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 3bk9_1_E DATA FIRST_RESID 23 DATA SEQUENCE TYGGYLRLDQ LLSAQQPLSE PAHHDEMLFI IQAQTSELWL KLLAHELRAA DATA SEQUENCE IVHLQRDEVW QCRKVLARSK QVLRQLTEQW SVLETLTPSE YMGFRDVLGP DATA SEQUENCE SSGFQSLQYR YIEFLLGNKN PQMLQVFAYD PAGQARLREV LEAPSLYEEF DATA SEQUENCE LRYLARFGHA IPQQYQARDW TAAHVADDTL RPVFERIYEN TDRYWREYSL DATA SEQUENCE CEDLVDVETQ FQLWRFRHMR TVMRVIGFKR GTGGSSGVGF LQQALALTFF DATA SEQUENCE PELFDVRTSV 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.782 174.700 0.137 0.000 1.109 23 T CA 0.000 62.154 62.100 0.090 0.000 1.349 23 T CB 0.000 68.919 68.868 0.085 0.000 0.612 24 Y N 2.458 122.776 120.300 0.030 0.000 2.114 24 Y HA 0.129 4.678 4.550 -0.003 0.000 0.284 24 Y C 2.375 178.321 175.900 0.077 0.000 1.143 24 Y CA 2.676 60.806 58.100 0.050 0.000 1.135 24 Y CB -0.738 37.734 38.460 0.021 0.000 0.980 24 Y HN 0.861 nan 8.280 nan 0.000 0.499 25 G N -0.753 108.138 108.800 0.151 0.000 2.422 25 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.218 25 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.218 25 G C 1.807 176.702 174.900 -0.008 0.000 1.140 25 G CA 0.660 45.777 45.100 0.030 0.000 0.775 25 G HN 0.635 nan 8.290 nan 0.000 0.545 26 G N 0.168 108.989 108.800 0.035 0.000 2.453 26 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.215 26 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.215 26 G C 1.634 176.548 174.900 0.024 0.000 1.201 26 G CA 1.096 46.213 45.100 0.028 0.000 0.784 26 G HN 0.421 nan 8.290 nan 0.000 0.545 27 Y N 1.116 121.362 120.300 -0.089 0.000 2.274 27 Y HA 0.041 4.590 4.550 -0.003 0.000 0.290 27 Y C 2.171 177.980 175.900 -0.151 0.000 1.145 27 Y CA 1.265 59.301 58.100 -0.108 0.000 1.203 27 Y CB -0.036 38.363 38.460 -0.101 0.000 0.984 27 Y HN 0.105 nan 8.280 nan 0.000 0.533 28 L N 0.327 121.436 121.223 -0.190 0.000 2.592 28 L HA 0.122 4.460 4.340 -0.003 0.000 0.227 28 L C 0.160 176.890 176.870 -0.232 0.000 1.127 28 L CA -0.053 54.609 54.840 -0.297 0.000 0.884 28 L CB -0.108 41.751 42.059 -0.334 0.000 1.065 28 L HN -0.045 nan 8.230 nan 0.000 0.457 29 R N 0.104 120.498 120.500 -0.177 0.000 3.251 29 R HA -0.191 4.147 4.340 -0.003 0.000 0.249 29 R C 0.760 176.998 176.300 -0.103 0.000 0.949 29 R CA 0.450 56.474 56.100 -0.126 0.000 0.645 29 R CB -2.776 27.442 30.300 -0.137 0.000 1.065 29 R HN 0.427 nan 8.270 nan 0.000 0.452 30 L N -0.738 120.432 121.223 -0.088 0.000 2.141 30 L HA -0.147 4.191 4.340 -0.003 0.000 0.209 30 L C 1.712 178.559 176.870 -0.037 0.000 1.094 30 L CA 1.374 56.178 54.840 -0.061 0.000 0.763 30 L CB -0.260 41.780 42.059 -0.032 0.000 0.908 30 L HN 0.109 nan 8.230 nan 0.000 0.437 31 D N 0.145 120.528 120.400 -0.028 0.000 2.157 31 D HA -0.299 4.340 4.640 -0.003 0.000 0.191 31 D C 2.142 178.424 176.300 -0.029 0.000 1.004 31 D CA 1.572 55.559 54.000 -0.021 0.000 0.854 31 D CB -0.092 40.697 40.800 -0.017 0.000 0.936 31 D HN 0.399 nan 8.370 nan 0.000 0.446 32 Q N -0.618 119.157 119.800 -0.043 0.000 2.020 32 Q HA -0.072 4.266 4.340 -0.003 0.000 0.198 32 Q C 2.228 178.197 176.000 -0.051 0.000 0.974 32 Q CA 0.499 56.274 55.803 -0.047 0.000 0.829 32 Q CB -0.179 28.523 28.738 -0.061 0.000 0.894 32 Q HN 0.174 nan 8.270 nan 0.000 0.433 33 L N 0.412 121.596 121.223 -0.066 0.000 2.012 33 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 33 L C 1.510 178.349 176.870 -0.051 0.000 1.073 33 L CA 1.693 56.491 54.840 -0.071 0.000 0.748 33 L CB -0.129 41.875 42.059 -0.091 0.000 0.891 33 L HN 0.280 nan 8.230 nan 0.000 0.431 34 L N -0.991 120.209 121.223 -0.039 0.000 2.728 34 L HA 0.161 4.499 4.340 -0.003 0.000 0.235 34 L C 0.982 177.841 176.870 -0.019 0.000 1.197 34 L CA 0.489 55.313 54.840 -0.026 0.000 0.992 34 L CB -0.389 41.660 42.059 -0.016 0.000 1.263 34 L HN 0.369 nan 8.230 nan 0.000 0.484 35 S N -2.453 113.235 115.700 -0.021 0.000 2.846 35 S HA 0.279 4.747 4.470 -0.003 0.000 0.249 35 S C 1.169 175.761 174.600 -0.013 0.000 1.028 35 S CA 0.153 58.345 58.200 -0.014 0.000 1.043 35 S CB 0.796 63.989 63.200 -0.012 0.000 0.990 35 S HN 0.168 nan 8.310 nan 0.000 0.564 36 A N 0.582 123.391 122.820 -0.018 0.000 2.251 36 A HA 0.378 4.697 4.320 -0.003 0.000 0.209 36 A C 0.474 178.054 177.584 -0.005 0.000 1.187 36 A CA 0.045 52.074 52.037 -0.014 0.000 0.823 36 A CB -0.102 18.882 19.000 -0.026 0.000 0.846 36 A HN 0.487 nan 8.150 nan 0.000 0.486 37 Q N 0.425 120.221 119.800 -0.006 0.000 2.398 37 Q HA 0.506 4.845 4.340 -0.003 0.000 0.251 37 Q C -0.912 175.090 176.000 0.004 0.000 0.999 37 Q CA 0.379 56.182 55.803 -0.001 0.000 0.874 37 Q CB 1.096 29.829 28.738 -0.010 0.000 1.215 37 Q HN 0.426 nan 8.270 nan 0.000 0.470 38 Q N 2.954 122.763 119.800 0.015 0.000 3.064 38 Q HA 0.303 4.641 4.340 -0.003 0.000 0.258 38 Q C -2.269 173.745 176.000 0.023 0.000 0.972 38 Q CA -1.855 53.958 55.803 0.017 0.000 0.761 38 Q CB 1.144 29.893 28.738 0.018 0.000 1.281 38 Q HN 0.442 nan 8.270 nan 0.000 0.455 39 P HA -0.072 nan 4.420 nan 0.000 0.266 39 P C -0.036 177.274 177.300 0.017 0.000 1.193 39 P CA 0.362 63.465 63.100 0.005 0.000 0.770 39 P CB 1.106 32.789 31.700 -0.028 0.000 0.836 40 L N 0.292 121.532 121.223 0.028 0.000 2.575 40 L HA 0.038 4.376 4.340 -0.003 0.000 0.228 40 L C 1.139 178.027 176.870 0.030 0.000 1.075 40 L CA 0.148 55.007 54.840 0.031 0.000 0.867 40 L CB -0.250 41.834 42.059 0.041 0.000 1.097 40 L HN 0.374 nan 8.230 nan 0.000 0.485 41 S N 0.403 116.124 115.700 0.035 0.000 2.549 41 S HA 0.159 4.628 4.470 -0.003 0.000 0.286 41 S C 0.001 174.625 174.600 0.040 0.000 1.314 41 S CA -0.308 57.921 58.200 0.048 0.000 1.062 41 S CB 1.332 64.583 63.200 0.085 0.000 0.865 41 S HN 0.081 nan 8.310 nan 0.000 0.498 42 E N 2.562 122.785 120.200 0.039 0.000 2.241 42 E HA 0.436 4.784 4.350 -0.003 0.000 0.263 42 E C -2.252 174.369 176.600 0.036 0.000 0.882 42 E CA -1.811 54.608 56.400 0.032 0.000 0.769 42 E CB 1.593 31.305 29.700 0.021 0.000 1.185 42 E HN 0.713 nan 8.360 nan 0.000 0.415 43 P HA 0.309 nan 4.420 nan 0.000 0.274 43 P C -0.655 176.674 177.300 0.049 0.000 1.237 43 P CA -0.584 62.536 63.100 0.033 0.000 0.793 43 P CB 0.475 32.190 31.700 0.024 0.000 0.977 44 A N 1.527 124.369 122.820 0.036 0.000 2.592 44 A HA -0.111 4.208 4.320 -0.003 0.000 0.250 44 A C 0.307 177.931 177.584 0.066 0.000 1.017 44 A CA 0.452 52.512 52.037 0.038 0.000 0.794 44 A CB -1.123 17.888 19.000 0.017 0.000 0.917 44 A HN 0.784 nan 8.150 nan 0.000 0.515 45 H N 1.309 120.357 119.070 -0.038 0.000 2.517 45 H HA 0.346 4.901 4.556 -0.003 0.000 0.317 45 H C 1.166 176.451 175.328 -0.071 0.000 1.080 45 H CA -0.126 55.907 56.048 -0.024 0.000 1.301 45 H CB 0.601 30.364 29.762 0.001 0.000 1.425 45 H HN 0.900 nan 8.280 nan 0.000 0.471 46 H N 3.002 121.968 119.070 -0.174 0.000 2.368 46 H HA -0.216 4.338 4.556 -0.003 0.000 0.292 46 H C 0.848 176.168 175.328 -0.013 0.000 1.117 46 H CA 2.663 58.658 56.048 -0.088 0.000 1.231 46 H CB 0.274 29.966 29.762 -0.117 0.000 1.359 46 H HN 0.750 nan 8.280 nan 0.000 0.490 47 D N -0.735 119.710 120.400 0.075 0.000 2.349 47 D HA -0.059 4.579 4.640 -0.003 0.000 0.215 47 D C 1.838 177.884 176.300 -0.424 0.000 1.016 47 D CA 0.550 54.519 54.000 -0.052 0.000 0.870 47 D CB -0.051 40.953 40.800 0.339 0.000 0.917 47 D HN 0.703 nan 8.370 nan 0.000 0.524 48 E N 0.227 119.993 120.200 -0.723 0.000 2.216 48 E HA -0.145 4.203 4.350 -0.003 0.000 0.192 48 E C 1.884 178.335 176.600 -0.248 0.000 0.988 48 E CA 0.332 56.227 56.400 -0.841 0.000 0.834 48 E CB 0.124 29.318 29.700 -0.844 0.000 0.772 48 E HN -0.071 nan 8.360 nan 0.000 0.479 49 M N 0.837 120.314 119.600 -0.205 0.000 2.065 49 M HA -0.134 4.344 4.480 -0.003 0.000 0.259 49 M C 2.037 178.304 176.300 -0.054 0.000 1.069 49 M CA 1.118 56.350 55.300 -0.113 0.000 1.110 49 M CB -0.712 31.804 32.600 -0.140 0.000 1.328 49 M HN 0.349 nan 8.290 nan 0.000 0.405 50 L N -0.155 121.027 121.223 -0.070 0.000 2.040 50 L HA -0.299 4.039 4.340 -0.003 0.000 0.228 50 L C 2.167 179.090 176.870 0.089 0.000 1.092 50 L CA 2.349 57.197 54.840 0.013 0.000 0.805 50 L CB -1.615 40.474 42.059 0.050 0.000 0.905 50 L HN 0.450 nan 8.230 nan 0.000 0.443 51 F N -0.450 119.489 119.950 -0.019 0.000 2.095 51 F HA -0.239 4.287 4.527 -0.003 0.000 0.298 51 F C 2.304 178.132 175.800 0.047 0.000 1.104 51 F CA 2.130 60.171 58.000 0.069 0.000 1.232 51 F CB -0.271 38.846 39.000 0.194 0.000 0.987 51 F HN 0.139 nan 8.300 nan 0.000 0.475 52 I N -0.252 120.416 120.570 0.165 0.000 2.142 52 I HA -0.325 3.843 4.170 -0.003 0.000 0.240 52 I C 2.401 178.502 176.117 -0.026 0.000 1.078 52 I CA 1.509 62.848 61.300 0.066 0.000 1.343 52 I CB -0.425 37.623 38.000 0.079 0.000 1.046 52 I HN 0.119 nan 8.210 nan 0.000 0.405 53 I N -0.010 120.543 120.570 -0.027 0.000 2.353 53 I HA -0.281 3.887 4.170 -0.003 0.000 0.248 53 I C 2.599 178.671 176.117 -0.075 0.000 1.119 53 I CA 0.929 62.200 61.300 -0.049 0.000 1.417 53 I CB -0.185 37.791 38.000 -0.039 0.000 1.078 53 I HN 0.279 nan 8.210 nan 0.000 0.421 54 Q N 1.288 121.031 119.800 -0.094 0.000 2.014 54 Q HA -0.252 4.086 4.340 -0.003 0.000 0.207 54 Q C 2.185 178.086 176.000 -0.166 0.000 0.993 54 Q CA 2.817 58.530 55.803 -0.149 0.000 0.850 54 Q CB -0.393 28.228 28.738 -0.195 0.000 0.916 54 Q HN 0.515 nan 8.270 nan 0.000 0.417 55 A N -0.290 122.423 