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 2z56_1_A DATA FIRST_RESID 81 DATA SEQUENCE QPAQTIPWGI ERVKAPSVWS ITDGSVSVIQ VAVLDTGVDY DHPDLAANIA DATA SEQUENCE WcVSTLRGKV STKLRDcADQ NGHGTHVIGT IAALNNDIGV VGVAPGVQIY DATA SEQUENCE SVRVLDARGS GSYSDIAIGI EQAILGPDGV ADKDGDGIIA GDPDDDAAEV DATA SEQUENCE ISMSLGGPAD DSYLYDMIIQ AYNAGIVIVA ASGNEGAPSP SYPAAYPEVI DATA SEQUENCE AVGAIDSNDN IASFSNRQPE VSAPGVDILS TYPDDSYETL MGTAMATPHV DATA SEQUENCE SGVVALIQAA YYQKYGKILP VGTFDDISKN TVRGILHITA DDLGPTGWDA DATA SEQUENCE DYGYGVVRAA LAVQAALG 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 81 Q HA 0.000 nan 4.340 nan 0.000 0.214 81 Q C 0.000 176.030 176.000 0.050 0.000 1.003 81 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 81 Q CB 0.000 28.794 28.738 0.093 0.000 1.108 82 P HA 0.564 nan 4.420 nan 0.000 0.276 82 P C -0.687 176.574 177.300 -0.065 0.000 1.252 82 P CA -0.468 62.608 63.100 -0.040 0.000 0.802 82 P CB 0.609 32.254 31.700 -0.091 0.000 1.035 83 A N 1.200 123.990 122.820 -0.050 0.000 2.425 83 A HA 0.084 4.368 4.320 -0.060 0.000 0.242 83 A C 0.523 178.064 177.584 -0.073 0.000 1.077 83 A CA -0.304 51.708 52.037 -0.042 0.000 0.781 83 A CB -0.281 18.706 19.000 -0.022 0.000 1.020 83 A HN 0.688 nan 8.150 nan 0.000 0.494 84 Q N 0.239 120.008 119.800 -0.053 0.000 2.300 84 Q HA 0.289 4.593 4.340 -0.060 0.000 0.280 84 Q C -0.053 175.924 176.000 -0.037 0.000 1.033 84 Q CA 0.564 56.333 55.803 -0.057 0.000 0.903 84 Q CB 0.406 29.129 28.738 -0.025 0.000 1.195 84 Q HN 0.763 nan 8.270 nan 0.000 0.386 85 T N 3.756 118.282 114.554 -0.047 0.000 2.908 85 T HA 0.542 4.856 4.350 -0.060 0.000 0.290 85 T C -0.643 174.072 174.700 0.025 0.000 1.034 85 T CA -0.721 61.376 62.100 -0.005 0.000 1.010 85 T CB 0.701 69.562 68.868 -0.013 0.000 1.068 85 T HN 0.557 nan 8.240 nan 0.000 0.481 86 I N 5.328 125.936 120.570 0.062 0.000 2.291 86 I HA 0.300 4.434 4.170 -0.060 0.000 0.290 86 I C -1.996 174.173 176.117 0.086 0.000 1.050 86 I CA -2.203 59.153 61.300 0.095 0.000 1.245 86 I CB 1.383 39.459 38.000 0.126 0.000 1.405 86 I HN 0.470 nan 8.210 nan 0.000 0.478 87 P HA -0.099 nan 4.420 nan 0.000 0.267 87 P C 0.945 178.285 177.300 0.067 0.000 1.200 87 P CA -0.234 62.904 63.100 0.063 0.000 0.772 87 P CB 0.340 32.039 31.700 -0.002 0.000 0.855 88 W N 2.583 123.925 121.300 0.069 0.000 2.325 88 W HA -0.150 4.474 4.660 -0.060 0.000 0.299 88 W C 1.277 177.831 176.519 0.058 0.000 1.215 88 W CA 1.477 58.852 57.345 0.049 0.000 1.244 88 W CB -2.097 27.384 29.460 0.035 0.000 1.140 88 W HN 0.408 nan 8.180 nan 0.000 0.523 89 G N 2.151 110.405 108.800 -0.910 0.000 2.422 89 G HA2 -0.220 3.704 3.960 -0.060 0.000 0.218 89 G HA3 -0.220 3.704 3.960 -0.060 0.000 0.218 89 G C 1.482 176.260 174.900 -0.203 0.000 1.146 89 G CA 1.542 46.122 45.100 -0.866 0.000 0.769 89 G HN 0.148 nan 8.290 nan 0.000 0.547 90 I N 1.268 121.832 120.570 -0.011 0.000 2.286 90 I HA -0.084 4.050 4.170 -0.060 0.000 0.248 90 I C 2.577 178.699 176.117 0.008 0.000 1.115 90 I CA 0.834 62.175 61.300 0.068 0.000 1.392 90 I CB -1.021 37.039 38.000 0.101 0.000 1.065 90 I HN 0.216 nan 8.210 nan 0.000 0.418 91 E N 0.650 120.858 120.200 0.014 0.000 2.051 91 E HA -0.247 4.066 4.350 -0.060 0.000 0.192 91 E C 2.270 178.881 176.600 0.019 0.000 0.991 91 E CA 1.059 57.468 56.400 0.014 0.000 0.799 91 E CB -0.336 29.411 29.700 0.078 0.000 0.748 91 E HN 0.297 nan 8.360 nan 0.000 0.449 92 R N 1.356 121.886 120.500 0.049 0.000 2.120 92 R HA -0.103 4.200 4.340 -0.060 0.000 0.234 92 R C 2.208 178.510 176.300 0.003 0.000 1.123 92 R CA 1.226 57.367 56.100 0.068 0.000 0.975 92 R CB -0.502 29.886 30.300 0.146 0.000 0.866 92 R HN 0.200 nan 8.270 nan 0.000 0.446 93 V N -1.782 118.116 119.914 -0.028 0.000 3.630 93 V HA 0.227 4.310 4.120 -0.060 0.000 0.273 93 V C -0.215 175.861 176.094 -0.029 0.000 1.248 93 V CA -0.011 62.280 62.300 -0.015 0.000 1.170 93 V CB -0.478 31.357 31.823 0.020 0.000 0.899 93 V HN 0.229 nan 8.190 nan 0.000 0.457 94 K N -0.471 119.893 120.400 -0.059 0.000 3.125 94 K HA -0.218 4.065 4.320 -0.060 0.000 0.268 94 K C 0.945 177.438 176.600 -0.179 0.000 1.078 94 K CA 0.986 57.210 56.287 -0.105 0.000 0.775 94 K CB -2.257 30.202 32.500 -0.069 0.000 1.253 94 K HN 0.863 nan 8.250 nan 0.000 0.486 95 A N -0.056 122.623 122.820 -0.236 0.000 1.903 95 A HA 0.061 4.344 4.320 -0.060 0.000 0.213 95 A C -0.583 176.398 177.584 -1.005 0.000 1.185 95 A CA 0.905 52.712 52.037 -0.384 0.000 0.628 95 A CB -0.508 18.417 19.000 -0.125 0.000 0.830 95 A HN 0.276 nan 8.150 nan 0.000 0.446 96 P HA -0.164 nan 4.420 nan 0.000 0.218 96 P C 1.700 178.492 177.300 -0.847 0.000 1.148 96 P CA 1.974 64.094 63.100 -1.633 0.000 0.822 96 P CB -0.151 31.074 31.700 -0.791 0.000 0.784 97 S N -1.777 113.627 115.700 -0.492 0.000 2.522 97 S HA -0.031 4.402 4.470 -0.060 0.000 0.227 97 S C 1.725 176.206 174.600 -0.199 0.000 0.986 97 S CA 0.570 58.617 58.200 -0.256 0.000 0.929 97 S CB -1.340 61.762 63.200 -0.163 0.000 0.769 97 S HN -0.039 nan 8.310 nan 0.000 0.529 98 V N 0.104 119.847 119.914 -0.285 0.000 2.951 98 V HA 0.020 4.104 4.120 -0.060 0.000 0.255 98 V C 2.090 178.226 176.094 0.070 0.000 1.088 98 V CA 0.696 62.939 62.300 -0.095 0.000 1.109 98 V CB -0.934 30.855 31.823 -0.056 0.000 0.724 98 V HN 0.595 nan 8.190 nan 0.000 0.471 99 W N 1.073 122.375 121.300 0.005 0.000 2.392 99 W HA -0.152 4.470 4.660 -0.063 0.000 0.279 99 W C 2.825 179.344 176.519 0.001 0.000 1.225 99 W CA 1.382 58.729 57.345 0.003 0.000 1.233 99 W CB -1.593 27.868 29.460 0.002 0.000 1.122 99 W HN 0.530 nan 8.180 nan 0.000 0.561 100 S N -0.111 115.699 115.700 0.183 0.000 2.399 100 S HA -0.170 4.264 4.470 -0.060 0.000 0.231 100 S C 1.784 176.433 174.600 0.082 0.000 1.022 100 S CA 1.313 59.579 58.200 0.110 0.000 0.983 100 S CB -0.816 62.423 63.200 0.065 0.000 0.803 100 S HN 0.239 nan 8.310 nan 0.000 0.480 101 I N 0.549 121.166 120.570 0.079 0.000 2.206 101 I HA 0.070 4.204 4.170 -0.060 0.000 0.239 101 I C 1.349 177.507 176.117 0.068 0.000 1.078 101 I CA 1.073 62.406 61.300 0.055 0.000 1.367 101 I CB -0.169 37.858 38.000 0.044 0.000 1.078 101 I HN 0.349 nan 8.210 nan 0.000 0.413 102 T N -0.134 114.483 114.554 0.106 0.000 2.932 102 T HA 0.175 4.489 4.350 -0.060 0.000 0.318 102 T C -1.001 173.799 174.700 0.166 0.000 1.265 102 T CA -0.742 61.421 62.100 0.105 0.000 1.036 102 T CB 1.443 70.360 68.868 0.082 0.000 1.209 102 T HN 0.321 nan 8.240 nan 0.000 0.484 103 D N 1.386 121.837 120.400 0.085 0.000 2.368 103 D HA 0.292 4.896 4.640 -0.060 0.000 0.218 103 D C 1.432 177.727 176.300 -0.008 0.000 1.112 103 D CA 0.537 54.542 54.000 0.008 0.000 0.834 103 D CB -0.212 40.471 40.800 -0.194 0.000 0.953 103 D HN 1.133 nan 8.370 nan 0.000 0.505 104 G N 0.661 109.478 108.800 0.029 0.000 2.176 104 G HA2 -0.310 3.614 3.960 -0.060 0.000 0.253 104 G HA3 -0.310 3.614 3.960 -0.060 0.000 0.253 104 G C 0.648 175.539 174.900 -0.014 0.000 0.979 104 G CA 0.329 45.436 45.100 0.012 0.000 0.641 104 G HN 0.747 nan 8.290 nan 0.000 0.530 105 S N -0.107 115.582 115.700 -0.018 0.000 3.456 105 S HA 0.558 4.992 4.470 -0.060 0.000 0.229 105 S C 0.341 174.934 174.600 -0.012 0.000 1.416 105 S CA 0.052 58.237 58.200 -0.024 0.000 1.197 105 S CB 0.777 63.959 63.200 -0.030 0.000 1.201 105 S HN 0.797 nan 8.310 nan 0.000 0.479 106 V N 2.199 122.105 119.914 -0.013 0.000 2.370 106 V HA 0.281 4.365 4.120 -0.060 0.000 0.279 106 V C 1.559 177.614 176.094 -0.065 0.000 1.029 106 V CA -0.303 61.992 62.300 -0.008 0.000 0.870 106 V CB 1.169 33.010 31.823 0.030 0.000 0.984 106 V HN 0.691 nan 8.190 nan 0.000 0.451 107 S N 4.156 119.823 115.700 -0.056 0.000 2.392 107 S HA -0.159 4.274 4.470 -0.060 0.000 0.232 107 S C 1.757 176.276 174.600 -0.135 0.000 1.041 107 S CA 2.418 60.573 58.200 -0.075 0.000 1.026 107 S CB -0.032 63.146 63.200 -0.037 0.000 0.845 107 S HN 0.673 nan 8.310 nan 0.000 0.465 108 V N 1.407 121.173 119.914 -0.247 0.000 3.217 108 V HA 0.214 4.298 4.120 -0.060 0.000 0.264 108 V C 0.263 176.198 176.094 -0.265 0.000 1.135 108 V CA 0.449 62.563 62.300 -0.311 0.000 1.142 108 V CB -0.263 31.186 31.823 -0.624 0.000 0.754 108 V HN 0.368 nan 8.190 nan 0.000 0.484 109 I N 1.805 122.238 120.570 -0.228 0.000 2.312 109 I HA 0.442 4.576 4.170 -0.060 0.000 0.291 109 I C -0.342 175.660 176.117 -0.192 0.000 1.031 109 I CA 0.127 61.318 61.300 -0.183 0.000 1.293 109 I CB 0.797 38.722 38.000 -0.124 0.000 1.403 109 I HN 0.343 nan 8.210 nan 0.000 0.484 110 Q N 4.733 124.383 119.800 -0.250 0.000 2.356 110 Q HA 0.552 4.856 4.340 -0.060 0.000 0.270 110 Q C -0.872 174.950 176.000 -0.297 0.000 1.058 110 Q CA -0.571 54.996 55.803 -0.393 0.000 0.802 110 Q CB 3.082 31.276 28.738 -0.906 0.000 1.303 110 Q HN 0.392 nan 8.270 nan 0.000 0.444 111 V N 1.466 121.247 119.914 -0.221 0.000 2.370 111 V HA 0.764 4.848 4.120 -0.060 0.000 0.283 111 V C -0.407 175.657 176.094 -0.051 0.000 1.023 111 V CA -0.854 61.382 62.300 -0.106 0.000 0.857 111 V CB 1.275 33.069 31.823 -0.047 0.000 0.985 111 V HN 0.853 nan 8.190 nan 0.000 0.443 112 A N 5.222 128.054 122.820 0.021 0.000 2.289 112 A HA 0.720 5.003 4.320 -0.060 0.000 0.298 112 A C -0.431 177.211 177.584 0.097 0.000 1.208 112 A CA -0.376 51.742 52.037 0.136 0.000 0.845 112 A CB 0.735 19.863 19.000 0.213 0.000 1.125 112 A HN 0.709 nan 8.150 nan 0.000 0.517 113 V N 4.376 124.348 119.914 0.095 0.000 2.326 113 V HA 0.250 4.333 4.120 -0.060 0.000 0.281 113 V C -0.762 175.369 176.094 0.062 0.000 1.015 113 V CA -0.340 62.001 62.300 0.068 0.000 0.823 113 V CB 0.845 32.698 31.823 0.050 0.000 1.009 113 V HN 0.693 nan 8.190 nan 0.000 0.436 114 L N 5.461 126.723 121.223 0.064 0.000 2.270 114 L HA 0.613 4.917 4.340 -0.060 0.000 0.286 114 L C 0.205 177.112 176.870 0.062 0.000 1.059 114 L CA 0.914 55.785 54.840 0.052 0.000 0.839 114 L CB 0.156 42.246 42.059 0.053 0.000 1.221 114 L HN 0.715 nan 8.230 nan 0.000 0.431 115 D N -0.290 120.144 120.400 0.056 0.000 3.557 115 D HA 0.127 4.730 4.640 -0.060 0.000 0.331 115 D C 0.623 176.958 176.300 0.058 0.000 1.442 115 D CA 0.372 54.424 54.000 0.088 0.000 0.971 115 D CB 1.549 42.428 40.800 0.131 0.000 1.423 115 D HN 0.314 nan 8.370 nan 0.000 0.604 116 T N -1.119 113.482 114.554 0.078 0.000 3.160 116 T HA 0.456 4.770 4.350 -0.060 0.000 0.257 116 T C 1.081 175.792 174.700 0.019 0.000 1.147 116 T CA 1.115 63.238 62.100 0.039 0.000 1.064 116 T CB 0.040 68.933 68.868 0.042 0.000 0.949 116 T HN 0.827 nan 8.240 nan 0.000 0.526 117 G N -0.023 108.789 108.800 0.020 0.000 2.428 117 G HA2 0.161 4.085 3.960 -0.060 0.000 0.202 117 G HA3 0.161 4.085 3.960 -0.060 0.000 0.202 117 G C -1.107 173.804 174.900 0.017 0.000 1.247 117 G CA -0.440 44.665 45.100 0.008 0.000 1.020 117 G HN 1.098 nan 8.290 nan 0.000 0.529 118 V N -0.083 119.851 119.914 0.032 0.000 2.969 118 V HA 0.599 4.682 4.120 -0.060 0.000 0.304 118 V C -1.121 174.991 176.094 0.030 0.000 1.192 118 V CA 0.109 62.426 62.300 0.029 0.000 0.962 118 V CB 1.960 33.815 31.823 0.052 0.000 1.045 118 V HN 1.220 nan 8.190 nan 0.000 0.428 119 D N 4.449 124.826 120.400 -0.038 0.000 2.441 119 D HA 0.062 4.666 4.640 -0.060 0.000 0.243 119 D C 0.876 177.125 176.300 -0.084 0.000 1.257 119 D CA 0.259 54.187 54.000 -0.120 0.000 1.027 119 D CB 0.123 40.877 