 nan 8.380 nan 0.000 0.624 219 H N 0.529 119.598 119.070 -0.001 0.000 2.507 219 H HA 0.447 5.002 4.556 -0.001 0.000 0.271 219 H C -0.327 175.032 175.328 0.051 0.000 1.224 219 H CA -0.139 55.918 56.048 0.015 0.000 1.000 219 H CB -0.275 29.486 29.762 -0.001 0.000 1.663 219 H HN 0.268 nan 8.280 nan 0.000 0.548 220 I N 1.318 122.005 120.570 0.195 0.000 2.331 220 I HA 0.104 4.274 4.170 -0.001 0.000 0.292 220 I C 0.864 177.175 176.117 0.324 0.000 0.998 220 I CA -0.198 61.220 61.300 0.197 0.000 1.267 220 I CB 1.528 39.623 38.000 0.157 0.000 1.386 220 I HN 0.142 nan 8.210 nan 0.000 0.476 221 S N 1.584 117.417 115.700 0.221 0.000 2.733 221 S HA 0.195 4.665 4.470 -0.001 0.000 0.247 221 S C -0.194 174.488 174.600 0.138 0.000 1.043 221 S CA -0.453 57.876 58.200 0.214 0.000 1.066 221 S CB 0.092 63.328 63.200 0.059 0.000 1.045 221 S HN 0.673 nan 8.310 nan 0.000 0.586 222 D N 0.953 121.380 120.400 0.045 0.000 2.476 222 D HA 0.387 5.026 4.640 -0.001 0.000 0.251 222 D C 0.212 176.430 176.300 -0.137 0.000 1.291 222 D CA -0.456 53.518 54.000 -0.043 0.000 0.939 222 D CB 1.028 41.815 40.800 -0.020 0.000 1.221 222 D HN 0.143 nan 8.370 nan 0.000 0.567 223 L N 3.204 124.288 121.223 -0.231 0.000 2.607 223 L HA 0.266 4.605 4.340 -0.001 0.000 0.228 223 L C 2.137 178.908 176.870 -0.165 0.000 1.123 223 L CA -0.146 54.524 54.840 -0.282 0.000 0.890 223 L CB 0.059 41.841 42.059 -0.462 0.000 1.103 223 L HN 0.253 nan 8.230 nan 0.000 0.468 224 R N 0.839 121.271 120.500 -0.112 0.000 2.127 224 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 224 R C 2.364 178.621 176.300 -0.071 0.000 1.134 224 R CA 1.427 57.481 56.100 -0.077 0.000 0.975 224 R CB -0.355 29.914 30.300 -0.053 0.000 0.865 224 R HN 0.350 nan 8.270 nan 0.000 0.447 225 A N 0.943 123.718 122.820 -0.075 0.000 2.067 225 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 225 A C 1.963 179.503 177.584 -0.073 0.000 1.158 225 A CA 0.884 52.881 52.037 -0.067 0.000 0.661 225 A CB -0.282 18.679 19.000 -0.064 0.000 0.801 225 A HN 0.187 nan 8.150 nan 0.000 0.452 226 L N -1.091 120.078 121.223 -0.090 0.000 2.554 226 L HA 0.003 4.343 4.340 -0.001 0.000 0.226 226 L C 2.744 179.569 176.870 -0.075 0.000 1.137 226 L CA 0.480 55.266 54.840 -0.090 0.000 0.863 226 L CB -0.505 41.486 42.059 -0.114 0.000 0.985 226 L HN 0.402 nan 8.230 nan 0.000 0.451 227 A N 0.851 123.631 122.820 -0.067 0.000 2.024 227 A HA -0.139 4.181 4.320 -0.001 0.000 0.220 227 A C 2.213 179.770 177.584 -0.045 0.000 1.164 227 A CA 1.766 53.771 52.037 -0.053 0.000 0.643 227 A CB -0.789 18.184 19.000 -0.045 0.000 0.806 227 A HN 0.444 nan 8.150 nan 0.000 0.451 228 G N -1.115 107.657 108.800 -0.046 0.000 2.985 228 G HA2 0.339 4.298 