122.820 -0.179 0.000 1.930 55 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 55 A C 2.032 179.571 177.584 -0.075 0.000 1.175 55 A CA 1.586 53.542 52.037 -0.135 0.000 0.627 55 A CB -0.540 18.363 19.000 -0.162 0.000 0.815 55 A HN 0.557 nan 8.150 nan 0.000 0.443 56 Q N -0.625 119.131 119.800 -0.074 0.000 2.079 56 Q HA -0.137 4.202 4.340 -0.003 0.000 0.200 56 Q C 2.353 178.295 176.000 -0.098 0.000 0.974 56 Q CA 2.051 57.812 55.803 -0.070 0.000 0.840 56 Q CB -0.370 28.328 28.738 -0.066 0.000 0.898 56 Q HN 0.896 nan 8.270 nan 0.000 0.430 57 T N -2.303 112.189 114.554 -0.103 0.000 2.867 57 T HA -0.047 4.302 4.350 -0.003 0.000 0.268 57 T C 2.031 176.692 174.700 -0.065 0.000 1.057 57 T CA 1.302 63.314 62.100 -0.146 0.000 1.136 57 T CB -0.222 68.588 68.868 -0.097 0.000 0.874 57 T HN 0.003 nan 8.240 nan 0.000 0.466 58 S N 1.245 116.956 115.700 0.019 0.000 2.400 58 S HA -0.086 4.383 4.470 -0.003 0.000 0.232 58 S C 2.107 176.754 174.600 0.078 0.000 1.025 58 S CA 1.028 59.294 58.200 0.109 0.000 0.993 58 S CB -0.301 62.941 63.200 0.069 0.000 0.808 58 S HN 0.553 nan 8.310 nan 0.000 0.478 59 E N 0.966 121.165 120.200 -0.001 0.000 2.112 59 E HA 0.055 4.403 4.350 -0.003 0.000 0.190 59 E C 2.128 178.696 176.600 -0.054 0.000 0.979 59 E CA 0.433 56.824 56.400 -0.015 0.000 0.814 59 E CB -0.267 29.419 29.700 -0.024 0.000 0.762 59 E HN 0.461 nan 8.360 nan 0.000 0.460 60 L N -0.659 120.484 121.223 -0.133 0.000 2.017 60 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 60 L C 2.485 179.270 176.870 -0.142 0.000 1.073 60 L CA 1.384 56.093 54.840 -0.218 0.000 0.745 60 L CB -0.636 41.195 42.059 -0.381 0.000 0.894 60 L HN 0.212 nan 8.230 nan 0.000 0.432 61 W N 0.216 121.487 121.300 -0.049 0.000 2.321 61 W HA -0.236 4.423 4.660 -0.003 0.000 0.306 61 W C 2.455 178.948 176.519 -0.044 0.000 1.217 61 W CA 0.332 57.653 57.345 -0.039 0.000 1.257 61 W CB -0.256 29.185 29.460 -0.031 0.000 1.145 61 W HN 0.084 nan 8.180 nan 0.000 0.509 62 L N 0.204 121.535 121.223 0.180 0.000 2.156 62 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 62 L C 2.518 179.401 176.870 0.022 0.000 1.095 62 L CA 1.189 56.075 54.840 0.076 0.000 0.770 62 L CB -0.704 41.377 42.059 0.037 0.000 0.914 62 L HN -0.039 nan 8.230 nan 0.000 0.439 63 K N 0.436 120.828 120.400 -0.014 0.000 2.057 63 K HA -0.239 4.080 4.320 -0.003 0.000 0.207 63 K C 2.178 178.769 176.600 -0.016 0.000 1.049 63 K CA 1.427 57.676 56.287 -0.064 0.000 0.931 63 K CB -0.103 32.335 32.500 -0.104 0.000 0.714 63 K HN 0.087 nan 8.250 nan 0.000 0.440 64 L N 1.430 122.677 121.223 0.040 0.000 2.046 64 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 64 L C 2.128 179.080 176.870 0.136 0.000 1.077 64 L CA 1.340 56.240 54.840 0.100 0.000 0.747 64 L CB -0.604 41.569 42.059 0.191 0.000 0.896 64 L HN 0.273 nan 8.230 nan 0.000 0.432 65 L N -0.234 121.062 121.223 0.121 0.000 2.131 65 L HA -0.102 4.237 4.340 -0.003 0.000 0.210 65 L C 2.432 179.339 176.870 0.061 0.000 1.092 65 L CA 2.020 56.910 54.840 0.084 0.000 0.759 65 L CB -1.082 41.016 42.059 0.065 0.000 0.903 65 L HN 0.306 nan 8.230 nan 0.000 0.435 66 A N -1.352 121.493 122.820 0.041 0.000 1.873 66 A HA -0.272 4.047 4.320 -0.003 0.000 0.215 66 A C 2.270 179.871 177.584 0.028 0.000 1.186 66 A CA 1.544 53.595 52.037 0.023 0.000 0.616 66 A CB -1.041 17.857 19.000 -0.171 0.000 0.823 66 A HN 0.711 nan 8.150 nan 0.000 0.442 67 H N -0.136 118.892 119.070 -0.070 0.000 2.319 67 H HA -0.148 4.406 4.556 -0.002 0.000 0.297 67 H C 1.952 177.259 175.328 -0.035 0.000 1.097 67 H CA 2.186 58.198 56.048 -0.060 0.000 1.285 67 H CB 0.119 29.846 29.762 -0.058 0.000 1.368 67 H HN 0.406 nan 8.280 nan 0.000 0.495 68 E N 0.554 120.752 120.200 -0.003 0.000 2.028 68 E HA -0.104 4.244 4.350 -0.003 0.000 0.190 68 E C 2.697 179.258 176.600 -0.065 0.000 0.984 68 E CA 0.857 57.229 56.400 -0.046 0.000 0.800 68 E CB -0.499 29.222 29.700 0.036 0.000 0.758 68 E HN 0.514 nan 8.360 nan 0.000 0.448 69 L N 0.717 121.923 121.223 -0.029 0.000 2.081 69 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 69 L C 2.712 179.548 176.870 -0.056 0.000 1.080 69 L CA 1.343 56.161 54.840 -0.038 0.000 0.754 69 L CB -0.377 41.674 42.059 -0.014 0.000 0.893 69 L HN 0.091 nan 8.230 nan 0.000 0.433 70 R N -0.363 120.106 120.500 -0.051 0.000 2.062 70 R HA -0.127 4.211 4.340 -0.003 0.000 0.231 70 R C 2.465 178.668 176.300 -0.161 0.000 1.136 70 R CA 1.367 57.421 56.100 -0.076 0.000 0.948 70 R CB -0.518 29.749 30.300 -0.054 0.000 0.845 70 R HN 0.352 nan 8.270 nan 0.000 0.430 71 A N 1.378 124.060 122.820 -0.231 0.000 1.908 71 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 71 A C 2.392 179.787 177.584 -0.315 0.000 1.181 71 A CA 1.809 53.651 52.037 -0.325 0.000 0.627 71 A CB -0.732 18.064 19.000 -0.340 0.000 0.818 71 A HN 0.433 nan 8.150 nan 0.000 0.445 72 A N -0.043 122.680 122.820 -0.163 0.000 1.917 72 A HA -0.186 4.132 4.320 -0.003 0.000 0.219 72 A C 2.148 179.663 177.584 -0.116 0.000 1.182 72 A CA 1.765 53.745 52.037 -0.094 0.000 0.633 72 A CB -0.649 18.303 19.000 -0.081 0.000 0.819 72 A HN 0.531 nan 8.150 nan 0.000 0.448 73 I N -0.632 119.861 120.570 -0.129 0.000 2.226 73 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 73 I C 2.349 178.394 176.117 -0.120 0.000 1.100 73 I CA 1.128 62.360 61.300 -0.113 0.000 1.374 73 I CB -0.278 37.659 38.000 -0.105 0.000 1.057 73 I HN 0.168 nan 8.210 nan 0.000 0.413 74 V N 0.557 120.367 119.914 -0.173 0.000 2.392 74 V HA -0.318 3.801 4.120 -0.003 0.000 0.249 74 V C 2.465 178.451 176.094 -0.180 0.000 1.059 74 V CA 1.847 64.031 62.300 -0.193 0.000 1.051 74 V CB -0.979 30.684 31.823 -0.267 0.000 0.658 74 V HN 0.435 nan 8.190 nan 0.000 0.455 75 H N -0.842 118.154 119.070 -0.122 0.000 2.326 75 H HA -0.018 4.536 4.556 -0.003 0.000 0.301 75 H C 2.362 177.617 175.328 -0.121 0.000 1.081 75 H CA 1.442 57.400 56.048 -0.149 0.000 1.334 75 H CB -0.389 29.240 29.762 -0.221 0.000 1.385 75 H HN 0.295 nan 8.280 nan 0.000 0.504 76 L N 0.928 122.144 121.223 -0.013 0.000 2.043 76 L HA -0.268 4.071 4.340 -0.003 0.000 0.212 76 L C 2.426 179.336 176.870 0.068 0.000 1.075 76 L CA 1.361 56.182 54.840 -0.031 0.000 0.752 76 L CB -0.257 41.764 42.059 -0.063 0.000 0.891 76 L HN 0.328 nan 8.230 nan 0.000 0.432 77 Q N -0.782 119.034 119.800 0.027 0.000 2.197 77 Q HA -0.251 4.087 4.340 -0.003 0.000 0.207 77 Q C 1.800 177.841 176.000 0.069 0.000 0.984 77 Q CA 1.497 57.322 55.803 0.038 0.000 0.869 77 Q CB -0.048 28.678 28.738 -0.019 0.000 0.906 77 Q HN 0.338 nan 8.270 nan 0.000 0.426 78 R N 0.081 120.623 120.500 0.070 0.000 2.362 78 R HA 0.015 4.354 4.340 -0.003 0.000 0.227 78 R C -0.653 175.726 176.300 0.131 0.000 0.905 78 R CA 0.195 56.340 56.100 0.075 0.000 1.067 78 R CB 0.633 30.962 30.300 0.048 0.000 1.078 78 R HN 0.109 nan 8.270 nan 0.000 0.516 79 D N 0.396 120.921 120.400 0.209 0.000 2.981 79 D HA -0.176 4.462 4.640 -0.003 0.000 0.223 79 D C -1.005 175.385 176.300 0.151 0.000 1.151 79 D CA 0.957 55.169 54.000 0.352 0.000 0.827 79 D CB -1.189 39.922 40.800 0.518 0.000 1.101 79 D HN 0.460 nan 8.370 nan 0.000 0.426 80 E N 0.426 120.636 120.200 0.017 0.000 1.964 80 E HA 0.235 4.583 4.350 -0.003 0.000 0.264 80 E C 1.451 177.897 176.600 -0.257 0.000 1.120 80 E CA -0.365 55.949 56.400 -0.144 0.000 1.061 80 E CB 0.953 30.526 29.700 -0.213 0.000 1.190 80 E HN -0.000 nan 8.360 nan 0.000 0.459 81 V N 2.718 122.519 119.914 -0.188 0.000 2.307 81 V HA -0.219 3.899 4.120 -0.003 0.000 0.245 81 V C 2.005 178.021 176.094 -0.130 0.000 1.045 81 V CA 1.711 63.884 62.300 -0.212 0.000 1.024 81 V CB -0.519 31.167 31.823 -0.228 0.000 0.651 81 V HN 0.825 nan 8.190 nan 0.000 0.449 82 W N 0.458 121.695 121.300 -0.104 0.000 2.436 82 W HA -0.144 4.514 4.660 -0.004 0.000 0.284 82 W C 1.820 178.261 176.519 -0.129 0.000 1.225 82 W CA 0.894 58.194 57.345 -0.076 0.000 1.271 82 W CB -0.721 28.727 29.460 -0.021 0.000 1.114 82 W HN 0.260 nan 8.180 nan 0.000 0.559 83 Q N 0.971 120.125 119.800 -1.077 0.000 2.083 83 Q HA -0.120 4.218 4.340 -0.003 0.000 0.198 83 Q C 2.615 178.261 176.000 -0.589 0.000 0.969 83 Q CA 2.447 57.515 55.803 -1.226 0.000 0.838 83 Q CB -1.077 26.545 28.738 -1.859 0.000 0.900 83 Q HN 0.335 nan 8.270 nan 0.000 0.436 84 C N 0.969 120.042 119.300 -0.378 0.000 2.393 84 C HA -0.185 4.274 4.460 -0.003 0.000 0.276 84 C C 2.487 177.403 174.990 -0.123 0.000 1.215 84 C CA 1.036 59.969 59.018 -0.141 0.000 1.743 84 C CB -0.652 26.996 27.740 -0.153 0.000 2.044 84 C HN 0.463 nan 8.230 nan 0.000 0.464 85 R N 0.405 120.835 120.500 -0.115 0.000 2.105 85 R HA -0.169 4.169 4.340 -0.003 0.000 0.239 85 R C 2.451 178.741 176.300 -0.017 0.000 1.135 85 R CA 1.811 57.874 56.100 -0.062 0.000 0.967 85 R CB -0.530 29.764 30.300 -0.011 0.000 0.861 85 R HN 0.651 nan 8.270 nan 0.000 0.442 86 K N 0.831 121.239 120.400 0.013 0.000 2.103 86 K HA -0.075 4.244 4.320 -0.003 0.000 0.204 86 K C 1.940 178.549 176.600 0.014 0.000 1.052 86 K CA 0.923 57.240 56.287 0.050 0.000 0.945 86 K CB 0.169 32.749 32.500 0.133 0.000 0.722 86 K HN -0.023 nan 8.250 nan 0.000 0.443 87 V N 1.769 121.676 119.914 -0.011 0.000 2.358 87 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 87 V C 2.302 178.388 176.094 -0.014 0.000 1.047 87 V CA 1.420 63.721 