40.800 -0.076 0.000 1.084 119 D HN 0.657 nan 8.370 nan 0.000 0.514 120 Y N 1.147 121.450 120.300 0.005 0.000 2.571 120 Y HA 0.016 4.530 4.550 -0.061 0.000 0.294 120 Y C 1.189 177.105 175.900 0.027 0.000 1.141 120 Y CA 0.608 58.715 58.100 0.012 0.000 1.308 120 Y CB -0.089 38.370 38.460 -0.001 0.000 1.002 120 Y HN 0.168 nan 8.280 nan 0.000 0.551 121 D N -0.877 119.442 120.400 -0.134 0.000 2.395 121 D HA -0.020 4.583 4.640 -0.060 0.000 0.213 121 D C -0.249 176.038 176.300 -0.022 0.000 1.110 121 D CA -0.420 53.562 54.000 -0.031 0.000 0.835 121 D CB -1.294 39.437 40.800 -0.114 0.000 0.965 121 D HN 0.559 nan 8.370 nan 0.000 0.505 122 H N 1.961 120.969 119.070 -0.104 0.000 3.157 122 H HA 0.019 4.540 4.556 -0.060 0.000 0.299 122 H C -1.229 174.076 175.328 -0.038 0.000 0.961 122 H CA -0.822 55.170 56.048 -0.092 0.000 1.428 122 H CB 1.155 30.850 29.762 -0.111 0.000 1.459 122 H HN -0.150 nan 8.280 nan 0.000 0.566 123 P HA -0.185 nan 4.420 nan 0.000 0.217 123 P C 0.737 178.159 177.300 0.204 0.000 1.148 123 P CA 1.286 64.453 63.100 0.111 0.000 0.828 123 P CB 0.327 32.051 31.700 0.041 0.000 0.783 124 D N -1.915 118.734 120.400 0.415 0.000 2.340 124 D HA 0.098 4.702 4.640 -0.060 0.000 0.220 124 D C 1.542 177.866 176.300 0.040 0.000 1.039 124 D CA 0.412 54.536 54.000 0.208 0.000 0.866 124 D CB -0.063 40.888 40.800 0.251 0.000 0.913 124 D HN 0.147 nan 8.370 nan 0.000 0.523 125 L N -1.344 119.909 121.223 0.051 0.000 2.806 125 L HA 0.338 4.642 4.340 -0.060 0.000 0.242 125 L C 2.266 179.160 176.870 0.040 0.000 1.068 125 L CA 0.361 55.196 54.840 -0.007 0.000 0.923 125 L CB -0.268 41.757 42.059 -0.058 0.000 1.364 125 L HN -0.140 nan 8.230 nan 0.000 0.511 126 A N 1.307 124.174 122.820 0.080 0.000 1.896 126 A HA -0.329 3.955 4.320 -0.060 0.000 0.220 126 A C 2.373 179.998 177.584 0.069 0.000 1.206 126 A CA 2.557 54.648 52.037 0.089 0.000 0.647 126 A CB -0.850 18.207 19.000 0.096 0.000 0.828 126 A HN 0.393 nan 8.150 nan 0.000 0.455 127 A N -1.086 121.763 122.820 0.048 0.000 2.125 127 A HA -0.134 4.150 4.320 -0.060 0.000 0.219 127 A C 1.672 179.272 177.584 0.028 0.000 1.156 127 A CA 1.706 53.763 52.037 0.033 0.000 0.671 127 A CB -0.453 18.558 19.000 0.017 0.000 0.794 127 A HN 0.554 nan 8.150 nan 0.000 0.459 128 N N -0.287 118.429 118.700 0.025 0.000 2.236 128 N HA 0.131 4.835 4.740 -0.060 0.000 0.196 128 N C -0.255 175.287 175.510 0.053 0.000 1.114 128 N CA 0.076 53.138 53.050 0.020 0.000 0.859 128 N CB 0.320 38.802 38.487 -0.008 0.000 0.982 128 N HN 0.269 nan 8.380 nan 0.000 0.493 129 I N 1.408 122.024 120.570 0.076 0.000 2.347 129 I HA 0.137 4.271 4.170 -0.060 0.000 0.294 129 I C 1.313 177.515 176.117 0.142 0.000 1.090 129 I CA -0.243 61.123 61.300 0.111 0.000 1.314 129 I CB 0.192 38.260 38.000 0.113 0.000 1.423 129 I HN -0.077 nan 8.210 nan 0.000 0.503 130 A N 6.117 129.065 122.820 0.214 0.000 2.030 130 A HA 0.057 4.340 4.320 -0.060 0.000 0.215 130 A C 0.372 178.160 177.584 0.341 0.000 1.164 130 A CA 0.408 52.602 52.037 0.262 0.000 0.697 130 A CB 0.254 19.449 19.000 0.325 0.000 0.827 130 A HN 0.703 nan 8.150 nan 0.000 0.457 131 W N -1.986 119.360 121.300 0.077 0.000 3.573 131 W HA 0.497 5.120 4.660 -0.062 0.000 0.306 131 W C -1.903 174.583 176.519 -0.056 0.000 1.227 131 W CA -1.459 55.830 57.345 -0.093 0.000 1.212 131 W CB 0.924 30.128 29.460 -0.427 0.000 1.331 131 W HN 0.026 nan 8.180 nan 0.000 0.524 132 c N 7.379 125.796 118.600 -0.304 0.000 2.340 132 c HA 0.858 5.391 4.570 -0.060 0.000 0.323 132 c C -1.181 172.505 174.090 -0.673 0.000 1.260 132 c CA -0.460 55.642 56.329 -0.378 0.000 1.464 132 c CB 0.061 42.449 42.510 -0.204 0.000 2.156 132 c HN 0.568 nan 8.230 nan 0.000 0.476 133 V N 5.062 124.551 119.914 -0.709 0.000 3.078 133 V HA 0.891 4.975 4.120 -0.060 0.000 0.311 133 V C -0.564 175.318 176.094 -0.354 0.000 1.138 133 V CA -0.028 61.879 62.300 -0.654 0.000 1.007 133 V CB 2.619 33.772 31.823 -1.118 0.000 1.045 133 V HN 0.929 nan 8.190 nan 0.000 0.432 134 S N 1.477 117.034 115.700 -0.238 0.000 2.521 134 S HA 0.602 5.036 4.470 -0.060 0.000 0.295 134 S C 0.265 174.805 174.600 -0.101 0.000 1.098 134 S CA 0.215 58.333 58.200 -0.138 0.000 0.999 134 S CB 1.771 64.915 63.200 -0.093 0.000 1.034 134 S HN 1.298 nan 8.310 nan 0.000 0.483 135 T N 2.295 116.810 114.554 -0.065 0.000 3.132 135 T HA 0.361 4.675 4.350 -0.060 0.000 0.274 135 T C 0.464 175.158 174.700 -0.010 0.000 1.011 135 T CA -0.306 61.776 62.100 -0.030 0.000 0.899 135 T CB -0.507 68.353 68.868 -0.014 0.000 1.089 135 T HN 0.530 nan 8.240 nan 0.000 0.543 136 L N 2.384 123.598 121.223 -0.015 0.000 2.578 136 L HA 0.190 4.494 4.340 -0.060 0.000 0.279 136 L C 0.611 177.481 176.870 0.000 0.000 1.227 136 L CA -0.083 54.755 54.840 -0.003 0.000 0.900 136 L CB 0.034 42.088 42.059 -0.008 0.000 1.144 136 L HN 0.323 nan 8.230 nan 0.000 0.496 137 R N 1.992 122.497 120.500 0.009 0.000 3.878 137 R HA -0.181 4.123 4.340 -0.060 0.000 0.330 137 R C 0.930 177.234 176.300 0.007 0.000 1.186 137 R CA 0.903 57.008 56.100 0.008 0.000 0.885 137 R CB -2.694 27.607 30.300 0.002 0.000 1.377 137 R HN 1.143 nan 8.270 nan 0.000 0.523 138 G N -0.454 108.352 108.800 0.011 0.000 2.155 138 G HA2 -0.386 3.538 3.960 -0.060 0.000 0.257 138 G HA3 -0.386 3.538 3.960 -0.060 0.000 0.257 138 G C -0.079 174.824 174.900 0.004 0.000 0.983 138 G CA 0.870 45.975 45.100 0.010 0.000 0.676 138 G HN 0.399 nan 8.290 nan 0.000 0.528 139 K N 0.348 120.748 120.400 -0.001 0.000 2.367 139 K HA 0.536 4.820 4.320 -0.060 0.000 0.263 139 K C 0.043 176.636 176.600 -0.012 0.000 1.000 139 K CA -0.770 55.514 56.287 -0.005 0.000 0.891 139 K CB 2.474 34.970 32.500 -0.007 0.000 1.117 139 K HN 0.026 nan 8.250 nan 0.000 0.443 140 V N 2.684 122.594 119.914 -0.008 0.000 2.405 140 V HA 0.135 4.219 4.120 -0.060 0.000 0.264 140 V C 0.040 176.119 176.094 -0.024 0.000 1.048 140 V CA -0.140 62.150 62.300 -0.017 0.000 0.966 140 V CB 0.882 32.709 31.823 0.006 0.000 1.015 140 V HN 0.728 nan 8.190 nan 0.000 0.477 141 S N 3.160 118.828 115.700 -0.053 0.000 2.521 141 S HA 0.506 4.940 4.470 -0.060 0.000 0.295 141 S C 0.603 175.145 174.600 -0.097 0.000 1.098 141 S CA 0.058 58.227 58.200 -0.053 0.000 0.999 141 S CB 1.954 65.127 63.200 -0.045 0.000 1.034 141 S HN 0.920 nan 8.310 nan 0.000 0.483 142 T N 0.693 115.202 114.554 -0.075 0.000 3.134 142 T HA 0.334 4.648 4.350 -0.060 0.000 0.260 142 T C 0.356 174.994 174.700 -0.104 0.000 1.027 142 T CA -0.312 61.719 62.100 -0.115 0.000 0.913 142 T CB -0.249 68.610 68.868 -0.014 0.000 1.046 142 T HN 0.536 nan 8.240 nan 0.000 0.553 143 K N 1.649 122.000 120.400 -0.082 0.000 2.436 143 K HA 0.216 4.499 4.320 -0.060 0.000 0.282 143 K C 1.106 177.639 176.600 -0.111 0.000 1.044 143 K CA -0.289 55.951 56.287 -0.078 0.000 1.028 143 K CB 0.321 32.793 32.500 -0.047 0.000 0.919 143 K HN 0.259 nan 8.250 nan 0.000 0.474 144 L N 3.867 124.988 121.223 -0.171 0.000 2.043 144 L HA -0.275 4.028 4.340 -0.060 0.000 0.212 144 L C 2.257 179.096 176.870 -0.052 0.000 1.075 144 L CA 1.621 56.284 54.840 -0.296 0.000 0.752 144 L CB -0.318 41.392 42.059 -0.581 0.000 0.891 144 L HN 0.696 nan 8.230 nan 0.000 0.432 145 R N -0.138 120.364 120.500 0.004 0.000 2.117 145 R HA -0.176 4.128 4.340 -0.060 0.000 0.243 145 R C 1.813 178.136 176.300 0.038 0.000 1.143 145 R CA 1.661 57.799 56.100 0.063 0.000 0.968 145 R CB -0.273 30.048 30.300 0.036 0.000 0.863 145 R HN 0.389 nan 8.270 nan 0.000 0.444 146 D N -1.002 119.396 120.400 -0.003 0.000 2.289 146 D HA -0.055 4.549 4.640 -0.060 0.000 0.207 146 D C 1.588 177.876 176.300 -0.021 0.000 0.966 146 D CA 0.952 54.943 54.000 -0.015 0.000 0.868 146 D CB 0.137 40.917 40.800 -0.034 0.000 0.943 146 D HN 0.425 nan 8.370 nan 0.000 0.514 147 c N 0.211 118.795 118.600 -0.027 0.000 2.673 147 c HA 0.648 5.182 4.570 -0.060 0.000 0.264 147 c C 1.347 175.463 174.090 0.043 0.000 1.304 147 c CA -0.690 55.618 56.329 -0.034 0.000 1.727 147 c CB -0.869 41.576 42.510 -0.108 0.000 1.932 147 c HN 0.084 nan 8.230 nan 0.000 0.563 148 A N 1.700 124.587 122.820 0.112 0.000 2.483 148 A HA 0.356 4.640 4.320 -0.060 0.000 0.238 148 A C -0.015 177.589 177.584 0.035 0.000 1.070 148 A CA 0.233 52.351 52.037 0.136 0.000 0.770 148 A CB 0.019 19.101 19.000 0.136 0.000 1.008 148 A HN 0.564 nan 8.150 nan 0.000 0.497 149 D N 0.807 121.206 120.400 -0.001 0.000 2.358 149 D HA 0.172 4.776 4.640 -0.060 0.000 0.258 149 D C 0.622 176.887 176.300 -0.058 0.000 1.223 149 D CA 0.454 54.433 54.000 -0.035 0.000 0.886 149 D CB 0.618 41.380 40.800 -0.064 0.000 1.120 149 D HN 0.514 nan 8.370 nan 0.000 0.482 150 Q N 2.615 122.390 119.800 -0.042 0.000 2.247 150 Q HA 0.084 4.388 4.340 -0.060 0.000 0.204 150 Q C 0.872 176.843 176.000 -0.048 0.000 0.872 150 Q CA -0.194 55.583 55.803 -0.045 0.000 0.951 150 Q CB 0.743 29.466 28.738 -0.025 0.000 1.099 150 Q HN 0.429 nan 8.270 nan 0.000 0.501 151 N N -0.656 118.011 118.700 -0.055 0.000 2.672 151 N HA 0.006 4.710 4.740 -0.060 0.000 0.229 151 N C 1.129 176.587 175.510 -0.086 0.000 1.043 151 N CA 1.462 54.491 53.050 -0.035 0.000 0.932 151 N CB 1.257 39.742 38.487 -0.004 0.000 1.500 151 N HN 0.233 nan 8.380 nan 0.000 0.445 152 G N 0.300 109.008 108.800 -0.154 0.000 2.316 152 G HA2 -0.216 3.708 3.960 -0.060 0.000 0.203 152 G HA3 -0.216 3.708 3.960 -0.060 0.000 0.203 152 G C 0.864 175.732 174.900 -0.053 0.000 0.999 152 G CA 0.426 45.267 45.100 -0.431 0.000 0.649 152 G HN 0.538 nan 8.290 nan 0.000 0.489 153 H N 1.353 120.419 119.070 -0.007 0.000 2.326 153 H HA -0.048 4.471 4.556 -0.061 0.000 0.301 153 H C 2.693 178.072 175.328 0.084 0.000 1.081 153 H CA 2.563 58.655 56.048 0.074 0.000 1.334 153 H CB -0.510 29.275 29.762 0.038 0.000 1.385 153 H HN 0.410 nan 8.280 nan 0.000 0.504 154 G N -0.422 108.477 108.800 0.165 0.000 2.440 154 G HA2 -0.255 3.668 3.960 -0.060 0.000 0.218 154 G HA3 -0.255 3.668 3.960 -0.060 0.000 0.218 154 G C 1.792 176.707 174.900 0.024 0.000 1.154 154 G CA 1.252 46.403 45.100 0.084 0.000 0.767 154 G HN 0.406 nan 8.290 nan 0.000 0.552 155 T N -0.488 114.066 114.554 0.001 0.000 2.833 155 T HA -0.110 4.204 4.350 -0.060 0.000 0.269 155 T C 2.000 176.697 174.700 -0.005 0.000 1.054 155 T CA 1.251 63.329 62.100 -0.036 0.000 1.135 155 T CB -0.299 68.512 68.868 -0.094 0.000 0.869 155 T HN 0.416 nan 8.240 nan 0.000 0.466 156 H N 0.448 119.502 119.070 -0.026 0.000 2.333 156 H HA 0.044 4.563 4.556 -0.061 0.000 0.302 156 H C 2.289 177.568 175.328 -0.082 0.000 1.075 156 H CA 1.185 57.233 56.048 0.000 0.000 1.348 156 H CB -0.288 29.522 29.762 0.080 0.000 1.393 156 H HN 0.144 nan 8.280 nan 0.000 0.509 157 V N 1.495 121.427 119.914 0.029 0.000 2.287 157 V HA -0.274 3.809 4.120 -0.060 0.000 0.248 157 V C 2.876 178.925 176.094 -0.075 0.000 1.053 157 V CA 1.946 64.220 62.300 -0.044 0.000 1.027 157 V CB -0.584 31.201 31.823 -0.063 0.000 0.646 157 V HN 0.335 nan 8.190 nan 0.000 0.447 158 I N 0.551 121.086 120.570 -0.059 0.000 2.264 158 I HA -0.190 3.944 4.170 -0.060 0.000 0.248 158 I C 2.541 178.593 176.117 -0.108 0.000 1.111 158 I CA 1.658 62.919 61.300 -0.064 0.000 1.382 158 I CB -0.831 37.146 38.000 -0.039 0.000 1.060 158 I HN 0.417 nan 8.210 nan 0.000 0.418 159 G N -0.157 108.551 108.800 -0.153 0.000 2.422 159 G