3.960 -0.001 0.000 0.209 228 G HA3 0.339 4.298 3.960 -0.001 0.000 0.209 228 G C 0.520 175.394 174.900 -0.044 0.000 1.165 228 G CA -0.264 44.812 45.100 -0.040 0.000 0.776 228 G HN 0.397 nan 8.290 nan 0.000 0.541 229 L N 0.976 122.169 121.223 -0.051 0.000 2.423 229 L HA 0.260 4.599 4.340 -0.001 0.000 0.249 229 L C 0.948 177.789 176.870 -0.048 0.000 1.276 229 L CA -0.107 54.699 54.840 -0.055 0.000 1.199 229 L CB 0.386 42.404 42.059 -0.069 0.000 1.407 229 L HN 0.079 nan 8.230 nan 0.000 0.410 230 K N 0.383 120.759 120.400 -0.039 0.000 2.437 230 K HA 0.119 4.438 4.320 -0.001 0.000 0.198 230 K C 0.773 177.357 176.600 -0.028 0.000 1.024 230 K CA -0.064 56.204 56.287 -0.031 0.000 1.148 230 K CB 0.271 32.757 32.500 -0.025 0.000 0.860 230 K HN 0.440 nan 8.250 nan 0.000 0.515 231 N N 0.633 119.313 118.700 -0.035 0.000 2.205 231 N HA 0.077 4.816 4.740 -0.001 0.000 0.201 231 N C 0.079 175.566 175.510 -0.037 0.000 1.128 231 N CA 0.027 53.057 53.050 -0.032 0.000 0.867 231 N CB 0.631 39.097 38.487 -0.035 0.000 0.996 231 N HN 0.130 nan 8.380 nan 0.000 0.503 232 L N 1.434 122.630 121.223 -0.045 0.000 2.540 232 L HA -0.037 4.302 4.340 -0.001 0.000 0.276 232 L C 0.951 177.802 176.870 -0.030 0.000 1.212 232 L CA 0.506 55.315 54.840 -0.051 0.000 0.893 232 L CB 0.557 42.581 42.059 -0.058 0.000 1.138 232 L HN -0.010 nan 8.230 nan 0.000 0.491 233 D N 1.438 121.821 120.400 -0.027 0.000 2.531 233 D HA 0.124 4.763 4.640 -0.001 0.000 0.263 233 D C -0.066 176.243 176.300 0.014 0.000 1.057 233 D CA 0.650 54.649 54.000 -0.002 0.000 0.909 233 D CB 0.978 41.782 40.800 0.006 0.000 1.236 233 D HN 0.197 nan 8.370 nan 0.000 0.494 234 V N 1.945 121.859 119.914 -0.000 0.000 2.555 234 V HA 0.548 4.667 4.120 -0.001 0.000 0.302 234 V C -0.789 175.295 176.094 -0.015 0.000 1.038 234 V CA -0.809 61.514 62.300 0.039 0.000 0.887 234 V CB 2.524 34.409 31.823 0.103 0.000 0.991 234 V HN -0.011 nan 8.190 nan 0.000 0.434 235 L N 4.024 125.281 121.223 0.058 0.000 2.526 235 L HA 0.676 5.015 4.340 -0.001 0.000 0.263 235 L C -0.979 175.976 176.870 0.141 0.000 0.943 235 L CA 0.055 54.918 54.840 0.038 0.000 0.859 235 L CB 2.316 44.378 42.059 0.005 0.000 1.313 235 L HN 0.756 nan 8.230 nan 0.000 0.406 236 E N 4.428 124.729 120.200 0.169 0.000 2.256 236 E HA 0.594 4.943 4.350 -0.001 0.000 0.268 236 E C -0.559 176.100 176.600 0.097 0.000 0.877 236 E CA -0.317 56.214 56.400 0.219 0.000 0.757 236 E CB 1.934 31.825 29.700 0.319 0.000 1.183 236 E HN 0.696 nan 8.360 nan 0.000 0.418 237 L N 3.329 124.637 121.223 0.142 0.000 3.410 237 L HA 0.282 4.622 4.340 -0.001 0.000 0.309 237 L C -0.167 176.803 176.870 0.167 0.000 1.254 237 L CA -0.426 54.495 54.840 0.136 0.000 1.048 237 