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 1biq_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SFTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV SFACSFAFAE RELMEGNAKI IRLIARDAAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.454 177.584 -0.217 0.000 1.274 1 A CA 0.000 51.960 52.037 -0.129 0.000 0.836 1 A CB 0.000 18.918 19.000 -0.137 0.000 0.831 2 Y N 1.311 121.341 120.300 -0.449 0.000 2.308 2 Y HA 0.652 5.203 4.550 0.001 0.000 0.329 2 Y C 0.148 175.895 175.900 -0.256 0.000 1.111 2 Y CA 0.575 58.329 58.100 -0.577 0.000 1.179 2 Y CB 1.210 39.178 38.460 -0.821 0.000 1.201 2 Y HN 0.145 nan 8.280 nan 0.000 0.483 3 T N 3.511 117.283 114.554 -1.304 0.000 2.916 3 T HA 0.217 4.568 4.350 0.001 0.000 0.298 3 T C 0.648 174.824 174.700 -0.872 0.000 1.031 3 T CA 0.001 61.613 62.100 -0.813 0.000 0.993 3 T CB 0.891 69.543 68.868 -0.360 0.000 1.045 3 T HN 0.816 nan 8.240 nan 0.000 0.454 4 T N 1.654 115.974 114.554 -0.390 0.000 3.072 4 T HA 0.195 4.546 4.350 0.001 0.000 0.266 4 T C 0.186 174.903 174.700 0.029 0.000 1.127 4 T CA 0.336 62.371 62.100 -0.108 0.000 1.107 4 T CB -0.348 68.541 68.868 0.036 0.000 0.910 4 T HN 0.475 nan 8.240 nan 0.000 0.513 5 F N 2.428 122.267 119.950 -0.184 0.000 3.482 5 F HA 0.344 4.872 4.527 0.001 0.000 0.383 5 F C -0.524 175.199 175.800 -0.128 0.000 1.242 5 F CA -1.255 56.670 58.000 -0.125 0.000 1.339 5 F CB 0.811 39.759 39.000 -0.086 0.000 1.855 5 F HN 0.145 nan 8.300 nan 0.000 0.731 6 S N 4.124 119.588 115.700 -0.393 0.000 2.510 6 S HA 0.148 4.619 4.470 0.001 0.000 0.279 6 S C 0.665 175.131 174.600 -0.223 0.000 1.284 6 S CA -0.614 57.435 58.200 -0.251 0.000 1.059 6 S CB 1.528 64.581 63.200 -0.244 0.000 0.901 6 S HN 0.757 nan 8.310 nan 0.000 0.491 7 Q N 1.661 121.446 119.800 -0.025 0.000 2.482 7 Q HA 0.017 4.357 4.340 0.001 0.000 0.209 7 Q C -0.027 175.973 176.000 -0.000 0.000 0.961 7 Q CA 0.437 56.274 55.803 0.057 0.000 0.945 7 Q CB -0.070 28.722 28.738 0.089 0.000 1.012 7 Q HN 0.723 nan 8.270 nan 0.000 0.515 8 T N 1.748 116.271 114.554 -0.051 0.000 2.794 8 T HA 0.114 4.465 4.350 0.001 0.000 0.296 8 T C 0.116 174.781 174.700 -0.057 0.000 0.949 8 T CA -0.153 61.921 62.100 -0.043 0.000 1.101 8 T CB 1.223 70.065 68.868 -0.044 0.000 0.905 8 T HN 0.002 nan 8.240 nan 0.000 0.516 9 K N 4.211 124.592 120.400 -0.032 0.000 2.379 9 K HA 0.129 4.450 4.320 0.001 0.000 0.284 9 K C 0.056 176.632 176.600 -0.041 0.000 1.044 9 K CA -0.398 55.868 56.287 -0.036 0.000 0.974 9 K CB 0.229 32.719 32.500 -0.016 0.000 0.962 9 K HN 0.766 nan 8.250 nan 0.000 0.474 10 N N 2.075 120.742 118.700 -0.055 0.000 2.329 10 N HA 0.071 4.812 4.740 0.001 0.000 0.282 10 N C -1.602 173.879 175.510 -0.047 0.000 1.198 10 N CA -0.798 52.224 53.050 -0.047 0.000 0.790 10 N CB 1.548 40.004 38.487 -0.052 0.000 1.579 10 N HN 0.346 nan 8.380 nan 0.000 0.475 11 D N 0.687 121.066 120.400 -0.035 0.000 2.374 11 D HA 0.111 4.751 4.640 0.001 0.000 0.240 11 D C 0.584 176.858 176.300 -0.044 0.000 1.229 11 D CA 0.079 54.057 54.000 -0.037 0.000 0.895 11 D CB 0.651 41.434 40.800 -0.027 0.000 1.046 11 D HN 0.440 nan 8.370 nan 0.000 0.498 12 Q N 2.447 122.212 119.800 -0.057 0.000 2.364 12 Q HA -0.069 4.272 4.340 0.001 0.000 0.209 12 Q C 1.650 177.610 176.000 -0.068 0.000 0.977 12 Q CA 0.731 56.495 55.803 -0.065 0.000 0.885 12 Q CB 0.391 29.081 28.738 -0.081 0.000 0.941 12 Q HN 0.609 nan 8.270 nan 0.000 0.464 13 L N -0.070 121.113 121.223 -0.067 0.000 2.313 13 L HA -0.084 4.256 4.340 0.001 0.000 0.214 13 L C 1.561 178.381 176.870 -0.083 0.000 1.119 13 L CA 0.912 55.700 54.840 -0.087 0.000 0.809 13 L CB 0.059 42.073 42.059 -0.075 0.000 0.933 13 L HN 0.020 nan 8.230 nan 0.000 0.449 14 K N -0.657 119.713 120.400 -0.049 0.000 2.372 14 K HA 0.124 4.445 4.320 0.001 0.000 0.200 14 K C 0.115 176.713 176.600 -0.003 0.000 1.022 14 K CA -0.138 56.133 56.287 -0.026 0.000 1.125 14 K CB 0.490 32.983 32.500 -0.012 0.000 0.855 14 K HN 0.136 nan 8.250 nan 0.000 0.524 15 E N 1.857 122.052 120.200 -0.009 0.000 2.345 15 E HA 0.192 4.542 4.350 0.001 0.000 0.259 15 E C -2.336 174.297 176.600 0.054 0.000 1.117 15 E CA -2.009 54.406 56.400 0.026 0.000 0.913 15 E CB 0.526 30.234 29.700 0.013 0.000 1.057 15 E HN -0.016 nan 8.360 nan 0.000 0.432 16 P HA 0.179 nan 4.420 nan 0.000 0.278 16 P C 0.658 178.024 177.300 0.110 0.000 1.266 16 P CA -0.257 62.938 63.100 0.158 0.000 0.807 16 P CB 0.857 32.681 31.700 0.207 0.000 1.094 17 M N -0.436 119.240 119.600 0.127 0.000 2.080 17 M HA -0.104 4.377 4.480 0.001 0.000 0.260 17 M C 0.337 176.347 176.300 -0.484 0.000 1.068 17 M CA 2.226 57.423 55.300 -0.172 0.000 1.109 17 M CB -0.443 32.013 32.600 -0.240 0.000 1.342 17 M HN 0.255 nan 8.290 nan 0.000 0.405 18 F N -2.360 117.641 119.950 0.085 0.000 2.579 18 F HA 0.364 4.892 4.527 0.001 0.000 0.324 18 F C 0.169 176.018 175.800 0.082 0.000 1.058 18 F CA -1.029 56.922 58.000 -0.082 0.000 0.944 18 F CB 0.901 39.738 39.000 -0.272 0.000 1.245 18 F HN 0.022 nan 8.300 nan 0.000 0.477 19 F N -1.042 119.115 119.950 0.345 0.000 2.825 19 F HA -0.215 4.313 4.527 0.001 0.000 0.358 19 F C 1.172 177.160 175.800 0.313 0.000 0.639 19 F CA 0.540 58.723 58.000 0.304 0.000 1.153 19 F CB -1.872 37.202 39.000 0.123 0.000 1.610 19 F HN 0.593 nan 8.300 nan 0.000 0.305 20 G N -0.684 108.316 108.800 0.334 0.000 2.666 20 G HA2 0.360 4.321 3.960 0.001 0.000 0.207 20 G HA3 0.360 4.321 3.960 0.001 0.000 0.207 20 G C -0.281 174.744 174.900 0.210 0.000 1.481 20 G CA -0.122 45.126 45.100 0.245 0.000 1.071 20 G HN 0.286 nan 8.290 nan 0.000 0.572 21 Q N 0.645 120.513 119.800 0.113 0.000 2.313 21 Q HA 0.225 4.565 4.340 0.001 0.000 0.266 21 Q C -2.189 173.824 176.000 0.021 0.000 0.989 21 Q CA -1.407 54.427 55.803 0.052 0.000 0.890 21 Q CB 0.846 29.583 28.738 -0.002 0.000 1.200 21 Q HN 0.067 nan 8.270 nan 0.000 0.396 22 P HA -0.086 nan 4.420 nan 0.000 0.268 22 P C -0.999 176.239 177.300 -0.103 0.000 1.208 22 P CA -0.062 63.026 63.100 -0.019 0.000 0.777 22 P CB 0.456 32.078 31.700 -0.130 0.000 0.875 23 V N 2.965 122.829 119.914 -0.084 0.000 2.637 23 V HA 0.012 4.133 4.120 0.001 0.000 0.296 23 V C 1.317 177.265 176.094 -0.244 0.000 1.046 23 V CA 0.370 62.588 62.300 -0.136 0.000 1.066 23 V CB 0.349 32.122 31.823 -0.083 0.000 0.968 23 V HN 0.681 nan 8.190 nan 0.000 0.483 24 N N 3.999 122.475 118.700 -0.373 0.000 2.518 24 N HA 0.059 4.799 4.740 0.001 0.000 0.230 24 N C 0.211 175.518 175.510 -0.339 0.000 1.022 24 N CA -0.056 52.553 53.050 -0.734 0.000 1.172 24 N