HA2 -0.222 3.702 3.960 -0.060 0.000 0.218 159 G HA3 -0.222 3.702 3.960 -0.060 0.000 0.218 159 G C 1.653 176.438 174.900 -0.191 0.000 1.146 159 G CA 1.359 46.346 45.100 -0.189 0.000 0.769 159 G HN 0.283 nan 8.290 nan 0.000 0.547 160 T N 1.138 115.550 114.554 -0.237 0.000 2.821 160 T HA 0.003 4.317 4.350 -0.060 0.000 0.267 160 T C 2.367 176.927 174.700 -0.234 0.000 1.046 160 T CA 0.842 62.765 62.100 -0.295 0.000 1.139 160 T CB -0.092 68.543 68.868 -0.387 0.000 0.871 160 T HN 0.286 nan 8.240 nan 0.000 0.454 161 I N 0.504 120.980 120.570 -0.156 0.000 2.333 161 I HA 0.055 4.188 4.170 -0.060 0.000 0.246 161 I C 1.938 178.011 176.117 -0.073 0.000 1.106 161 I CA 0.964 62.206 61.300 -0.095 0.000 1.411 161 I CB -0.027 37.937 38.000 -0.060 0.000 1.082 161 I HN 0.142 nan 8.210 nan 0.000 0.420 162 A N 0.354 123.122 122.820 -0.088 0.000 2.543 162 A HA 0.664 4.948 4.320 -0.060 0.000 0.279 162 A C 0.468 177.993 177.584 -0.098 0.000 0.917 162 A CA -0.261 51.725 52.037 -0.084 0.000 1.036 162 A CB -0.270 18.693 19.000 -0.062 0.000 1.227 162 A HN 0.137 nan 8.150 nan 0.000 0.503 163 A N 0.416 123.171 122.820 -0.109 0.000 2.511 163 A HA 0.520 4.804 4.320 -0.060 0.000 0.242 163 A C 0.252 177.766 177.584 -0.115 0.000 1.069 163 A CA 0.121 52.098 52.037 -0.101 0.000 0.763 163 A CB -0.165 18.784 19.000 -0.085 0.000 1.001 163 A HN 0.592 nan 8.150 nan 0.000 0.498 164 L N 2.167 123.337 121.223 -0.088 0.000 2.416 164 L HA 0.062 4.366 4.340 -0.060 0.000 0.272 164 L C 0.841 177.632 176.870 -0.131 0.000 1.161 164 L CA -0.331 54.444 54.840 -0.108 0.000 0.845 164 L CB 0.242 42.270 42.059 -0.052 0.000 1.119 164 L HN 0.761 nan 8.230 nan 0.000 0.464 165 N N 3.543 122.116 118.700 -0.212 0.000 2.415 165 N HA 0.107 4.811 4.740 -0.060 0.000 0.250 165 N C -0.808 174.631 175.510 -0.119 0.000 1.127 165 N CA -0.041 52.873 53.050 -0.227 0.000 0.945 165 N CB -0.249 37.996 38.487 -0.404 0.000 1.196 165 N HN 0.754 nan 8.380 nan 0.000 0.499 166 N N 0.963 119.622 118.700 -0.067 0.000 3.635 166 N HA 0.142 4.846 4.740 -0.060 0.000 0.347 166 N C -0.428 175.073 175.510 -0.014 0.000 1.596 166 N CA -0.488 52.542 53.050 -0.033 0.000 0.778 166 N CB -0.147 38.329 38.487 -0.020 0.000 2.436 166 N HN 0.212 nan 8.380 nan 0.000 0.569 167 D N -0.913 119.485 120.400 -0.003 0.000 2.339 167 D HA 0.234 4.838 4.640 -0.060 0.000 0.217 167 D C 0.550 176.848 176.300 -0.003 0.000 1.050 167 D CA -0.202 53.797 54.000 -0.001 0.000 0.856 167 D CB -0.060 40.743 40.800 0.004 0.000 0.922 167 D HN 0.639 nan 8.370 nan 0.000 0.518 168 I N -5.083 115.489 120.570 0.004 0.000 3.002 168 I HA 0.761 4.895 4.170 -0.060 0.000 0.310 168 I C 1.036 177.136 176.117 -0.029 0.000 1.087 168 I CA -0.722 60.578 61.300 0.000 0.000 1.017 168 I CB 1.966 40.002 38.000 0.058 0.000 1.226 168 I HN 0.044 nan 8.210 nan 0.000 0.443 169 G N 2.706 111.411 108.800 -0.158 0.000 2.574 169 G HA2 -0.207 3.716 3.960 -0.060 0.000 0.301 169 G HA3 -0.207 3.716 3.960 -0.060 0.000 0.301 169 G C 0.137 174.859 174.900 -0.296 0.000 1.166 169 G CA 1.366 46.197 45.100 -0.447 0.000 0.971 169 G HN 1.797 nan 8.290 nan 0.000 0.542 170 V N -3.173 116.691 119.914 -0.083 0.000 3.426 170 V HA 0.965 5.049 4.120 -0.060 0.000 0.305 170 V C 0.021 176.104 176.094 -0.019 0.000 1.350 170 V CA 0.182 62.456 62.300 -0.043 0.000 1.013 170 V CB 1.205 33.024 31.823 -0.007 0.000 1.191 170 V HN 2.277 nan 8.190 nan 0.000 0.479 171 V N -0.588 119.319 119.914 -0.011 0.000 3.000 171 V HA 0.833 4.917 4.120 -0.060 0.000 0.300 171 V C 0.215 176.302 176.094 -0.013 0.000 1.251 171 V CA 0.501 62.777 62.300 -0.040 0.000 0.972 171 V CB 1.620 33.412 31.823 -0.052 0.000 1.065 171 V HN 1.611 nan 8.190 nan 0.000 0.431 172 G N 2.921 111.681 108.800 -0.068 0.000 2.547 172 G HA2 0.455 4.379 3.960 -0.060 0.000 0.291 172 G HA3 0.455 4.379 3.960 -0.060 0.000 0.291 172 G C 0.875 175.837 174.900 0.103 0.000 1.211 172 G CA 0.239 45.315 45.100 -0.040 0.000 0.950 172 G HN 0.876 nan 8.290 nan 0.000 0.504 173 V N 0.448 120.421 119.914 0.098 0.000 2.427 173 V HA 0.078 4.161 4.120 -0.060 0.000 0.248 173 V C 1.859 178.153 176.094 0.332 0.000 1.051 173 V CA 2.164 64.602 62.300 0.229 0.000 1.048 173 V CB -0.269 31.617 31.823 0.105 0.000 0.666 173 V HN 0.830 nan 8.190 nan 0.000 0.456 174 A N 0.223 123.122 122.820 0.131 0.000 3.030 174 A HA 0.533 4.817 4.320 -0.060 0.000 0.335 174 A C -1.584 175.943 177.584 -0.095 0.000 1.089 174 A CA -0.907 51.166 52.037 0.060 0.000 0.807 174 A CB 0.468 19.492 19.000 0.040 0.000 1.099 174 A HN 0.280 nan 8.150 nan 0.000 0.474 175 P HA -0.036 nan 4.420 nan 0.000 0.234 175 P C 1.050 178.214 177.300 -0.226 0.000 1.167 175 P CA 1.488 64.397 63.100 -0.319 0.000 0.763 175 P CB 0.273 31.607 31.700 -0.610 0.000 0.835 176 G N -0.428 108.264 108.800 -0.180 0.000 3.453 176 G HA2 0.143 4.067 3.960 -0.060 0.000 0.263 176 G HA3 0.143 4.067 3.960 -0.060 0.000 0.263 176 G C 0.049 174.908 174.900 -0.069 0.000 1.060 176 G CA 0.012 45.045 45.100 -0.111 0.000 0.793 176 G HN 0.199 nan 8.290 nan 0.000 0.532 177 V N 0.776 120.652 119.914 -0.063 0.000 2.686 177 V HA 0.252 4.336 4.120 -0.060 0.000 0.295 177 V C 0.041 176.107 176.094 -0.046 0.000 1.055 177 V CA -0.437 61.832 62.300 -0.051 0.000 1.050 177 V CB 1.291 33.087 31.823 -0.044 0.000 0.984 177 V HN 0.435 nan 8.190 nan 0.000 0.482 178 Q N 5.415 125.183 119.800 -0.054 0.000 2.314 178 Q HA 0.399 4.703 4.340 -0.060 0.000 0.258 178 Q C -0.698 175.274 176.000 -0.047 0.000 0.954 178 Q CA -0.142 55.641 55.803 -0.034 0.000 0.890 178 Q CB 1.234 29.945 28.738 -0.045 0.000 1.210 178 Q HN 0.538 nan 8.270 nan 0.000 0.410 179 I N 2.855 123.443 120.570 0.030 0.000 2.377 179 I HA 0.210 4.344 4.170 -0.060 0.000 0.293 179 I C -0.816 175.465 176.117 0.274 0.000 0.987 179 I CA -0.775 60.569 61.300 0.072 0.000 1.185 179 I CB 0.889 38.927 38.000 0.063 0.000 1.341 179 I HN 0.537 nan 8.210 nan 0.000 0.455 180 Y N 3.521 123.887 120.300 0.109 0.000 2.385 180 Y HA 0.205 4.720 4.550 -0.058 0.000 0.341 180 Y C 0.906 176.830 175.900 0.041 0.000 0.965 180 Y CA -1.120 57.072 58.100 0.152 0.000 1.180 180 Y CB 1.357 39.978 38.460 0.269 0.000 1.139 180 Y HN 0.432 nan 8.280 nan 0.000 0.502 181 S N 3.912 119.677 115.700 0.109 0.000 2.411 181 S HA 0.516 4.950 4.470 -0.060 0.000 0.294 181 S C -0.741 173.790 174.600 -0.115 0.000 1.115 181 S CA -0.500 57.703 58.200 0.006 0.000 1.071 181 S CB -0.304 62.900 63.200 0.007 0.000 0.967 181 S HN 0.333 nan 8.310 nan 0.000 0.488 182 V N 7.371 127.241 119.914 -0.073 0.000 2.313 182 V HA 0.429 4.513 4.120 -0.060 0.000 0.278 182 V C 0.478 176.531 176.094 -0.070 0.000 1.017 182 V CA -0.810 61.413 62.300 -0.128 0.000 0.823 182 V CB 0.914 32.694 31.823 -0.072 0.000 1.010 182 V HN 0.822 nan 8.190 nan 0.000 0.443 183 R N 3.968 124.415 120.500 -0.089 0.000 2.272 183 R HA 0.331 4.635 4.340 -0.060 0.000 0.334 183 R C 0.614 176.895 176.300 -0.030 0.000 1.117 183 R CA -0.034 56.039 56.100 -0.045 0.000 0.966 183 R CB 0.896 31.168 30.300 -0.047 0.000 1.049 183 R HN 0.727 nan 8.270 nan 0.000 0.477 184 V N 2.656 122.567 119.914 -0.005 0.000 3.605 184 V HA 0.309 4.393 4.120 -0.060 0.000 0.284 184 V C 0.123 176.228 176.094 0.017 0.000 1.386 184 V CA -0.093 62.212 62.300 0.009 0.000 1.053 184 V CB -0.001 31.834 31.823 0.020 0.000 0.857 184 V HN 0.420 nan 8.190 nan 0.000 0.436 185 L N 2.254 123.483 121.223 0.011 0.000 2.334 185 L HA 0.660 4.964 4.340 -0.060 0.000 0.273 185 L C -0.225 176.643 176.870 -0.002 0.000 1.013 185 L CA -0.805 54.038 54.840 0.004 0.000 0.816 185 L CB 1.743 43.796 42.059 -0.010 0.000 1.278 185 L HN 0.299 nan 8.230 nan 0.000 0.431 186 D N 1.408 121.805 120.400 -0.005 0.000 2.511 186 D HA 0.278 4.882 4.640 -0.060 0.000 0.276 186 D C 1.064 177.357 176.300 -0.012 0.000 1.220 186 D CA -0.225 53.771 54.000 -0.006 0.000 1.077 186 D CB 0.655 41.454 40.800 -0.003 0.000 1.126 186 D HN 0.488 nan 8.370 nan 0.000 0.583 187 A N -0.589 122.225 122.820 -0.011 0.000 2.042 187 A HA -0.238 4.046 4.320 -0.060 0.000 0.222 187 A C 2.037 179.612 177.584 -0.015 0.000 1.167 187 A CA 1.477 53.506 52.037 -0.013 0.000 0.649 187 A CB -0.694 18.299 19.000 -0.011 0.000 0.809 187 A HN 0.539 nan 8.150 nan 0.000 0.457 188 R N -1.734 118.756 120.500 -0.017 0.000 2.276 188 R HA 0.210 4.513 4.340 -0.060 0.000 0.196 188 R C 1.278 177.556 176.300 -0.037 0.000 0.961 188 R CA 0.515 56.603 56.100 -0.020 0.000 1.024 188 R CB -0.115 30.176 30.300 -0.015 0.000 0.940 188 R HN 0.720 nan 8.270 nan 0.000 0.480 189 G N 1.767 110.540 108.800 -0.046 0.000 2.147 189 G HA2 -0.298 3.626 3.960 -0.060 0.000 0.244 189 G HA3 -0.298 3.626 3.960 -0.060 0.000 0.244 189 G C 0.021 174.879 174.900 -0.071 0.000 1.005 189 G CA 0.477 45.525 45.100 -0.087 0.000 0.713 189 G HN 0.454 nan 8.290 nan 0.000 0.515 190 S N -1.052 114.629 115.700 -0.031 0.000 2.578 190 S HA 0.947 5.381 4.470 -0.060 0.000 0.301 190 S C 0.124 174.732 174.600 0.014 0.000 1.091 190 S CA 0.095 58.291 58.200 -0.007 0.000 1.032 190 S CB 2.918 66.119 63.200 0.001 0.000 1.064 190 S HN 1.813 nan 8.310 nan 0.000 0.508 191 G N 0.490 109.317 108.800 0.044 0.000 2.690 191 G HA2 0.583 4.507 3.960 -0.060 0.000 0.293 191 G HA3 0.583 4.507 3.960 -0.060 0.000 0.293 191 G C -0.781 174.188 174.900 0.115 0.000 1.399 191 G CA -0.654 44.484 45.100 0.063 0.000 0.890 191 G HN 1.205 nan 8.290 nan 0.000 0.485 192 S N -0.228 115.542 115.700 0.117 0.000 2.584 192 S HA 0.301 4.735 4.470 -0.060 0.000 0.273 192 S C 0.733 175.498 174.600 0.276 0.000 1.311 192 S CA -0.615 57.687 58.200 0.170 0.000 1.034 192 S CB 1.107 64.375 63.200 0.114 0.000 0.939 192 S HN 0.570 nan 8.310 nan 0.000 0.513 193 Y N 1.549 121.911 120.300 0.103 0.000 2.224 193 Y HA -0.226 4.289 4.550 -0.059 0.000 0.289 193 Y C 3.113 179.141 175.900 0.213 0.000 1.146 193 Y CA 1.002 59.186 58.100 0.140 0.000 1.182 193 Y CB -0.253 38.300 38.460 0.155 0.000 0.983 193 Y HN 0.926 nan 8.280 nan 0.000 0.524 194 S N 0.054 115.980 115.700 0.376 0.000 2.359 194 S HA -0.236 4.197 4.470 -0.060 0.000 0.224 194 S C 1.473 176.177 174.600 0.173 0.000 1.035 194 S CA 1.677 60.032 58.200 0.259 0.000 1.018 194 S CB -0.617 62.646 63.200 0.105 0.000 0.876 194 S HN 0.383 nan 8.310 nan 0.000 0.448 195 D N 1.951 122.429 120.400 0.130 0.000 2.149 195 D HA -0.065 4.539 4.640 -0.060 0.000 0.198 195 D C 1.929 178.277 176.300 0.081 0.000 0.990 195 D CA 1.349 55.400 54.000 0.084 0.000 0.839 195 D CB -0.523 40.314 40.800 0.062 0.000 0.948 195 D HN 0.688 nan 8.370 nan 0.000 0.460 196 I N -0.593 120.034 120.570 0.095 0.000 2.353 196 I HA -0.015 4.118 4.170 -0.060 0.000 0.248 196 I C 2.045 178.201 176.117 0.066 0.000 1.119 196 I CA 1.164 62.497 61.300 0.056 0.000 1.417 196 I CB -0.238 37.767 38.000 0.009 0.000 1.078 196 I HN -0.104 nan 8.210 nan 0.000 0.421 197 A N 1.685 124.573 122.820 0.113 0.000 1.858 197 A HA -0.134 4.150 4.320 -0.060 0.000 0.216 197 A C 2.339 179.990 177.584 0.112 0.000 1.190 197 A CA 2.335 54.453 52.037 0.134 0.000 0.617 197 A CB -1.270 17.891 19.000 0.268 0.000 0.827 197 A HN 0.564 nan 8.150 nan 0.000 0.443 198 I N -0.082 120.553 120.570 0.108 0.000 2.248 198 I HA -0.291 3.843 4.170 -0.060 0.000 0.248 198 I C 2.650 178.806 176.117 0.065 0.000 1.107 198 I CA 1.197 62.543 61.300 0.077 