L CB 0.115 42.315 42.059 0.235 0.000 1.442 237 L HN 0.459 nan 8.230 nan 0.000 0.615 238 F N -1.280 118.755 119.950 0.141 0.000 2.440 238 F HA 0.452 4.979 4.527 -0.001 0.000 0.323 238 F C 1.269 177.078 175.800 0.016 0.000 1.192 238 F CA -0.541 57.539 58.000 0.134 0.000 1.252 238 F CB 0.206 39.321 39.000 0.191 0.000 1.214 238 F HN -0.017 nan 8.300 nan 0.000 0.578 239 S N 0.920 116.635 115.700 0.024 0.000 3.697 239 S HA -0.183 4.286 4.470 -0.001 0.000 0.388 239 S C -0.429 174.051 174.600 -0.199 0.000 0.941 239 S CA 0.185 58.277 58.200 -0.180 0.000 1.247 239 S CB -1.505 61.787 63.200 0.153 0.000 0.904 239 S HN 0.695 nan 8.310 nan 0.000 0.518 240 Q N 1.257 120.901 119.800 -0.259 0.000 2.299 240 Q HA 0.402 4.741 4.340 -0.001 0.000 0.246 240 Q C 0.377 176.321 176.000 -0.094 0.000 0.935 240 Q CA 0.021 55.775 55.803 -0.081 0.000 0.887 240 Q CB 0.639 29.425 28.738 0.081 0.000 1.223 240 Q HN 0.424 nan 8.270 nan 0.000 0.439 241 E N 1.472 121.692 120.200 0.034 0.000 2.235 241 E HA 0.303 4.653 4.350 -0.001 0.000 0.252 241 E C -1.055 175.517 176.600 -0.048 0.000 0.886 241 E CA -0.299 56.089 56.400 -0.020 0.000 0.767 241 E CB 1.279 30.971 29.700 -0.014 0.000 1.205 241 E HN 0.534 nan 8.360 nan 0.000 0.421 242 C N 2.982 122.236 119.300 -0.076 0.000 2.411 242 C HA 0.636 5.095 4.460 -0.001 0.000 0.330 242 C C -0.333 174.573 174.990 -0.139 0.000 1.224 242 C CA -0.769 58.196 59.018 -0.088 0.000 1.770 242 C CB 0.708 28.443 27.740 -0.009 0.000 2.297 242 C HN 0.600 nan 8.230 nan 0.000 0.507 243 L N 4.097 125.236 121.223 -0.139 0.000 2.446 243 L HA 0.489 4.829 4.340 -0.001 0.000 0.268 243 L C -0.507 176.318 176.870 -0.074 0.000 0.975 243 L CA 0.025 54.793 54.840 -0.120 0.000 0.848 243 L CB 0.512 42.481 42.059 -0.150 0.000 1.225 243 L HN 0.637 nan 8.230 nan 0.000 0.410 244 N N 2.789 121.459 118.700 -0.050 0.000 2.371 244 N HA 0.179 4.919 4.740 -0.001 0.000 0.243 244 N C -0.453 175.046 175.510 -0.018 0.000 1.287 244 N CA -0.046 52.992 53.050 -0.020 0.000 0.911 244 N CB 0.536 39.025 38.487 0.003 0.000 1.142 244 N HN 0.433 nan 8.380 nan 0.000 0.451 245 K N 1.767 122.163 120.400 -0.007 0.000 2.322 245 K HA 0.196 4.515 4.320 -0.001 0.000 0.283 245 K C -2.121 174.480 176.600 0.001 0.000 1.042 245 K CA -1.206 55.078 56.287 -0.005 0.000 0.958 245 K CB 0.321 32.820 32.500 -0.001 0.000 0.984 245 K HN 0.397 nan 8.250 nan 0.000 0.473 246 P HA -0.084 nan 4.420 nan 0.000 0.260 246 P C -0.247 177.057 177.300 0.008 0.000 1.185 246 P CA -0.147 62.955 63.100 0.003 0.000 0.763 246 P CB 0.040 31.740 31.700 -0.000 0.000 0.776 257 N N 1.372 120.130 118.700 0.096 0.000 2.411 257 N HA 0.295 5.034 4.740 -0.001 0.000 0.259 257 N C 0.849 176.419 175.510 0.100 