CB -0.427 37.185 38.487 -1.459 0.000 1.498 24 N HN 0.350 nan 8.380 nan 0.000 0.602 25 V N 1.236 121.009 119.914 -0.235 0.000 2.585 25 V HA 0.430 4.551 4.120 0.001 0.000 0.296 25 V C 0.299 176.335 176.094 -0.097 0.000 1.035 25 V CA -0.628 61.655 62.300 -0.029 0.000 1.084 25 V CB 0.190 31.997 31.823 -0.026 0.000 0.953 25 V HN 0.591 nan 8.190 nan 0.000 0.483 26 A N 7.549 130.324 122.820 -0.075 0.000 2.391 26 A HA 0.611 4.932 4.320 0.001 0.000 0.316 26 A C 0.421 177.754 177.584 -0.418 0.000 1.381 26 A CA -0.586 51.327 52.037 -0.207 0.000 0.998 26 A CB -0.106 18.867 19.000 -0.044 0.000 1.147 26 A HN 0.933 nan 8.150 nan 0.000 0.545 27 R N 1.235 121.374 120.500 -0.602 0.000 2.750 27 R HA 0.662 5.002 4.340 0.001 0.000 0.281 27 R C -1.530 174.264 176.300 -0.843 0.000 0.972 27 R CA -0.728 55.036 56.100 -0.560 0.000 0.912 27 R CB 0.913 31.073 30.300 -0.233 0.000 1.187 27 R HN 0.412 nan 8.270 nan 0.000 0.464 28 Y N 0.401 120.713 120.300 0.019 0.000 2.719 28 Y HA 0.131 4.682 4.550 0.001 0.000 0.251 28 Y C 0.489 176.398 175.900 0.016 0.000 1.159 28 Y CA -0.667 57.447 58.100 0.024 0.000 1.166 28 Y CB 0.560 39.037 38.460 0.029 0.000 1.219 28 Y HN 0.750 nan 8.280 nan 0.000 0.551 29 D N -0.009 120.432 120.400 0.068 0.000 2.333 29 D HA -0.034 4.607 4.640 0.001 0.000 0.208 29 D C 0.332 176.651 176.300 0.032 0.000 0.984 29 D CA 0.412 54.444 54.000 0.053 0.000 0.873 29 D CB 0.302 41.117 40.800 0.024 0.000 0.935 29 D HN 0.554 nan 8.370 nan 0.000 0.521 30 Q N -0.191 119.619 119.800 0.017 0.000 2.418 30 Q HA 0.437 4.777 4.340 0.001 0.000 0.282 30 Q C -1.412 174.591 176.000 0.006 0.000 1.044 30 Q CA -1.039 54.767 55.803 0.005 0.000 0.813 30 Q CB 1.929 30.657 28.738 -0.017 0.000 1.428 30 Q HN -0.023 nan 8.270 nan 0.000 0.402 31 Q N 0.741 120.542 119.800 0.001 0.000 2.418 31 Q HA 0.316 4.657 4.340 0.001 0.000 0.282 31 Q C -0.668 175.296 176.000 -0.060 0.000 1.044 31 Q CA -0.925 54.879 55.803 0.002 0.000 0.813 31 Q CB 1.965 30.747 28.738 0.073 0.000 1.428 31 Q HN 0.858 nan 8.270 nan 0.000 0.402 32 K N 0.507 120.828 120.400 -0.132 0.000 2.062 32 K HA -0.008 4.313 4.320 0.001 0.000 0.205 32 K C -0.462 175.864 176.600 -0.456 0.000 1.051 32 K CA 1.243 57.315 56.287 -0.357 0.000 0.941 32 K CB 0.290 32.482 32.500 -0.515 0.000 0.719 32 K HN 0.507 nan 8.250 nan 0.000 0.440 33 Y N 1.494 121.863 120.300 0.115 0.000 2.447 33 Y HA 0.129 4.680 4.550 0.001 0.000 0.325 33 Y C -0.181 175.726 175.900 0.012 0.000 0.976 33 Y CA -1.766 56.375 58.100 0.067 0.000 1.280 33 Y CB 1.370 39.919 38.460 0.148 0.000 1.104 33 Y HN 0.215 nan 8.280 nan 0.000 0.486 34 D N 0.386 120.830 120.400 0.073 0.000 2.351 34 D HA -0.197 4.444 4.640 0.001 0.000 0.216 34 D C 1.820 178.049 176.300 -0.119 0.000 0.968 34 D CA 0.801 54.804 54.000 0.006 0.000 0.899 34 D CB 0.076 40.870 40.800 -0.010 0.000 0.907 34 D HN 0.498 nan 8.370 nan 0.000 0.514 35 I N -0.125 120.263 120.570 -0.303 0.000 2.248 35 I HA -0.241 3.930 4.170 0.001 0.000 0.248 35 I C 1.422 177.187 176.117 -0.585 0.000 1.107 35 I CA 1.267 62.211 61.300 -0.593 0.000 1.373 35 I CB -0.335 37.042 38.000 -1.037 0.000 1.055 35 I HN -0.074 nan 8.210 nan 0.000 0.418 36 F N 0.738 120.574 119.950 -0.190 0.000 2.186 36 F HA -0.126 4.402 4.527 0.001 0.000 0.299 36 F C 2.511 178.236 175.800 -0.123 0.000 1.090 36 F CA 1.454 59.330 58.000 -0.206 0.000 1.307 36 F CB -1.136 37.865 39.000 0.001 0.000 1.019 36 F HN 0.167 nan 8.300 nan 0.000 0.489 37 E N 0.898 121.161 120.200 0.105 0.000 2.106 37 E HA -0.155 4.196 4.350 0.001 0.000 0.192 37 E C 1.946 178.527 176.600 -0.032 0.000 0.984 37 E CA 1.250 57.699 56.400 0.081 0.000 0.806 37 E CB -0.077 29.678 29.700 0.092 0.000 0.750 37 E HN -0.080 nan 8.360 nan 0.000 0.458 38 K N 0.250 120.581 120.400 -0.115 0.000 2.097 38 K HA -0.007 4.314 4.320 0.001 0.000 0.206 38 K C 2.136 178.600 176.600 -0.227 0.000 1.049 38 K CA 1.038 57.228 56.287 -0.162 0.000 0.933 38 K CB -0.581 31.800 32.500 -0.198 0.000 0.717 38 K HN 0.244 nan 8.250 nan 0.000 0.442 39 L N -0.125 120.879 121.223 -0.366 0.000 2.093 39 L HA -0.092 4.249 4.340 0.001 0.000 0.208 39 L C 2.177 178.890 176.870 -0.262 0.000 1.085 39 L CA 0.795 55.297 54.840 -0.563 0.000 0.755 39 L CB -0.337 40.971 42.059 -1.253 0.000 0.904 39 L HN 0.063 nan 8.230 nan 0.000 0.435 40 I N -0.085 120.476 120.570 -0.014 0.000 2.179 40 I HA -0.284 3.887 4.170 0.001 0.000 0.242 40 I C 2.440 178.609 176.117 0.087 0.000 1.088 40 I CA 1.421 62.871 61.300 0.249 0.000 1.357 40 I CB -0.211 37.904 38.000 0.192 0.000 1.051 40 I HN 0.244 nan 8.210 nan 0.000 0.409 41 E N 0.307 120.496 120.200 -0.018 0.000 2.077 41 E HA -0.262 4.089 4.350 0.001 0.000 0.193 41 E C 2.079 178.610 176.600 -0.115 0.000 0.989 41 E CA 0.970 57.337 56.400 -0.055 0.000 0.800 41 E CB -0.081 29.580 29.700 -0.064 0.000 0.746 41 E HN 0.154 nan 8.360 nan 0.000 0.452 42 K N 0.995 121.270 120.400 -0.209 0.000 2.026 42 K HA -0.179 4.141 4.320 0.001 0.000 0.208 42 K C 2.111 178.346 176.600 -0.608 0.000 1.048 42 K CA 1.352 57.346 56.287 -0.489 0.000 0.929 42 K CB -0.359 31.857 32.500 -0.472 0.000 0.713 42 K HN -0.038 nan 8.250 nan 0.000 0.439 43 Q N 0.384 120.089 119.800 -0.158 0.000 2.124 43 Q HA -0.022 4.319 4.340 0.001 0.000 0.202 43 Q C 1.902 178.028 176.000 0.211 0.000 0.977 43 Q CA 1.466 57.365 55.803 0.159 0.000 0.850 43 Q CB -0.153 28.879 28.738 0.489 0.000 0.901 43 Q HN 0.346 nan 8.270 nan 0.000 0.429 44 L N -0.155 121.147 121.223 0.132 0.000 2.109 44 L HA -0.093 4.248 4.340 0.001 0.000 0.207 44 L C 2.407 179.381 176.870 0.174 0.000 1.086 44 L CA 1.240 56.174 54.840 0.156 0.000 0.760 44 L CB -0.716 41.378 42.059 0.057 0.000 0.910 44 L HN 0.318 nan 8.230 nan 0.000 0.437 45 S N -0.242 115.490 115.700 0.053 0.000 2.419 45 S HA -0.123 4.348 4.470 0.001 0.000 0.233 45 S C 1.637 176.462 174.600 0.374 0.000 1.016 45 S CA 0.803 59.075 58.200 0.120 0.000 0.974 45 S CB -0.454 62.742 63.200 -0.007 0.000 0.786 45 S HN 0.269 nan 8.310 nan 0.000 0.492 46 F N 1.195 121.292 119.950 0.246 0.000 2.797 46 F HA 0.425 4.952 4.527 0.001 0.000 0.302 46 F C 0.645 176.682 175.800 0.396 0.000 1.130 46 F CA -2.371 55.800 58.000 0.285 0.000 1.387 46 F CB -1.483 37.683 39.000 0.278 0.000 1.107 46 F HN 0.180 nan 8.300 nan 0.000 0.577 47 F N 3.898 124.089 119.950 0.403 0.000 2.500 47 F HA -0.030 4.497 4.527 0.001 0.000 0.409 47 F C 0.235 176.217 175.800 0.304 0.000 0.982 47 F CA -0.381 57.783 58.000 0.273 0.000 1.163 47 F CB 0.056 39.168 39.000 0.188 0.000 0.942 47 F HN 0.122 nan 8.300 nan 