62.300 0.003 0.000 1.035 87 V CB -0.283 31.556 31.823 0.025 0.000 0.658 87 V HN 0.327 nan 8.190 nan 0.000 0.452 88 L N -0.020 121.179 121.223 -0.039 0.000 2.083 88 L HA -0.182 4.156 4.340 -0.003 0.000 0.209 88 L C 2.741 179.590 176.870 -0.035 0.000 1.083 88 L CA 1.495 56.303 54.840 -0.054 0.000 0.752 88 L CB -0.806 41.195 42.059 -0.095 0.000 0.899 88 L HN 0.382 nan 8.230 nan 0.000 0.433 89 A N 0.412 123.218 122.820 -0.023 0.000 1.892 89 A HA -0.293 4.026 4.320 -0.003 0.000 0.218 89 A C 2.418 180.000 177.584 -0.004 0.000 1.188 89 A CA 2.181 54.212 52.037 -0.010 0.000 0.631 89 A CB -0.643 18.360 19.000 0.005 0.000 0.822 89 A HN 0.419 nan 8.150 nan 0.000 0.447 90 R N -0.357 120.148 120.500 0.008 0.000 2.073 90 R HA -0.106 4.232 4.340 -0.003 0.000 0.234 90 R C 2.304 178.602 176.300 -0.002 0.000 1.134 90 R CA 1.851 57.959 56.100 0.013 0.000 0.952 90 R CB -0.507 29.817 30.300 0.040 0.000 0.850 90 R HN 0.419 nan 8.270 nan 0.000 0.433 91 S N 0.924 116.624 115.700 0.000 0.000 2.381 91 S HA -0.217 4.251 4.470 -0.003 0.000 0.230 91 S C 1.632 176.223 174.600 -0.015 0.000 1.052 91 S CA 2.166 60.363 58.200 -0.005 0.000 1.068 91 S CB -0.211 62.981 63.200 -0.012 0.000 0.918 91 S HN 0.480 nan 8.310 nan 0.000 0.448 92 K N 0.542 120.933 120.400 -0.016 0.000 2.147 92 K HA -0.039 4.280 4.320 -0.003 0.000 0.205 92 K C 2.235 178.814 176.600 -0.035 0.000 1.049 92 K CA 0.861 57.142 56.287 -0.010 0.000 0.936 92 K CB -0.105 32.392 32.500 -0.004 0.000 0.722 92 K HN 0.193 nan 8.250 nan 0.000 0.446 93 Q N 0.636 120.402 119.800 -0.057 0.000 2.137 93 Q HA -0.028 4.310 4.340 -0.003 0.000 0.198 93 Q C 2.331 178.207 176.000 -0.207 0.000 0.960 93 Q CA 0.931 56.674 55.803 -0.100 0.000 0.847 93 Q CB -0.170 28.520 28.738 -0.080 0.000 0.915 93 Q HN 0.158 nan 8.270 nan 0.000 0.448 94 V N 1.049 120.840 119.914 -0.205 0.000 2.270 94 V HA -0.238 3.881 4.120 -0.003 0.000 0.245 94 V C 2.447 178.378 176.094 -0.272 0.000 1.043 94 V CA 1.342 63.439 62.300 -0.339 0.000 1.014 94 V CB -0.736 31.013 31.823 -0.123 0.000 0.645 94 V HN 0.251 nan 8.190 nan 0.000 0.447 95 L N -0.357 120.800 121.223 -0.110 0.000 2.137 95 L HA -0.258 4.080 4.340 -0.003 0.000 0.213 95 L C 2.773 179.631 176.870 -0.020 0.000 1.085 95 L CA 1.828 56.647 54.840 -0.035 0.000 0.760 95 L CB -0.500 41.583 42.059 0.039 0.000 0.893 95 L HN 0.280 nan 8.230 nan 0.000 0.434 96 R N -0.781 119.678 120.500 -0.068 0.000 2.092 96 R HA -0.160 4.179 4.340 -0.003 0.000 0.231 96 R C 2.391 178.630 176.300 -0.102 0.000 1.119 96 R CA 1.025 57.095 56.100 -0.050 0.000 0.970 96 R CB 0.050 30.322 30.300 -0.048 0.000 0.864 96 R HN 0.329 nan 8.270 nan 0.000 0.440 97 Q N 0.689 120.320 119.800 -0.282 0.000 2.061 97 Q HA -0.169 4.169 4.340 -0.003 0.000 0.204 97 Q C 2.255 178.114 176.000 -0.236 0.000 0.984 97 Q CA 1.370 56.934 55.803 -0.397 0.000 0.846 97 Q CB -0.405 27.727 28.738 -1.009 0.000 0.902 97 Q HN 0.383 nan 8.270 nan 0.000 0.421 98 L N 0.097 121.211 121.223 -0.182 0.000 2.013 98 L HA -0.236 4.103 4.340 -0.003 0.000 0.212 98 L C 2.391 179.450 176.870 0.314 0.000 1.073 98 L CA 1.729 56.625 54.840 0.093 0.000 0.753 98 L CB -0.740 41.386 42.059 0.112 0.000 0.890 98 L HN 0.229 nan 8.230 nan 0.000 0.432 99 T N -1.531 113.236 114.554 0.355 0.000 2.821 99 T HA -0.138 4.210 4.350 -0.003 0.000 0.267 99 T C 1.821 176.699 174.700 0.295 0.000 1.046 99 T CA 0.844 63.196 62.100 0.420 0.000 1.139 99 T CB -0.103 68.939 68.868 0.290 0.000 0.871 99 T HN 0.233 nan 8.240 nan 0.000 0.454 100 E N 1.618 121.894 120.200 0.127 0.000 2.110 100 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 100 E C 2.399 179.028 176.600 0.047 0.000 0.988 100 E CA 1.071 57.518 56.400 0.079 0.000 0.804 100 E CB -0.224 29.489 29.700 0.022 0.000 0.745 100 E HN 0.776 nan 8.360 nan 0.000 0.458 101 Q N -1.011 118.757 119.800 -0.054 0.000 2.435 101 Q HA -0.109 4.229 4.340 -0.003 0.000 0.207 101 Q C 1.595 177.459 176.000 -0.226 0.000 0.956 101 Q CA 0.495 56.220 55.803 -0.131 0.000 0.917 101 Q CB -0.684 27.978 28.738 -0.128 0.000 0.997 101 Q HN 0.215 nan 8.270 nan 0.000 0.497 102 W N 1.605 122.908 121.300 0.004 0.000 2.361 102 W HA -0.168 4.490 4.660 -0.003 0.000 0.270 102 W C 1.988 178.489 176.519 -0.029 0.000 1.210 102 W CA 1.218 58.537 57.345 -0.043 0.000 1.174 102 W CB -0.078 29.316 29.460 -0.110 0.000 1.131 102 W HN 0.161 nan 8.180 nan 0.000 0.575 103 S N -0.314 115.469 115.700 0.140 0.000 2.522 103 S HA -0.079 4.389 4.470 -0.003 0.000 0.227 103 S C 1.788 176.429 174.600 0.068 0.000 0.986 103 S CA 0.938 59.198 58.200 0.100 0.000 0.929 103 S CB -0.250 62.996 63.200 0.077 0.000 0.769 103 S HN 0.101 nan 8.310 nan 0.000 0.529 104 V N 1.328 121.266 119.914 0.040 0.000 2.302 104 V HA -0.037 4.081 4.120 -0.003 0.000 0.243 104 V C 2.139 178.266 176.094 0.054 0.000 1.036 104 V CA 1.122 63.441 62.300 0.031 0.000 1.020 104 V CB -0.565 31.258 31.823 0.001 0.000 0.657 104 V HN 0.357 nan 8.190 nan 0.000 0.453 105 L N 0.439 121.696 121.223 0.057 0.000 2.265 105 L HA -0.108 4.230 4.340 -0.003 0.000 0.215 105 L C 2.475 179.407 176.870 0.104 0.000 1.117 105 L CA 1.575 56.474 54.840 0.097 0.000 0.782 105 L CB -0.871 41.262 42.059 0.123 0.000 0.914 105 L HN 0.332 nan 8.230 nan 0.000 0.441 106 E N -0.612 119.648 120.200 0.100 0.000 2.169 106 E HA -0.272 4.077 4.350 -0.003 0.000 0.202 106 E C 1.873 178.509 176.600 0.060 0.000 1.016 106 E CA 1.913 58.352 56.400 0.065 0.000 0.817 106 E CB -0.736 29.000 29.700 0.059 0.000 0.736 106 E HN 0.691 nan 8.360 nan 0.000 0.462 107 T N -1.223 113.374 114.554 0.072 0.000 3.169 107 T HA 0.127 4.475 4.350 -0.003 0.000 0.250 107 T C 0.683 175.442 174.700 0.098 0.000 1.111 107 T CA -0.291 61.855 62.100 0.076 0.000 1.010 107 T CB -0.166 68.748 68.868 0.076 0.000 0.984 107 T HN -0.081 nan 8.240 nan 0.000 0.537 108 L N 3.809 125.095 121.223 0.104 0.000 2.257 108 L HA 0.505 4.843 4.340 -0.003 0.000 0.290 108 L C 0.256 177.189 176.870 0.105 0.000 1.044 108 L CA -0.262 54.660 54.840 0.137 0.000 0.810 108 L CB 0.906 43.059 42.059 0.156 0.000 1.193 108 L HN 0.342 nan 8.230 nan 0.000 0.425 109 T N 2.734 117.362 114.554 0.123 0.000 2.918 109 T HA 0.502 4.850 4.350 -0.003 0.000 0.283 109 T C -1.897 172.863 174.700 0.099 0.000 1.001 109 T CA -1.624 60.531 62.100 0.091 0.000 1.041 109 T CB 1.073 69.992 68.868 0.083 0.000 1.028 109 T HN 0.469 nan 8.240 nan 0.000 0.511 110 P HA -0.108 nan 4.420 nan 0.000 0.214 110 P C 1.878 179.216 177.300 0.064 0.000 1.163 110 P CA 1.243 64.384 63.100 0.069 0.000 0.889 110 P CB -0.267 31.454 31.700 0.034 0.000 0.790 111 S N 0.102 115.836 115.700 0.057 0.000 2.378 111 S HA -0.283 4.185 4.470 -0.003 0.000 0.229 111 S C 1.836 176.497 174.600 0.102 0.000 1.052 111 S CA 1.820 60.057 58.200 0.062 0.000 1.084 111 S CB -1.142 62.098 63.200 0.066 0.000 0.950 111 S HN 0.370 nan 8.310 nan 0.000 0.440 112 E N -0.154 120.145 120.200 0.165 0.000 2.023 112 E HA -0.194 4.155 4.350 -0.003 0.000 0.196 112 E C 1.897 178.607 176.600 0.184 0.000 1.003 112 E CA 1.447 58.020 56.400 0.288 0.000 0.809 112 E CB -0.340 29.561 29.700 0.335 0.000 0.755 112 E HN 0.663 nan 8.360 nan 0.000 0.449 113 Y N 1.653 121.902 120.300 -0.084 0.000 2.241 113 Y HA -0.294 4.255 4.550 -0.003 0.000 0.286 113 Y C 2.472 178.009 175.900 -0.605 0.000 1.166 113 Y CA 1.592 59.391 58.100 -0.501 0.000 1.203 113 Y CB -0.091 38.171 38.460 -0.330 0.000 0.977 113 Y HN 0.129 nan 8.280 nan 0.000 0.529 114 M N -1.194 118.222 119.600 -0.306 0.000 2.358 114 M HA -0.036 4.442 4.480 -0.003 0.000 0.264 114 M C 1.846 177.969 176.300 -0.296 0.000 1.064 114 M CA 2.006 57.121 55.300 -0.307 0.000 1.093 114 M CB -0.671 31.848 32.600 -0.135 0.000 1.401 114 M HN 0.162 nan 8.290 nan 0.000 0.440 115 G N 0.061 108.706 108.800 -0.257 0.000 2.712 115 G HA2 0.062 4.020 3.960 -0.003 0.000 0.212 115 G HA3 0.062 4.020 3.960 -0.003 0.000 0.212 115 G C 0.881 175.689 174.900 -0.153 0.000 1.142 115 G CA 0.473 45.500 45.100 -0.122 0.000 0.789 115 G HN 0.803 nan 8.290 nan 0.000 0.535 116 F N -2.355 117.308 119.950 -0.478 0.000 2.964 116 F HA 0.441 4.966 4.527 -0.003 0.000 0.371 116 F C 1.691 177.225 175.800 -0.445 0.000 1.026 116 F CA -0.406 57.352 58.000 -0.403 0.000 1.106 116 F CB 0.176 38.928 39.000 -0.413 0.000 1.135 116 F HN -0.041 nan 8.300 nan 0.000 0.557 117 R N 2.205 121.996 120.500 -1.181 0.000 2.133 117 R HA -0.263 4.075 4.340 -0.003 0.000 0.247 117 R C 1.607 177.599 176.300 -0.514 0.000 1.151 117 R CA 2.811 58.244 56.100 -1.112 0.000 0.971 117 R CB -0.813 28.637 30.300 -1.416 0.000 0.866 117 R HN 0.655 nan 8.270 nan 0.000 0.447 118 D N -0.348 119.830 120.400 -0.371 0.000 2.149 118 D HA -0.201 4.437 4.640 -0.003 0.000 0.194 118 D C 1.740 177.968 176.300 -0.121 0.000 1.001 118 D CA 1.741 55.622 54.000 -0.199 0.000 0.849 118 D CB -0.362 40.350 40.800 -0.147 0.000 0.939 118 D HN 0.296 nan 8.370 nan 0.000 0.449 119 V N -1.384 118.474 119.914 -0.092 0.000 3.217 119 V HA 0.152 4.270 4.120 -0.003 0.000 0.264 119 V C 1.015 177.109 176.094 0.000 0.000 1.135 119 V CA 0.118 62.404 62.300 -0.023 0.000 1.142 119 V CB -1.161 30.674 31.823 0.021 0.000 0.754 119 V HN 0.188 nan 8.190 nan 0.000 0.484 120 L N 0.487 121.701 121.223 -0.016 0.000 2.475 120 L HA 0.683 5.021 4.340 -0.003 0.000 0.253 120 L C 