0.000 1.103 257 N CA 0.380 53.500 53.050 0.116 0.000 0.954 257 N CB 1.115 39.666 38.487 0.107 0.000 1.085 257 N HN 0.428 nan 8.380 nan 0.000 0.485 258 T N -0.094 114.525 114.554 0.109 0.000 3.129 258 T HA 0.188 4.537 4.350 -0.001 0.000 0.267 258 T C 0.054 174.764 174.700 0.017 0.000 1.018 258 T CA -0.384 61.751 62.100 0.058 0.000 0.903 258 T CB -0.471 68.430 68.868 0.056 0.000 1.067 258 T HN 0.072 nan 8.240 nan 0.000 0.549 259 V N 2.274 122.177 119.914 -0.019 0.000 2.389 259 V HA 0.405 4.525 4.120 -0.001 0.000 0.264 259 V C -0.003 176.054 176.094 -0.062 0.000 1.049 259 V CA -0.454 61.754 62.300 -0.153 0.000 0.932 259 V CB 0.217 31.761 31.823 -0.465 0.000 1.011 259 V HN 0.383 nan 8.190 nan 0.000 0.475 260 K N 3.800 124.201 120.400 0.001 0.000 2.270 260 K HA 0.424 4.743 4.320 -0.001 0.000 0.255 260 K C -0.009 176.603 176.600 0.020 0.000 0.936 260 K CA -0.735 55.561 56.287 0.015 0.000 0.809 260 K CB 1.575 34.073 32.500 -0.004 0.000 1.131 260 K HN 0.534 nan 8.250 nan 0.000 0.427 261 N N 0.184 118.898 118.700 0.023 0.000 2.366 261 N HA 0.046 4.785 4.740 -0.001 0.000 0.277 261 N C 1.020 176.490 175.510 -0.067 0.000 1.275 261 N CA 0.209 53.256 53.050 -0.006 0.000 0.964 261 N CB 0.840 39.355 38.487 0.046 0.000 1.167 261 N HN 0.668 nan 8.380 nan 0.000 0.568 262 T N -2.128 112.378 114.554 -0.081 0.000 2.867 262 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 262 T C 0.944 175.616 174.700 -0.046 0.000 1.057 262 T CA 1.410 63.462 62.100 -0.080 0.000 1.136 262 T CB -0.305 68.517 68.868 -0.077 0.000 0.874 262 T HN 0.662 nan 8.240 nan 0.000 0.466 263 D N 0.984 121.370 120.400 -0.024 0.000 2.340 263 D HA 0.196 4.836 4.640 -0.001 0.000 0.220 263 D C 1.687 177.982 176.300 -0.008 0.000 1.039 263 D CA 0.694 54.687 54.000 -0.013 0.000 0.866 263 D CB -0.575 40.224 40.800 -0.001 0.000 0.913 263 D HN 0.643 nan 8.370 nan 0.000 0.523 264 G N 0.543 109.336 108.800 -0.011 0.000 2.241 264 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.244 264 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.244 264 G C 0.451 175.356 174.900 0.009 0.000 0.998 264 G CA 0.394 45.491 45.100 -0.005 0.000 0.621 264 G HN 0.782 nan 8.290 nan 0.000 0.519 265 S N 0.558 116.269 115.700 0.018 0.000 2.585 265 S HA 0.678 5.147 4.470 -0.001 0.000 0.273 265 S C 0.514 175.140 174.600 0.044 0.000 1.339 265 S CA -0.645 57.575 58.200 0.033 0.000 1.028 265 S CB 1.526 64.749 63.200 0.038 0.000 0.906 265 S HN 0.670 nan 8.310 nan 0.000 0.528 266 L N 2.034 123.292 121.223 0.059 0.000 2.380 266 L HA 0.290 4.630 4.340 -0.001 0.000 0.273 266 L C -0.251 176.657 176.870 0.063 0.000 1.138 266 L CA -0.792 54.089 54.840 0.067 0.000 0.832 266 L CB 0.728 42.856 42.059 