0.000 0.535 48 W N 5.900 126.748 121.300 -0.754 0.000 3.029 48 W HA 0.654 5.314 4.660 0.001 0.000 0.339 48 W C -1.528 174.577 176.519 -0.690 0.000 1.198 48 W CA -1.398 55.616 57.345 -0.552 0.000 1.148 48 W CB 0.959 30.284 29.460 -0.227 0.000 1.451 48 W HN 0.362 nan 8.180 nan 0.000 0.564 49 R N 1.677 122.070 120.500 -0.178 0.000 2.337 49 R HA 0.273 4.613 4.340 0.001 0.000 0.319 49 R C -1.836 174.495 176.300 0.051 0.000 0.954 49 R CA -1.597 54.384 56.100 -0.198 0.000 0.840 49 R CB 2.093 32.330 30.300 -0.106 0.000 1.164 49 R HN 0.032 nan 8.270 nan 0.000 0.472 50 P HA -0.251 nan 4.420 nan 0.000 0.215 50 P C 0.336 177.585 177.300 -0.086 0.000 1.163 50 P CA 1.458 64.646 63.100 0.147 0.000 0.894 50 P CB 0.313 32.023 31.700 0.017 0.000 0.791 51 E N -0.386 119.608 120.200 -0.345 0.000 2.267 51 E HA -0.210 4.141 4.350 0.001 0.000 0.197 51 E C 1.851 178.374 176.600 -0.129 0.000 0.998 51 E CA 0.752 56.848 56.400 -0.507 0.000 0.830 51 E CB -0.493 28.996 29.700 -0.352 0.000 0.751 51 E HN 0.484 nan 8.360 nan 0.000 0.491 52 E N 1.323 121.508 120.200 -0.025 0.000 2.516 52 E HA -0.086 4.265 4.350 0.001 0.000 0.199 52 E C -0.187 176.466 176.600 0.088 0.000 1.069 52 E CA 0.420 56.845 56.400 0.043 0.000 0.876 52 E CB 0.263 29.997 29.700 0.055 0.000 0.843 52 E HN -0.006 nan 8.360 nan 0.000 0.530 53 V N 2.389 122.389 119.914 0.142 0.000 2.398 53 V HA 0.101 4.221 4.120 0.001 0.000 0.286 53 V C -0.272 175.952 176.094 0.216 0.000 1.026 53 V CA -0.956 61.440 62.300 0.159 0.000 0.868 53 V CB 1.453 33.367 31.823 0.151 0.000 0.982 53 V HN 0.048 nan 8.190 nan 0.000 0.443 54 D N 3.846 124.322 120.400 0.127 0.000 2.358 54 D HA 0.169 4.810 4.640 0.001 0.000 0.258 54 D C 0.642 176.972 176.300 0.051 0.000 1.223 54 D CA 0.010 54.069 54.000 0.098 0.000 0.886 54 D CB 1.553 42.390 40.800 0.062 0.000 1.120 54 D HN 0.431 nan 8.370 nan 0.000 0.482 55 V N 1.541 121.455 119.914 -0.001 0.000 3.276 55 V HA 0.108 4.229 4.120 0.001 0.000 0.319 55 V C 1.783 177.837 176.094 -0.067 0.000 1.427 55 V CA 0.486 62.743 62.300 -0.071 0.000 1.102 55 V CB -0.421 31.274 31.823 -0.214 0.000 1.020 55 V HN 0.509 nan 8.190 nan 0.000 0.456 56 S N 1.991 117.674 115.700 -0.028 0.000 2.407 56 S HA -0.259 4.212 4.470 0.001 0.000 0.235 56 S C 1.870 176.456 174.600 -0.024 0.000 1.036 56 S CA 1.877 60.066 58.200 -0.019 0.000 1.013 56 S CB -0.633 62.570 63.200 0.005 0.000 0.820 56 S HN 0.724 nan 8.310 nan 0.000 0.476 57 R N 0.486 120.972 120.500 -0.023 0.000 2.334 57 R HA 0.188 4.529 4.340 0.001 0.000 0.216 57 R C 0.788 177.062 176.300 -0.043 0.000 0.905 57 R CA 0.672 56.757 56.100 -0.024 0.000 1.064 57 R CB -0.225 30.067 30.300 -0.012 0.000 1.046 57 R HN 0.452 nan 8.270 nan 0.000 0.508 58 D N 1.101 121.463 120.400 -0.064 0.000 2.183 58 D HA -0.120 4.521 4.640 0.001 0.000 0.203 58 D C 1.857 178.098 176.300 -0.099 0.000 0.969 58 D CA 0.823 54.760 54.000 -0.104 0.000 0.842 58 D CB -0.034 40.687 40.800 -0.133 0.000 0.957 58 D HN 0.127 nan 8.370 nan 0.000 0.484 59 R N 1.172 121.629 120.500 -0.073 0.000 2.070 59 R HA -0.120 4.221 4.340 0.001 0.000 0.233 59 R C 2.352 178.655 176.300 0.004 0.000 1.137 59 R CA 1.459 57.537 56.100 -0.036 0.000 0.945 59 R CB -0.406 29.874 30.300 -0.032 0.000 0.845 59 R HN 0.334 nan 8.270 nan 0.000 0.430 60 I N -1.146 119.414 120.570 -0.016 0.000 2.286 60 I HA -0.185 3.986 4.170 0.001 0.000 0.248 60 I C 1.068 177.164 176.117 -0.034 0.000 1.115 60 I CA 1.668 62.957 61.300 -0.019 0.000 1.392 60 I CB -0.661 37.328 38.000 -0.020 0.000 1.065 60 I HN 0.032 nan 8.210 nan 0.000 0.418 61 D N 0.879 121.252 120.400 -0.045 0.000 2.104 61 D HA -0.232 4.408 4.640 0.001 0.000 0.194 61 D C 2.027 178.271 176.300 -0.093 0.000 0.994 61 D CA 1.686 55.646 54.000 -0.066 0.000 0.830 61 D CB -0.493 40.256 40.800 -0.084 0.000 0.959 61 D HN 0.582 nan 8.370 nan 0.000 0.452 62 Y N 1.216 121.367 120.300 -0.247 0.000 2.293 62 Y HA -0.155 4.396 4.550 0.001 0.000 0.291 62 Y C 2.173 177.963 175.900 -0.184 0.000 1.137 62 Y CA 1.274 59.192 58.100 -0.303 0.000 1.202 62 Y CB 0.037 38.280 38.460 -0.361 0.000 0.990 62 Y HN -0.117 nan 8.280 nan 0.000 0.537 63 Q N 0.045 119.791 119.800 -0.090 0.000 2.079 63 Q HA -0.123 4.218 4.340 0.001 0.000 0.200 63 Q C 2.465 178.359 176.000 -0.178 0.000 0.974 63 Q CA 1.469 57.194 55.803 -0.131 0.000 0.840 63 Q CB -0.680 28.035 28.738 -0.038 0.000 0.898 63 Q HN 0.590 nan 8.270 nan 0.000 0.430 64 A N 0.388 123.128 122.820 -0.134 0.000 2.119 64 A HA 0.018 4.338 4.320 0.001 0.000 0.217 64 A C 1.270 178.767 177.584 -0.146 0.000 1.153 64 A CA 0.119 52.086 52.037 -0.116 0.000 0.692 64 A CB -0.379 18.575 19.000 -0.076 0.000 0.799 64 A HN 0.227 nan 8.150 nan 0.000 0.458 65 L N 0.232 121.325 121.223 -0.216 0.000 2.479 65 L HA 0.156 4.497 4.340 0.001 0.000 0.270 65 L C -2.130 174.606 176.870 -0.223 0.000 1.236 65 L CA -1.619 53.096 54.840 -0.209 0.000 0.823 65 L CB 0.047 41.945 42.059 -0.268 0.000 1.098 65 L HN 0.082 nan 8.230 nan 0.000 0.500 66 P HA 0.102 nan 4.420 nan 0.000 0.282 66 P C 0.024 177.169 177.300 -0.260 0.000 1.249 66 P CA -0.406 62.570 63.100 -0.207 0.000 0.806 66 P CB 0.894 32.459 31.700 -0.225 0.000 0.984 67 E N 1.576 121.683 120.200 -0.156 0.000 2.147 67 E HA -0.270 4.080 4.350 0.001 0.000 0.199 67 E C 1.622 178.176 176.600 -0.077 0.000 1.005 67 E CA 1.796 58.127 56.400 -0.114 0.000 0.810 67 E CB -0.558 29.107 29.700 -0.059 0.000 0.736 67 E HN 0.586 nan 8.360 nan 0.000 0.460 68 H N -1.502 117.537 119.070 -0.051 0.000 2.512 68 H HA 0.167 4.724 4.556 0.001 0.000 0.279 68 H C 1.549 176.884 175.328 0.012 0.000 0.999 68 H CA 0.967 56.991 56.048 -0.041 0.000 1.283 68 H CB 0.039 29.755 29.762 -0.077 0.000 1.421 68 H HN 0.240 nan 8.280 nan 0.000 0.554 69 E N 1.288 121.115 120.200 -0.621 0.000 2.112 69 E HA -0.054 4.297 4.350 0.001 0.000 0.190 69 E C 2.038 178.640 176.600 0.005 0.000 0.979 69 E CA 0.260 56.521 56.400 -0.231 0.000 0.814 69 E CB 0.274 29.829 29.700 -0.241 0.000 0.762 69 E HN 0.477 nan 8.360 nan 0.000 0.460 70 K N -0.043 120.277 120.400 -0.133 0.000 2.026 70 K HA -0.205 4.116 4.320 0.001 0.000 0.208 70 K C 2.158 178.846 176.600 0.146 0.000 1.048 70 K CA 1.362 57.574 56.287 -0.125 0.000 0.929 70 K CB -0.266 32.029 32.500 -0.341 0.000 0.713 70 K HN 0.123 nan 8.250 nan 0.000 0.439 71 H N 0.912 119.980 119.070 -0.004 0.000 2.319 71 H HA -0.091 4.466 4.556 0.001 0.000 0.299 71 H C 1.848 177.169 175.328 -0.012 0.000 1.092 71 H CA 1.873 57.920 56.048 -0.002 0.000 1.302 71 H CB -0.120 29.604 29.762 -0.062 