1.404 178.281 176.870 0.011 0.000 1.198 120 L CA 0.287 55.152 54.840 0.043 0.000 0.814 120 L CB 0.150 42.263 42.059 0.091 0.000 1.134 120 L HN 0.256 nan 8.230 nan 0.000 0.478 121 G N -0.346 108.470 108.800 0.026 0.000 3.374 121 G HA2 0.241 4.200 3.960 -0.003 0.000 0.200 121 G HA3 0.241 4.200 3.960 -0.003 0.000 0.200 121 G C -1.777 173.123 174.900 -0.000 0.000 1.801 121 G CA -0.063 45.036 45.100 -0.001 0.000 0.842 121 G HN 0.558 nan 8.290 nan 0.000 0.688 122 P HA 0.092 nan 4.420 nan 0.000 0.242 122 P C 0.646 177.967 177.300 0.035 0.000 1.197 122 P CA 0.358 63.458 63.100 0.000 0.000 0.765 122 P CB -0.190 31.498 31.700 -0.019 0.000 0.936 123 S N -0.274 115.458 115.700 0.054 0.000 2.549 123 S HA 0.310 4.779 4.470 -0.003 0.000 0.286 123 S C 0.208 174.894 174.600 0.144 0.000 1.314 123 S CA -0.278 57.978 58.200 0.093 0.000 1.062 123 S CB 0.328 63.591 63.200 0.105 0.000 0.865 123 S HN 0.167 nan 8.310 nan 0.000 0.498 124 S N 1.500 117.301 115.700 0.167 0.000 2.548 124 S HA 0.566 5.035 4.470 -0.003 0.000 0.278 124 S C 1.053 175.783 174.600 0.216 0.000 1.150 124 S CA -0.244 58.082 58.200 0.210 0.000 0.907 124 S CB 0.827 64.161 63.200 0.224 0.000 1.108 124 S HN 1.148 nan 8.310 nan 0.000 0.459 125 G N 2.476 111.399 108.800 0.205 0.000 2.517 125 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.222 125 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.222 125 G C 1.101 176.092 174.900 0.153 0.000 1.109 125 G CA 1.154 46.346 45.100 0.154 0.000 0.746 125 G HN 0.802 nan 8.290 nan 0.000 0.576 126 F N 1.749 121.763 119.950 0.107 0.000 2.214 126 F HA -0.199 4.326 4.527 -0.003 0.000 0.302 126 F C 2.520 178.407 175.800 0.144 0.000 1.063 126 F CA 2.054 60.139 58.000 0.140 0.000 1.319 126 F CB 0.187 39.288 39.000 0.169 0.000 1.046 126 F HN 0.448 nan 8.300 nan 0.000 0.505 127 Q N -0.001 119.871 119.800 0.119 0.000 2.225 127 Q HA 0.156 4.494 4.340 -0.003 0.000 0.259 127 Q C 0.052 176.221 176.000 0.281 0.000 0.872 127 Q CA -0.085 55.746 55.803 0.048 0.000 1.042 127 Q CB -0.010 28.745 28.738 0.027 0.000 1.142 127 Q HN 0.215 nan 8.270 nan 0.000 0.463 128 S N 1.291 117.131 115.700 0.234 0.000 2.455 128 S HA 0.109 4.578 4.470 -0.003 0.000 0.278 128 S C 0.836 175.590 174.600 0.257 0.000 1.216 128 S CA -0.562 57.778 58.200 0.232 0.000 1.055 128 S CB 0.491 63.782 63.200 0.151 0.000 0.939 128 S HN 0.577 nan 8.310 nan 0.000 0.494 129 L N 5.820 127.126 121.223 0.138 0.000 2.027 129 L HA 0.017 4.356 4.340 -0.003 0.000 0.206 129 L C 2.339 179.096 176.870 -0.188 0.000 1.074 129 L CA 1.968 56.627 54.840 -0.302 0.000 0.745 129 L CB -0.906 40.937 42.059 -0.360 0.000 0.898 129 L HN 0.744 nan 8.230 nan 0.000 0.433 130 Q N -1.505 118.261 119.800 -0.056 0.000 2.061 130 Q HA -0.277 4.062 4.340 -0.003 0.000 0.204 130 Q C 2.173 178.189 176.000 0.026 0.000 0.984 130 Q CA 2.405 58.191 55.803 -0.028 0.000 0.846 130 Q CB -0.644 28.085 28.738 -0.015 0.000 0.902 130 Q HN 0.670 nan 8.270 nan 0.000 0.421 131 Y N 0.009 120.272 120.300 -0.062 0.000 2.097 131 Y HA -0.278 4.270 4.550 -0.002 0.000 0.282 131 Y C 2.247 178.103 175.900 -0.073 0.000 1.152 131 Y CA 1.952 60.011 58.100 -0.069 0.000 1.136 131 Y CB -0.046 38.363 38.460 -0.085 0.000 0.975 131 Y HN -0.009 nan 8.280 nan 0.000 0.498 132 R N -0.365 120.126 120.500 -0.015 0.000 2.096 132 R HA -0.212 4.127 4.340 -0.003 0.000 0.235 132 R C 2.107 178.081 176.300 -0.544 0.000 1.127 132 R CA 1.823 57.734 56.100 -0.315 0.000 0.968 132 R CB -1.452 28.632 30.300 -0.360 0.000 0.861 132 R HN 0.604 nan 8.270 nan 0.000 0.440 133 Y N -0.072 119.966 120.300 -0.437 0.000 2.165 133 Y HA -0.232 4.317 4.550 -0.003 0.000 0.286 133 Y C 1.737 177.518 175.900 -0.197 0.000 1.155 133 Y CA 1.634 59.559 58.100 -0.291 0.000 1.164 133 Y CB -0.002 38.332 38.460 -0.209 0.000 0.978 133 Y HN -0.005 nan 8.280 nan 0.000 0.513 134 I N 0.266 120.807 120.570 -0.049 0.000 2.202 134 I HA -0.240 3.929 4.170 -0.003 0.000 0.242 134 I C 2.267 178.235 176.117 -0.248 0.000 1.091 134 I CA 1.373 62.602 61.300 -0.118 0.000 1.368 134 I CB -1.436 36.507 38.000 -0.094 0.000 1.058 134 I HN 0.307 nan 8.210 nan 0.000 0.410 135 E N 0.514 120.534 120.200 -0.300 0.000 2.097 135 E HA -0.240 4.109 4.350 -0.003 0.000 0.196 135 E C 2.269 178.942 176.600 0.123 0.000 1.000 135 E CA 1.426 57.748 56.400 -0.130 0.000 0.804 135 E CB -0.315 29.362 29.700 -0.038 0.000 0.740 135 E HN 0.324 nan 8.360 nan 0.000 0.454 136 F N 0.860 120.706 119.950 -0.173 0.000 2.075 136 F HA -0.117 4.409 4.527 -0.003 0.000 0.297 136 F C 2.529 178.211 175.800 -0.197 0.000 1.113 136 F CA 0.629 58.529 58.000 -0.166 0.000 1.218 136 F CB -1.143 37.714 39.000 -0.237 0.000 0.984 136 F HN -0.012 nan 8.300 nan 0.000 0.472 137 L N -0.525 120.639 121.223 -0.099 0.000 2.127 137 L HA -0.237 4.102 4.340 -0.003 0.000 0.211 137 L C 2.224 179.019 176.870 -0.125 0.000 1.089 137 L CA 1.116 55.866 54.840 -0.150 0.000 0.757 137 L CB -0.550 41.411 42.059 -0.164 0.000 0.899 137 L HN 0.167 nan 8.230 nan 0.000 0.434 138 L N -1.241 119.845 121.223 -0.228 0.000 2.418 138 L HA 0.061 4.399 4.340 -0.003 0.000 0.218 138 L C 1.441 178.250 176.870 -0.102 0.000 1.125 138 L CA 0.760 55.371 54.840 -0.382 0.000 0.835 138 L CB -0.193 41.136 42.059 -1.216 0.000 0.953 138 L HN 0.477 nan 8.230 nan 0.000 0.454 139 G N -0.125 108.714 108.800 0.065 0.000 2.175 139 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.182 139 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.182 139 G C 0.110 175.131 174.900 0.202 0.000 1.003 139 G CA -0.169 45.033 45.100 0.170 0.000 0.666 139 G HN 0.290 nan 8.290 nan 0.000 0.506 140 N N 1.518 120.375 118.700 0.260 0.000 2.819 140 N HA 0.242 4.980 4.740 -0.003 0.000 0.284 140 N C 0.245 175.834 175.510 0.131 0.000 1.196 140 N CA 0.155 53.296 53.050 0.151 0.000 1.114 140 N CB 0.062 38.614 38.487 0.108 0.000 1.437 140 N HN 0.209 nan 8.380 nan 0.000 0.518 141 K N 1.925 122.310 120.400 -0.026 0.000 2.234 141 K HA 0.221 4.540 4.320 -0.003 0.000 0.282 141 K C -0.512 175.984 176.600 -0.173 0.000 1.039 141 K CA -0.403 55.675 56.287 -0.348 0.000 0.928 141 K CB 0.840 33.163 32.500 -0.295 0.000 1.039 141 K HN 0.346 nan 8.250 nan 0.000 0.470 142 N N 3.769 122.342 118.700 -0.213 0.000 2.653 142 N HA 0.231 4.970 4.740 -0.003 0.000 0.261 142 N C -2.356 173.222 175.510 0.113 0.000 1.216 142 N CA -1.762 51.327 53.050 0.066 0.000 0.784 142 N CB 1.361 39.994 38.487 0.243 0.000 1.327 142 N HN 0.082 nan 8.380 nan 0.000 0.539 143 P HA -0.109 nan 4.420 nan 0.000 0.221 143 P C 0.817 178.220 177.300 0.171 0.000 1.145 143 P CA 1.091 64.246 63.100 0.092 0.000 0.795 143 P CB 0.371 32.096 31.700 0.042 0.000 0.775 144 Q N -1.654 118.253 119.800 0.178 0.000 2.443 144 Q HA -0.114 4.224 4.340 -0.003 0.000 0.213 144 Q C 1.597 177.748 176.000 0.251 0.000 0.982 144 Q CA 0.856 56.779 55.803 0.200 0.000 0.894 144 Q CB -0.391 28.470 28.738 0.204 0.000 0.947 144 Q HN 0.291 nan 8.270 nan 0.000 0.480 145 M N -0.346 119.446 119.600 0.321 0.000 2.435 145 M HA -0.002 4.477 4.480 -0.003 0.000 0.265 145 M C 1.836 178.345 176.300 0.348 0.000 1.104 145 M CA 0.860 56.358 55.300 0.331 0.000 1.140 145 M CB -0.350 32.496 32.600 0.410 0.000 1.372 145 M HN 0.240 nan 8.290 nan 0.000 0.456 146 L N 0.727 122.164 121.223 0.358 0.000 2.261 146 L HA -0.243 4.096 4.340 -0.003 0.000 0.216 146 L C 2.670 179.685 176.870 0.242 0.000 1.114 146 L CA 1.068 56.107 54.840 0.332 0.000 0.777 146 L CB -0.732 41.476 42.059 0.249 0.000 0.910 146 L HN 0.445 nan 8.230 nan 0.000 0.440 147 Q N 0.288 120.194 119.800 0.178 0.000 2.172 147 Q HA -0.143 4.195 4.340 -0.003 0.000 0.200 147 Q C 2.200 178.249 176.000 0.083 0.000 0.964 147 Q CA 1.848 57.727 55.803 0.127 0.000 0.855 147 Q CB -0.765 28.043 28.738 0.115 0.000 0.918 147 Q HN 0.502 nan 8.270 nan 0.000 0.444 148 V N -1.154 118.752 119.914 -0.013 0.000 2.759 148 V HA -0.108 4.010 4.120 -0.003 0.000 0.256 148 V C 1.041 176.945 176.094 -0.318 0.000 1.080 148 V CA 1.109 63.273 62.300 -0.227 0.000 1.101 148 V CB -0.730 30.890 31.823 -0.338 0.000 0.698 148 V HN 0.236 nan 8.190 nan 0.000 0.477 149 F N 0.414 120.438 119.950 0.123 0.000 2.639 149 F HA 0.680 5.206 4.527 -0.003 0.000 0.302 149 F C 2.194 177.917 175.800 -0.128 0.000 1.097 149 F CA 0.171 58.154 58.000 -0.028 0.000 1.294 149 F CB -0.495 38.465 39.000 -0.065 0.000 1.027 149 F HN 0.196 nan 8.300 nan 0.000 0.550 150 A N 0.466 123.361 122.820 0.124 0.000 1.917 150 A HA -0.281 4.037 4.320 -0.003 0.000 0.219 150 A C 2.004 179.629 177.584 0.067 0.000 1.182 150 A CA 2.097 54.194 52.037 0.099 0.000 0.633 150 A CB -1.516 17.556 19.000 0.119 0.000 0.819 150 A HN 0.618 nan 8.150 nan 0.000 0.448 151 Y N 0.386 120.729 120.300 0.072 0.000 2.556 151 Y HA 0.108 4.656 4.550 -0.003 0.000 0.290 151 Y C 0.282 176.230 175.900 0.079 0.000 1.149 151 Y CA 0.452 58.591 58.100 0.065 0.000 1.329 151 Y CB -0.642 37.849 38.460 0.052 0.000 0.975 151 Y HN 0.384 nan 8.280 nan 0.000 0.561 152 D N 0.074 120.094 120.400 -0.634 0.000 2.358 152 D HA 0.286 4.925 4.640 -0.003 0.000 0.253 152 D C -2.612 173.571 176.300 -0.195 0.000 1.288 152 D CA -2.472 51.279 54.000 -0.415 0.000 0.950 152 D CB 1.871 42.333 40.800 -0.564 0.000 1.197 152 D HN -0.097 nan 8.370 nan 0.000 0.550 153 P HA 0.014 nan 4.420 nan 0.000 