0.115 0.000 1.124 266 L HN 0.493 nan 8.230 nan 0.000 0.454 267 V N 2.358 122.281 119.914 0.016 0.000 2.488 267 V HA 0.097 4.216 4.120 -0.001 0.000 0.277 267 V C 0.517 176.566 176.094 -0.075 0.000 1.046 267 V CA -0.414 61.890 62.300 0.007 0.000 0.986 267 V CB 1.135 32.936 31.823 -0.036 0.000 0.989 267 V HN 0.760 nan 8.190 nan 0.000 0.475 268 T N 8.617 123.135 114.554 -0.061 0.000 2.870 268 T HA 0.231 4.580 4.350 -0.001 0.000 0.300 268 T C -2.150 172.421 174.700 -0.215 0.000 0.989 268 T CA -0.568 61.373 62.100 -0.265 0.000 1.139 268 T CB 0.809 69.651 68.868 -0.043 0.000 0.920 268 T HN 0.558 nan 8.240 nan 0.000 0.537 269 P HA 0.205 nan 4.420 nan 0.000 0.276 269 P C 0.413 177.694 177.300 -0.031 0.000 1.230 269 P CA -0.214 62.817 63.100 -0.116 0.000 0.776 269 P CB 1.310 32.840 31.700 -0.285 0.000 0.888 270 E N 2.172 122.417 120.200 0.076 0.000 2.166 270 E HA 0.092 4.441 4.350 -0.001 0.000 0.192 270 E C 0.133 176.758 176.600 0.041 0.000 0.967 270 E CA 0.475 56.906 56.400 0.051 0.000 0.840 270 E CB 0.199 29.934 29.700 0.058 0.000 0.795 270 E HN 0.454 nan 8.360 nan 0.000 0.470 271 I N 1.986 122.600 120.570 0.073 0.000 2.478 271 I HA 0.347 4.516 4.170 -0.001 0.000 0.287 271 I C -0.808 175.380 176.117 0.117 0.000 1.042 271 I CA -0.683 60.658 61.300 0.069 0.000 1.067 271 I CB 1.949 39.980 38.000 0.051 0.000 1.233 271 I HN -0.046 nan 8.210 nan 0.000 0.431 272 I N 3.910 124.537 120.570 0.094 0.000 2.412 272 I HA 0.308 4.478 4.170 -0.001 0.000 0.296 272 I C 0.533 176.712 176.117 0.104 0.000 0.987 272 I CA -0.470 60.906 61.300 0.126 0.000 1.180 272 I CB 2.008 40.043 38.000 0.058 0.000 1.340 272 I HN 0.526 nan 8.210 nan 0.000 0.455 273 S N 3.548 119.324 115.700 0.128 0.000 2.580 273 S HA 0.089 4.558 4.470 -0.001 0.000 0.274 273 S C 0.218 174.857 174.600 0.066 0.000 1.329 273 S CA -0.106 58.145 58.200 0.086 0.000 1.036 273 S CB 0.198 63.449 63.200 0.085 0.000 0.919 273 S HN 0.792 nan 8.310 nan 0.000 0.515 274 D N 2.097 122.525 120.400 0.046 0.000 2.772 274 D HA -0.142 4.498 4.640 -0.001 0.000 0.233 274 D C -0.362 175.958 176.300 0.033 0.000 1.143 274 D CA 1.176 55.197 54.000 0.036 0.000 0.700 274 D CB -1.439 39.383 40.800 0.036 0.000 1.076 274 D HN 0.820 nan 8.370 nan 0.000 0.430 275 D N -2.011 118.409 120.400 0.033 0.000 2.837 275 D HA -0.162 4.477 4.640 -0.001 0.000 0.230 275 D C 1.009 177.327 176.300 0.030 0.000 1.152 275 D CA 1.621 55.638 54.000 0.029 0.000 0.736 275 D CB -1.420 39.393 40.800 0.021 0.000 1.084 275 D HN 0.624 nan 8.370 nan 0.000 0.429 276 G N 0.018 108.842 108.800 0.039 0.000 2.580 276 G HA2 0.504 4.463 3.960 -0.001 0.000 0.278 276 G HA3 0.504 4.463 3.960 -0.001 0.000 0.278 276 G C 0.090 175.010 174.900 