0.000 1.373 71 H HN 0.091 nan 8.280 nan 0.000 0.497 72 I N -0.871 119.708 120.570 0.016 0.000 2.202 72 I HA -0.244 3.927 4.170 0.001 0.000 0.242 72 I C 2.071 178.209 176.117 0.036 0.000 1.091 72 I CA 1.195 62.447 61.300 -0.081 0.000 1.368 72 I CB -0.337 37.619 38.000 -0.073 0.000 1.058 72 I HN 0.226 nan 8.210 nan 0.000 0.410 73 F N 1.152 121.101 119.950 -0.003 0.000 2.046 73 F HA -0.281 4.247 4.527 0.001 0.000 0.297 73 F C 2.270 178.012 175.800 -0.097 0.000 1.123 73 F CA 1.766 59.681 58.000 -0.142 0.000 1.199 73 F CB -0.308 38.461 39.000 -0.385 0.000 0.972 73 F HN -0.064 nan 8.300 nan 0.000 0.474 74 I N -0.222 120.403 120.570 0.092 0.000 2.252 74 I HA -0.242 3.929 4.170 0.001 0.000 0.245 74 I C 2.757 178.775 176.117 -0.166 0.000 1.102 74 I CA 1.780 63.061 61.300 -0.032 0.000 1.385 74 I CB -0.774 37.313 38.000 0.146 0.000 1.064 74 I HN 0.333 nan 8.210 nan 0.000 0.414 75 S N 0.270 115.867 115.700 -0.172 0.000 2.382 75 S HA -0.253 4.218 4.470 0.001 0.000 0.228 75 S C 2.049 176.751 174.600 0.170 0.000 1.027 75 S CA 1.953 60.100 58.200 -0.089 0.000 0.991 75 S CB -0.682 62.279 63.200 -0.398 0.000 0.823 75 S HN 0.621 nan 8.310 nan 0.000 0.469 76 N N 0.604 119.350 118.700 0.077 0.000 2.142 76 N HA -0.051 4.690 4.740 0.001 0.000 0.186 76 N C 1.691 177.132 175.510 -0.116 0.000 1.023 76 N CA 1.291 54.421 53.050 0.133 0.000 0.852 76 N CB -0.577 37.927 38.487 0.029 0.000 0.998 76 N HN 0.369 nan 8.380 nan 0.000 0.424 77 L N 1.201 122.211 121.223 -0.355 0.000 2.046 77 L HA -0.061 4.280 4.340 0.001 0.000 0.208 77 L C 1.822 178.463 176.870 -0.382 0.000 1.077 77 L CA 1.754 56.312 54.840 -0.470 0.000 0.747 77 L CB -0.630 41.077 42.059 -0.587 0.000 0.896 77 L HN 0.139 nan 8.230 nan 0.000 0.432 78 K N -1.981 118.291 120.400 -0.213 0.000 2.097 78 K HA -0.228 4.093 4.320 0.001 0.000 0.206 78 K C 2.131 178.654 176.600 -0.128 0.000 1.049 78 K CA 1.652 57.857 56.287 -0.137 0.000 0.933 78 K CB -0.388 32.094 32.500 -0.030 0.000 0.717 78 K HN 0.320 nan 8.250 nan 0.000 0.442 79 Y N 2.433 122.563 120.300 -0.282 0.000 2.163 79 Y HA -0.201 4.350 4.550 0.001 0.000 0.288 79 Y C 2.130 177.759 175.900 -0.453 0.000 1.136 79 Y CA 1.474 59.325 58.100 -0.414 0.000 1.147 79 Y CB -0.188 37.887 38.460 -0.642 0.000 0.987 79 Y HN 0.076 nan 8.280 nan 0.000 0.509 80 Q N -0.914 118.584 119.800 -0.504 0.000 2.096 80 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 80 Q C 2.072 177.734 176.000 -0.563 0.000 0.982 80 Q CA 2.400 57.834 55.803 -0.616 0.000 0.850 80 Q CB -0.484 27.981 28.738 -0.456 0.000 0.901 80 Q HN 0.412 nan 8.270 nan 0.000 0.422 81 T N 1.627 115.774 114.554 -0.678 0.000 2.746 81 T HA -0.153 4.197 4.350 0.001 0.000 0.267 81 T C 1.803 176.433 174.700 -0.117 0.000 1.039 81 T CA 1.200 63.088 62.100 -0.353 0.000 1.142 81 T CB -0.276 68.466 68.868 -0.208 0.000 0.866 81 T HN 0.189 nan 8.240 nan 0.000 0.444 82 L N 0.858 121.960 121.223 -0.202 0.000 1.994 82 L HA 0.024 4.365 4.340 0.001 0.000 0.208 82 L C 2.227 178.985 176.870 -0.186 0.000 1.071 82 L CA 1.579 56.324 54.840 -0.158 0.000 0.745 82 L CB -0.595 41.360 42.059 -0.173 0.000 0.892 82 L HN 0.212 nan 8.230 nan 0.000 0.431 83 L N -0.416 120.582 121.223 -0.374 0.000 2.042 83 L HA -0.247 4.093 4.340 0.001 0.000 0.210 83 L C 2.227 179.124 176.870 0.046 0.000 1.076 83 L CA 1.509 56.179 54.840 -0.283 0.000 0.749 83 L CB -0.891 40.777 42.059 -0.652 0.000 0.893 83 L HN 0.342 nan 8.230 nan 0.000 0.432 84 D N -0.733 119.789 120.400 0.203 0.000 2.219 84 D HA -0.109 4.532 4.640 0.001 0.000 0.205 84 D C 2.385 178.772 176.300 0.145 0.000 0.970 84 D CA 0.840 55.036 54.000 0.326 0.000 0.851 84 D CB 0.154 41.304 40.800 0.584 0.000 0.943 84 D HN 0.147 nan 8.370 nan 0.000 0.488 85 S N 0.203 115.952 115.700 0.082 0.000 2.356 85 S HA -0.076 4.395 4.470 0.001 0.000 0.223 85 S C 2.137 176.719 174.600 -0.030 0.000 1.032 85 S CA 0.516 58.727 58.200 0.017 0.000 1.005 85 S CB 0.010 63.211 63.200 0.001 0.000 0.867 85 S HN 0.276 nan 8.310 nan 0.000 0.449 86 I N 1.333 121.889 120.570 -0.023 0.000 2.202 86 I HA -0.157 4.014 4.170 0.001 0.000 0.242 86 I C 2.467 178.526 176.117 -0.097 0.000 1.091 86 I CA 0.985 62.254 61.300 -0.051 0.000 1.368 86 I CB -0.273 37.734 38.000 0.012 0.000 1.058 86 I HN 0.234 nan 8.210 nan 0.000 0.410 87 Q N 0.507 120.294 119.800 -0.021 0.000 2.369 87 Q HA -0.048 4.293 4.340 0.001 0.000 0.206 87 Q C 2.224 178.099 176.000 -0.209 0.000 0.963 87 Q CA 1.255 57.011 55.803 -0.078 0.000 0.894 87 Q CB -0.383 28.415 28.738 0.099 0.000 0.965 87 Q HN 0.594 nan 8.270 nan 0.000 0.475 88 G N 1.823 110.538 108.800 -0.143 0.000 2.408 88 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 88 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 88 G C 1.591 176.354 174.900 -0.228 0.000 1.150 88 G CA 0.860 45.852 45.100 -0.180 0.000 0.776 88 G HN 0.420 nan 8.290 nan 0.000 0.542 89 R N -0.360 120.002 120.500 -0.231 0.000 2.123 89 R HA 0.222 4.563 4.340 0.001 0.000 0.209 89 R C 2.410 178.495 176.300 -0.358 0.000 1.078 89 R CA 1.136 57.084 56.100 -0.253 0.000 1.028 89 R CB -0.606 29.574 30.300 -0.199 0.000 0.939 89 R HN 0.139 nan 8.270 nan 0.000 0.463 90 S N 2.329 117.734 115.700 -0.492 0.000 2.365 90 S HA -0.068 4.402 4.470 0.001 0.000 0.225 90 S C -0.997 173.210 174.600 -0.655 0.000 1.039 90 S CA 1.599 59.323 58.200 -0.794 0.000 1.033 90 S CB -1.034 61.168 63.200 -1.663 0.000 0.887 90 S HN 0.318 nan 8.310 nan 0.000 0.447 91 P HA -0.026 nan 4.420 nan 0.000 0.217 91 P C 1.075 178.175 177.300 -0.333 0.000 1.150 91 P CA 0.953 63.762 63.100 -0.484 0.000 0.832 91 P CB -0.119 30.999 31.700 -0.970 0.000 0.787 92 N N -0.594 117.905 118.700 -0.335 0.000 2.039 92 N HA -0.096 4.645 4.740 0.001 0.000 0.193 92 N C 1.814 177.216 175.510 -0.180 0.000 1.044 92 N CA 1.121 54.039 53.050 -0.220 0.000 0.847 92 N CB -1.236 37.134 38.487 -0.196 0.000 1.030 92 N HN -0.060 nan 8.380 nan 0.000 0.422 93 V N 1.387 121.175 119.914 -0.209 0.000 2.407 93 V HA -0.163 3.958 4.120 0.001 0.000 0.248 93 V C 2.251 178.263 176.094 -0.137 0.000 1.055 93 V CA 1.882 64.079 62.300 -0.173 0.000 1.049 93 V CB -0.805 30.904 31.823 -0.190 0.000 0.662 93 V HN 0.331 nan 8.190 nan 0.000 0.455 94 A N -0.860 121.868 122.820 -0.153 0.000 1.943 94 A HA 0.134 4.455 4.320 0.001 0.000 0.213 94 A C 2.079 179.663 177.584 -0.001 0.000 1.181 94 A CA 0.983 52.995 52.037 -0.041 0.000 0.653 94 A CB -0.131 18.907 19.000 0.064 0.000 0.833 94 A HN 0.478 nan 8.150 nan 0.000 0.451 95 L N -1.083 120.132 121.223 -0.012 0.000 2.316 