0.220 153 P C 1.309 178.592 177.300 -0.029 0.000 1.152 153 P CA 1.107 64.187 63.100 -0.033 0.000 0.812 153 P CB 0.265 31.960 31.700 -0.009 0.000 0.792 154 A N 0.450 123.246 122.820 -0.040 0.000 1.851 154 A HA -0.115 4.204 4.320 -0.003 0.000 0.216 154 A C 2.545 180.099 177.584 -0.050 0.000 1.195 154 A CA 2.324 54.339 52.037 -0.036 0.000 0.622 154 A CB -2.002 16.976 19.000 -0.037 0.000 0.831 154 A HN 0.258 nan 8.150 nan 0.000 0.444 155 G N -1.199 107.551 108.800 -0.082 0.000 2.446 155 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.217 155 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.217 155 G C 1.649 176.476 174.900 -0.123 0.000 1.168 155 G CA 1.144 46.173 45.100 -0.119 0.000 0.771 155 G HN 0.629 nan 8.290 nan 0.000 0.551 156 Q N 0.197 119.958 119.800 -0.066 0.000 2.181 156 Q HA -0.075 4.263 4.340 -0.003 0.000 0.205 156 Q C 2.790 178.803 176.000 0.021 0.000 0.980 156 Q CA 1.449 57.257 55.803 0.008 0.000 0.862 156 Q CB -0.289 28.495 28.738 0.076 0.000 0.905 156 Q HN 0.437 nan 8.270 nan 0.000 0.429 157 A N 1.673 124.499 122.820 0.010 0.000 1.933 157 A HA -0.213 4.106 4.320 -0.003 0.000 0.218 157 A C 1.988 179.595 177.584 0.038 0.000 1.175 157 A CA 1.664 53.716 52.037 0.025 0.000 0.628 157 A CB -0.491 18.518 19.000 0.015 0.000 0.814 157 A HN 0.566 nan 8.150 nan 0.000 0.444 158 R N -1.351 119.167 120.500 0.030 0.000 2.297 158 R HA 0.253 4.591 4.340 -0.003 0.000 0.197 158 R C 1.499 177.884 176.300 0.141 0.000 0.943 158 R CA 0.470 56.623 56.100 0.089 0.000 1.038 158 R CB -0.361 29.984 30.300 0.076 0.000 0.957 158 R HN 0.292 nan 8.270 nan 0.000 0.484 159 L N 1.630 122.882 121.223 0.049 0.000 2.072 159 L HA 0.052 4.391 4.340 -0.003 0.000 0.205 159 L C 2.598 179.559 176.870 0.153 0.000 1.079 159 L CA 1.606 56.468 54.840 0.036 0.000 0.752 159 L CB -0.514 41.483 42.059 -0.102 0.000 0.906 159 L HN 0.181 nan 8.230 nan 0.000 0.436 160 R N -0.118 120.454 120.500 0.120 0.000 2.115 160 R HA -0.194 4.145 4.340 -0.003 0.000 0.230 160 R C 2.076 178.424 176.300 0.080 0.000 1.111 160 R CA 1.496 57.666 56.100 0.117 0.000 0.976 160 R CB -0.032 30.324 30.300 0.094 0.000 0.870 160 R HN 0.675 nan 8.270 nan 0.000 0.445 161 E N -0.590 119.652 120.200 0.069 0.000 2.152 161 E HA -0.098 4.251 4.350 -0.003 0.000 0.192 161 E C 1.696 178.309 176.600 0.022 0.000 0.983 161 E CA 1.052 57.482 56.400 0.051 0.000 0.818 161 E CB -0.207 29.526 29.700 0.056 0.000 0.758 161 E HN 0.079 nan 8.360 nan 0.000 0.467 162 V N 0.658 120.569 119.914 -0.004 0.000 2.591 162 V HA -0.128 3.990 4.120 -0.003 0.000 0.249 162 V C 2.148 178.209 176.094 -0.054 0.000 1.053 162 V CA 1.203 63.438 62.300 -0.108 0.000 1.068 162 V CB -0.161 31.402 31.823 -0.433 0.000 0.689 162 V HN 0.328 nan 8.190 nan 0.000 0.462 163 L N 0.400 121.625 121.223 0.004 0.000 2.083 163 L HA -0.126 4.213 4.340 -0.003 0.000 0.209 163 L C 2.096 178.936 176.870 -0.049 0.000 1.083 163 L CA 1.982 56.736 54.840 -0.143 0.000 0.752 163 L CB -0.534 41.449 42.059 -0.126 0.000 0.899 163 L HN 0.395 nan 8.230 nan 0.000 0.433 164 E N -0.510 119.703 120.200 0.022 0.000 2.474 164 E HA 0.259 4.607 4.350 -0.003 0.000 0.194 164 E C 0.554 177.232 176.600 0.130 0.000 1.041 164 E CA 0.248 56.706 56.400 0.098 0.000 0.874 164 E CB 0.216 29.966 29.700 0.085 0.000 0.914 164 E HN 0.526 nan 8.360 nan 0.000 0.498 165 A N 2.295 125.115 122.820 0.001 0.000 2.282 165 A HA 0.468 4.787 4.320 -0.003 0.000 0.319 165 A C -2.498 174.873 177.584 -0.356 0.000 1.121 165 A CA -1.706 50.234 52.037 -0.161 0.000 0.836 165 A CB 0.295 19.210 19.000 -0.143 0.000 1.146 165 A HN -0.171 nan 8.150 nan 0.000 0.494 166 P HA 0.058 nan 4.420 nan 0.000 0.265 166 P C 0.360 177.455 177.300 -0.342 0.000 1.187 166 P CA 0.256 62.819 63.100 -0.896 0.000 0.766 166 P CB 0.521 31.526 31.700 -1.159 0.000 0.820 167 S N 2.686 118.292 115.700 -0.156 0.000 2.633 167 S HA 0.055 4.523 4.470 -0.003 0.000 0.257 167 S C 1.211 175.784 174.600 -0.045 0.000 1.265 167 S CA -0.356 57.815 58.200 -0.048 0.000 0.980 167 S CB -0.276 62.976 63.200 0.087 0.000 1.017 167 S HN 0.367 nan 8.310 nan 0.000 0.577 168 L N 0.169 121.396 121.223 0.006 0.000 2.046 168 L HA -0.002 4.336 4.340 -0.003 0.000 0.208 168 L C 2.301 179.223 176.870 0.086 0.000 1.077 168 L CA 1.710 56.553 54.840 0.005 0.000 0.747 168 L CB -0.898 41.147 42.059 -0.023 0.000 0.896 168 L HN 0.847 nan 8.230 nan 0.000 0.432 169 Y N -0.016 120.307 120.300 0.039 0.000 2.242 169 Y HA -0.227 4.322 4.550 -0.002 0.000 0.291 169 Y C 2.333 178.269 175.900 0.059 0.000 1.137 169 Y CA 1.640 59.757 58.100 0.027 0.000 1.181 169 Y CB 0.158 38.756 38.460 0.230 0.000 0.989 169 Y HN 0.333 nan 8.280 nan 0.000 0.527 170 E N -0.128 120.053 120.200 -0.031 0.000 2.152 170 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 170 E C 1.988 178.504 176.600 -0.140 0.000 0.983 170 E CA 0.952 57.282 56.400 -0.115 0.000 0.818 170 E CB 0.022 29.697 29.700 -0.042 0.000 0.758 170 E HN 0.470 nan 8.360 nan 0.000 0.467 171 E N 0.387 120.517 120.200 -0.116 0.000 2.077 171 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 171 E C 1.848 178.474 176.600 0.043 0.000 0.989 171 E CA 0.678 57.034 56.400 -0.073 0.000 0.800 171 E CB -0.309 29.341 29.700 -0.082 0.000 0.746 171 E HN 0.216 nan 8.360 nan 0.000 0.452 172 F N 1.678 121.553 119.950 -0.124 0.000 2.091 172 F HA -0.203 4.323 4.527 -0.002 0.000 0.299 172 F C 2.209 177.958 175.800 -0.085 0.000 1.103 172 F CA 1.281 59.219 58.000 -0.102 0.000 1.228 172 F CB -0.532 38.380 39.000 -0.148 0.000 0.984 172 F HN -0.065 nan 8.300 nan 0.000 0.477 173 L N -0.659 120.367 121.223 -0.329 0.000 2.201 173 L HA -0.165 4.173 4.340 -0.003 0.000 0.212 173 L C 2.569 179.253 176.870 -0.310 0.000 1.105 173 L CA 1.104 55.650 54.840 -0.490 0.000 0.775 173 L CB -0.543 41.141 42.059 -0.625 0.000 0.913 173 L HN 0.056 nan 8.230 nan 0.000 0.440 174 R N -1.228 119.184 120.500 -0.146 0.000 2.075 174 R HA -0.157 4.181 4.340 -0.003 0.000 0.226 174 R C 2.280 178.556 176.300 -0.040 0.000 1.114 174 R CA 1.190 57.259 56.100 -0.053 0.000 0.972 174 R CB -0.419 29.874 30.300 -0.012 0.000 0.869 174 R HN 0.213 nan 8.270 nan 0.000 0.437 175 Y N 1.801 122.043 120.300 -0.096 0.000 2.114 175 Y HA -0.269 4.280 4.550 -0.001 0.000 0.282 175 Y C 1.790 177.678 175.900 -0.020 0.000 1.165 175 Y CA 1.722 59.817 58.100 -0.007 0.000 1.148 175 Y CB -0.262 38.211 38.460 0.022 0.000 0.972 175 Y HN -0.048 nan 8.280 nan 0.000 0.504 176 L N -0.247 120.812 121.223 -0.273 0.000 2.083 176 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 176 L C 2.832 179.616 176.870 -0.144 0.000 1.083 176 L CA 0.983 55.597 54.840 -0.377 0.000 0.752 176 L CB -1.146 40.480 42.059 -0.723 0.000 0.899 176 L HN 0.342 nan 8.230 nan 0.000 0.433 177 A N 0.478 123.200 122.820 -0.164 0.000 1.883 177 A HA -0.227 4.092 4.320 -0.003 0.000 0.217 177 A C 2.386 179.879 177.584 -0.152 0.000 1.186 177 A CA 1.584 53.555 52.037 -0.110 0.000 0.624 177 A CB -0.578 18.378 19.000 -0.075 0.000 0.822 177 A HN 0.322 nan 8.150 nan 0.000 0.444 178 R N -2.053 118.311 120.500 -0.227 0.000 2.226 178 R HA -0.165 4.173 4.340 -0.003 0.000 0.246 178 R C 0.429 176.305 176.300 -0.706 0.000 1.161 178 R CA 1.547 57.390 56.100 -0.428 0.000 0.997 178 R CB -0.351 29.673 30.300 -0.461 0.000 0.870 178 R HN 0.616 nan 8.270 nan 0.000 0.465 179 F N -1.241 118.565 119.950 -0.239 0.000 2.698 179 F HA 0.284 4.808 4.527 -0.005 0.000 0.304 179 F C 1.169 176.864 175.800 -0.176 0.000 1.108 179 F CA 0.160 58.039 58.000 -0.203 0.000 1.263 179 F CB 1.414 40.246 39.000 -0.281 0.000 1.013 179 F HN 0.083 nan 8.300 nan 0.000 0.532 180 G N 0.514 109.256 108.800 -0.096 0.000 2.147 180 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.244 180 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.244 180 G C 0.086 174.851 174.900 -0.225 0.000 1.005 180 G CA -0.295 44.720 45.100 -0.142 0.000 0.713 180 G HN 0.453 nan 8.290 nan 0.000 0.515 181 H N -0.211 118.770 119.070 -0.148 0.000 2.690 181 H HA 0.420 4.976 4.556 0.001 0.000 0.365 181 H C 1.068 176.289 175.328 -0.178 0.000 1.142 181 H CA 0.416 56.340 56.048 -0.206 0.000 1.417 181 H CB 1.165 30.742 29.762 -0.308 0.000 1.446 181 H HN 0.412 nan 8.280 nan 0.000 0.599 182 A N 4.779 127.558 122.820 -0.070 0.000 3.048 182 A HA 0.118 4.437 4.320 -0.003 0.000 0.264 182 A C 0.353 177.901 177.584 -0.060 0.000 1.796 182 A CA -0.291 51.707 52.037 -0.065 0.000 1.445 182 A CB -1.167 17.794 19.000 -0.064 0.000 1.074 182 A HN 0.370 nan 8.150 nan 0.000 0.621 183 I N 1.872 122.411 120.570 -0.053 0.000 2.312 183 I HA 0.227 4.395 4.170 -0.003 0.000 0.291 183 I C -2.064 174.121 176.117 0.114 0.000 1.031 183 I CA -2.438 58.846 61.300 -0.027 0.000 1.293 183 I CB 0.392 38.331 38.000 -0.103 0.000 1.403 183 I HN 0.221 nan 8.210 nan 0.000 0.484 184 P HA -0.095 nan 4.420 nan 0.000 0.264 184 P C 0.915 178.308 177.300 0.154 0.000 1.173 184 P CA 0.177 63.388 63.100 0.185 0.000 0.761 184 P CB 0.530 32.370 31.700 0.234 0.000 0.794 185 Q N 2.225 122.052 119.800 0.045 0.000 2.217 185 Q HA -0.345 3.994 4.340 -0.003 0.000 0.209 185 Q C 1.749 177.728 176.000 -0.035 0.000 0.988 185 Q CA 1.703 57.512 55.803 0.010 0.000 0.878 185 Q CB -0.184 28.543 28.738 -0.018 0.000 0.909 185 Q HN 0.370 nan 8.270 nan 0.000 0.424 186 Q