0.034 0.000 1.212 276 G CA -0.091 45.031 45.100 0.036 0.000 0.939 276 G HN 0.221 nan 8.290 nan 0.000 0.513 277 D N -2.537 117.882 120.400 0.031 0.000 2.592 277 D HA 0.407 5.046 4.640 -0.001 0.000 0.263 277 D C -1.649 174.699 176.300 0.079 0.000 1.132 277 D CA -0.939 53.089 54.000 0.047 0.000 0.996 277 D CB 1.307 42.128 40.800 0.035 0.000 1.442 277 D HN 0.297 nan 8.370 nan 0.000 0.486 278 Y N 0.011 120.268 120.300 -0.071 0.000 2.328 278 Y HA 0.433 4.982 4.550 -0.001 0.000 0.336 278 Y C -0.870 174.993 175.900 -0.062 0.000 0.960 278 Y CA -0.773 57.270 58.100 -0.094 0.000 1.134 278 Y CB 1.463 39.863 38.460 -0.099 0.000 1.166 278 Y HN 0.238 nan 8.280 nan 0.000 0.464 279 E N 6.317 126.294 120.200 -0.371 0.000 2.593 279 E HA 0.102 4.451 4.350 -0.001 0.000 0.232 279 E C -0.778 175.505 176.600 -0.530 0.000 1.026 279 E CA -0.619 55.547 56.400 -0.390 0.000 0.772 279 E CB 1.125 30.717 29.700 -0.181 0.000 1.310 279 E HN 0.674 nan 8.360 nan 0.000 0.413 280 K N 3.375 123.267 120.400 -0.846 0.000 2.543 280 K HA -0.060 4.259 4.320 -0.001 0.000 0.279 280 K C -1.503 174.937 176.600 -0.267 0.000 1.001 280 K CA -0.305 55.590 56.287 -0.655 0.000 1.088 280 K CB 0.532 32.767 32.500 -0.441 0.000 0.863 280 K HN 0.122 nan 8.250 nan 0.000 0.488 281 P HA 0.141 nan 4.420 nan 0.000 0.243 281 P C -1.177 176.133 177.300 0.016 0.000 1.672 281 P CA -0.124 62.950 63.100 -0.044 0.000 1.000 281 P CB 0.254 31.957 31.700 0.005 0.000 1.562 295 S N 1.112 116.863 115.700 0.085 0.000 2.656 295 S HA 1.027 5.496 4.470 -0.001 0.000 0.273 295 S C -1.162 173.534 174.600 0.161 0.000 1.168 295 S CA -0.383 57.825 58.200 0.013 0.000 0.817 295 S CB 2.344 65.510 63.200 -0.057 0.000 1.146 295 S HN 2.465 nan 8.310 nan 0.000 0.475 296 F N -1.011 118.953 119.950 0.024 0.000 2.665 296 F HA 0.738 5.265 4.527 -0.001 0.000 0.308 296 F C -1.611 174.211 175.800 0.036 0.000 1.112 296 F CA -1.403 56.613 58.000 0.026 0.000 0.972 296 F CB 0.781 39.795 39.000 0.025 0.000 1.295 296 F HN 0.519 nan 8.300 nan 0.000 0.440 297 I N 3.758 124.444 120.570 0.193 0.000 2.385 297 I HA 0.421 4.591 4.170 -0.001 0.000 0.294 297 I C -0.399 175.844 176.117 0.211 0.000 0.988 297 I CA -0.601 60.746 61.300 0.078 0.000 1.265 297 I CB 1.214 39.245 38.000 0.050 0.000 1.388 297 I HN 0.759 nan 8.210 nan 0.000 0.480 298 F N 5.835 125.832 119.950 0.078 0.000 2.556 298 F HA 0.753 5.280 4.527 -0.001 0.000 0.327 298 F C -1.378 174.497 175.800 0.125 0.000 1.059 298 F CA -1.266 56.772 58.000 0.063 0.000 0.953 298 F CB 1.527 40.509 39.000 -0.030 0.000 1.227 298 F HN 0.367 nan 8.300 nan 0.000 0.478 299 Y N 1.792 122.205 120.300 0.188 0.000 2.399 299 Y HA 0.497 5.046 4.550 -0.001 0.000 0.327 299 Y C -1.620 