0.000 1.373 198 I CB -0.679 37.355 38.000 0.058 0.000 1.055 198 I HN 0.429 nan 8.210 nan 0.000 0.418 199 G N 1.255 110.088 108.800 0.054 0.000 2.446 199 G HA2 -0.220 3.703 3.960 -0.060 0.000 0.217 199 G HA3 -0.220 3.703 3.960 -0.060 0.000 0.217 199 G C 1.660 176.601 174.900 0.069 0.000 1.168 199 G CA 0.788 45.912 45.100 0.041 0.000 0.771 199 G HN 0.359 nan 8.290 nan 0.000 0.551 200 I N 0.631 121.247 120.570 0.075 0.000 2.286 200 I HA -0.157 3.977 4.170 -0.060 0.000 0.248 200 I C 2.629 178.805 176.117 0.099 0.000 1.115 200 I CA 1.586 62.938 61.300 0.088 0.000 1.392 200 I CB -0.247 37.798 38.000 0.075 0.000 1.065 200 I HN 0.324 nan 8.210 nan 0.000 0.418 201 E N 0.721 120.976 120.200 0.091 0.000 2.077 201 E HA -0.261 4.052 4.350 -0.060 0.000 0.193 201 E C 2.238 178.909 176.600 0.119 0.000 0.989 201 E CA 1.174 57.629 56.400 0.091 0.000 0.800 201 E CB 0.096 29.844 29.700 0.080 0.000 0.746 201 E HN 0.375 nan 8.360 nan 0.000 0.452 202 Q N -0.143 119.737 119.800 0.133 0.000 2.170 202 Q HA -0.100 4.203 4.340 -0.060 0.000 0.203 202 Q C 2.107 178.291 176.000 0.307 0.000 0.976 202 Q CA 1.334 57.265 55.803 0.212 0.000 0.858 202 Q CB -0.309 28.514 28.738 0.140 0.000 0.907 202 Q HN 0.415 nan 8.270 nan 0.000 0.433 203 A N 0.351 123.322 122.820 0.250 0.000 2.015 203 A HA -0.097 4.187 4.320 -0.060 0.000 0.219 203 A C 2.082 179.822 177.584 0.260 0.000 1.163 203 A CA 0.843 53.071 52.037 0.319 0.000 0.646 203 A CB -0.399 18.738 19.000 0.228 0.000 0.806 203 A HN 0.299 nan 8.150 nan 0.000 0.448 204 I N -0.797 119.876 120.570 0.172 0.000 2.339 204 I HA -0.128 4.006 4.170 -0.060 0.000 0.245 204 I C 2.259 178.432 176.117 0.093 0.000 1.096 204 I CA 0.675 62.043 61.300 0.114 0.000 1.408 204 I CB -0.289 37.761 38.000 0.083 0.000 1.092 204 I HN 0.231 nan 8.210 nan 0.000 0.423 205 L N 0.677 121.957 121.223 0.095 0.000 2.046 205 L HA 0.011 4.315 4.340 -0.060 0.000 0.208 205 L C 1.334 178.196 176.870 -0.013 0.000 1.077 205 L CA 0.892 55.761 54.840 0.049 0.000 0.747 205 L CB -1.212 40.887 42.059 0.066 0.000 0.896 205 L HN 0.507 nan 8.230 nan 0.000 0.432 206 G N -0.716 108.075 108.800 -0.016 0.000 2.855 206 G HA2 -0.220 3.703 3.960 -0.060 0.000 0.352 206 G HA3 -0.220 3.703 3.960 -0.060 0.000 0.352 206 G C -2.040 172.366 174.900 -0.824 0.000 1.415 206 G CA -0.323 44.569 45.100 -0.347 0.000 0.871 206 G HN 0.057 nan 8.290 nan 0.000 0.543 207 P HA -0.058 nan 4.420 nan 0.000 0.218 207 P C 1.323 178.333 177.300 -0.483 0.000 1.146 207 P CA 2.020 64.375 63.100 -1.243 0.000 0.813 207 P CB -0.113 30.847 31.700 -1.232 0.000 0.778 208 D N -2.042 118.154 120.400 -0.340 0.000 2.355 208 D HA 0.057 4.660 4.640 -0.060 0.000 0.218 208 D C 1.472 177.706 176.300 -0.109 0.000 1.004 208 D CA 0.766 54.658 54.000 -0.180 0.000 0.880 208 D CB -1.129 39.589 40.800 -0.137 0.000 0.911 208 D HN 0.211 nan 8.370 nan 0.000 0.528 209 G N -0.655 108.083 108.800 -0.104 0.000 2.168 209 G HA2 -0.230 3.694 3.960 -0.060 0.000 0.263 209 G HA3 -0.230 3.694 3.960 -0.060 0.000 0.263 209 G C 0.015 174.904 174.900 -0.017 0.000 0.977 209 G CA 0.477 45.559 45.100 -0.030 0.000 0.659 209 G HN 0.458 nan 8.290 nan 0.000 0.533 210 V N -0.186 119.709 119.914 -0.032 0.000 2.531 210 V HA 0.740 4.824 4.120 -0.060 0.000 0.301 210 V C 1.218 177.304 176.094 -0.013 0.000 1.034 210 V CA -0.010 62.280 62.300 -0.017 0.000 0.865 210 V CB 1.208 33.018 31.823 -0.022 0.000 0.995 210 V HN 0.677 nan 8.190 nan 0.000 0.424 211 A N 3.064 125.886 122.820 0.002 0.000 1.845 211 A HA -0.064 4.219 4.320 -0.060 0.000 0.215 211 A C 1.051 178.636 177.584 0.003 0.000 1.195 211 A CA 2.014 54.057 52.037 0.010 0.000 0.616 211 A CB -0.151 18.859 19.000 0.017 0.000 0.832 211 A HN 0.823 nan 8.150 nan 0.000 0.443 212 D N -1.711 118.689 120.400 0.000 0.000 2.443 212 D HA 0.350 4.954 4.640 -0.060 0.000 0.281 212 D C 0.627 176.924 176.300 -0.004 0.000 1.210 212 D CA -0.328 53.671 54.000 -0.001 0.000 0.875 212 D CB 0.368 41.170 40.800 0.002 0.000 1.125 212 D HN 0.186 nan 8.370 nan 0.000 0.503 213 K N 0.379 120.774 120.400 -0.009 0.000 2.074 213 K HA -0.169 4.115 4.320 -0.060 0.000 0.209 213 K C 0.966 177.562 176.600 -0.007 0.000 1.048 213 K CA 1.950 58.230 56.287 -0.011 0.000 0.926 213 K CB 0.217 32.707 32.500 -0.016 0.000 0.713 213 K HN 0.411 nan 8.250 nan 0.000 0.444 214 D N -1.832 118.566 120.400 -0.004 0.000 2.349 214 D HA 0.074 4.678 4.640 -0.060 0.000 0.214 214 D C 0.881 177.181 176.300 0.001 0.000 1.063 214 D CA 0.566 54.565 54.000 -0.001 0.000 0.847 214 D CB 0.272 41.072 40.800 0.001 0.000 0.933 214 D HN 0.228 nan 8.370 nan 0.000 0.513 215 G N 1.992 110.792 108.800 0.001 0.000 2.160 215 G HA2 -0.299 3.625 3.960 -0.060 0.000 0.251 215 G HA3 -0.299 3.625 3.960 -0.060 0.000 0.251 215 G C 0.316 175.217 174.900 0.003 0.000 1.008 215 G CA 0.515 45.616 45.100 0.001 0.000 0.724 215 G HN 0.529 nan 8.290 nan 0.000 0.514 216 D N -0.990 119.412 120.400 0.004 0.000 2.328 216 D HA 0.386 4.990 4.640 -0.060 0.000 0.221 216 D C 1.866 178.169 176.300 0.005 0.000 1.072 216 D CA 0.520 54.523 54.000 0.005 0.000 0.850 216 D CB -0.418 40.387 40.800 0.008 0.000 0.922 216 D HN 1.470 nan 8.370 nan 0.000 0.516 217 G N 0.264 109.067 108.800 0.004 0.000 2.205 217 G HA2 -0.280 3.644 3.960 -0.060 0.000 0.261 217 G HA3 -0.280 3.644 3.960 -0.060 0.000 0.261 217 G C 0.140 175.041 174.900 0.002 0.000 0.980 217 G CA 0.273 45.374 45.100 0.002 0.000 0.632 217 G HN 0.450 nan 8.290 nan 0.000 0.533 218 I N 0.831 121.405 120.570 0.005 0.000 2.359 218 I HA 0.524 4.658 4.170 -0.060 0.000 0.294 218 I C 1.272 177.393 176.117 0.006 0.000 0.987 218 I CA -0.745 60.560 61.300 0.008 0.000 1.225 218 I CB 1.214 39.226 38.000 0.020 0.000 1.366 218 I HN 0.030 nan 8.210 nan 0.000 0.466 219 I N 3.537 124.108 120.570 0.001 0.000 4.021 219 I HA 0.256 4.390 4.170 -0.060 0.000 0.245 219 I C 1.105 177.219 176.117 -0.005 0.000 1.093 219 I CA -0.103 61.197 61.300 0.000 0.000 1.702 219 I CB -0.111 37.891 38.000 0.004 0.000 1.597 219 I HN 0.559 nan 8.210 nan 0.000 0.443 220 A N 1.255 124.069 122.820 -0.011 0.000 2.546 220 A HA 0.363 4.647 4.320 -0.060 0.000 0.243 220 A C 1.231 178.806 177.584 -0.014 0.000 1.063 220 A CA 0.901 52.925 52.037 -0.022 0.000 0.757 220 A CB -0.709 18.273 19.000 -0.030 0.000 0.991 220 A HN 0.999 nan 8.150 nan 0.000 0.503 221 G N 1.602 110.380 108.800 -0.037 0.000 2.184 221 G HA2 -0.226 3.698 3.960 -0.060 0.000 0.264 221 G HA3 -0.226 3.698 3.960 -0.060 0.000 0.264 221 G C 0.079 174.999 174.900 0.033 0.000 0.975 221 G CA 0.502 45.593 45.100 -0.016 0.000 0.642 221 G HN 1.055 nan 8.290 nan 0.000 0.536 222 D N 0.833 121.239 120.400 0.010 0.000 2.347 222 D HA 0.429 5.033 4.640 -0.060 0.000 0.235 222 D C -0.415 175.884 176.300 -0.002 0.000 1.149 222 D CA -2.028 51.991 54.000 0.031 0.000 0.850 222 D CB 1.475 42.287 40.800 0.020 0.000 1.061 222 D HN 0.136 nan 8.370 nan 0.000 0.487 223 P HA -0.091 nan 4.420 nan 0.000 0.225 223 P C 0.689 177.985 177.300 -0.007 0.000 1.148 223 P CA 0.672 63.768 63.100 -0.008 0.000 0.779 223 P CB 0.478 32.214 31.700 0.060 0.000 0.780 224 D N -0.913 119.489 120.400 0.004 0.000 2.323 224 D HA -0.039 4.564 4.640 -0.060 0.000 0.209 224 D C 0.399 176.689 176.300 -0.016 0.000 0.973 224 D CA 0.491 54.488 54.000 -0.004 0.000 0.874 224 D CB 0.050 40.852 40.800 0.003 0.000 0.930 224 D HN -0.001 nan 8.370 nan 0.000 0.521 225 D N -0.520 119.869 120.400 -0.018 0.000 2.385 225 D HA 0.136 4.740 4.640 -0.060 0.000 0.254 225 D C -0.107 176.174 176.300 -0.030 0.000 1.053 225 D CA -0.270 53.715 54.000 -0.024 0.000 0.992 225 D CB 1.460 42.251 40.800 -0.014 0.000 1.145 225 D HN 0.164 nan 8.370 nan 0.000 0.523 226 D N -1.489 118.895 120.400 -0.027 0.000 2.538 226 D HA 0.254 4.857 4.640 -0.060 0.000 0.231 226 D C 0.060 176.410 176.300 0.083 0.000 1.229 226 D CA -0.510 53.490 54.000 0.001 0.000 0.828 226 D CB -0.116 40.648 40.800 -0.060 0.000 1.035 226 D HN 0.283 nan 8.370 nan 0.000 0.495 227 A N 0.504 123.354 122.820 0.051 0.000 2.445 227 A HA 0.584 4.867 4.320 -0.060 0.000 0.242 227 A C 0.818 178.433 177.584 0.051 0.000 1.075 227 A CA -0.071 52.021 52.037 0.092 0.000 0.777 227 A CB 0.207 19.234 19.000 0.045 0.000 1.013 227 A HN 0.452 nan 8.150 nan 0.000 0.493 228 A N 0.993 123.862 122.820 0.082 0.000 2.425 228 A HA 0.453 4.737 4.320 -0.060 0.000 0.242 228 A C 0.582 178.142 177.584 -0.039 0.000 1.077 228 A CA 0.104 52.096 52.037 -0.075 0.000 0.781 228 A CB 0.020 19.014 19.000 -0.012 0.000 1.020 228 A HN 0.857 nan 8.150 nan 0.000 0.494 229 E N -0.334 119.820 120.200 -0.077 0.000 2.415 229 E HA 0.222 4.536 4.350 -0.060 0.000 0.197 229 E C -0.488 176.098 176.600 -0.025 0.000 1.007 229 E CA 0.541 56.911 56.400 -0.050 0.000 0.890 229 E CB 0.652 30.310 29.700 -0.069 0.000 0.891 229 E HN 0.364 nan 8.360 nan 0.000 0.496 230 V N 1.300 121.203 119.914 -0.019 0.000 2.760 230 V HA 0.416 4.499 4.120 -0.060 0.000 0.309 230 V C -0.623 175.491 176.094 0.033 0.000 1.077 230 V CA -0.722 61.585 62.300 0.011 0.000 0.910 230 V CB 2.227 34.054 31.823 0.005 0.000 1.008 230 V HN -0.002 nan 8.190 nan 0.000 0.424 231 I N 2.861 123.467 120.570 0.060 0.000 2.382 231 I HA 0.446 4.580 4.170 -0.060 0.000 0.286 231 I C -0.082 176.083 176.117 0.079 0.000 1.002 231 I CA -0.112 61.235 61.300 0.078 0.000 1.135 231 I CB 1.937 39.993 38.000 0.093 0.000 1.288 231 I HN 0.606 nan 8.210 nan 0.000 0.448 232 S N 7.891 123.635 115.700 0.074 0.000 2.474 232 S HA 0.627 5.060 4.470 -0.060 0.000 0.321 232 S C -0.462 174.185 174.600 0.078 0.000 1.080 232 S CA -0.610 57.634 58.200 0.073 0.000 1.106 232 S CB 0.511 63.745 63.200 0.058 0.000 0.984 232 S HN 0.516 nan 8.310 nan 0.000 0.464 233 M N 4.080 123.730 119.600 0.084 0.000 2.016 233 M HA 0.256 4.699 4.480 -0.060 0.000 0.315 233 M C -0.177 176.180 176.300 0.094 0.000 0.930 233 M CA -0.270 55.080 55.300 0.083 0.000 0.899 233 M CB 1.476 34.118 32.600 0.071 0.000 1.401 233 M HN 0.406 nan 8.290 nan 0.000 0.386 234 S N 4.521 120.293 115.700 0.120 0.000 3.983 234 S HA 0.451 4.885 4.470 -0.060 0.000 0.194 234 S C -0.483 174.220 174.600 0.171 0.000 1.464 234 S CA -0.461 57.836 58.200 0.162 0.000 1.021 234 S CB -0.907 62.411 63.200 0.197 0.000 1.424 234 S HN 0.565 nan 8.310 nan 0.000 0.473 235 L N -2.406 118.876 121.223 0.098 0.000 2.940 235 L HA 1.032 5.336 4.340 -0.060 0.000 0.270 235 L C -0.564 176.329 176.870 0.039 0.000 1.030 235 L CA -0.733 54.139 54.840 0.054 0.000 0.928 235 L CB 0.839 42.920 42.059 0.036 0.000 1.506 235 L HN 0.149 nan 8.230 nan 0.000 0.405 236 G N -1.711 107.110 108.800 0.035 0.000 2.489 236 G HA2 0.723 4.647 3.960 -0.060 0.000 0.291 236 G HA3 0.723 4.647 3.960 -0.060 0.000 0.291 236 G C -1.368 173.592 174.900 0.100 0.000 1.487 236 G CA -0.029 45.097 45.100 0.044 0.000 0.795 236 G HN 1.273 nan 8.290 nan 0.000 0.513 237 G N -1.053 107.849 108.800 0.171 0.000 2.725 237 G HA2 0.795 4.719 3.960 -0.060 0.000 0.288 237 G HA3 0.795 4.719 3.960 -0.060 0.000 0.288 237 G C -2.168 172.899 174.900 0.278 0.000 1.399 237 G CA -0.899 44.358 45.100 0.262 0.000 0.859 237 G HN 0.460 nan 8.290 nan 0.000 0.479 238 P HA 0.225 nan 4.420 nan 0.000 0.245 238 P C 0.682 178.099 177.300 0.195 0.000 1.203 238 P CA 0.418 63.640 63.100 0.203 0.000 0.792 238 P