N -0.587 119.126 119.800 -0.145 0.000 2.291 186 Q HA -0.148 4.191 4.340 -0.003 0.000 0.206 186 Q C 0.807 176.621 176.000 -0.310 0.000 0.976 186 Q CA 1.383 57.016 55.803 -0.283 0.000 0.875 186 Q CB -0.171 28.329 28.738 -0.397 0.000 0.927 186 Q HN 0.621 nan 8.270 nan 0.000 0.450 187 Y N -0.262 120.063 120.300 0.042 0.000 2.571 187 Y HA -0.049 4.500 4.550 -0.003 0.000 0.294 187 Y C 1.836 177.889 175.900 0.256 0.000 1.141 187 Y CA 0.756 58.962 58.100 0.177 0.000 1.308 187 Y CB 0.039 38.592 38.460 0.155 0.000 1.002 187 Y HN 0.243 nan 8.280 nan 0.000 0.551 188 Q N 0.068 120.000 119.800 0.220 0.000 2.137 188 Q HA 0.171 4.509 4.340 -0.003 0.000 0.198 188 Q C 0.465 176.589 176.000 0.206 0.000 0.960 188 Q CA 0.969 56.886 55.803 0.191 0.000 0.847 188 Q CB 0.221 29.013 28.738 0.089 0.000 0.915 188 Q HN 0.294 nan 8.270 nan 0.000 0.448 189 A N 0.771 123.627 122.820 0.059 0.000 2.456 189 A HA 0.632 4.950 4.320 -0.003 0.000 0.288 189 A C -1.002 176.379 177.584 -0.338 0.000 1.042 189 A CA -0.884 51.135 52.037 -0.031 0.000 0.738 189 A CB 1.084 20.078 19.000 -0.009 0.000 1.266 189 A HN 0.285 nan 8.150 nan 0.000 0.407 190 R N 0.651 120.671 120.500 -0.801 0.000 2.810 190 R HA 0.691 5.029 4.340 -0.003 0.000 0.266 190 R C -1.355 174.353 176.300 -0.987 0.000 1.061 190 R CA -0.843 54.739 56.100 -0.864 0.000 0.943 190 R CB 0.721 30.460 30.300 -0.936 0.000 1.237 190 R HN 0.402 nan 8.270 nan 0.000 0.459 191 D N 0.211 120.255 120.400 -0.592 0.000 2.359 191 D HA 0.106 4.744 4.640 -0.003 0.000 0.250 191 D C -0.193 175.922 176.300 -0.309 0.000 1.264 191 D CA -0.362 53.410 54.000 -0.380 0.000 0.911 191 D CB 0.175 40.864 40.800 -0.186 0.000 1.056 191 D HN 0.509 nan 8.370 nan 0.000 0.499 192 W N 1.827 123.120 121.300 -0.012 0.000 2.699 192 W HA -0.059 4.599 4.660 -0.004 0.000 0.249 192 W C 2.458 178.952 176.519 -0.041 0.000 1.280 192 W CA 0.652 57.994 57.345 -0.006 0.000 1.345 192 W CB -0.110 29.349 29.460 -0.003 0.000 1.128 192 W HN 0.465 nan 8.180 nan 0.000 0.642 193 T N -1.857 112.762 114.554 0.108 0.000 2.995 193 T HA 0.143 4.491 4.350 -0.003 0.000 0.269 193 T C 1.091 175.770 174.700 -0.035 0.000 1.091 193 T CA 0.534 62.630 62.100 -0.007 0.000 1.128 193 T CB -0.412 68.443 68.868 -0.023 0.000 0.891 193 T HN -0.007 nan 8.240 nan 0.000 0.492 194 A N 1.588 124.405 122.820 -0.004 0.000 2.354 194 A HA 0.728 5.046 4.320 -0.003 0.000 0.281 194 A C 0.732 178.345 177.584 0.048 0.000 1.174 194 A CA -0.394 51.640 52.037 -0.004 0.000 0.828 194 A CB -0.292 18.690 19.000 -0.029 0.000 1.099 194 A HN 0.774 nan 8.150 nan 0.000 0.516 195 A N 2.442 125.286 122.820 0.040 0.000 2.462 195 A HA 0.409 4.728 4.320 -0.003 0.000 0.243 195 A C 0.346 178.018 177.584 0.148 0.000 1.076 195 A CA -0.078 52.017 52.037 0.096 0.000 0.773 195 A CB -0.336 18.699 19.000 0.058 0.000 1.010 195 A HN 1.147 nan 8.150 nan 0.000 0.493 196 H N 1.296 120.462 119.070 0.159 0.000 2.886 196 H HA 0.385 4.939 4.556 -0.003 0.000 0.329 196 H C -0.058 175.376 175.328 0.176 0.000 1.044 196 H CA 0.455 56.638 56.048 0.224 0.000 1.456 196 H CB 0.512 30.489 29.762 0.359 0.000 1.464 196 H HN 0.536 nan 8.280 nan 0.000 0.573 197 V N 2.699 122.391 119.914 -0.371 0.000 2.612 197 V HA 0.664 4.782 4.120 -0.003 0.000 0.301 197 V C 0.619 176.481 176.094 -0.387 0.000 1.046 197 V CA -0.890 61.252 62.300 -0.264 0.000 0.946 197 V CB 0.989 32.743 31.823 -0.115 0.000 1.003 197 V HN 1.125 nan 8.190 nan 0.000 0.459 198 A N 2.195 124.988 122.820 -0.045 0.000 2.580 198 A HA 0.258 4.576 4.320 -0.003 0.000 0.244 198 A C 0.170 177.815 177.584 0.102 0.000 1.045 198 A CA 0.646 52.756 52.037 0.122 0.000 0.761 198 A CB -0.389 18.693 19.000 0.136 0.000 0.962 198 A HN 1.029 nan 8.150 nan 0.000 0.512 199 D N 1.755 122.282 120.400 0.211 0.000 2.440 199 D HA 0.268 4.907 4.640 -0.003 0.000 0.252 199 D C 0.069 176.497 176.300 0.213 0.000 1.180 199 D CA -0.383 53.741 54.000 0.208 0.000 0.894 199 D CB 1.083 42.091 40.800 0.346 0.000 1.111 199 D HN 0.512 nan 8.370 nan 0.000 0.544 200 D N 1.177 121.667 120.400 0.150 0.000 2.378 200 D HA -0.103 4.535 4.640 -0.003 0.000 0.227 200 D C 1.818 178.193 176.300 0.126 0.000 1.012 200 D CA 1.235 55.319 54.000 0.139 0.000 0.905 200 D CB 0.489 41.350 40.800 0.103 0.000 0.895 200 D HN 0.478 nan 8.370 nan 0.000 0.532 201 T N -2.456 112.174 114.554 0.127 0.000 3.085 201 T HA -0.026 4.323 4.350 -0.003 0.000 0.263 201 T C 1.834 176.593 174.700 0.097 0.000 1.127 201 T CA 0.331 62.492 62.100 0.102 0.000 1.103 201 T CB -0.207 68.715 68.868 0.090 0.000 0.921 201 T HN 0.172 nan 8.240 nan 0.000 0.510 202 L N -0.028 121.286 121.223 0.151 0.000 2.341 202 L HA 0.226 4.565 4.340 -0.003 0.000 0.214 202 L C 3.066 180.045 176.870 0.180 0.000 1.115 202 L CA 0.367 55.285 54.840 0.130 0.000 0.820 202 L CB -0.505 41.724 42.059 0.285 0.000 0.944 202 L HN 0.244 nan 8.230 nan 0.000 0.452 203 R N 1.130 121.764 120.500 0.223 0.000 2.112 203 R HA -0.207 4.131 4.340 -0.003 0.000 0.242 203 R C -0.546 175.842 176.300 0.146 0.000 1.137 203 R CA 2.205 58.437 56.100 0.220 0.000 0.944 203 R CB -1.187 29.210 30.300 0.162 0.000 0.857 203 R HN 0.226 nan 8.270 nan 0.000 0.435 204 P HA -0.078 nan 4.420 nan 0.000 0.218 204 P C 1.428 178.707 177.300 -0.034 0.000 1.149 204 P CA 0.873 63.989 63.100 0.028 0.000 0.817 204 P CB -0.009 31.698 31.700 0.011 0.000 0.785 205 V N -1.091 118.740 119.914 -0.139 0.000 2.261 205 V HA -0.237 3.881 4.120 -0.003 0.000 0.246 205 V C 2.167 178.072 176.094 -0.316 0.000 1.047 205 V CA 1.914 64.022 62.300 -0.320 0.000 1.015 205 V CB -1.428 30.056 31.823 -0.565 0.000 0.642 205 V HN -0.030 nan 8.190 nan 0.000 0.446 206 F N 0.434 120.430 119.950 0.078 0.000 2.259 206 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 206 F C 2.382 178.327 175.800 0.242 0.000 1.088 206 F CA 1.032 59.143 58.000 0.184 0.000 1.358 206 F CB -0.664 38.477 39.000 0.235 0.000 1.040 206 F HN 0.205 nan 8.300 nan 0.000 0.505 207 E N 0.108 120.471 120.200 0.272 0.000 2.051 207 E HA -0.248 4.100 4.350 -0.003 0.000 0.192 207 E C 2.305 179.002 176.600 0.161 0.000 0.991 207 E CA 1.198 57.723 56.400 0.207 0.000 0.799 207 E CB -0.271 29.506 29.700 0.128 0.000 0.748 207 E HN 0.279 nan 8.360 nan 0.000 0.449 208 R N 0.882 121.420 120.500 0.064 0.000 2.105 208 R HA -0.163 4.175 4.340 -0.003 0.000 0.239 208 R C 2.235 178.540 176.300 0.008 0.000 1.135 208 R CA 1.216 57.325 56.100 0.016 0.000 0.967 208 R CB -0.205 30.043 30.300 -0.088 0.000 0.861 208 R HN 0.164 nan 8.270 nan 0.000 0.442 209 I N -0.365 120.163 120.570 -0.069 0.000 2.142 209 I HA -0.288 3.880 4.170 -0.003 0.000 0.240 209 I C 1.715 177.851 176.117 0.031 0.000 1.078 209 I CA 1.393 62.675 61.300 -0.030 0.000 1.343 209 I CB -0.293 37.687 38.000 -0.034 0.000 1.046 209 I HN 0.193 nan 8.210 nan 0.000 0.405 210 Y N 1.039 121.399 120.300 0.100 0.000 2.373 210 Y HA -0.136 4.413 4.550 -0.003 0.000 0.293 210 Y C 2.394 178.280 175.900 -0.024 0.000 1.129 210 Y CA 0.934 59.045 58.100 0.018 0.000 1.226 210 Y CB -0.188 38.325 38.460 0.088 0.000 1.000 210 Y HN 0.228 nan 8.280 nan 0.000 0.549 211 E N -0.800 119.499 120.200 0.165 0.000 2.371 211 E HA -0.076 4.272 4.350 -0.003 0.000 0.194 211 E C 0.275 176.926 176.600 0.085 0.000 1.012 211 E CA 0.481 56.948 56.400 0.111 0.000 0.860 211 E CB 0.059 29.826 29.700 0.112 0.000 0.811 211 E HN 0.181 nan 8.360 nan 0.000 0.502 212 N N 1.023 119.798 118.700 0.125 0.000 2.733 212 N HA 0.010 4.748 4.740 -0.003 0.000 0.271 212 N C 0.515 176.055 175.510 0.050 0.000 1.720 212 N CA 0.092 53.197 53.050 0.093 0.000 0.803 212 N CB 0.709 39.276 38.487 0.134 0.000 1.208 212 N HN 0.005 nan 8.380 nan 0.000 0.498 213 T N -2.505 111.988 114.554 -0.101 0.000 2.962 213 T HA -0.071 4.277 4.350 -0.003 0.000 0.270 213 T C 1.140 175.874 174.700 0.058 0.000 1.088 213 T CA 1.127 63.096 62.100 -0.219 0.000 1.127 213 T CB 0.127 68.521 68.868 -0.789 0.000 0.883 213 T HN 0.040 nan 8.240 nan 0.000 0.493 214 D N 1.146 121.556 120.400 0.017 0.000 2.097 214 D HA 0.008 4.646 4.640 -0.003 0.000 0.197 214 D C 2.328 178.689 176.300 0.102 0.000 0.984 214 D CA 0.933 54.968 54.000 0.057 0.000 0.826 214 D CB -0.178 40.618 40.800 -0.006 0.000 0.973 214 D HN 0.390 nan 8.370 nan 0.000 0.460 215 R N -0.887 119.560 120.500 -0.089 0.000 2.090 215 R HA -0.068 4.271 4.340 -0.003 0.000 0.228 215 R C 0.426 176.517 176.300 -0.348 0.000 1.110 215 R CA 0.980 56.896 56.100 -0.307 0.000 0.973 215 R CB 0.053 29.943 30.300 -0.683 0.000 0.869 215 R HN 0.224 nan 8.270 nan 0.000 0.440 216 Y N 0.493 120.858 120.300 0.109 0.000 2.722 216 Y HA 0.113 4.660 4.550 -0.005 0.000 0.314 216 Y C 0.739 176.679 175.900 0.067 0.000 1.008 216 Y CA -1.507 56.616 58.100 0.038 0.000 1.294 216 Y CB -0.404 38.099 38.460 0.072 0.000 1.231 216 Y HN 0.225 nan 8.280 nan 0.000 0.558 217 W N 0.019 121.416 121.300 0.163 0.000 2.342 217 W HA -0.152 4.505 4.660 -0.005 0.000 0.297 217 W C 1.149 177.774 176.519 0.178 0.000 1.213 217 W CA 0.965 58.434 57.345 0.206 0.000 1.251 217 W CB -0.827 28.710 29.460 0.128 0.000 1.136 217 W HN 0.172 nan 8.180 nan 0.000 0.526 218 R N 1.078 121.211 120.500 -0.612 0.000 2.080 218 R HA -0.171 4.167 4.340 -0.003 0.000 0.236 218 R C 2.180 178.411 176.300 -0.116 0.000 1.137 218 R CA 2.455 58.247 56.100 -0.513 0.000 