174.388 175.900 0.179 0.000 1.111 299 Y CA -0.566 57.605 58.100 0.117 0.000 1.047 299 Y CB 1.780 40.260 38.460 0.035 0.000 1.259 299 Y HN 0.887 nan 8.280 nan 0.000 0.434 300 Q N 7.999 127.791 119.800 -0.014 0.000 2.487 300 Q HA 0.448 4.787 4.340 -0.001 0.000 0.234 300 Q C -3.175 172.856 176.000 0.051 0.000 0.828 300 Q CA -1.911 53.977 55.803 0.142 0.000 0.907 300 Q CB 2.249 31.154 28.738 0.278 0.000 1.462 300 Q HN 0.321 nan 8.270 nan 0.000 0.442 301 P HA 0.180 nan 4.420 nan 0.000 0.271 301 P C -0.968 176.383 177.300 0.085 0.000 1.216 301 P CA -0.140 62.993 63.100 0.055 0.000 0.771 301 P CB 0.991 32.749 31.700 0.096 0.000 0.864 302 V N 3.699 123.658 119.914 0.075 0.000 2.823 302 V HA 0.539 4.658 4.120 -0.001 0.000 0.312 302 V C -0.174 175.942 176.094 0.036 0.000 1.072 302 V CA -0.294 62.040 62.300 0.056 0.000 0.937 302 V CB 2.576 34.426 31.823 0.044 0.000 1.013 302 V HN 0.463 nan 8.190 nan 0.000 0.430 303 T N 5.224 119.791 114.554 0.020 0.000 2.890 303 T HA 0.645 4.995 4.350 -0.001 0.000 0.295 303 T C -0.673 174.024 174.700 -0.004 0.000 0.993 303 T CA -0.122 61.986 62.100 0.013 0.000 0.979 303 T CB 0.756 69.635 68.868 0.019 0.000 0.967 303 T HN 0.387 nan 8.240 nan 0.000 0.441 304 I N 2.780 123.342 120.570 -0.012 0.000 2.418 304 I HA 0.572 4.742 4.170 -0.001 0.000 0.287 304 I C 1.110 177.215 176.117 -0.021 0.000 1.008 304 I CA -0.435 60.850 61.300 -0.025 0.000 1.104 304 I CB 1.414 39.387 38.000 -0.044 0.000 1.264 304 I HN 0.893 nan 8.210 nan 0.000 0.438 305 G N 6.244 115.033 108.800 -0.019 0.000 2.565 305 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.295 305 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.295 305 G C 0.556 175.452 174.900 -0.007 0.000 1.165 305 G CA 0.345 45.436 45.100 -0.016 0.000 0.977 305 G HN 0.653 nan 8.290 nan 0.000 0.546 306 K N 1.344 121.741 120.400 -0.005 0.000 2.358 306 K HA 0.591 4.910 4.320 -0.001 0.000 0.197 306 K C 0.872 177.478 176.600 0.010 0.000 1.025 306 K CA 0.515 56.805 56.287 0.004 0.000 1.104 306 K CB 0.941 33.444 32.500 0.005 0.000 0.855 306 K HN 0.744 nan 8.250 nan 0.000 0.531 307 A N 1.791 124.615 122.820 0.006 0.000 2.310 307 A HA 0.360 4.679 4.320 -0.001 0.000 0.299 307 A C -0.522 177.076 177.584 0.024 0.000 1.147 307 A CA -0.418 51.628 52.037 0.016 0.000 0.818 307 A CB 0.495 19.497 19.000 0.004 0.000 1.096 307 A HN 0.064 nan 8.150 nan 0.000 0.495 308 K N 0.453 120.877 120.400 0.039 0.000 2.156 308 K HA 0.752 5.071 4.320 -0.001 0.000 0.254 308 K C -0.582 176.058 176.600 0.066 0.000 0.950 308 K CA -0.357 55.959 56.287 0.047 0.000 0.849 308 K CB 2.242 34.772 32.500 0.049 0.000 1.100 308 K HN 0.897 nan 8.250 nan 0.000 0.434 309 A N 2.107 124.969 122.820 