CB 0.632 32.389 31.700 0.095 0.000 0.997 239 A N 0.852 123.745 122.820 0.122 0.000 2.354 239 A HA 0.351 4.635 4.320 -0.060 0.000 0.269 239 A C -0.341 177.118 177.584 -0.209 0.000 1.109 239 A CA -0.132 51.871 52.037 -0.056 0.000 0.800 239 A CB -0.091 18.777 19.000 -0.220 0.000 1.045 239 A HN -0.075 nan 8.150 nan 0.000 0.489 240 D N 1.776 121.907 120.400 -0.448 0.000 2.472 240 D HA 0.355 4.959 4.640 -0.060 0.000 0.234 240 D C -1.216 174.990 176.300 -0.157 0.000 1.088 240 D CA -0.266 53.375 54.000 -0.599 0.000 0.882 240 D CB 0.474 40.806 40.800 -0.781 0.000 1.037 240 D HN 0.356 nan 8.370 nan 0.000 0.520 241 D N 1.026 121.419 120.400 -0.012 0.000 2.163 241 D HA 0.096 4.699 4.640 -0.060 0.000 0.248 241 D C 1.336 177.622 176.300 -0.024 0.000 1.035 241 D CA -0.344 53.655 54.000 -0.003 0.000 0.872 241 D CB 2.021 42.810 40.800 -0.018 0.000 1.183 241 D HN 0.324 nan 8.370 nan 0.000 0.445 242 S N 1.804 117.531 115.700 0.045 0.000 2.399 242 S HA -0.247 4.186 4.470 -0.060 0.000 0.231 242 S C 1.972 176.611 174.600 0.064 0.000 1.022 242 S CA 0.888 59.138 58.200 0.083 0.000 0.983 242 S CB -0.670 62.594 63.200 0.106 0.000 0.803 242 S HN 0.684 nan 8.310 nan 0.000 0.480 243 Y N 1.310 121.656 120.300 0.077 0.000 2.263 243 Y HA 0.238 4.752 4.550 -0.060 0.000 0.292 243 Y C 2.179 178.114 175.900 0.059 0.000 1.130 243 Y CA 0.524 58.656 58.100 0.053 0.000 1.179 243 Y CB -0.740 37.753 38.460 0.055 0.000 0.998 243 Y HN 0.253 nan 8.280 nan 0.000 0.532 244 L N -0.523 120.257 121.223 -0.739 0.000 2.056 244 L HA -0.114 4.189 4.340 -0.060 0.000 0.207 244 L C 2.362 179.151 176.870 -0.136 0.000 1.078 244 L CA 1.623 56.227 54.840 -0.393 0.000 0.749 244 L CB -1.208 40.609 42.059 -0.403 0.000 0.901 244 L HN 0.357 nan 8.230 nan 0.000 0.433 245 Y N 0.530 120.637 120.300 -0.322 0.000 2.274 245 Y HA -0.238 4.275 4.550 -0.062 0.000 0.290 245 Y C 2.165 177.886 175.900 -0.299 0.000 1.145 245 Y CA 1.753 59.547 58.100 -0.509 0.000 1.203 245 Y CB -0.455 37.643 38.460 -0.603 0.000 0.984 245 Y HN 0.353 nan 8.280 nan 0.000 0.533 246 D N -0.752 119.499 120.400 -0.247 0.000 2.183 246 D HA -0.148 4.455 4.640 -0.060 0.000 0.203 246 D C 2.140 178.340 176.300 -0.167 0.000 0.969 246 D CA 1.106 54.956 54.000 -0.251 0.000 0.842 246 D CB -0.255 40.494 40.800 -0.085 0.000 0.957 246 D HN 0.370 nan 8.370 nan 0.000 0.484 247 M N 0.226 119.775 119.600 -0.085 0.000 2.132 247 M HA -0.022 4.422 4.480 -0.060 0.000 0.263 247 M C 1.858 178.132 176.300 -0.044 0.000 1.065 247 M CA 1.055 56.339 55.300 -0.027 0.000 1.122 247 M CB -0.345 32.273 32.600 0.031 0.000 1.365 247 M HN -0.093 nan 8.290 nan 0.000 0.411 248 I N -0.200 120.327 120.570 -0.072 0.000 2.194 248 I HA -0.362 3.771 4.170 -0.060 0.000 0.246 248 I C 2.158 178.230 176.117 -0.074 0.000 1.093 248 I CA 1.515 62.794 61.300 -0.034 0.000 1.355 248 I CB -0.419 37.588 38.000 0.012 0.000 1.046 248 I HN 0.316 nan 8.210 nan 0.000 0.413 249 I N -0.240 120.184 120.570 -0.244 0.000 2.361 249 I HA -0.275 3.859 4.170 -0.060 0.000 0.251 249 I C 2.454 178.545 176.117 -0.043 0.000 1.133 249 I CA 0.937 62.111 61.300 -0.211 0.000 1.413 249 I CB -0.358 37.401 38.000 -0.402 0.000 1.073 249 I HN 0.318 nan 8.210 nan 0.000 0.424 250 Q N 0.521 120.294 119.800 -0.045 0.000 2.123 250 Q HA -0.084 4.220 4.340 -0.060 0.000 0.199 250 Q C 2.477 178.505 176.000 0.047 0.000 0.966 250 Q CA 1.664 57.470 55.803 0.005 0.000 0.845 250 Q CB -0.438 28.303 28.738 0.004 0.000 0.907 250 Q HN 0.545 nan 8.270 nan 0.000 0.439 251 A N -0.030 122.827 122.820 0.062 0.000 1.902 251 A HA -0.215 4.069 4.320 -0.060 0.000 0.217 251 A C 2.011 179.664 177.584 0.116 0.000 1.181 251 A CA 1.396 53.485 52.037 0.086 0.000 0.623 251 A CB -0.881 18.176 19.000 0.096 0.000 0.818 251 A HN 0.404 nan 8.150 nan 0.000 0.443 252 Y N 1.222 121.521 120.300 -0.001 0.000 2.181 252 Y HA -0.180 4.337 4.550 -0.054 0.000 0.288 252 Y C 2.190 178.089 175.900 -0.002 0.000 1.146 252 Y CA 2.023 60.126 58.100 0.005 0.000 1.164 252 Y CB -0.168 38.293 38.460 0.001 0.000 0.982 252 Y HN 0.321 nan 8.280 nan 0.000 0.515 253 N N 0.146 118.932 118.700 0.143 0.000 2.453 253 N HA -0.092 4.612 4.740 -0.060 0.000 0.183 253 N C 1.534 177.034 175.510 -0.016 0.000 1.041 253 N CA 0.996 54.067 53.050 0.036 0.000 0.900 253 N CB -0.231 38.298 38.487 0.070 0.000 0.961 253 N HN 0.450 nan 8.380 nan 0.000 0.443 254 A N 0.089 122.907 122.820 -0.004 0.000 2.238 254 A HA 0.335 4.619 4.320 -0.060 0.000 0.208 254 A C 1.459 179.016 177.584 -0.044 0.000 1.177 254 A CA 0.775 52.805 52.037 -0.012 0.000 0.804 254 A CB -0.266 18.742 19.000 0.013 0.000 0.823 254 A HN 0.291 nan 8.150 nan 0.000 0.482 255 G N -0.924 107.814 108.800 -0.104 0.000 2.132 255 G HA2 -0.209 3.715 3.960 -0.060 0.000 0.234 255 G HA3 -0.209 3.715 3.960 -0.060 0.000 0.234 255 G C 0.025 174.859 174.900 -0.110 0.000 0.989 255 G CA 0.218 45.232 45.100 -0.143 0.000 0.676 255 G HN 0.464 nan 8.290 nan 0.000 0.522 256 I N 1.085 121.617 120.570 -0.065 0.000 2.365 256 I HA 0.330 4.464 4.170 -0.060 0.000 0.291 256 I C 0.916 177.040 176.117 0.011 0.000 1.004 256 I CA -1.047 60.246 61.300 -0.012 0.000 1.311 256 I CB 1.671 39.691 38.000 0.032 0.000 1.401 256 I HN -0.118 nan 8.210 nan 0.000 0.491 257 V N 7.752 127.675 119.914 0.014 0.000 2.470 257 V HA 0.153 4.237 4.120 -0.060 0.000 0.276 257 V C 0.256 176.406 176.094 0.094 0.000 1.040 257 V CA 0.071 62.404 62.300 0.054 0.000 1.008 257 V CB 0.215 32.054 31.823 0.027 0.000 0.990 257 V HN 0.421 nan 8.190 nan 0.000 0.477 258 I N 5.646 126.304 120.570 0.146 0.000 2.354 258 I HA 0.523 4.656 4.170 -0.060 0.000 0.292 258 I C -0.452 175.751 176.117 0.143 0.000 0.989 258 I CA -0.536 60.851 61.300 0.146 0.000 1.188 258 I CB 1.799 39.904 38.000 0.175 0.000 1.342 258 I HN 0.283 nan 8.210 nan 0.000 0.457 259 V N 5.111 125.097 119.914 0.121 0.000 2.588 259 V HA 0.886 4.970 4.120 -0.060 0.000 0.304 259 V C -0.147 176.013 176.094 0.111 0.000 1.042 259 V CA -0.484 61.887 62.300 0.119 0.000 0.877 259 V CB 1.548 33.434 31.823 0.104 0.000 0.996 259 V HN 0.868 nan 8.190 nan 0.000 0.425 260 A N 3.118 126.005 122.820 0.111 0.000 2.539 260 A HA 0.957 5.241 4.320 -0.060 0.000 0.296 260 A C -0.231 177.408 177.584 0.091 0.000 1.073 260 A CA -0.313 51.780 52.037 0.094 0.000 0.700 260 A CB 1.684 20.731 19.000 0.079 0.000 1.296 260 A HN 1.543 nan 8.150 nan 0.000 0.405 261 A N 0.760 123.632 122.820 0.088 0.000 2.450 261 A HA 0.478 4.762 4.320 -0.060 0.000 0.255 261 A C 1.439 179.062 177.584 0.064 0.000 1.096 261 A CA 0.424 52.517 52.037 0.093 0.000 0.778 261 A CB -0.073 18.991 19.000 0.106 0.000 1.031 261 A HN 2.087 nan 8.150 nan 0.000 0.494 262 S N 2.389 118.131 115.700 0.071 0.000 2.447 262 S HA 0.346 4.780 4.470 -0.060 0.000 0.233 262 S C 1.014 175.631 174.600 0.028 0.000 1.006 262 S CA 0.927 59.148 58.200 0.036 0.000 0.957 262 S CB -0.768 62.461 63.200 0.047 0.000 0.773 262 S HN 2.690 nan 8.310 nan 0.000 0.507 263 G N 0.383 109.220 108.800 0.062 0.000 2.539 263 G HA2 0.008 3.932 3.960 -0.060 0.000 0.686 263 G HA3 0.008 3.932 3.960 -0.060 0.000 0.686 263 G C -0.762 174.205 174.900 0.112 0.000 1.258 263 G CA -0.397 44.738 45.100 0.058 0.000 0.846 263 G HN 0.193 nan 8.290 nan 0.000 0.647 264 N N 0.135 118.888 118.700 0.088 0.000 2.351 264 N HA 0.194 4.897 4.740 -0.060 0.000 0.254 264 N C 0.634 176.212 175.510 0.114 0.000 1.241 264 N CA -0.131 52.994 53.050 0.124 0.000 0.883 264 N CB 0.959 39.385 38.487 -0.102 0.000 1.202 264 N HN 0.578 nan 8.380 nan 0.000 0.512 265 E N -0.297 119.958 120.200 0.092 0.000 2.465 265 E HA 0.183 4.497 4.350 -0.060 0.000 0.195 265 E C 0.750 177.391 176.600 0.068 0.000 1.028 265 E CA -0.299 56.141 56.400 0.067 0.000 0.899 265 E CB 0.171 29.893 29.700 0.035 0.000 1.032 265 E HN 0.312 nan 8.360 nan 0.000 0.468 266 G N 1.970 110.823 108.800 0.089 0.000 2.296 266 G HA2 -0.329 3.595 3.960 -0.060 0.000 0.282 266 G HA3 -0.329 3.595 3.960 -0.060 0.000 0.282 266 G C 0.557 175.461 174.900 0.007 0.000 1.014 266 G CA 0.505 45.627 45.100 0.037 0.000 0.812 266 G HN 0.491 nan 8.290 nan 0.000 0.508 267 A N -0.268 122.558 122.820 0.009 0.000 2.313 267 A HA 0.746 5.030 4.320 -0.060 0.000 0.261 267 A C -0.184 177.389 177.584 -0.018 0.000 1.090 267 A CA -0.541 51.493 52.037 -0.005 0.000 0.807 267 A CB 0.682 19.679 19.000 -0.005 0.000 1.055 267 A HN 0.099 nan 8.150 nan 0.000 0.492 268 P HA 0.006 nan 4.420 nan 0.000 0.223 268 P C 0.164 177.451 177.300 -0.023 0.000 1.151 268 P CA 1.504 64.592 63.100 -0.021 0.000 0.787 268 P CB 0.112 31.802 31.700 -0.016 0.000 0.788 269 S N -3.837 111.840 115.700 -0.039 0.000 2.638 269 S HA 0.671 5.105 4.470 -0.060 0.000 0.274 269 S C -3.205 171.341 174.600 -0.091 0.000 1.157 269 S CA -2.085 56.079 58.200 -0.059 0.000 0.826 269 S CB 1.288 64.438 63.200 -0.083 0.000 1.139 269 S HN -0.292 nan 8.310 nan 0.000 0.474 270 P HA 0.366 nan 4.420 nan 0.000 0.272 270 P C -0.249 176.890 177.300 -0.269 0.000 1.223 270 P CA -0.193 62.817 63.100 -0.150 0.000 0.784 270 P CB 0.442 32.055 31.700 -0.145 0.000 0.923 271 S N 0.559 116.138 115.700 -0.201 0.000 2.617 271 S HA 0.183 4.616 4.470 -0.060 0.000 0.255 271 S C -0.219 174.123 174.600 -0.431 0.000 1.318 271 S CA 0.086 58.152 58.200 -0.223 0.000 0.978 271 S CB -0.190 62.977 63.200 -0.056 0.000 0.961 271 S HN 0.274 nan 8.310 nan 0.000 0.582 272 Y N 1.397 121.608 120.300 -0.148 0.000 2.334 272 Y HA 0.331 4.844 4.550 -0.061 0.000 0.328 272 Y C -1.362 174.437 175.900 -0.169 0.000 1.130 272 Y CA -1.999 55.938 58.100 -0.272 0.000 1.163 272 Y CB 0.779 39.056 38.460 -0.305 0.000 1.207 272 Y HN 0.445 nan 8.280 nan 0.000 0.471 273 P HA 0.063 nan 4.420 nan 0.000 0.255 273 P C 0.772 178.024 177.300 -0.081 0.000 1.248 273 P CA 0.627 63.722 63.100 -0.010 0.000 0.807 273 P CB 0.182 32.011 31.700 0.215 0.000 1.150 274 A N 1.073 123.831 122.820 -0.104 0.000 2.076 274 A HA -0.042 4.241 4.320 -0.060 0.000 0.220 274 A C 2.218 179.717 177.584 -0.142 0.000 1.160 274 A CA 1.791 53.792 52.037 -0.060 0.000 0.653 274 A CB -1.173 17.799 19.000 -0.046 0.000 0.801 274 A HN 0.268 nan 8.150 nan 0.000 0.455 275 A N -1.834 120.753 122.820 -0.388 0.000 2.218 275 A HA 0.357 4.641 4.320 -0.060 0.000 0.209 275 A C 0.334 177.737 177.584 -0.303 0.000 1.168 275 A CA -0.201 51.563 52.037 -0.454 0.000 0.804 275 A CB -0.294 18.179 19.000 -0.879 0.000 0.834 275 A HN 0.390 nan 8.150 nan 0.000 0.482 276 Y N -0.137 120.125 120.300 -0.063 0.000 2.411 276 Y HA 0.250 4.763 4.550 -0.062 0.000 0.333 276 Y C -1.343 174.552 175.900 -0.009 0.000 1.186 276 Y CA -1.893 56.191 58.100 -0.027 0.000 1.381 276 Y CB 0.057 38.565 38.460 0.079 0.000 1.273 276 Y HN 0.084 nan 8.280 nan 0.000 0.546 277 P HA -0.120 nan 4.420 nan 0.000 0.220 277 P C 0.625 177.960 177.300 0.057 0.000 1.148 277 P CA 1.339 64.481 63.100 0.071 0.000 0.803 277 P CB 0.393 32.114 31.700 0.036 0.000 0.782 278 E N -1.150 119.054 120.200 0.007 0.000 2.482 278 E HA 0.014 4.328 4.350 -0.060 0.000 0.196 278 E C 0.344 177.023 176.600 0.131 0.000 1.047 278 E CA 0.354 56.666 56.400 -0.147 0.000 0.869 278 E CB -0.213 29.298 29.700 -0.315 0.000 0.836 278 E HN 0.095 nan 8.360 nan 0.000 0.520 279 V N 1.145 121.172 119.914 0.188 0.000 2.715 279 V HA 0.313 4.397 4.120 -0.060 0.000 