0.943 218 R CB -0.436 29.436 30.300 -0.714 0.000 0.846 218 R HN 0.143 nan 8.270 nan 0.000 0.431 219 E N -0.242 119.977 120.200 0.030 0.000 2.077 219 E HA -0.225 4.123 4.350 -0.003 0.000 0.193 219 E C 1.639 178.348 176.600 0.182 0.000 0.989 219 E CA 1.185 57.697 56.400 0.187 0.000 0.800 219 E CB -0.352 29.414 29.700 0.110 0.000 0.746 219 E HN 0.318 nan 8.360 nan 0.000 0.452 220 Y N 1.542 121.828 120.300 -0.023 0.000 2.097 220 Y HA -0.252 4.297 4.550 -0.002 0.000 0.282 220 Y C 2.297 178.137 175.900 -0.101 0.000 1.152 220 Y CA 1.562 59.582 58.100 -0.134 0.000 1.136 220 Y CB -0.694 37.727 38.460 -0.065 0.000 0.975 220 Y HN -0.058 nan 8.280 nan 0.000 0.498 221 S N 0.608 116.218 115.700 -0.151 0.000 2.359 221 S HA -0.244 4.224 4.470 -0.003 0.000 0.223 221 S C 2.208 176.667 174.600 -0.235 0.000 1.039 221 S CA 1.871 59.948 58.200 -0.205 0.000 1.042 221 S CB -0.765 62.414 63.200 -0.036 0.000 0.915 221 S HN 0.478 nan 8.310 nan 0.000 0.439 222 L N 0.748 121.833 121.223 -0.230 0.000 2.072 222 L HA -0.127 4.211 4.340 -0.003 0.000 0.205 222 L C 2.630 179.143 176.870 -0.595 0.000 1.079 222 L CA 0.835 55.424 54.840 -0.419 0.000 0.752 222 L CB -0.714 41.066 42.059 -0.466 0.000 0.906 222 L HN 0.453 nan 8.230 nan 0.000 0.436 223 C N -0.330 118.733 119.300 -0.395 0.000 2.413 223 C HA -0.143 4.315 4.460 -0.003 0.000 0.276 223 C C 2.639 177.478 174.990 -0.252 0.000 1.236 223 C CA 0.363 59.204 59.018 -0.294 0.000 1.735 223 C CB -0.835 26.934 27.740 0.048 0.000 2.031 223 C HN 0.501 nan 8.230 nan 0.000 0.474 224 E N 1.204 121.277 120.200 -0.212 0.000 2.110 224 E HA -0.146 4.203 4.350 -0.003 0.000 0.193 224 E C 1.637 178.122 176.600 -0.192 0.000 0.988 224 E CA 1.203 57.494 56.400 -0.182 0.000 0.804 224 E CB -0.555 29.002 29.700 -0.238 0.000 0.745 224 E HN 0.638 nan 8.360 nan 0.000 0.458 225 D N 0.476 120.734 120.400 -0.237 0.000 2.144 225 D HA -0.088 4.550 4.640 -0.003 0.000 0.200 225 D C 2.213 178.385 176.300 -0.213 0.000 0.978 225 D CA 0.504 54.382 54.000 -0.203 0.000 0.833 225 D CB -0.182 40.485 40.800 -0.221 0.000 0.961 225 D HN 0.182 nan 8.370 nan 0.000 0.470 226 L N 0.349 121.359 121.223 -0.355 0.000 2.027 226 L HA -0.132 4.206 4.340 -0.003 0.000 0.206 226 L C 2.565 179.363 176.870 -0.120 0.000 1.074 226 L CA 0.599 55.170 54.840 -0.448 0.000 0.745 226 L CB -0.493 40.989 42.059 -0.962 0.000 0.898 226 L HN -0.074 nan 8.230 nan 0.000 0.433 227 V N -0.123 119.702 119.914 -0.147 0.000 2.332 227 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 227 V C 2.169 178.327 176.094 0.106 0.000 1.055 227 V CA 1.942 64.217 62.300 -0.043 0.000 1.038 227 V CB -0.558 31.093 31.823 -0.288 0.000 0.651 227 V HN 0.437 nan 8.190 nan 0.000 0.450 228 D N -0.123 120.295 120.400 0.029 0.000 2.097 228 D HA -0.132 4.507 4.640 -0.003 0.000 0.195 228 D C 2.197 178.565 176.300 0.113 0.000 0.989 228 D CA 1.323 55.358 54.000 0.058 0.000 0.827 228 D CB -0.348 40.450 40.800 -0.002 0.000 0.966 228 D HN 0.298 nan 8.370 nan 0.000 0.456 229 V N 0.840 120.817 119.914 0.105 0.000 2.261 229 V HA -0.260 3.858 4.120 -0.003 0.000 0.246 229 V C 2.491 178.733 176.094 0.246 0.000 1.047 229 V CA 2.141 64.525 62.300 0.140 0.000 1.015 229 V CB -0.482 31.393 31.823 0.086 0.000 0.642 229 V HN 0.216 nan 8.190 nan 0.000 0.446 230 E N 0.051 120.469 120.200 0.362 0.000 2.058 230 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 230 E C 2.104 178.921 176.600 0.362 0.000 0.997 230 E CA 2.245 58.880 56.400 0.391 0.000 0.801 230 E CB -0.359 29.634 29.700 0.488 0.000 0.746 230 E HN 0.611 nan 8.360 nan 0.000 0.450 231 T N 0.096 114.842 114.554 0.321 0.000 2.720 231 T HA -0.218 4.130 4.350 -0.003 0.000 0.268 231 T C 1.795 176.625 174.700 0.217 0.000 1.037 231 T CA 1.504 63.749 62.100 0.241 0.000 1.144 231 T CB -0.313 68.673 68.868 0.198 0.000 0.864 231 T HN 0.199 nan 8.240 nan 0.000 0.444 232 Q N 0.198 120.131 119.800 0.221 0.000 2.079 232 Q HA 0.023 4.361 4.340 -0.003 0.000 0.200 232 Q C 1.841 178.008 176.000 0.278 0.000 0.974 232 Q CA 1.279 57.206 55.803 0.206 0.000 0.840 232 Q CB -0.623 28.211 28.738 0.159 0.000 0.898 232 Q HN 0.536 nan 8.270 nan 0.000 0.430 233 F N 0.676 120.751 119.950 0.208 0.000 2.102 233 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 233 F C 2.075 178.084 175.800 0.349 0.000 1.105 233 F CA 1.749 59.909 58.000 0.267 0.000 1.239 233 F CB -0.132 39.022 39.000 0.256 0.000 0.991 233 F HN 0.143 nan 8.300 nan 0.000 0.474 234 Q N 0.264 120.349 119.800 0.474 0.000 2.096 234 Q HA -0.244 4.094 4.340 -0.003 0.000 0.204 234 Q C 2.523 178.660 176.000 0.229 0.000 0.982 234 Q CA 1.769 57.755 55.803 0.306 0.000 0.850 234 Q CB -0.957 27.884 28.738 0.172 0.000 0.901 234 Q HN 0.502 nan 8.270 nan 0.000 0.422 235 L N -0.654 120.690 121.223 0.202 0.000 2.083 235 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 235 L C 2.270 179.249 176.870 0.181 0.000 1.083 235 L CA 1.222 56.161 54.840 0.165 0.000 0.752 235 L CB -0.327 41.819 42.059 0.144 0.000 0.899 235 L HN 0.324 nan 8.230 nan 0.000 0.433 236 W N 0.770 122.090 121.300 0.034 0.000 2.335 236 W HA -0.230 4.428 4.660 -0.003 0.000 0.311 236 W C 2.656 179.147 176.519 -0.047 0.000 1.213 236 W CA 1.448 58.809 57.345 0.027 0.000 1.274 236 W CB -0.105 29.303 29.460 -0.086 0.000 1.148 236 W HN -0.059 nan 8.180 nan 0.000 0.498 237 R N -0.609 120.082 120.500 0.318 0.000 2.112 237 R HA -0.262 4.077 4.340 -0.003 0.000 0.242 237 R C 2.262 178.501 176.300 -0.102 0.000 1.137 237 R CA 2.134 58.323 56.100 0.149 0.000 0.944 237 R CB -1.586 28.900 30.300 0.311 0.000 0.857 237 R HN 0.311 nan 8.270 nan 0.000 0.435 238 F N 1.666 121.517 119.950 -0.165 0.000 2.134 238 F HA -0.176 4.350 4.527 -0.002 0.000 0.299 238 F C 2.612 178.177 175.800 -0.392 0.000 1.097 238 F CA 1.499 59.367 58.000 -0.219 0.000 1.264 238 F CB -0.001 38.922 39.000 -0.127 0.000 1.001 238 F HN -0.135 nan 8.300 nan 0.000 0.479 239 R N -0.750 119.502 120.500 -0.413 0.000 2.075 239 R HA -0.176 4.163 4.340 -0.003 0.000 0.232 239 R C 2.422 177.966 176.300 -1.260 0.000 1.126 239 R CA 1.487 57.201 56.100 -0.644 0.000 0.963 239 R CB -1.385 28.630 30.300 -0.475 0.000 0.858 239 R HN 0.510 nan 8.270 nan 0.000 0.435 240 H N 0.545 118.497 119.070 -1.864 0.000 2.290 240 H HA -0.119 4.435 4.556 -0.003 0.000 0.298 240 H C 2.047 176.712 175.328 -1.107 0.000 1.087 240 H CA 1.729 56.526 56.048 -2.085 0.000 1.291 240 H CB 0.040 28.586 29.762 -2.027 0.000 1.369 240 H HN 0.011 nan 8.280 nan 0.000 0.492 241 M N 0.925 119.955 119.600 -0.950 0.000 2.088 241 M HA -0.209 4.269 4.480 -0.003 0.000 0.256 241 M C 2.146 178.002 176.300 -0.740 0.000 1.071 241 M CA 1.603 56.456 55.300 -0.745 0.000 1.097 241 M CB -0.525 31.750 32.600 -0.542 0.000 1.315 241 M HN 0.295 nan 8.290 nan 0.000 0.406 242 R N -0.736 119.275 120.500 -0.815 0.000 2.120 242 R HA -0.056 4.283 4.340 -0.003 0.000 0.234 242 R C 2.014 178.017 176.300 -0.495 0.000 1.123 242 R CA 1.821 57.538 56.100 -0.638 0.000 0.975 242 R CB -1.544 28.392 30.300 -0.606 0.000 0.866 242 R HN 0.474 nan 8.270 nan 0.000 0.446 243 T N 1.043 115.251 114.554 -0.577 0.000 2.851 243 T HA -0.026 4.323 4.350 -0.003 0.000 0.262 243 T C 2.132 176.603 174.700 -0.382 0.000 1.043 243 T CA 1.014 62.870 62.100 -0.407 0.000 1.140 243 T CB -0.181 68.477 68.868 -0.351 0.000 0.872 243 T HN -0.072 nan 8.240 nan 0.000 0.446 244 V N 2.174 121.769 119.914 -0.531 0.000 2.231 244 V HA -0.317 3.801 4.120 -0.003 0.000 0.250 244 V C 2.535 178.414 176.094 -0.357 0.000 1.058 244 V CA 2.050 64.089 62.300 -0.435 0.000 1.022 244 V CB -0.764 30.744 31.823 -0.525 0.000 0.640 244 V HN 0.475 nan 8.190 nan 0.000 0.445 245 M N 0.124 119.470 119.600 -0.424 0.000 2.088 245 M HA -0.274 4.204 4.480 -0.003 0.000 0.256 245 M C 2.392 178.526 176.300 -0.278 0.000 1.071 245 M CA 2.639 57.689 55.300 -0.417 0.000 1.097 245 M CB -0.669 31.664 32.600 -0.445 0.000 1.315 245 M HN 0.466 nan 8.290 nan 0.000 0.406 246 R N -0.405 119.958 120.500 -0.228 0.000 2.235 246 R HA -0.004 4.335 4.340 -0.003 0.000 0.213 246 R C 1.468 177.705 176.300 -0.105 0.000 1.059 246 R CA 1.063 57.078 56.100 -0.142 0.000 0.997 246 R CB -0.478 29.753 30.300 -0.115 0.000 0.884 246 R HN 0.238 nan 8.270 nan 0.000 0.462 247 V N 1.586 121.421 119.914 -0.131 0.000 2.521 247 V HA 0.017 4.136 4.120 -0.003 0.000 0.239 247 V C 2.068 178.149 176.094 -0.022 0.000 1.053 247 V CA 1.268 63.513 62.300 -0.092 0.000 1.073 247 V CB 0.048 31.756 31.823 -0.192 0.000 0.746 247 V HN 0.502 nan 8.190 nan 0.000 0.476 248 I N -2.202 118.336 120.570 -0.054 0.000 4.082 248 I HA 0.658 4.827 4.170 -0.003 0.000 0.337 248 I C 1.148 177.226 176.117 -0.065 0.000 1.352 248 I CA 0.562 61.858 61.300 -0.006 0.000 1.097 248 I CB 0.115 38.142 38.000 0.046 0.000 1.048 248 I HN 0.328 nan 8.210 nan 0.000 0.393 249 G N 2.571 111.286 108.800 -0.142 0.000 2.583 249 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.292 249 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.292 249 G C -0.002 174.715 174.900 -0.305 0.000 1.203 249 G CA 0.777 45.760 45.100 -0.194 0.000 0.987 249 G HN 0.351 nan 8.290 nan 0.000 0.554 250 F N 3.029 122.952 119.950 -0.044 0.000 2.692 250 F HA 0.312 4.837 4.527 -0.003 0.000 0.303 250 F C 1.756 177.535 175.800 -0.035 0.000 1.114 250 F CA 0.422 