0.070 0.000 2.604 309 A HA 0.464 4.783 4.320 -0.001 0.000 0.295 309 A C -1.410 176.228 177.584 0.090 0.000 1.067 309 A CA -0.939 51.158 52.037 0.100 0.000 0.683 309 A CB 1.223 20.288 19.000 0.108 0.000 1.281 309 A HN 0.736 nan 8.150 nan 0.000 0.407 310 R N 0.870 121.429 120.500 0.098 0.000 2.230 310 R HA 0.325 4.664 4.340 -0.001 0.000 0.337 310 R C -1.044 175.329 176.300 0.121 0.000 1.063 310 R CA -0.216 55.873 56.100 -0.019 0.000 0.935 310 R CB 0.581 30.819 30.300 -0.104 0.000 1.121 310 R HN 0.522 nan 8.270 nan 0.000 0.486 311 F N 5.576 125.502 119.950 -0.041 0.000 2.466 311 F HA 0.145 4.671 4.527 -0.001 0.000 0.363 311 F C -0.129 175.739 175.800 0.112 0.000 1.109 311 F CA -0.430 57.628 58.000 0.096 0.000 1.161 311 F CB -0.016 39.072 39.000 0.146 0.000 1.117 311 F HN 0.443 nan 8.300 nan 0.000 0.539 312 H N 4.542 123.420 119.070 -0.321 0.000 3.026 312 H HA 0.612 5.167 4.556 -0.001 0.000 0.352 312 H C -0.981 173.826 175.328 -0.868 0.000 1.090 312 H CA -0.258 55.392 56.048 -0.664 0.000 1.268 312 H CB 1.491 31.068 29.762 -0.309 0.000 1.816 312 H HN 0.823 nan 8.280 nan 0.000 0.518 313 G N 2.880 110.526 108.800 -1.923 0.000 2.428 313 G HA2 0.352 4.312 3.960 -0.001 0.000 0.304 313 G HA3 0.352 4.312 3.960 -0.001 0.000 0.304 313 G C -1.888 172.416 174.900 -0.993 0.000 1.303 313 G CA -1.070 43.211 45.100 -1.364 0.000 0.825 313 G HN 0.717 nan 8.290 nan 0.000 0.484 314 R N -0.598 119.634 120.500 -0.448 0.000 2.574 314 R HA 0.649 4.988 4.340 -0.001 0.000 0.288 314 R C -1.677 174.493 176.300 -0.217 0.000 1.004 314 R CA -0.524 55.413 56.100 -0.271 0.000 0.895 314 R CB 2.264 32.434 30.300 -0.217 0.000 1.191 314 R HN 0.443 nan 8.270 nan 0.000 0.444 315 V N 3.465 123.132 119.914 -0.411 0.000 2.384 315 V HA 0.402 4.522 4.120 -0.001 0.000 0.287 315 V C -0.327 175.480 176.094 -0.477 0.000 1.020 315 V CA -0.539 61.474 62.300 -0.479 0.000 0.850 315 V CB 1.722 33.108 31.823 -0.728 0.000 0.987 315 V HN 0.814 nan 8.190 nan 0.000 0.436 316 T N 4.534 118.939 114.554 -0.248 0.000 2.779 316 T HA 0.438 4.787 4.350 -0.001 0.000 0.280 316 T C -0.433 174.213 174.700 -0.089 0.000 0.987 316 T CA -0.365 61.643 62.100 -0.154 0.000 0.966 316 T CB 1.478 70.279 68.868 -0.112 0.000 0.933 316 T HN 0.657 nan 8.240 nan 0.000 0.442 317 Q N 4.680 124.459 119.800 -0.035 0.000 2.394 317 Q HA 0.396 4.735 4.340 -0.001 0.000 0.259 317 Q C -2.393 173.610 176.000 0.005 0.000 1.021 317 Q CA -2.009 53.797 55.803 0.005 0.000 0.805 317 Q CB 0.898 29.671 28.738 0.058 0.000 1.226 317 Q HN 0.299 nan 8.270 nan 0.000 0.476 318 P HA 0.000 nan 4.420 nan 0.000 0.216 318 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 318 P CB 0.000 31.693 31.700 -0.012 0.000 0.726