95 L HA 0.161 4.502 4.340 0.001 0.000 0.207 95 L C 2.270 179.176 176.870 0.061 0.000 1.070 95 L CA 0.138 55.019 54.840 0.068 0.000 0.820 95 L CB -0.495 41.646 42.059 0.137 0.000 0.992 95 L HN 0.248 nan 8.230 nan 0.000 0.466 96 L N 0.866 122.083 121.223 -0.010 0.000 2.051 96 L HA -0.196 4.145 4.340 0.001 0.000 0.214 96 L C -0.266 176.605 176.870 0.002 0.000 1.076 96 L CA 1.753 56.587 54.840 -0.009 0.000 0.758 96 L CB -1.429 40.601 42.059 -0.048 0.000 0.890 96 L HN 0.245 nan 8.230 nan 0.000 0.433 97 P HA -0.098 nan 4.420 nan 0.000 0.230 97 P C 1.271 178.693 177.300 0.203 0.000 1.158 97 P CA 1.177 64.193 63.100 -0.139 0.000 0.769 97 P CB 0.163 31.791 31.700 -0.120 0.000 0.807 98 L N -2.510 118.802 121.223 0.147 0.000 2.766 98 L HA 0.241 4.582 4.340 0.001 0.000 0.242 98 L C 0.768 177.693 176.870 0.092 0.000 1.136 98 L CA -0.292 54.606 54.840 0.096 0.000 0.933 98 L CB 0.149 42.087 42.059 -0.202 0.000 1.241 98 L HN -0.145 nan 8.230 nan 0.000 0.522 99 I N 0.204 120.825 120.570 0.084 0.000 2.474 99 I HA 0.001 4.172 4.170 0.001 0.000 0.287 99 I C 0.936 177.032 176.117 -0.035 0.000 1.048 99 I CA 0.379 61.629 61.300 -0.084 0.000 1.383 99 I CB 1.428 39.363 38.000 -0.107 0.000 1.412 99 I HN 0.092 nan 8.210 nan 0.000 0.531 100 S N 5.808 121.450 115.700 -0.097 0.000 2.701 100 S HA 0.363 4.834 4.470 0.001 0.000 0.242 100 S C 0.088 174.653 174.600 -0.058 0.000 1.025 100 S CA -0.490 57.691 58.200 -0.031 0.000 1.016 100 S CB -0.338 62.884 63.200 0.036 0.000 0.977 100 S HN 0.558 nan 8.310 nan 0.000 0.546 101 I N -2.062 118.450 120.570 -0.096 0.000 2.545 101 I HA 0.545 4.715 4.170 0.001 0.000 0.292 101 I C -2.544 173.536 176.117 -0.062 0.000 1.040 101 I CA -2.926 58.331 61.300 -0.073 0.000 1.068 101 I CB 2.268 40.238 38.000 -0.050 0.000 1.251 101 I HN -0.290 nan 8.210 nan 0.000 0.424 102 P HA -0.196 nan 4.420 nan 0.000 0.217 102 P C 1.179 178.520 177.300 0.068 0.000 1.150 102 P CA 1.489 64.568 63.100 -0.034 0.000 0.832 102 P CB -0.008 31.614 31.700 -0.130 0.000 0.787 103 E N 0.118 120.381 120.200 0.105 0.000 2.106 103 E HA -0.158 4.193 4.350 0.001 0.000 0.192 103 E C 2.012 178.739 176.600 0.213 0.000 0.984 103 E CA 0.958 57.505 56.400 0.244 0.000 0.806 103 E CB -1.265 28.602 29.700 0.277 0.000 0.750 103 E HN 0.169 nan 8.360 nan 0.000 0.458 104 L N 1.680 122.902 121.223 -0.002 0.000 2.109 104 L HA -0.034 4.306 4.340 0.001 0.000 0.207 104 L C 2.466 179.325 176.870 -0.019 0.000 1.086 104 L CA 1.894 56.605 54.840 -0.215 0.000 0.760 104 L CB -0.520 41.223 42.059 -0.527 0.000 0.910 104 L HN 0.160 nan 8.230 nan 0.000 0.437 105 E N -1.103 119.095 120.200 -0.003 0.000 2.038 105 E HA -0.233 4.118 4.350 0.001 0.000 0.195 105 E C 1.794 178.446 176.600 0.087 0.000 1.000 105 E CA 2.031 58.449 56.400 0.030 0.000 0.803 105 E CB -0.090 29.627 29.700 0.028 0.000 0.750 105 E HN 0.511 nan 8.360 nan 0.000 0.448 106 T N 0.903 115.559 114.554 0.171 0.000 2.867 106 T HA -0.156 4.195 4.350 0.001 0.000 0.268 106 T C 1.181 176.011 174.700 0.216 0.000 1.057 106 T CA 1.016 63.234 62.100 0.198 0.000 1.136 106 T CB -0.400 68.664 68.868 0.327 0.000 0.874 106 T HN 0.458 nan 8.240 nan 0.000 0.466 107 W N 1.798 123.178 121.300 0.133 0.000 2.355 107 W HA -0.175 4.486 4.660 0.002 0.000 0.309 107 W C 1.651 178.323 176.519 0.255 0.000 1.206 107 W CA 0.550 58.006 57.345 0.185 0.000 1.284 107 W CB -0.497 29.088 29.460 0.209 0.000 1.145 107 W HN 0.025 nan 8.180 nan 0.000 0.502 108 V N 1.947 121.772 119.914 -0.148 0.000 2.332 108 V HA -0.327 3.794 4.120 0.001 0.000 0.248 108 V C 2.310 178.255 176.094 -0.249 0.000 1.055 108 V CA 2.466 64.652 62.300 -0.191 0.000 1.038 108 V CB -0.929 30.870 31.823 -0.041 0.000 0.651 108 V HN 0.203 nan 8.190 nan 0.000 0.450 109 E N -0.418 119.702 120.200 -0.133 0.000 2.150 109 E HA -0.156 4.195 4.350 0.001 0.000 0.193 109 E C 2.236 178.793 176.600 -0.072 0.000 0.985 109 E CA 1.650 57.987 56.400 -0.105 0.000 0.814 109 E CB -0.240 29.435 29.700 -0.043 0.000 0.752 109 E HN 0.609 nan 8.360 nan 0.000 0.466 110 T N 0.697 115.210 114.554 -0.069 0.000 2.809 110 T HA -0.136 4.215 4.350 0.001 0.000 0.260 110 T C 1.248 175.938 174.700 -0.017 0.000 1.039 110 T CA 0.863 62.984 62.100 0.036 0.000 1.141 110 T CB -0.308 68.639 68.868 0.132 0.000 0.869 110 T HN 0.345 nan 8.240 nan 0.000 0.437 111 W N 2.885 123.775 121.300 -0.683 0.000 2.317 111 W HA -0.102 4.559 4.660 0.002 0.000 0.318 111 W C 2.537 178.750 176.519 -0.510 0.000 1.227 111 W CA 1.071 57.909 57.345 -0.845 0.000 1.269 111 W CB -1.196 27.474 29.460 -1.317 0.000 1.155 111 W HN 0.256 nan 8.180 nan 0.000 0.484 112 A N -0.165 122.381 122.820 -0.458 0.000 1.933 112 A HA -0.191 4.129 4.320 0.001 0.000 0.218 112 A C 2.073 179.531 177.584 -0.211 0.000 1.175 112 A CA 1.667 53.430 52.037 -0.456 0.000 0.628 112 A CB -1.540 17.219 19.000 -0.403 0.000 0.814 112 A HN 0.434 nan 8.150 nan 0.000 0.444 113 F N 2.103 121.927 119.950 -0.209 0.000 2.134 113 F HA -0.176 4.352 4.527 0.001 0.000 0.299 113 F C 2.671 178.394 175.800 -0.128 0.000 1.097 113 F CA 1.888 59.805 58.000 -0.138 0.000 1.264 113 F CB -0.585 38.365 39.000 -0.085 0.000 1.001 113 F HN 0.307 nan 8.300 nan 0.000 0.479 114 S N -0.125 115.420 115.700 -0.258 0.000 2.419 114 S HA -0.187 4.283 4.470 0.001 0.000 0.233 114 S C 1.731 175.966 174.600 -0.609 0.000 1.016 114 S CA 1.260 59.238 58.200 -0.370 0.000 0.974 114 S CB -0.734 62.525 63.200 0.097 0.000 0.786 114 S HN 0.583 nan 8.310 nan 0.000 0.492 115 E N 1.558 121.483 120.200 -0.459 0.000 2.204 115 E HA -0.088 4.263 4.350 0.001 0.000 0.194 115 E C 2.416 178.819 176.600 -0.328 0.000 0.989 115 E CA 1.558 57.690 56.400 -0.447 0.000 0.824 115 E CB -0.828 28.746 29.700 -0.210 0.000 0.756 115 E HN 0.946 nan 8.360 nan 0.000 0.477 116 T N -0.313 114.029 114.554 -0.353 0.000 2.915 116 T HA -0.061 4.290 4.350 0.001 0.000 0.269 116 T C 1.916 176.429 174.700 -0.311 0.000 1.071 116 T CA 0.383 62.325 62.100 -0.263 0.000 1.132 116 T CB -0.057 68.680 68.868 -0.218 0.000 0.878 116 T HN -0.061 nan 8.240 nan 0.000 0.479 117 I N 1.795 122.056 120.570 -0.514 0.000 2.353 117 I HA -0.044 4.127 4.170 0.001 0.000 0.248 117 I C 2.418 178.338 176.117 -0.328 0.000 1.119 117 I CA 0.977 61.963 61.300 -0.523 0.000 1.417 117 I CB -1.527 36.000 38.000 -0.788 0.000 1.078 117 I HN 0.469 nan 8.210 nan 0.000 0.421 118 H N 0.087 118.984 119.070 -0.288 0.000 2.319 118 H HA -0.123 4.433 4.556 0.001 0.000 0.299 118 H C 2.452 177.605 175.328 -0.291 0.000 1.092 118 H CA 1.420 57.330 56.048 -0.229 