58.398 58.000 -0.041 0.000 1.361 250 F CB 0.204 39.182 39.000 -0.036 0.000 1.063 250 F HN 0.126 nan 8.300 nan 0.000 0.550 251 K N 1.220 121.666 120.400 0.077 0.000 2.469 251 K HA 0.097 4.416 4.320 -0.003 0.000 0.274 251 K C 0.646 177.260 176.600 0.023 0.000 0.983 251 K CA -0.217 56.094 56.287 0.040 0.000 0.974 251 K CB 0.581 33.088 32.500 0.011 0.000 0.913 251 K HN 0.132 nan 8.250 nan 0.000 0.493 252 R N 0.593 121.096 120.500 0.006 0.000 2.694 252 R HA 0.058 4.397 4.340 -0.003 0.000 0.268 252 R C 0.677 176.961 176.300 -0.027 0.000 1.061 252 R CA -0.101 55.986 56.100 -0.020 0.000 1.133 252 R CB 0.431 30.708 30.300 -0.038 0.000 1.020 252 R HN 0.740 nan 8.270 nan 0.000 0.475 253 G N -0.348 108.425 108.800 -0.046 0.000 2.528 253 G HA2 0.094 4.053 3.960 -0.003 0.000 0.289 253 G HA3 0.094 4.053 3.960 -0.003 0.000 0.289 253 G C 1.076 175.962 174.900 -0.023 0.000 1.192 253 G CA -0.432 44.657 45.100 -0.018 0.000 0.921 253 G HN 0.662 nan 8.290 nan 0.000 0.512 254 T N -2.005 112.562 114.554 0.022 0.000 2.867 254 T HA -0.041 4.307 4.350 -0.003 0.000 0.268 254 T C 2.224 176.921 174.700 -0.004 0.000 1.057 254 T CA 1.356 63.465 62.100 0.014 0.000 1.136 254 T CB -0.242 68.663 68.868 0.062 0.000 0.874 254 T HN 0.619 nan 8.240 nan 0.000 0.466 255 G N 0.317 109.116 108.800 -0.000 0.000 2.848 255 G HA2 0.391 4.350 3.960 -0.003 0.000 0.208 255 G HA3 0.391 4.350 3.960 -0.003 0.000 0.208 255 G C 1.223 176.030 174.900 -0.155 0.000 1.152 255 G CA 0.088 45.170 45.100 -0.031 0.000 0.789 255 G HN 1.156 nan 8.290 nan 0.000 0.531 256 G N -0.664 108.040 108.800 -0.161 0.000 2.213 256 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.226 256 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.226 256 G C 0.747 175.476 174.900 -0.285 0.000 0.992 256 G CA 0.776 45.757 45.100 -0.198 0.000 0.632 256 G HN 1.445 nan 8.290 nan 0.000 0.511 257 S N 0.121 115.589 115.700 -0.387 0.000 2.681 257 S HA 0.626 5.094 4.470 -0.003 0.000 0.270 257 S C 1.808 176.253 174.600 -0.258 0.000 1.209 257 S CA 0.959 58.849 58.200 -0.516 0.000 0.988 257 S CB 1.516 64.158 63.200 -0.931 0.000 1.006 257 S HN 1.554 nan 8.310 nan 0.000 0.558 258 S N 0.399 115.979 115.700 -0.200 0.000 2.595 258 S HA 0.324 4.792 4.470 -0.003 0.000 0.235 258 S C 1.485 176.099 174.600 0.024 0.000 0.974 258 S CA 0.468 58.637 58.200 -0.050 0.000 0.942 258 S CB -1.705 61.493 63.200 -0.003 0.000 0.766 258 S HN 2.050 nan 8.310 nan 0.000 0.536 259 G N 1.263 110.074 108.800 0.017 0.000 2.559 259 G HA2 -0.415 3.544 3.960 -0.003 0.000 0.282 259 G HA3 -0.415 3.544 3.960 -0.003 0.000 0.282 259 G C 0.904 175.840 174.900 0.061 0.000 1.177 259 G CA 1.027 46.147 45.100 0.034 0.000 0.960 259 G HN 1.349 nan 8.290 nan 0.000 0.540 260 V N 0.970 120.869 119.914 -0.026 0.000 2.255 260 V HA 0.105 4.223 4.120 -0.003 0.000 0.247 260 V C 2.928 179.056 176.094 0.056 0.000 1.051 260 V CA 3.594 65.849 62.300 -0.075 0.000 1.018 260 V CB -1.403 30.235 31.823 -0.308 0.000 0.641 260 V HN 2.257 nan 8.190 nan 0.000 0.445 261 G N -1.113 107.778 108.800 0.152 0.000 2.503 261 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.221 261 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.221 261 G C 1.587 176.593 174.900 0.178 0.000 1.131 261 G CA 1.235 46.429 45.100 0.157 0.000 0.756 261 G HN 0.666 nan 8.290 nan 0.000 0.572 262 F N 0.847 120.814 119.950 0.028 0.000 2.146 262 F HA 0.014 4.539 4.527 -0.002 0.000 0.298 262 F C 2.474 178.313 175.800 0.066 0.000 1.096 262 F CA 0.926 58.946 58.000 0.033 0.000 1.275 262 F CB 0.047 39.048 39.000 0.002 0.000 1.008 262 F HN 0.070 nan 8.300 nan 0.000 0.480 263 L N -0.139 121.155 121.223 0.119 0.000 2.093 263 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 263 L C 2.328 179.200 176.870 0.002 0.000 1.085 263 L CA 1.154 56.015 54.840 0.036 0.000 0.755 263 L CB -1.010 41.078 42.059 0.048 0.000 0.904 263 L HN 0.156 nan 8.230 nan 0.000 0.435 264 Q N -0.098 119.709 119.800 0.012 0.000 2.197 264 Q HA -0.291 4.047 4.340 -0.003 0.000 0.207 264 Q C 2.278 178.281 176.000 0.005 0.000 0.984 264 Q CA 1.621 57.436 55.803 0.020 0.000 0.869 264 Q CB -0.184 28.580 28.738 0.044 0.000 0.906 264 Q HN 0.544 nan 8.270 nan 0.000 0.426 265 Q N -0.240 119.545 119.800 -0.024 0.000 2.046 265 Q HA -0.141 4.198 4.340 -0.003 0.000 0.200 265 Q C 2.096 178.051 176.000 -0.075 0.000 0.975 265 Q CA 1.461 57.231 55.803 -0.056 0.000 0.836 265 Q CB -0.150 28.528 28.738 -0.100 0.000 0.896 265 Q HN 0.442 nan 8.270 nan 0.000 0.428 266 A N 0.418 123.185 122.820 -0.090 0.000 1.930 266 A HA -0.133 4.186 4.320 -0.003 0.000 0.217 266 A C 1.973 179.550 177.584 -0.012 0.000 1.175 266 A CA 0.843 52.856 52.037 -0.040 0.000 0.627 266 A CB -0.688 18.331 19.000 0.031 0.000 0.815 266 A HN 0.365 nan 8.150 nan 0.000 0.443 267 L N -0.965 120.274 121.223 0.026 0.000 2.263 267 L HA -0.243 4.096 4.340 -0.003 0.000 0.216 267 L C 2.638 179.492 176.870 -0.027 0.000 1.111 267 L CA 1.004 55.865 54.840 0.035 0.000 0.773 267 L CB -0.256 41.849 42.059 0.077 0.000 0.906 267 L HN 0.496 nan 8.230 nan 0.000 0.439 268 A N -0.715 122.077 122.820 -0.048 0.000 2.267 268 A HA 0.180 4.498 4.320 -0.003 0.000 0.213 268 A C 1.003 178.526 177.584 -0.102 0.000 1.192 268 A CA -0.205 51.795 52.037 -0.061 0.000 0.851 268 A CB 0.056 19.034 19.000 -0.036 0.000 0.881 268 A HN 0.268 nan 8.150 nan 0.000 0.494 269 L N -2.874 118.266 121.223 -0.138 0.000 2.431 269 L HA 0.721 5.060 4.340 -0.003 0.000 0.260 269 L C -0.278 176.406 176.870 -0.310 0.000 1.098 269 L CA -0.141 54.580 54.840 -0.198 0.000 0.800 269 L CB 0.581 42.526 42.059 -0.190 0.000 1.210 269 L HN -0.000 nan 8.230 nan 0.000 0.465 270 T N -0.805 113.549 114.554 -0.334 0.000 2.893 270 T HA 0.546 4.895 4.350 -0.003 0.000 0.293 270 T C 0.348 174.791 174.700 -0.428 0.000 1.027 270 T CA -0.342 61.531 62.100 -0.379 0.000 0.988 270 T CB 1.042 69.755 68.868 -0.257 0.000 1.043 270 T HN 0.461 nan 8.240 nan 0.000 0.461 271 F N 2.123 121.779 119.950 -0.489 0.000 2.220 271 F HA 0.382 4.907 4.527 -0.003 0.000 0.290 271 F C 0.765 176.193 175.800 -0.620 0.000 1.080 271 F CA 0.272 57.827 58.000 -0.741 0.000 1.318 271 F CB 0.205 38.260 39.000 -1.574 0.000 1.063 271 F HN 0.475 nan 8.300 nan 0.000 0.498 272 F N 0.829 120.719 119.950 -0.101 0.000 2.532 272 F HA 0.385 4.910 4.527 -0.002 0.000 0.313 272 F C -1.820 173.889 175.800 -0.152 0.000 1.301 272 F CA -3.538 54.087 58.000 -0.626 0.000 1.154 272 F CB -0.729 37.887 39.000 -0.640 0.000 1.335 272 F HN -0.177 nan 8.300 nan 0.000 0.542 273 P HA -0.146 nan 4.420 nan 0.000 0.218 273 P C 0.868 178.316 177.300 0.246 0.000 1.149 273 P CA 1.453 64.683 63.100 0.217 0.000 0.817 273 P CB 0.467 32.280 31.700 0.188 0.000 0.785 274 E N -0.300 120.062 120.200 0.269 0.000 2.216 274 E HA -0.006 4.342 4.350 -0.003 0.000 0.192 274 E C 2.182 178.796 176.600 0.022 0.000 0.988 274 E CA 0.442 56.983 56.400 0.236 0.000 0.834 274 E CB -0.907 29.041 29.700 0.414 0.000 0.772 274 E HN 0.204 nan 8.360 nan 0.000 0.479 275 L N -0.395 120.744 121.223 -0.140 0.000 2.013 275 L HA -0.191 4.147 4.340 -0.003 0.000 0.212 275 L C 1.887 178.581 176.870 -0.294 0.000 1.073 275 L CA 1.332 55.962 54.840 -0.350 0.000 0.753 275 L CB -0.394 41.430 42.059 -0.391 0.000 0.890 275 L HN 0.167 nan 8.230 nan 0.000 0.432 276 F N -0.100 119.813 119.950 -0.062 0.000 2.234 276 F HA -0.121 4.405 4.527 -0.002 0.000 0.296 276 F C 2.294 178.074 175.800 -0.034 0.000 1.089 276 F CA 0.829 58.803 58.000 -0.044 0.000 1.343 276 F CB -0.337 38.652 39.000 -0.019 0.000 1.040 276 F HN 0.072 nan 8.300 nan 0.000 0.498 277 D N -0.234 120.264 120.400 0.164 0.000 2.218 277 D HA -0.144 4.495 4.640 -0.003 0.000 0.204 277 D C 2.386 178.724 176.300 0.064 0.000 0.976 277 D CA 0.847 54.914 54.000 0.111 0.000 0.853 277 D CB -0.553 40.325 40.800 0.130 0.000 0.939 277 D HN 0.157 nan 8.370 nan 0.000 0.481 278 V N 0.495 120.421 119.914 0.020 0.000 3.141 278 V HA -0.154 3.965 4.120 -0.003 0.000 0.265 278 V C 1.947 177.994 176.094 -0.079 0.000 1.126 278 V CA 1.160 63.457 62.300 -0.004 0.000 1.141 278 V CB -0.240 31.591 31.823 0.013 0.000 0.743 278 V HN -0.026 nan 8.190 nan 0.000 0.492 279 R N 0.309 120.755 120.500 -0.091 0.000 2.189 279 R HA -0.069 4.269 4.340 -0.003 0.000 0.218 279 R C 2.298 178.581 176.300 -0.028 0.000 1.074 279 R CA 1.537 57.581 56.100 -0.094 0.000 0.991 279 R CB -0.598 29.658 30.300 -0.072 0.000 0.883 279 R HN 0.702 nan 8.270 nan 0.000 0.457 280 T N -2.553 112.003 114.554 0.003 0.000 3.113 280 T HA -0.001 4.348 4.350 -0.003 0.000 0.256 280 T C 1.361 176.073 174.700 0.020 0.000 1.131 280 T CA 1.009 63.119 62.100 0.017 0.000 1.074 280 T CB 0.011 68.897 68.868 0.029 0.000 0.944 280 T HN 0.198 nan 8.240 nan 0.000 0.516 281 S N -0.004 115.707 115.700 0.019 0.000 2.733 281 S HA 0.368 4.836 4.470 -0.003 0.000 0.247 281 S C 0.555 175.174 174.600 0.033 0.000 1.043 281 S CA -0.017 58.202 58.200 0.031 0.000 1.066 281 S CB -0.264 62.963 63.200 0.046 0.000 1.045 281 S HN 0.476 nan 8.310 nan 0.000 0.586 282 V N 0.000 119.923 119.914 0.015 0.000 2.409 282 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 282 V CA 0.000 62.319 62.300 0.031 0.000 1.235 282 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 282 V HN 0.000 nan 8.190 nan 0.000 0.556