0.310 279 V C 0.036 176.255 176.094 0.207 0.000 1.054 279 V CA -0.890 61.533 62.300 0.206 0.000 0.928 279 V CB 1.947 33.894 31.823 0.207 0.000 1.007 279 V HN 0.012 nan 8.190 nan 0.000 0.437 280 I N 3.627 124.321 120.570 0.207 0.000 2.308 280 I HA 0.416 4.549 4.170 -0.060 0.000 0.293 280 I C 0.811 177.042 176.117 0.190 0.000 1.078 280 I CA 0.012 61.449 61.300 0.229 0.000 1.292 280 I CB 0.876 39.007 38.000 0.217 0.000 1.423 280 I HN 0.698 nan 8.210 nan 0.000 0.493 281 A N 7.039 129.976 122.820 0.195 0.000 2.409 281 A HA 0.524 4.808 4.320 -0.060 0.000 0.267 281 A C -0.148 177.539 177.584 0.172 0.000 1.127 281 A CA -0.231 51.894 52.037 0.147 0.000 0.795 281 A CB 0.291 19.356 19.000 0.108 0.000 1.061 281 A HN 0.507 nan 8.150 nan 0.000 0.502 282 V N 3.320 123.317 119.914 0.137 0.000 2.409 282 V HA 0.600 4.683 4.120 -0.060 0.000 0.291 282 V C 0.934 177.096 176.094 0.113 0.000 1.020 282 V CA -0.104 62.278 62.300 0.138 0.000 0.848 282 V CB 1.386 33.290 31.823 0.136 0.000 0.990 282 V HN 1.125 nan 8.190 nan 0.000 0.430 283 G N 2.960 111.817 108.800 0.095 0.000 2.502 283 G HA2 0.682 4.605 3.960 -0.060 0.000 0.305 283 G HA3 0.682 4.605 3.960 -0.060 0.000 0.305 283 G C -0.389 174.552 174.900 0.068 0.000 1.190 283 G CA -0.249 44.887 45.100 0.059 0.000 0.933 283 G HN 1.067 nan 8.290 nan 0.000 0.503 284 A N 0.207 123.054 122.820 0.044 0.000 2.304 284 A HA 0.682 4.965 4.320 -0.060 0.000 0.323 284 A C 0.141 177.717 177.584 -0.013 0.000 1.195 284 A CA -0.694 51.377 52.037 0.057 0.000 0.826 284 A CB 0.462 19.548 19.000 0.143 0.000 1.184 284 A HN 1.047 nan 8.150 nan 0.000 0.496 285 I N -0.210 120.404 120.570 0.073 0.000 2.793 285 I HA 0.751 4.885 4.170 -0.060 0.000 0.313 285 I C -0.238 175.994 176.117 0.193 0.000 0.998 285 I CA -0.956 60.415 61.300 0.119 0.000 1.140 285 I CB 1.605 39.731 38.000 0.211 0.000 1.327 285 I HN 0.654 nan 8.210 nan 0.000 0.491 286 D N 1.669 122.148 120.400 0.132 0.000 2.529 286 D HA 0.208 4.812 4.640 -0.060 0.000 0.273 286 D C 0.914 177.166 176.300 -0.081 0.000 1.197 286 D CA -0.329 53.745 54.000 0.123 0.000 1.070 286 D CB 0.868 41.666 40.800 -0.004 0.000 1.134 286 D HN 0.635 nan 8.370 nan 0.000 0.590 287 S N -1.158 114.191 115.700 -0.586 0.000 2.547 287 S HA -0.099 4.335 4.470 -0.060 0.000 0.235 287 S C 0.662 174.968 174.600 -0.490 0.000 0.980 287 S CA 0.161 57.668 58.200 -1.155 0.000 0.941 287 S CB -0.579 61.742 63.200 -1.464 0.000 0.763 287 S HN 0.459 nan 8.310 nan 0.000 0.532 288 N N 1.322 119.866 118.700 -0.261 0.000 2.235 288 N HA 0.131 4.835 4.740 -0.060 0.000 0.209 288 N C -0.621 174.848 175.510 -0.070 0.000 1.122 288 N CA 0.268 53.231 53.050 -0.146 0.000 0.845 288 N CB 0.182 38.604 38.487 -0.109 0.000 1.004 288 N HN 0.177 nan 8.380 nan 0.000 0.499 289 D N 0.002 120.382 120.400 -0.033 0.000 3.079 289 D HA -0.178 4.425 4.640 -0.060 0.000 0.214 289 D C -0.500 175.878 176.300 0.129 0.000 1.145 289 D CA 0.861 54.889 54.000 0.046 0.000 0.958 289 D CB -1.818 38.976 40.800 -0.009 0.000 1.117 289 D HN 0.467 nan 8.370 nan 0.000 0.416 290 N N -0.063 118.685 118.700 0.080 0.000 2.524 290 N HA 0.388 5.092 4.740 -0.060 0.000 0.283 290 N C 0.213 175.739 175.510 0.026 0.000 1.142 290 N CA -0.698 52.399 53.050 0.078 0.000 0.984 290 N CB 1.029 39.508 38.487 -0.013 0.000 1.155 290 N HN 0.044 nan 8.380 nan 0.000 0.467 291 I N 2.181 122.671 120.570 -0.134 0.000 2.556 291 I HA 0.084 4.217 4.170 -0.060 0.000 0.284 291 I C 0.210 176.157 176.117 -0.284 0.000 1.114 291 I CA 0.048 61.172 61.300 -0.294 0.000 1.418 291 I CB 0.173 37.833 38.000 -0.566 0.000 1.394 291 I HN 0.592 nan 8.210 nan 0.000 0.552 292 A N 5.214 127.811 122.820 -0.372 0.000 2.567 292 A HA 0.150 4.433 4.320 -0.060 0.000 0.240 292 A C 1.411 178.657 177.584 -0.563 0.000 1.053 292 A CA 0.634 52.297 52.037 -0.622 0.000 0.755 292 A CB -0.174 18.013 19.000 -1.354 0.000 0.978 292 A HN 0.990 nan 8.150 nan 0.000 0.507 293 S N 2.222 117.686 115.700 -0.394 0.000 2.399 293 S HA -0.218 4.216 4.470 -0.060 0.000 0.231 293 S C 1.321 175.836 174.600 -0.142 0.000 1.022 293 S CA 1.745 59.822 58.200 -0.204 0.000 0.983 293 S CB -0.765 62.386 63.200 -0.081 0.000 0.803 293 S HN 1.246 nan 8.310 nan 0.000 0.480 294 F N 2.061 122.001 119.950 -0.017 0.000 2.661 294 F HA 0.438 4.928 4.527 -0.061 0.000 0.298 294 F C 0.963 176.753 175.800 -0.016 0.000 1.137 294 F CA -0.428 57.565 58.000 -0.012 0.000 1.454 294 F CB -1.099 37.903 39.000 0.003 0.000 1.103 294 F HN 0.119 nan 8.300 nan 0.000 0.577 295 S N 1.770 117.391 115.700 -0.132 0.000 2.498 295 S HA 0.076 4.510 4.470 -0.060 0.000 0.281 295 S C 0.114 174.716 174.600 0.004 0.000 1.265 295 S CA -0.480 57.718 58.200 -0.002 0.000 1.071 295 S CB -0.694 62.395 63.200 -0.185 0.000 0.894 295 S HN 0.502 nan 8.310 nan 0.000 0.491 296 N N 4.143 122.876 118.700 0.055 0.000 2.412 296 N HA 0.043 4.747 4.740 -0.060 0.000 0.258 296 N C 0.186 175.682 175.510 -0.024 0.000 1.236 296 N CA -0.459 52.597 53.050 0.011 0.000 0.882 296 N CB 0.422 38.915 38.487 0.010 0.000 1.066 296 N HN 0.463 nan 8.380 nan 0.000 0.465 297 R N 1.482 121.956 120.500 -0.043 0.000 2.738 297 R HA 0.066 4.370 4.340 -0.060 0.000 0.275 297 R C 0.338 176.630 176.300 -0.013 0.000 1.121 297 R CA -0.185 55.879 56.100 -0.060 0.000 1.207 297 R CB -0.221 30.035 30.300 -0.073 0.000 1.141 297 R HN 0.642 nan 8.270 nan 0.000 0.571 298 Q N -1.014 118.788 119.800 0.004 0.000 2.452 298 Q HA -0.169 4.135 4.340 -0.060 0.000 0.318 298 Q C -1.958 174.182 176.000 0.233 0.000 1.386 298 Q CA 0.272 56.182 55.803 0.180 0.000 0.872 298 Q CB -1.425 27.439 28.738 0.210 0.000 1.151 298 Q HN 0.470 nan 8.270 nan 0.000 0.417 299 P HA -0.005 nan 4.420 nan 0.000 0.289 299 P C 0.293 177.868 177.300 0.458 0.000 1.299 299 P CA -0.065 63.168 63.100 0.221 0.000 0.766 299 P CB 0.779 32.552 31.700 0.121 0.000 1.226 300 E N -0.776 119.708 120.200 0.475 0.000 2.127 300 E HA 0.048 4.362 4.350 -0.060 0.000 0.191 300 E C 0.487 177.395 176.600 0.513 0.000 0.964 300 E CA 0.513 57.313 56.400 0.666 0.000 0.832 300 E CB 0.317 30.404 29.700 0.645 0.000 0.790 300 E HN 0.325 nan 8.360 nan 0.000 0.465 301 V N -1.690 118.430 119.914 0.345 0.000 3.165 301 V HA 0.693 4.776 4.120 -0.060 0.000 0.309 301 V C -0.643 175.560 176.094 0.181 0.000 1.267 301 V CA -0.481 61.980 62.300 0.267 0.000 1.067 301 V CB 1.611 33.591 31.823 0.262 0.000 1.082 301 V HN 0.170 nan 8.190 nan 0.000 0.451 302 S N -0.494 115.298 115.700 0.154 0.000 2.661 302 S HA 1.040 5.474 4.470 -0.060 0.000 0.285 302 S C -0.439 174.218 174.600 0.095 0.000 1.138 302 S CA -0.284 57.991 58.200 0.125 0.000 0.855 302 S CB 1.685 64.974 63.200 0.147 0.000 1.136 302 S HN 2.574 nan 8.310 nan 0.000 0.484 303 A N 0.235 123.091 122.820 0.060 0.000 2.610 303 A HA 0.856 5.140 4.320 -0.060 0.000 0.291 303 A C -3.416 174.098 177.584 -0.118 0.000 1.086 303 A CA -1.686 50.328 52.037 -0.039 0.000 0.677 303 A CB 0.456 19.449 19.000 -0.012 0.000 1.278 303 A HN 0.558 nan 8.150 nan 0.000 0.414 304 P HA 0.215 nan 4.420 nan 0.000 0.258 304 P C 0.733 177.913 177.300 -0.201 0.000 1.172 304 P CA 1.304 64.126 63.100 -0.463 0.000 0.762 304 P CB 0.516 31.477 31.700 -1.230 0.000 0.764 305 G N 1.904 110.759 108.800 0.091 0.000 4.213 305 G HA2 0.301 4.225 3.960 -0.060 0.000 0.274 305 G HA3 0.301 4.225 3.960 -0.060 0.000 0.274 305 G C -0.631 174.472 174.900 0.338 0.000 1.033 305 G CA 0.037 45.269 45.100 0.221 0.000 0.822 305 G HN 0.399 nan 8.290 nan 0.000 0.432 306 V N 0.973 121.117 119.914 0.383 0.000 2.638 306 V HA 0.417 4.501 4.120 -0.060 0.000 0.306 306 V C -0.703 175.660 176.094 0.448 0.000 1.052 306 V CA -0.928 61.599 62.300 0.378 0.000 0.885 306 V CB 1.803 33.801 31.823 0.292 0.000 0.999 306 V HN 0.284 nan 8.190 nan 0.000 0.424 307 D N 2.866 123.465 120.400 0.331 0.000 2.746 307 D HA -0.143 4.461 4.640 -0.060 0.000 0.241 307 D C -0.464 176.097 176.300 0.436 0.000 1.140 307 D CA 0.648 54.850 54.000 0.336 0.000 0.707 307 D CB -0.395 40.590 40.800 0.309 0.000 1.034 307 D HN 0.222 nan 8.370 nan 0.000 0.423 308 I N 1.435 122.191 120.570 0.309 0.000 2.328 308 I HA 0.238 4.371 4.170 -0.060 0.000 0.287 308 I C 0.569 176.846 176.117 0.267 0.000 1.012 308 I CA -0.942 60.498 61.300 0.234 0.000 1.195 308 I CB 1.178 39.332 38.000 0.256 0.000 1.350 308 I HN 0.062 nan 8.210 nan 0.000 0.464 309 L N 6.695 128.023 121.223 0.175 0.000 2.305 309 L HA 0.597 4.901 4.340 -0.060 0.000 0.281 309 L C 0.133 176.996 176.870 -0.012 0.000 1.085 309 L CA 0.984 55.913 54.840 0.149 0.000 0.813 309 L CB 1.165 43.298 42.059 0.123 0.000 1.157 309 L HN 0.696 nan 8.230 nan 0.000 0.436 310 S N 1.530 117.169 115.700 -0.101 0.000 2.727 310 S HA 0.639 5.073 4.470 -0.060 0.000 0.278 310 S C -0.835 173.750 174.600 -0.025 0.000 1.186 310 S CA -0.073 57.949 58.200 -0.296 0.000 0.836 310 S CB 0.916 63.522 63.200 -0.991 0.000 1.186 310 S HN 0.913 nan 8.310 nan 0.000 0.499 311 T N 0.475 114.964 114.554 -0.108 0.000 2.898 311 T HA 0.571 4.884 4.350 -0.060 0.000 0.301 311 T C -0.947 173.788 174.700 0.059 0.000 1.049 311 T CA 0.040 62.029 62.100 -0.185 0.000 1.095 311 T CB 0.539 69.071 68.868 -0.560 0.000 0.976 311 T HN 0.552 nan 8.240 nan 0.000 0.539 312 Y N 1.529 121.762 120.300 -0.112 0.000 2.558 312 Y HA 0.448 4.961 4.550 -0.061 0.000 0.333 312 Y C -2.850 173.050 175.900 0.000 0.000 1.125 312 Y CA -2.380 55.725 58.100 0.008 0.000 1.039 312 Y CB 2.241 40.741 38.460 0.067 0.000 1.331 312 Y HN 0.519 nan 8.280 nan 0.000 0.456 313 P HA 0.136 nan 4.420 nan 0.000 0.272 313 P C -1.238 176.019 177.300 -0.071 0.000 1.223 313 P CA 0.062 63.053 63.100 -0.182 0.000 0.784 313 P CB 0.705 32.245 31.700 -0.268 0.000 0.923 314 D N 1.738 122.094 120.400 -0.073 0.000 2.349 314 D HA 0.155 4.759 4.640 -0.060 0.000 0.232 314 D C -0.370 175.811 176.300 -0.198 0.000 1.071 314 D CA 0.081 54.002 54.000 -0.131 0.000 0.832 314 D CB -0.161 40.567 40.800 -0.119 0.000 1.086 314 D HN 0.284 nan 8.370 nan 0.000 0.504 315 D N 1.158 121.346 120.400 -0.353 0.000 2.772 315 D HA -0.194 4.410 4.640 -0.060 0.000 0.233 315 D C -0.165 175.773 176.300 -0.603 0.000 1.143 315 D CA 0.920 54.442 54.000 -0.797 0.000 0.700 315 D CB -1.354 39.159 40.800 -0.479 0.000 1.076 315 D HN 0.246 nan 8.370 nan 0.000 0.430 316 S N -1.829 113.668 115.700 -0.339 0.000 2.998 316 S HA 0.826 5.260 4.470 -0.060 0.000 0.307 316 S C -1.356 172.869 174.600 -0.625 0.000 1.063 316 S CA -0.562 57.468 58.200 -0.283 0.000 0.895 316 S CB 1.240 64.440 63.200 0.000 0.000 1.362 316 S HN 0.105 nan 8.310 nan 0.000 0.657 317 Y N -0.018 120.424 120.300 0.237 0.000 2.571 317 Y HA 0.744 5.257 4.550 -0.061 0.000 0.341 317 Y C -0.544 175.420 175.900 0.107 0.000 1.076 317 Y CA -0.724 57.487 58.100 0.185 0.000 1.029 317 Y CB 1.851 40.379 38.460 0.114 0.000 1.308 317 Y HN 0.690 nan 8.280 nan 0.000 0.461 318 E N -0.357 119.948 120.200 0.175 0.000 2.401 318 E HA 0.587 4.901 4.350 -0.060 0.000 0.280 318 E C -1.777 174.888 176.600 0.109 0.000 1.039 318 E CA -0.712 55.666 56.400 -0.037 0.000 0.814 318 E CB 2.010 31.341 29.700 -0.616 0.000 1.275 318 E HN 0.514 nan 8.360 nan 0.000 0.448 319 T N 2.490 117.066 114.554 0.035 0.000 2.770 319 T HA 0.716 5.030 4.350 -0.060 0.000 0.283 319 T C -0.520 174.181 174.700 0.001 0.000 0.988 319 