0.000 1.302 118 H CB 0.143 29.898 29.762 -0.011 0.000 1.373 118 H HN 0.231 nan 8.280 nan 0.000 0.497 119 S N 0.519 116.266 115.700 0.078 0.000 2.382 119 S HA -0.125 4.346 4.470 0.001 0.000 0.228 119 S C 2.077 176.737 174.600 0.101 0.000 1.027 119 S CA 0.905 59.220 58.200 0.192 0.000 0.991 119 S CB -0.032 63.243 63.200 0.125 0.000 0.823 119 S HN 0.404 nan 8.310 nan 0.000 0.469 120 R N 1.565 122.049 120.500 -0.027 0.000 2.096 120 R HA -0.049 4.291 4.340 0.001 0.000 0.235 120 R C 2.713 179.025 176.300 0.020 0.000 1.127 120 R CA 1.549 57.639 56.100 -0.015 0.000 0.968 120 R CB -1.061 29.179 30.300 -0.100 0.000 0.861 120 R HN 0.607 nan 8.270 nan 0.000 0.440 121 S N 1.043 116.695 115.700 -0.081 0.000 2.383 121 S HA -0.147 4.324 4.470 0.001 0.000 0.229 121 S C 1.915 176.534 174.600 0.033 0.000 1.030 121 S CA 1.027 59.217 58.200 -0.018 0.000 1.002 121 S CB -0.492 62.703 63.200 -0.008 0.000 0.829 121 S HN 0.157 nan 8.310 nan 0.000 0.467 122 F N 2.461 122.533 119.950 0.203 0.000 2.171 122 F HA 0.038 4.566 4.527 0.001 0.000 0.300 122 F C 2.923 178.846 175.800 0.204 0.000 1.090 122 F CA 1.003 59.108 58.000 0.174 0.000 1.293 122 F CB -1.612 37.492 39.000 0.173 0.000 1.013 122 F HN 0.210 nan 8.300 nan 0.000 0.486 123 T N -1.822 112.983 114.554 0.418 0.000 2.821 123 T HA -0.217 4.134 4.350 0.001 0.000 0.267 123 T C 1.817 176.699 174.700 0.304 0.000 1.046 123 T CA 1.641 63.991 62.100 0.417 0.000 1.139 123 T CB -0.397 68.660 68.868 0.314 0.000 0.871 123 T HN 0.270 nan 8.240 nan 0.000 0.454 124 H N 0.961 120.117 119.070 0.142 0.000 2.353 124 H HA 0.048 4.604 4.556 0.001 0.000 0.300 124 H C 1.942 177.326 175.328 0.093 0.000 1.090 124 H CA 1.380 57.487 56.048 0.098 0.000 1.327 124 H CB -0.544 29.263 29.762 0.075 0.000 1.383 124 H HN 0.347 nan 8.280 nan 0.000 0.508 125 I N -0.466 120.136 120.570 0.054 0.000 2.110 125 I HA -0.237 3.934 4.170 0.001 0.000 0.236 125 I C 2.388 178.481 176.117 -0.040 0.000 1.068 125 I CA 1.358 62.639 61.300 -0.031 0.000 1.333 125 I CB -0.313 37.762 38.000 0.124 0.000 1.054 125 I HN 0.191 nan 8.210 nan 0.000 0.402 126 I N 0.289 120.864 120.570 0.009 0.000 2.145 126 I HA -0.370 3.801 4.170 0.001 0.000 0.244 126 I C 2.653 178.721 176.117 -0.081 0.000 1.075 126 I CA 1.494 62.736 61.300 -0.098 0.000 1.332 126 I CB -0.448 37.411 38.000 -0.233 0.000 1.033 126 I HN 0.176 nan 8.210 nan 0.000 0.410 127 R N 0.492 120.997 120.500 0.008 0.000 2.200 127 R HA -0.108 4.232 4.340 0.001 0.000 0.234 127 R C 1.192 177.481 176.300 -0.017 0.000 1.127 127 R CA 0.980 57.099 56.100 0.031 0.000 0.989 127 R CB -0.455 29.907 30.300 0.103 0.000 0.869 127 R HN 0.507 nan 8.270 nan 0.000 0.459 128 N N 0.327 118.985 118.700 -0.070 0.000 2.236 128 N HA 0.048 4.789 4.740 0.001 0.000 0.196 128 N C 1.344 176.790 175.510 -0.107 0.000 1.114 128 N CA 0.320 53.316 53.050 -0.090 0.000 0.859 128 N CB 0.763 39.153 38.487 -0.163 0.000 0.982 128 N HN 0.369 nan 8.380 nan 0.000 0.493 129 I N -3.141 117.344 120.570 -0.141 0.000 4.592 129 I HA 0.240 4.411 4.170 0.001 0.000 0.329 129 I C 0.396 176.402 176.117 -0.185 0.000 1.309 129 I CA -0.346 60.834 61.300 -0.199 0.000 1.243 129 I CB 0.530 38.305 38.000 -0.375 0.000 1.241 129 I HN -0.252 nan 8.210 nan 0.000 0.434 130 V N -1.159 118.668 119.914 -0.146 0.000 3.103 130 V HA 0.517 4.638 4.120 0.001 0.000 0.318 130 V C 0.315 176.389 176.094 -0.034 0.000 1.114 130 V CA -0.372 61.877 62.300 -0.085 0.000 1.020 130 V CB 1.635 33.393 31.823 -0.108 0.000 1.085 130 V HN 0.226 nan 8.190 nan 0.000 0.446 131 N N 0.023 118.719 118.700 -0.007 0.000 2.290 131 N HA 0.039 4.779 4.740 0.001 0.000 0.179 131 N C -0.369 175.147 175.510 0.009 0.000 1.016 131 N CA 1.109 54.162 53.050 0.006 0.000 0.871 131 N CB 0.250 38.746 38.487 0.015 0.000 0.987 131 N HN 0.911 nan 8.380 nan 0.000 0.431 132 D N -0.368 120.035 120.400 0.005 0.000 2.375 132 D HA 0.227 4.868 4.640 0.001 0.000 0.259 132 D C -2.134 174.166 176.300 0.000 0.000 1.235 132 D CA -2.222 51.788 54.000 0.017 0.000 0.924 132 D CB 1.391 42.207 40.800 0.026 0.000 1.143 132 D HN -0.133 nan 8.370 nan 0.000 0.529 133 P HA -0.149 nan 4.420 nan 0.000 0.218 133 P C 1.402 178.688 177.300 -0.023 0.000 1.146 133 P CA 0.753 63.806 63.100 -0.079 0.000 0.820 133 P CB 0.355 32.096 31.700 0.068 0.000 0.778 134 S N -1.127 114.640 115.700 0.112 0.000 2.402 134 S HA -0.124 4.346 4.470 0.001 0.000 0.233 134 S C 1.839 176.494 174.600 0.092 0.000 1.030 134 S CA 1.015 59.312 58.200 0.161 0.000 1.003 134 S CB -0.895 62.377 63.200 0.121 0.000 0.813 134 S HN -0.053 nan 8.310 nan 0.000 0.477 135 V N 0.954 120.885 119.914 0.028 0.000 2.295 135 V HA -0.139 3.982 4.120 0.001 0.000 0.246 135 V C 2.283 178.370 176.094 -0.012 0.000 1.049 135 V CA 1.617 63.927 62.300 0.016 0.000 1.024 135 V CB -0.737 31.093 31.823 0.011 0.000 0.648 135 V HN 0.359 nan 8.190 nan 0.000 0.447 136 V N -0.609 119.242 119.914 -0.106 0.000 2.287 136 V HA -0.255 3.865 4.120 0.001 0.000 0.248 136 V C 2.263 178.282 176.094 -0.124 0.000 1.053 136 V CA 2.166 64.355 62.300 -0.185 0.000 1.027 136 V CB -0.850 30.744 31.823 -0.381 0.000 0.646 136 V HN 0.403 nan 8.190 nan 0.000 0.447 137 F N 0.845 120.801 119.950 0.011 0.000 2.095 137 F HA -0.155 4.373 4.527 0.001 0.000 0.298 137 F C 2.394 178.200 175.800 0.011 0.000 1.104 137 F CA 1.461 59.466 58.000 0.010 0.000 1.232 137 F CB -0.982 38.027 39.000 0.015 0.000 0.987 137 F HN 0.231 nan 8.300 nan 0.000 0.475 138 D N -0.181 120.333 120.400 0.191 0.000 2.117 138 D HA -0.187 4.453 4.640 0.001 0.000 0.197 138 D C 1.971 178.322 176.300 0.086 0.000 0.987 138 D CA 1.356 55.426 54.000 0.116 0.000 0.829 138 D CB -0.500 40.352 40.800 0.087 0.000 0.961 138 D HN 0.235 nan 8.370 nan 0.000 0.460 139 D N 0.555 120.999 120.400 0.072 0.000 2.182 139 D HA -0.095 4.546 4.640 0.001 0.000 0.201 139 D C 2.277 178.616 176.300 0.065 0.000 0.986 139 D CA 0.255 54.291 54.000 0.061 0.000 0.847 139 D CB -0.065 40.764 40.800 0.048 0.000 0.942 139 D HN 0.251 nan 8.370 nan 0.000 0.467 140 I N 0.002 120.616 120.570 0.073 0.000 2.208 140 I HA -0.268 3.903 4.170 0.001 0.000 0.245 140 I C 2.466 178.617 176.117 0.056 0.000 1.097 140 I CA 0.574 61.914 61.300 0.066 0.000 1.363 140 I CB -0.147 37.904 38.000 0.085 0.000 1.051 140 I HN -0.080 nan 8.210 nan 0.000 0.413 141 V N 0.593 120.542 119.914 0.059 0.000 2.307 141 V HA -0.231 3.890 4.120 0.001 0.000 0.245 141 V C 2.365 178.481 176.094 0.037 0.000 1.045 141 V CA 2.513 64.838 62.300 0.041 0.000 1.024 141 V CB -0.972 30.874 31.823 