T CA -0.471 61.694 62.100 0.110 0.000 0.957 319 T CB 0.130 69.062 68.868 0.107 0.000 0.930 319 T HN 0.303 nan 8.240 nan 0.000 0.443 320 L N 2.926 124.149 121.223 -0.001 0.000 2.322 320 L HA 0.771 5.075 4.340 -0.060 0.000 0.252 320 L C -0.523 176.359 176.870 0.020 0.000 1.055 320 L CA -1.391 53.384 54.840 -0.108 0.000 0.849 320 L CB 2.209 44.040 42.059 -0.380 0.000 1.446 320 L HN 0.618 nan 8.230 nan 0.000 0.416 321 M N -0.140 119.463 119.600 0.006 0.000 2.619 321 M HA 0.992 5.436 4.480 -0.060 0.000 0.297 321 M C -0.535 175.754 176.300 -0.018 0.000 1.229 321 M CA -0.393 54.963 55.300 0.095 0.000 0.860 321 M CB 2.732 35.436 32.600 0.174 0.000 1.741 321 M HN 0.610 nan 8.290 nan 0.000 0.462 322 G N 0.267 109.119 108.800 0.087 0.000 2.353 322 G HA2 0.199 4.123 3.960 -0.060 0.000 0.308 322 G HA3 0.199 4.123 3.960 -0.060 0.000 0.308 322 G C -0.106 174.936 174.900 0.238 0.000 1.418 322 G CA -0.150 44.921 45.100 -0.048 0.000 0.966 322 G HN 1.054 nan 8.290 nan 0.000 0.638 323 T N -1.419 113.287 114.554 0.254 0.000 3.035 323 T HA 0.265 4.579 4.350 -0.060 0.000 0.268 323 T C 2.494 177.296 174.700 0.170 0.000 1.109 323 T CA 1.875 64.121 62.100 0.242 0.000 1.119 323 T CB -0.020 68.971 68.868 0.206 0.000 0.900 323 T HN 1.718 nan 8.240 nan 0.000 0.503 324 A N 1.553 124.463 122.820 0.150 0.000 1.978 324 A HA 0.026 4.310 4.320 -0.060 0.000 0.220 324 A C 2.173 179.811 177.584 0.090 0.000 1.170 324 A CA 1.614 53.735 52.037 0.140 0.000 0.636 324 A CB -0.675 18.475 19.000 0.250 0.000 0.810 324 A HN 0.473 nan 8.150 nan 0.000 0.448 325 M N -0.914 118.758 119.600 0.120 0.000 2.476 325 M HA 0.228 4.671 4.480 -0.060 0.000 0.262 325 M C 2.233 178.686 176.300 0.255 0.000 1.111 325 M CA 1.101 56.503 55.300 0.169 0.000 1.127 325 M CB -0.370 32.350 32.600 0.200 0.000 1.376 325 M HN 0.383 nan 8.290 nan 0.000 0.465 326 A N -0.646 122.308 122.820 0.223 0.000 1.872 326 A HA -0.101 4.183 4.320 -0.060 0.000 0.214 326 A C 2.238 179.965 177.584 0.239 0.000 1.187 326 A CA 2.018 54.191 52.037 0.226 0.000 0.614 326 A CB -1.176 17.909 19.000 0.143 0.000 0.826 326 A HN 0.400 nan 8.150 nan 0.000 0.442 327 T N 1.021 115.677 114.554 0.170 0.000 2.624 327 T HA -0.132 4.182 4.350 -0.060 0.000 0.268 327 T C -0.235 174.534 174.700 0.114 0.000 1.041 327 T CA 2.064 64.244 62.100 0.133 0.000 1.159 327 T CB -1.190 67.747 68.868 0.115 0.000 0.863 327 T HN 0.513 nan 8.240 nan 0.000 0.434 328 P HA -0.075 nan 4.420 nan 0.000 0.221 328 P C 0.742 178.026 177.300 -0.025 0.000 1.150 328 P CA 1.338 64.439 63.100 0.002 0.000 0.800 328 P CB -0.165 31.495 31.700 -0.066 0.000 0.787 329 H N -0.192 118.883 119.070 0.008 0.000 2.321 329 H HA -0.086 4.433 4.556 -0.062 0.000 0.300 329 H C 2.069 177.410 175.328 0.022 0.000 1.087 329 H CA 1.525 57.573 56.048 -0.001 0.000 1.319 329 H CB -1.115 28.631 29.762 -0.028 0.000 1.379 329 H HN -0.108 nan 8.280 nan 0.000 0.501 330 V N -0.112 119.900 119.914 0.163 0.000 2.358 330 V HA -0.242 3.841 4.120 -0.060 0.000 0.246 330 V C 2.277 178.421 176.094 0.084 0.000 1.047 330 V CA 1.950 64.319 62.300 0.115 0.000 1.035 330 V CB -0.542 31.354 31.823 0.122 0.000 0.658 330 V HN 0.409 nan 8.190 nan 0.000 0.452 331 S N 0.861 116.604 115.700 0.072 0.000 2.370 331 S HA -0.168 4.266 4.470 -0.060 0.000 0.226 331 S C 2.116 176.738 174.600 0.036 0.000 1.033 331 S CA 1.470 59.700 58.200 0.050 0.000 1.011 331 S CB -0.810 62.415 63.200 0.041 0.000 0.852 331 S HN 0.701 nan 8.310 nan 0.000 0.457 332 G N 1.244 110.064 108.800 0.033 0.000 2.440 332 G HA2 -0.169 3.754 3.960 -0.060 0.000 0.218 332 G HA3 -0.169 3.754 3.960 -0.060 0.000 0.218 332 G C 1.444 176.379 174.900 0.058 0.000 1.154 332 G CA 1.039 46.162 45.100 0.037 0.000 0.767 332 G HN 0.437 nan 8.290 nan 0.000 0.552 333 V N 0.399 120.351 119.914 0.064 0.000 2.358 333 V HA -0.147 3.936 4.120 -0.060 0.000 0.246 333 V C 3.029 179.149 176.094 0.043 0.000 1.047 333 V CA 1.367 63.702 62.300 0.059 0.000 1.035 333 V CB -0.246 31.610 31.823 0.056 0.000 0.658 333 V HN 0.247 nan 8.190 nan 0.000 0.452 334 V N 0.418 120.354 119.914 0.035 0.000 2.332 334 V HA -0.286 3.798 4.120 -0.060 0.000 0.248 334 V C 2.710 178.816 176.094 0.019 0.000 1.055 334 V CA 2.043 64.355 62.300 0.019 0.000 1.038 334 V CB -1.157 30.678 31.823 0.019 0.000 0.651 334 V HN 0.566 nan 8.190 nan 0.000 0.450 335 A N -0.110 122.723 122.820 0.023 0.000 1.883 335 A HA -0.183 4.100 4.320 -0.060 0.000 0.217 335 A C 2.208 179.815 177.584 0.037 0.000 1.186 335 A CA 1.984 54.030 52.037 0.016 0.000 0.624 335 A CB -0.563 18.442 19.000 0.008 0.000 0.822 335 A HN 0.511 nan 8.150 nan 0.000 0.444 336 L N -0.630 120.627 121.223 0.058 0.000 2.046 336 L HA -0.174 4.130 4.340 -0.060 0.000 0.208 336 L C 2.498 179.415 176.870 0.079 0.000 1.077 336 L CA 1.172 56.060 54.840 0.080 0.000 0.747 336 L CB -0.587 41.534 42.059 0.103 0.000 0.896 336 L HN 0.380 nan 8.230 nan 0.000 0.432 337 I N -0.624 119.983 120.570 0.061 0.000 2.099 337 I HA -0.313 3.821 4.170 -0.060 0.000 0.239 337 I C 2.766 178.941 176.117 0.097 0.000 1.066 337 I CA 1.273 62.611 61.300 0.063 0.000 1.324 337 I CB -0.416 37.593 38.000 0.014 0.000 1.037 337 I HN 0.349 nan 8.210 nan 0.000 0.401 338 Q N 0.545 120.384 119.800 0.065 0.000 2.124 338 Q HA -0.167 4.136 4.340 -0.060 0.000 0.202 338 Q C 2.418 178.516 176.000 0.164 0.000 0.977 338 Q CA 1.820 57.681 55.803 0.096 0.000 0.850 338 Q CB -0.470 28.288 28.738 0.032 0.000 0.901 338 Q HN 0.608 nan 8.270 nan 0.000 0.429 339 A N 1.064 123.951 122.820 0.113 0.000 1.873 339 A HA -0.032 4.252 4.320 -0.060 0.000 0.215 339 A C 2.344 180.020 177.584 0.154 0.000 1.186 339 A CA 1.782 53.887 52.037 0.114 0.000 0.616 339 A CB -0.639 18.400 19.000 0.066 0.000 0.823 339 A HN 0.358 nan 8.150 nan 0.000 0.442 340 A N -1.890 121.016 122.820 0.142 0.000 1.930 340 A HA -0.087 4.196 4.320 -0.060 0.000 0.217 340 A C 2.137 179.804 177.584 0.139 0.000 1.175 340 A CA 1.602 53.709 52.037 0.117 0.000 0.627 340 A CB -0.725 18.338 19.000 0.105 0.000 0.815 340 A HN 0.636 nan 8.150 nan 0.000 0.443 341 Y N -1.810 118.543 120.300 0.089 0.000 2.220 341 Y HA -0.184 4.340 4.550 -0.044 0.000 0.291 341 Y C 2.224 178.211 175.900 0.146 0.000 1.129 341 Y CA 1.901 60.089 58.100 0.146 0.000 1.161 341 Y CB -0.430 38.139 38.460 0.181 0.000 0.997 341 Y HN 0.440 nan 8.280 nan 0.000 0.522 342 Y N 0.734 121.159 120.300 0.208 0.000 2.200 342 Y HA -0.281 4.229 4.550 -0.066 0.000 0.290 342 Y C 2.735 178.636 175.900 0.001 0.000 1.137 342 Y CA 2.168 60.335 58.100 0.112 0.000 1.163 342 Y CB -0.542 37.976 38.460 0.097 0.000 0.988 342 Y HN 0.255 nan 8.280 nan 0.000 0.518 343 Q N 0.470 120.343 119.800 0.122 0.000 2.061 343 Q HA -0.290 4.014 4.340 -0.060 0.000 0.204 343 Q C 2.345 178.242 176.000 -0.173 0.000 0.984 343 Q CA 2.329 58.137 55.803 0.008 0.000 0.846 343 Q CB -0.235 28.518 28.738 0.025 0.000 0.902 343 Q HN 0.473 nan 8.270 nan 0.000 0.421 344 K N -1.186 119.027 120.400 -0.313 0.000 2.031 344 K HA -0.062 4.222 4.320 -0.060 0.000 0.205 344 K C -0.270 175.923 176.600 -0.678 0.000 1.049 344 K CA 0.692 56.627 56.287 -0.586 0.000 0.939 344 K CB 0.169 32.099 32.500 -0.950 0.000 0.717 344 K HN 0.164 nan 8.250 nan 0.000 0.438 345 Y N -1.012 119.076 120.300 -0.354 0.000 2.468 345 Y HA 0.394 4.922 4.550 -0.036 0.000 0.342 345 Y C 0.583 176.220 175.900 -0.438 0.000 1.021 345 Y CA -1.294 56.574 58.100 -0.387 0.000 1.079 345 Y CB 2.114 40.229 38.460 -0.576 0.000 1.226 345 Y HN 0.005 nan 8.280 nan 0.000 0.460 346 G N 2.799 111.420 108.800 -0.299 0.000 3.860 346 G HA2 0.415 4.339 3.960 -0.060 0.000 0.269 346 G HA3 0.415 4.339 3.960 -0.060 0.000 0.269 346 G C -0.624 173.911 174.900 -0.609 0.000 1.112 346 G CA -0.387 44.255 45.100 -0.763 0.000 1.674 346 G HN 0.617 nan 8.290 nan 0.000 0.628 347 K N -0.382 119.857 120.400 -0.268 0.000 2.548 347 K HA 0.699 4.983 4.320 -0.060 0.000 0.282 347 K C -0.677 176.210 176.600 0.478 0.000 1.006 347 K CA -1.119 55.266 56.287 0.164 0.000 0.892 347 K CB 1.561 34.149 32.500 0.147 0.000 1.499 347 K HN 0.133 nan 8.250 nan 0.000 0.433 348 I N -1.388 119.417 120.570 0.392 0.000 2.947 348 I HA 0.498 4.631 4.170 -0.060 0.000 0.314 348 I C -0.841 175.292 176.117 0.027 0.000 1.028 348 I CA -1.525 59.940 61.300 0.274 0.000 1.077 348 I CB 1.221 39.307 38.000 0.145 0.000 1.274 348 I HN 0.476 nan 8.210 nan 0.000 0.485 349 L N 2.510 123.584 121.223 -0.247 0.000 2.375 349 L HA 0.488 4.792 4.340 -0.060 0.000 0.271 349 L C -2.088 174.665 176.870 -0.195 0.000 1.107 349 L CA -1.624 53.001 54.840 -0.359 0.000 0.806 349 L CB 0.639 42.382 42.059 -0.527 0.000 1.146 349 L HN 0.454 nan 8.230 nan 0.000 0.447 350 P HA -0.008 nan 4.420 nan 0.000 0.270 350 P C 0.703 177.903 177.300 -0.168 0.000 1.227 350 P CA -0.336 62.671 63.100 -0.155 0.000 0.788 350 P CB 0.615 32.240 31.700 -0.125 0.000 0.926 351 V N 0.087 119.876 119.914 -0.208 0.000 2.379 351 V HA 0.072 4.156 4.120 -0.060 0.000 0.245 351 V C 1.307 177.363 176.094 -0.064 0.000 1.044 351 V CA 2.071 64.273 62.300 -0.163 0.000 1.036 351 V CB -1.700 29.958 31.823 -0.274 0.000 0.664 351 V HN 1.089 nan 8.190 nan 0.000 0.453 352 G N 0.447 109.229 108.800 -0.030 0.000 2.728 352 G HA2 -0.088 3.836 3.960 -0.060 0.000 0.294 352 G HA3 -0.088 3.836 3.960 -0.060 0.000 0.294 352 G C -0.116 174.902 174.900 0.196 0.000 1.342 352 G CA -0.156 44.974 45.100 0.050 0.000 0.866 352 G HN 0.887 nan 8.290 nan 0.000 0.534 353 T N -2.915 111.744 114.554 0.175 0.000 2.910 353 T HA 0.638 4.952 4.350 -0.060 0.000 0.287 353 T C 1.093 175.982 174.700 0.315 0.000 1.050 353 T CA 0.450 62.699 62.100 0.249 0.000 1.011 353 T CB 1.764 70.755 68.868 0.205 0.000 1.195 353 T HN 1.522 nan 8.240 nan 0.000 0.540 354 F N 1.041 121.118 119.950 0.212 0.000 2.126 354 F HA -0.053 4.440 4.527 -0.058 0.000 0.299 354 F C 1.616 177.544 175.800 0.215 0.000 1.096 354 F CA 1.773 59.923 58.000 0.249 0.000 1.255 354 F CB -0.270 38.798 39.000 0.113 0.000 0.997 354 F HN 0.534 nan 8.300 nan 0.000 0.479 355 D N 0.070 120.586 120.400 0.193 0.000 2.355 355 D HA -0.057 4.546 4.640 -0.060 0.000 0.218 355 D C 0.153 176.487 176.300 0.057 0.000 1.004 355 D CA 0.398 54.451 54.000 0.088 0.000 0.880 355 D CB -0.636 40.250 40.800 0.143 0.000 0.911 355 D HN 0.251 nan 8.370 nan 0.000 0.528 356 D N 0.611 121.068 120.400 0.094 0.000 2.458 356 D HA -0.007 4.597 4.640 -0.060 0.000 0.243 356 D C 1.084 177.402 176.300 0.031 0.000 1.146 356 D CA 0.128 54.160 54.000 0.053 0.000 0.877 356 D CB 0.542 41.351 40.800 0.015 0.000 1.176 356 D HN 0.210 nan 8.370 nan 0.000 0.461 357 I N 0.275 120.842 120.570 -0.005 0.000 3.621 357 I HA 0.199 4.333 4.170 -0.060 0.000 0.325 357 I C 0.193 176.293 176.117 -0.028 0.000 1.554 357 I CA -0.657 60.629 61.300 -0.024 0.000 1.053 357 I CB 0.232 38.239 38.000 0.012 0.000 1.302 357 I HN 0.110 nan 8.210 nan 0.000 0.518 358 S N 1.233 116.910 115.700 -0.040 0.000 2.713 358 S HA 0.433 4.867 4.470 -0.060 0.000 0.277 358 S C 0.814 175.380 174.600 -0.057 0.000 1.168 358 S CA -0.541 57.637 58.200 -0.037 0.000 0.994 358 S CB 1.448 64.629 63.200 -0.031 0.000 1.054 358 S HN 0.498 nan 8.310 nan 0.000 0.555 359 K N -0.122 120.253 120.400 -0.041 0.000 2.387 359 K HA 0.259 4.542 4.320 -0.060 0.000 0.198 359 K C 0.138 176.706 176.600 -0.053 0.000 1.022 359 K CA -0.234 56.028 56.287 -0.042 0.000 1.128 359 K CB -0.251 32.242 32.500 -0.011 0.000 0.853 359 K HN 0.357 nan 8.250 nan 0.000 0.523 360 N N 1.737 120.398 118.700 -0.064 0.000 2.280 360 N HA -0.006 4.698 4.740 -0.060 0.000 0.192 360 N C -0.073 175.362 175.510 -0.125 0.000 1.109 360 N CA 0.608 53.612 53.050 -0.076 0.000 0.855 360 N CB 0.984 39.441 38.487 -0.050 0.000 0.974 360 N HN 0.469 nan 8.380 nan 0.000 0.482 361 T N -4.184 110.286 114.554 -0.139 0.000 2.883 361 T HA 0.368 4.682 4.350 -0.060 0.000 0.296 361 T C 1.380 175.966 174.700 -0.190 0.000 1.117 361 T CA -0.713 61.289 62.100 -0.164 0.000 1.006 361 T CB 1.589 70.383 68.868 -0.123 0.000 1.191 361 T HN -0.276 nan 8.240 nan 0.000 0.508 362 V N 1.462 121.264 119.914 -0.187 0.000 2.255 362 V HA -0.174 3.910 4.120 -0.060 0.000 0.247 362 V C 2.971 178.935 176.094 -0.217 0.000 1.051 362 V CA 2.008 64.205 62.300 -0.171 0.000 1.018 362 V CB -0.905 30.844 31.823 -0.124 0.000 0.641 362 V HN 0.856 nan 8.190 nan 0.000 0.445 363 R N 0.026 120.379 120.500 -0.244 0.000 2.092 363 R HA -0.071 4.233 4.340 -0.060 0.000 0.231 363 R C 2.477 178.230 176.300 -0.910 0.000 1.119 363 R CA 1.279 57.087 56.100 -0.487 0.000 0.970 363 R CB -0.821 29.310 30.300 -0.282 0.000 0.864 363 R HN 0.616 nan 8.270 nan 0.000 0.440 364 G N 1.395 109.898 108.800 -0.496 0.000 2.446 364 G HA2 -0.247 3.676 3.960 -0.060 0.000 0.217 364 G HA3 -0.247 3.676 3.960 -0.060 0.000 0.217 364 G C 1.436 176.155 174.900 -0.302 0.000 1.168 364 G CA 0.733 45.614 45.100 -0.364 0.000 0.771 364 G HN 0.160 nan 8.290 nan 0.000 0.551 365 I N 0.346 120.776 120.570 -0.233 0.000 2.163 365 I HA -0.161 3.973 4.170 -0.060 0.000 0.243 365 I C 2.771 178.796 176.117 -0.154 0.000 1.085 365 I CA 0.738 61.948 61.300 -0.151 0.000 1.347 365 I CB -0.258 37.675 38.000 -0.111 0.000 1.044 365 I HN 0.131 nan 8.210 nan 0.000 0.408 366 L N -0.143 120.946 121.223 -0.223 0.000 2.046 366 L HA -0.251 4.052 4.340 -0.060 0.000 0.208 366 L C 2.783 179.603 176.870 -0.084 0.000 1.077 366 L CA 1.256 56.014 54.840 -0.136 0.000 0.747 366 L CB -0.839 41.141 42.059 -0.131 0.000 0.896 366 L HN 0.374 nan 8.230 nan 0.000 0.432 367 H N -0.510 118.407 119.070 -0.255 0.000 2.363 367 H HA -0.040 4.485 4.556 -0.051 0.000 0.301 367 H C 2.207 177.403 175.328 -0.221 0.000 1.074 367 H CA 1.066 56.840 56.048 -0.457 0.000 1.354 367 H CB -0.046 29.063 29.762 -1.088 0.000 1.397 367 H HN 0.206 nan 8.280 nan 0.000 0.516 368 I N 1.121 121.664 120.570 -0.045 0.000 2.761 368 I HA -0.101 4.033 4.170 -0.060 0.000 0.261 368 I C 1.834 177.957 176.117 0.011 0.000 1.198 368 I CA 1.257 62.554 61.300 -0.005 0.000 1.482 368 I CB -0.990 36.998 38.000 -0.021 0.000 1.100 368 I HN 0.285 nan 8.210 nan 0.000 0.445 369 T N -1.645 112.910 114.554 0.000 0.000 3.122 369 T HA 0.436 4.750 4.350 -0.060 0.000 0.250 369 T C 0.846 175.559 174.700 0.021 0.000 1.067 369 T CA -0.220 61.883 62.100 0.007 0.000 0.966 369 T CB -0.087 68.778 68.868 -0.004 0.000 1.002 369 T HN 0.143 nan 8.240 nan 0.000 0.542 370 A N 1.554 124.402 122.820 0.046 0.000 2.425 370 A HA 0.402 4.686 4.320 -0.060 0.000 0.249 370 A C 0.211 177.817 177.584 0.037 0.000 1.084 370 A CA -0.488 51.586 52.037 0.063 0.000 0.781 370 A CB -0.012 19.064 19.000 0.127 0.000 1.019 370 A HN 0.371 nan 8.150 nan 0.000 0.490 371 D N 1.348 121.754 120.400 0.010 0.000 2.346 371 D HA 0.139 4.742 4.640 -0.060 0.000 0.260 371 D C -0.665 175.596 176.300 -0.066 0.000 1.252 371 D CA 0.138 54.121 54.000 -0.028 0.000 0.895 371 D CB 0.490 41.266 40.800 -0.041 0.000 1.097 371 D HN 0.428 nan 8.370 nan 0.000 0.489 372 D N 4.390 124.756 120.400 -0.057 0.000 2.352 372 D HA 0.136 4.740 4.640 -0.060 0.000 0.245 372 D C -0.180 176.015 176.300 -0.175 0.000 1.224 372 D CA -0.203 53.751 54.000 -0.077 0.000 0.879 372 D CB 0.174 40.961 40.800 -0.021 0.000 1.057 372 D HN 0.372 nan 8.370 nan 0.000 0.491 373 L N 2.674 123.686 121.223 -0.352 0.000 2.416 373 L HA 0.649 4.953 4.340 -0.060 0.000 0.263 373 L C 1.705 178.320 176.870 -0.424 0.000 1.065 373 L CA -0.558 53.932 54.840 -0.584 0.000 0.798 373 L CB 0.837 42.116 42.059 -1.300 0.000 1.267 373 L HN 0.638 nan 8.230 nan 0.000 0.467 374 G N 0.819 109.457 108.800 -0.269 0.000 2.564 374 G HA2 -0.228 3.696 3.960 -0.060 0.000 0.273 374 G HA3 -0.228 3.696 3.960 -0.060 0.000 0.273 374 G C -2.556 172.338 174.900 -0.009 0.000 1.242 374 G CA -0.713 44.412 45.100 0.042 0.000 0.951 374 G HN 0.476 nan 8.290 nan 0.000 0.564 375 P HA 0.366 nan 4.420 nan 0.000 0.269 375 P C 0.450 177.744 177.300 -0.010 0.000 1.215 375 P CA 0.225 63.324 63.100 -0.003 0.000 0.780 375 P CB 0.264 31.965 31.700 0.001 0.000 0.898 376 T N 2.152 116.705 114.554 -0.001 0.000 2.905 376 T HA 0.369 4.683 4.350 -0.060 0.000 0.299 376 T C 0.621 175.337 174.700 0.027 0.000 1.024 376 T CA 1.529 63.634 62.100 0.008 0.000 1.151 376 T CB -0.628 68.248 68.868 0.013 0.000 0.987 376 T HN 0.882 nan 8.240 nan 0.000 0.535 377 G N 2.741 111.564 108.800 0.038 0.000 2.796 377 G HA2 -0.193 3.731 3.960 -0.060 0.000 0.571 377 G HA3 -0.193 3.731 3.960 -0.060 0.000 0.571 377 G C -0.484 174.446 174.900 0.050 0.000 1.370 377 G CA -0.459 44.686 45.100 0.074 0.000 0.856 377 G HN 0.959 nan 8.290 nan 0.000 0.538 378 W N 1.840 123.038 121.300 -0.170 0.000 2.343 378 W HA 0.415 5.039 4.660 -0.061 0.000 0.337 378 W C 0.763 177.198 176.519 -0.140 0.000 1.320 378 W CA 1.310 58.469 57.345 -0.310 0.000 1.290 378 W CB 0.228 29.304 29.460 -0.641 0.000 1.206 378 W HN 0.950 nan 8.180 nan 0.000 0.565 379 D N 2.599 122.451 120.400 -0.913 0.000 2.579 379 D HA 0.540 5.144 4.640 -0.060 0.000 0.257 379 D C 0.260 175.744 176.300 -1.361 0.000 1.176 379 D CA -0.315 53.219 54.000 -0.776 0.000 0.914 379 D CB 1.117 41.744 40.800 -0.289 0.000 1.431 379 D HN 0.309 nan 8.370 nan 0.000 0.454 380 A N -0.104 122.251 122.820 -0.774 0.000 2.119 380 A HA -0.074 4.210 4.320 -0.060 0.000 0.217 380 A C 1.203 178.531 177.584 -0.427 0.000 1.153 380 A CA 1.280 52.991 52.037 -0.542 0.000 0.692 380 A CB -0.552 18.339 19.000 -0.182 0.000 0.799 380 A HN 0.570 nan 8.150 nan 0.000 0.458 381 D N -1.521 118.614 120.400 -0.441 0.000 2.214 381 D HA 0.005 4.609 4.640 -0.060 0.000 0.217 381 D C 1.172 177.162 176.300 -0.516 0.000 0.973 381 D CA 1.262 54.964 54.000 -0.497 0.000 0.880 381 D CB -0.276 40.124 40.800 -0.666 0.000 1.031 381 D HN 0.599 nan 8.370 nan 0.000 0.468 382 Y N 0.355 120.480 120.300 -0.292 0.000 2.478 382 Y HA 0.308 4.821 4.550 -0.061 0.000 0.261 382 Y C 1.707 177.462 175.900 -0.243 0.000 1.127 382 Y CA 0.167 58.141 58.100 -0.211 0.000 1.288 382 Y CB 0.702 39.061 38.460 -0.170 0.000 1.084 382 Y HN 0.044 nan 8.280 nan 0.000 0.530 383 G N 0.371 108.924 108.800 -0.412 0.000 2.512 383 G HA2 -0.382 3.542 3.960 -0.060 0.000 0.254 383 G HA3 -0.382 3.542 3.960 -0.060 0.000 0.254 383 G C 0.375 174.992 174.900 -0.473 0.000 1.199 383 G CA 0.404 45.181 45.100 -0.538 0.000 0.941 383 G HN 0.275 nan 8.290 nan 0.000 0.569 384 Y N 2.033 122.365 120.300 0.053 0.000 2.421 384 Y HA 0.323 4.845 4.550 -0.047 0.000 0.292 384 Y C 2.126 178.040 175.900 0.022 0.000 1.136 384 Y CA 2.494 60.640 58.100 0.076 0.000 1.255 384 Y CB -0.121 38.376 38.460 0.061 0.000 0.991 384 Y HN 1.616 nan 8.280 nan 0.000 0.552 385 G N -1.145 107.752 108.800 0.161 0.000 2.325 385 G HA2 0.061 3.985 3.960 -0.060 0.000 0.285 385 G HA3 0.061 3.985 3.960 -0.060 0.000 0.285 385 G C -1.788 173.168 174.900 0.094 0.000 1.303 385 G CA -0.845 44.299 45.100 0.072 0.000 0.970 385 G HN -0.176 nan 8.290 nan 0.000 0.490 386 V N 1.450 121.384 119.914 0.034 0.000 2.461 386 V HA 0.469 4.553 4.120 -0.060 0.000 0.275 386 V C 1.384 177.505 176.094 0.044 0.000 1.047 386 V CA 0.009 62.335 62.300 0.043 0.000 0.955 386 V CB 0.828 32.659 31.823 0.013 0.000 0.988 386 V HN 1.522 nan 8.190 nan 0.000 0.471 387 V N 4.041 123.990 119.914 0.057 0.000 2.763 387 V HA 0.417 4.501 4.120 -0.060 0.000 0.306 387 V C 0.126 176.236 176.094 0.027 0.000 1.059 387 V CA -0.334 61.998 62.300 0.053 0.000 1.138 387 V CB 0.094 31.957 31.823 0.068 0.000 0.940 387 V HN 0.904 nan 8.190 nan 0.000 0.489 388 R N 3.222 123.733 120.500 0.019 0.000 2.500 388 R HA 0.667 4.970 4.340 -0.060 0.000 0.299 388 R C 0.808 177.107 176.300 -0.002 0.000 1.038 388 R CA 0.147 56.248 56.100 0.002 0.000 0.903 388 R CB 1.695 31.992 30.300 -0.004 0.000 1.177 388 R HN 0.925 nan 8.270 nan 0.000 0.455 389 A N 2.623 125.439 122.820 -0.008 0.000 1.877 389 A HA -0.137 4.146 4.320 -0.060 0.000 0.216 389 A C 2.143 179.716 177.584 -0.018 0.000 1.186 389 A CA 1.904 53.938 52.037 -0.005 0.000 0.620 389 A CB -0.532 18.464 19.000 -0.007 0.000 0.822 389 A HN 0.777 nan 8.150 nan 0.000 0.443 390 A N -0.019 122.774 122.820 -0.046 0.000 1.884 390 A HA -0.190 4.093 4.320 -0.060 0.000 0.219 390 A C 2.190 179.762 177.584 -0.021 0.000 1.197 390 A CA 1.878 53.887 52.037 -0.047 0.000 0.637 390 A CB -0.780 18.181 19.000 -0.065 0.000 0.827 390 A HN 0.508 nan 8.150 nan 0.000 0.450 391 L N -1.329 119.885 121.223 -0.015 0.000 2.109 391 L HA -0.118 4.186 4.340 -0.060 0.000 0.207 391 L C 3.089 179.960 176.870 0.003 0.000 1.086 391 L CA 0.922 55.758 54.840 -0.005 0.000 0.760 391 L CB -0.696 41.359 42.059 -0.006 0.000 0.910 391 L HN 0.461 nan 8.230 nan 0.000 0.437 392 A N -0.048 122.773 122.820 0.002 0.000 1.902 392 A HA -0.131 4.153 4.320 -0.060 0.000 0.217 392 A C 2.344 179.941 177.584 0.022 0.000 1.181 392 A CA 1.612 53.651 52.037 0.004 0.000 0.623 392 A CB -0.741 18.259 19.000 -0.001 0.000 0.818 392 A HN 0.180 nan 8.150 nan 0.000 0.443 393 V N -0.000 119.931 119.914 0.029 0.000 2.427 393 V HA -0.231 3.852 4.120 -0.060 0.000 0.248 393 V C 2.723 178.850 176.094 0.056 0.000 1.051 393 V CA 1.924 64.255 62.300 0.052 0.000 1.048 393 V CB -0.676 31.174 31.823 0.045 0.000 0.666 393 V HN 0.531 nan 8.190 nan 0.000 0.456 394 Q N -0.081 119.739 119.800 0.034 0.000 2.084 394 Q HA -0.134 4.170 4.340 -0.060 0.000 0.202 394 Q C 2.437 178.465 176.000 0.048 0.000 0.978 394 Q CA 1.926 57.748 55.803 0.033 0.000 0.844 394 Q CB -0.637 28.110 28.738 0.016 0.000 0.898 394 Q HN 0.649 nan 8.270 nan 0.000 0.426 395 A N 0.870 123.715 122.820 0.042 0.000 1.930 395 A HA -0.031 4.253 4.320 -0.060 0.000 0.217 395 A C 2.307 179.942 177.584 0.085 0.000 1.175 395 A CA 1.703 53.767 52.037 0.045 0.000 0.627 395 A CB -0.541 18.471 19.000 0.019 0.000 0.815 395 A HN 0.353 nan 8.150 nan 0.000 0.443 396 A N -0.224 122.663 122.820 0.112 0.000 1.898 396 A HA 0.023 4.307 4.320 -0.060 0.000 0.216 396 A C 2.009 179.793 177.584 0.332 0.000 1.181 396 A CA 1.393 53.561 52.037 0.217 0.000 0.620 396 A CB -0.497 18.639 19.000 0.228 0.000 0.819 396 A HN 0.455 nan 8.150 nan 0.000 0.442 397 L N -1.148 120.204 121.223 0.214 0.000 2.492 397 L HA 0.162 4.465 4.340 -0.060 0.000 0.223 397 L C 1.330 178.289 176.870 0.149 0.000 1.132 397 L CA 0.255 55.195 54.840 0.167 0.000 0.850 397 L CB -0.517 41.574 42.059 0.054 0.000 0.966 397 L HN 0.466 nan 8.230 nan 0.000 0.454 398 G N 0.000 108.877 108.800 0.129 0.000 5.446 398 G HA2 0.000 3.924 3.960 -0.060 0.000 0.244 398 G HA3 0.000 3.924 3.960 -0.060 0.000 0.244 398 G CA 0.000 45.154 45.100 0.089 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925