0.038 0.000 0.651 141 V HN 0.632 nan 8.190 nan 0.000 0.449 142 T N -3.154 111.426 114.554 0.042 0.000 3.040 142 T HA 0.081 4.432 4.350 0.001 0.000 0.250 142 T C 0.911 175.637 174.700 0.043 0.000 1.058 142 T CA -0.194 61.928 62.100 0.037 0.000 0.988 142 T CB -0.421 68.469 68.868 0.036 0.000 0.993 142 T HN 0.333 nan 8.240 nan 0.000 0.519 143 N N 2.558 121.291 118.700 0.056 0.000 2.386 143 N HA -0.052 4.689 4.740 0.001 0.000 0.273 143 N C 0.782 176.325 175.510 0.056 0.000 1.331 143 N CA 0.343 53.435 53.050 0.069 0.000 0.891 143 N CB 0.637 39.181 38.487 0.096 0.000 1.139 143 N HN 0.478 nan 8.380 nan 0.000 0.487 144 E N 2.182 122.403 120.200 0.034 0.000 2.171 144 E HA -0.230 4.120 4.350 0.001 0.000 0.197 144 E C 1.226 177.817 176.600 -0.015 0.000 0.997 144 E CA 1.217 57.618 56.400 0.002 0.000 0.810 144 E CB 0.246 29.935 29.700 -0.018 0.000 0.738 144 E HN 0.626 nan 8.360 nan 0.000 0.467 145 Q N -0.139 119.654 119.800 -0.012 0.000 2.079 145 Q HA -0.099 4.242 4.340 0.001 0.000 0.200 145 Q C 2.185 178.269 176.000 0.141 0.000 0.974 145 Q CA 0.896 56.702 55.803 0.005 0.000 0.840 145 Q CB -0.019 28.733 28.738 0.023 0.000 0.898 145 Q HN 0.380 nan 8.270 nan 0.000 0.430 146 I N 0.765 121.423 120.570 0.146 0.000 2.500 146 I HA -0.160 4.010 4.170 0.001 0.000 0.252 146 I C 2.042 178.175 176.117 0.026 0.000 1.142 146 I CA 0.872 62.200 61.300 0.046 0.000 1.451 146 I CB -0.911 37.137 38.000 0.079 0.000 1.093 146 I HN 0.273 nan 8.210 nan 0.000 0.430 147 Q N 0.909 120.728 119.800 0.032 0.000 2.226 147 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 147 Q C 2.046 178.051 176.000 0.010 0.000 0.975 147 Q CA 1.226 57.041 55.803 0.020 0.000 0.866 147 Q CB -0.035 28.712 28.738 0.016 0.000 0.915 147 Q HN 0.465 nan 8.270 nan 0.000 0.440 148 K N 0.871 121.274 120.400 0.005 0.000 1.980 148 K HA -0.095 4.226 4.320 0.001 0.000 0.208 148 K C 2.148 178.740 176.600 -0.013 0.000 1.043 148 K CA 0.878 57.164 56.287 -0.002 0.000 0.938 148 K CB -0.032 32.463 32.500 -0.009 0.000 0.724 148 K HN -0.026 nan 8.250 nan 0.000 0.438 149 R N 0.233 120.700 120.500 -0.055 0.000 2.105 149 R HA -0.115 4.226 4.340 0.001 0.000 0.239 149 R C 1.486 177.733 176.300 -0.088 0.000 1.135 149 R CA 1.751 57.739 56.100 -0.186 0.000 0.967 149 R CB -0.155 29.741 30.300 -0.673 0.000 0.861 149 R HN 0.216 nan 8.270 nan 0.000 0.442 150 A N 0.536 123.370 122.820 0.024 0.000 2.345 150 A HA 0.088 4.409 4.320 0.001 0.000 0.225 150 A C 0.096 177.704 177.584 0.039 0.000 1.243 150 A CA -0.366 51.729 52.037 0.096 0.000 0.875 150 A CB -0.046 19.030 19.000 0.126 0.000 0.929 150 A HN 0.302 nan 8.150 nan 0.000 0.502 151 E N 0.069 120.282 120.200 0.022 0.000 2.502 151 E HA 0.207 4.557 4.350 0.001 0.000 0.261 151 E C 1.182 177.796 176.600 0.024 0.000 0.974 151 E CA 1.330 57.739 56.400 0.015 0.000 0.936 151 E CB 0.245 29.948 29.700 0.005 0.000 0.926 151 E HN 0.785 nan 8.360 nan 0.000 0.459 152 G N 4.053 112.858 108.800 0.008 0.000 2.159 152 G HA2 -0.267 3.693 3.960 0.001 0.000 0.256 152 G HA3 -0.267 3.693 3.960 0.001 0.000 0.256 152 G C 0.896 175.850 174.900 0.091 0.000 0.977 152 G CA 0.410 45.506 45.100 -0.007 0.000 0.652 152 G HN 0.575 nan 8.290 nan 0.000 0.531 153 I N 1.328 121.946 120.570 0.081 0.000 2.270 153 I HA -0.099 4.072 4.170 0.001 0.000 0.239 153 I C 2.993 179.185 176.117 0.125 0.000 1.080 153 I CA 1.755 63.111 61.300 0.094 0.000 1.383 153 I CB -0.507 37.524 38.000 0.051 0.000 1.097 153 I HN 0.386 nan 8.210 nan 0.000 0.420 154 S N 0.448 116.221 115.700 0.121 0.000 2.383 154 S HA -0.224 4.247 4.470 0.001 0.000 0.229 154 S C 2.161 176.830 174.600 0.115 0.000 1.030 154 S CA 1.588 59.881 58.200 0.154 0.000 1.002 154 S CB -0.841 62.409 63.200 0.084 0.000 0.829 154 S HN 0.530 nan 8.310 nan 0.000 0.467 155 S N 0.225 115.938 115.700 0.022 0.000 2.423 155 S HA -0.090 4.381 4.470 0.001 0.000 0.231 155 S C 1.698 176.249 174.600 -0.081 0.000 1.014 155 S CA 0.642 58.809 58.200 -0.055 0.000 0.965 155 S CB -0.846 62.275 63.200 -0.132 0.000 0.785 155 S HN 0.591 nan 8.310 nan 0.000 0.495 156 Y N 0.251 120.522 120.300 -0.049 0.000 2.263 156 Y HA 0.061 4.612 4.550 0.001 0.000 0.292 156 Y C 2.256 178.128 175.900 -0.047 0.000 1.130 156 Y CA 1.254 59.295 58.100 -0.097 0.000 1.179 156 Y CB -0.694 37.637 38.460 -0.215 0.000 0.998 156 Y HN 0.245 nan 8.280 nan 0.000 0.532 157 Y N 0.539 120.909 120.300 0.117 0.000 2.114 157 Y HA -0.244 4.307 4.550 0.001 0.000 0.284 157 Y C 2.212 178.124 175.900 0.019 0.000 1.143 157 Y CA 1.401 59.526 58.100 0.041 0.000 1.135 157 Y CB -0.860 37.604 38.460 0.007 0.000 0.980 157 Y HN 0.117 nan 8.280 nan 0.000 0.499 158 D N -0.028 120.487 120.400 0.191 0.000 2.116 158 D HA -0.183 4.458 4.640 0.001 0.000 0.193 158 D C 1.929 178.274 176.300 0.074 0.000 0.998 158 D CA 1.788 55.843 54.000 0.091 0.000 0.836 158 D CB -0.368 40.464 40.800 0.053 0.000 0.951 158 D HN 0.516 nan 8.370 nan 0.000 0.449 159 E N -0.146 120.090 120.200 0.061 0.000 2.152 159 E HA -0.103 4.248 4.350 0.001 0.000 0.192 159 E C 2.117 178.766 176.600 0.082 0.000 0.983 159 E CA 0.172 56.604 56.400 0.055 0.000 0.818 159 E CB -0.055 29.654 29.700 0.014 0.000 0.758 159 E HN 0.153 nan 8.360 nan 0.000 0.467 160 L N 1.144 122.426 121.223 0.099 0.000 2.093 160 L HA -0.092 4.249 4.340 0.001 0.000 0.208 160 L C 2.021 178.952 176.870 0.101 0.000 1.085 160 L CA 1.396 56.295 54.840 0.099 0.000 0.755 160 L CB -0.169 41.953 42.059 0.105 0.000 0.904 160 L HN 0.060 nan 8.230 nan 0.000 0.435 161 I N -0.251 120.377 120.570 0.097 0.000 2.179 161 I HA -0.298 3.873 4.170 0.001 0.000 0.242 161 I C 2.578 178.742 176.117 0.079 0.000 1.088 161 I CA 1.765 63.108 61.300 0.072 0.000 1.357 161 I CB -0.332 37.693 38.000 0.043 0.000 1.051 161 I HN 0.472 nan 8.210 nan 0.000 0.409 162 E N 0.994 121.247 120.200 0.089 0.000 2.038 162 E HA -0.277 4.074 4.350 0.001 0.000 0.195 162 E C 2.397 179.126 176.600 0.214 0.000 1.000 162 E CA 1.430 57.899 56.400 0.115 0.000 0.803 162 E CB -0.080 29.698 29.700 0.129 0.000 0.750 162 E HN 0.366 nan 8.360 nan 0.000 0.448 163 M N 0.170 119.898 119.600 0.213 0.000 2.159 163 M HA -0.141 4.340 4.480 0.001 0.000 0.263 163 M C 2.172 178.623 176.300 0.252 0.000 1.063 163 M CA 1.499 56.944 55.300 0.241 0.000 1.110 163 M CB -0.054 32.623 32.600 0.128 0.000 1.374 163 M HN 0.181 nan 8.290 nan 0.000 0.411 164 T N -0.274 114.396 114.554 0.194 0.000 2.821 164 T HA -0.083 4.268 4.350 0.001 0.000 0.267 164 T C 1.884 176.709 174.700 0.208 0.000 1.046 164 T CA 1.556 63.785 62.100 0.213 0.000 1.139 164 T CB -0.049 68.912 68.868 0.155 0.000 0.871 164 T HN 0.369 nan 8.240 nan 0.000 0.454 165 S N 0.263 116.055 115.700 0.153 0.000 2.356 165 S HA -0.088 4.383 4.470 0.001 0.000 0.223 165 S C 1.765 176.398 174.600 0.055 0.000 1.032 165 S CA 1.124 59.369 58.200 0.076 0.000 1.005 165 S CB -0.452 62.709 63.200 -0.065 0.000 0.867 165 S HN 0.508 nan 8.310 nan 0.000 0.449 166 Y N -0.101 120.267 120.300 0.112 0.000 2.181 166 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 166 Y C 2.154 178.134 175.900 0.133 0.000 1.146 166 Y CA 1.321 59.474 58.100 0.089 0.000 1.164 166 Y CB -0.611 37.901 38.460 0.088 0.000 0.982 166 Y HN 0.441 nan 8.280 nan 0.000 0.515 167 W N 0.386 121.776 121.300 0.149 0.000 2.355 167 W HA -0.218 4.442 4.660 0.001 0.000 0.309 167 W C 2.260 178.825 176.519 0.077 0.000 1.206 167 W CA 2.435 59.821 57.345 0.069 0.000 1.284 167 W CB -0.913 28.548 29.460 0.002 0.000 1.145 167 W HN 0.196 nan 8.180 nan 0.000 0.502 168 H N -0.609 118.473 119.070 0.020 0.000 2.423 168 H HA -0.121 4.436 4.556 0.001 0.000 0.297 168 H C 2.225 177.475 175.328 -0.130 0.000 1.075 168 H CA 1.799 57.731 56.048 -0.193 0.000 1.342 168 H CB -0.154 29.591 29.762 -0.029 0.000 1.395 168 H HN 0.172 nan 8.280 nan 0.000 0.530 169 L N -0.529 120.731 121.223 0.061 0.000 2.049 169 L HA -0.109 4.231 4.340 0.001 0.000 0.203 169 L C 1.343 178.186 176.870 -0.044 0.000 1.074 169 L CA 0.566 55.403 54.840 -0.005 0.000 0.749 169 L CB 0.028 42.066 42.059 -0.036 0.000 0.907 169 L HN 0.250 nan 8.230 nan 0.000 0.439 170 L N -0.863 120.327 121.223 -0.056 0.000 2.556 170 L HA 0.359 4.700 4.340 0.001 0.000 0.226 170 L C 1.043 177.874 176.870 -0.064 0.000 1.089 170 L CA 0.622 55.351 54.840 -0.184 0.000 0.864 170 L CB -0.957 40.805 42.059 -0.495 0.000 1.067 170 L HN 0.318 nan 8.230 nan 0.000 0.477 171 G N 0.762 109.560 108.800 -0.004 0.000 2.846 171 G HA2 -0.282 3.678 3.960 0.001 0.000 0.660 171 G HA3 -0.282 3.678 3.960 0.001 0.000 0.660 171 G C -0.076 175.012 174.900 0.314 0.000 1.464 171 G CA -0.171 44.964 45.100 0.059 0.000 0.891 171 G HN 0.313 nan 8.290 nan 0.000 0.552 172 E N 0.086 120.480 120.200 0.324 0.000 2.529 172 E HA 0.487 4.838 4.350 0.001 0.000 0.259 172 E C 0.945 177.677 176.600 0.220 0.000 0.966 172 E CA 1.790 58.365 56.400 0.293 0.000 0.937 172 E CB 0.071 29.905 29.700 0.224 0.000 0.923 172 E HN 2.115 nan 8.360 nan 0.000 0.468 173 G N 2.172 111.047 108.800 0.124 0.000 2.341 173 G HA2 0.209 4.170 3.960 0.001 0.000 0.293 173 G HA3 0.209 4.170 3.960 0.001 0.000 0.293 173 G C -1.129 173.578 174.900 -0.321 0.000 1.298 173 G CA -0.465 44.516 45.100 -0.197 0.000 0.868 173 G HN 0.464 nan 8.290 nan 0.000 0.540 174 T N 1.608 115.886 114.554 -0.461 0.000 2.791 174 T HA 0.725 5.075 4.350 0.001 0.000 0.288 174 T C -0.477 173.997 174.700 -0.378 0.000 0.999 174 T CA -0.411 61.529 62.100 -0.267 0.000 0.952 174 T CB 0.574 69.355 68.868 -0.145 0.000 0.938 174 T HN 0.520 nan 8.240 nan 0.000 0.444 175 H N 1.009 120.081 119.070 0.004 0.000 3.024 175 H HA 0.734 5.291 4.556 0.001 0.000 0.305 175 H C -0.028 175.306 175.328 0.010 0.000 1.506 175 H CA -0.783 55.275 56.048 0.017 0.000 1.324 175 H CB 1.862 31.646 29.762 0.038 0.000 1.925 175 H HN 0.630 nan 8.280 nan 0.000 0.661 176 T N -1.293 113.366 114.554 0.175 0.000 2.912 176 T HA 0.589 4.939 4.350 0.001 0.000 0.299 176 T C -0.992 173.764 174.700 0.093 0.000 1.052 176 T CA -0.759 61.399 62.100 0.097 0.000 0.996 176 T CB 1.260 70.166 68.868 0.063 0.000 1.070 176 T HN 0.269 nan 8.240 nan 0.000 0.465 177 V N 3.156 123.116 119.914 0.076 0.000 2.612 177 V HA 0.428 4.548 4.120 0.001 0.000 0.301 177 V C -0.304 175.825 176.094 0.059 0.000 1.059 177 V CA -1.183 61.164 62.300 0.080 0.000 0.886 177 V CB 1.448 33.344 31.823 0.122 0.000 1.007 177 V HN 1.076 nan 8.190 nan 0.000 0.426 178 N N 3.741 122.470 118.700 0.048 0.000 2.708 178 N HA -0.231 4.509 4.740 0.001 0.000 0.251 178 N C 1.202 176.730 175.510 0.031 0.000 1.017 178 N CA 1.615 54.688 53.050 0.037 0.000 0.742 178 N CB -0.900 37.609 38.487 0.037 0.000 0.943 178 N HN 1.666 nan 8.380 nan 0.000 0.539 179 G N -1.585 107.233 108.800 0.030 0.000 2.159 179 G HA2 -0.341 3.620 3.960 0.001 0.000 0.256 179 G HA3 -0.341 3.620 3.960 0.001 0.000 0.256 179 G C -0.037 174.876 174.900 0.021 0.000 0.977 179 G CA 0.790 45.904 45.100 0.023 0.000 0.652 179 G HN 0.534 nan 8.290 nan 0.000 0.531 180 K N 0.514 120.930 120.400 0.026 0.000 2.259 180 K HA 0.559 4.880 4.320 0.001 0.000 0.252 180 K C -0.218 176.393 176.600 0.020 0.000 0.936 180 K CA -0.554 55.744 56.287 0.018 0.000 0.810 180 K CB 1.567 34.077 32.500 0.017 0.000 1.143 180 K HN 0.079 nan 8.250 nan 0.000 0.427 181 T N 1.475 116.034 114.554 0.008 0.000 2.856 181 T HA 0.284 4.635 4.350 0.001 0.000 0.292 181 T C -0.345 174.349 174.700 -0.010 0.000 0.980 181 T CA -0.493 61.611 62.100 0.007 0.000 1.091 181 T CB 0.878 69.743 68.868 -0.005 0.000 0.936 181 T HN 0.154 nan 8.240 nan 0.000 0.503 182 V N 3.342 123.257 119.914 0.002 0.000 2.525 182 V HA 0.402 4.522 4.120 0.001 0.000 0.299 182 V C 0.091 176.179 176.094 -0.010 0.000 1.034 182 V CA -0.827 61.434 62.300 -0.065 0.000 0.863 182 V CB 2.182 33.921 31.823 -0.140 0.000 0.999 182 V HN 0.963 nan 8.190 nan 0.000 0.423 183 T N 4.346 118.871 114.554 -0.049 0.000 2.829 183 T HA 0.647 4.998 4.350 0.001 0.000 0.282 183 T C -0.450 174.257 174.700 0.011 0.000 0.990 183 T CA -0.355 61.740 62.100 -0.009 0.000 1.028 183 T CB 1.654 70.503 68.868 -0.031 0.000 0.951 183 T HN 0.359 nan 8.240 nan 0.000 0.460 184 V N 2.862 122.830 119.914 0.090 0.000 2.483 184 V HA 0.695 4.816 4.120 0.001 0.000 0.297 184 V C -0.274 175.882 176.094 0.103 0.000 1.027 184 V CA -0.659 61.718 62.300 0.129 0.000 0.855 184 V CB 1.840 33.830 31.823 0.278 0.000 0.995 184 V HN 0.897 nan 8.190 nan 0.000 0.424 185 S N 4.516 120.238 115.700 0.037 0.000 2.557 185 S HA 0.497 4.967 4.470 0.001 0.000 0.291 185 S C 0.591 175.124 174.600 -0.111 0.000 1.116 185 S CA -0.615 57.577 58.200 -0.014 0.000 0.992 185 S CB 1.738 64.913 63.200 -0.042 0.000 1.028 185 S HN 0.702 nan 8.310 nan 0.000 0.484 186 L N 4.452 125.588 121.223 -0.145 0.000 2.012 186 L HA -0.060 4.281 4.340 0.001 0.000 0.210 186 L C 2.756 179.387 176.870 -0.398 0.000 1.073 186 L CA 1.520 56.133 54.840 -0.377 0.000 0.748 186 L CB -0.380 41.521 42.059 -0.264 0.000 0.891 186 L HN 0.863 nan 8.230 nan 0.000 0.431 187 R N -0.021 120.336 120.500 -0.238 0.000 2.091 187 R HA -0.267 4.074 4.340 0.001 0.000 0.238 187 R C 2.070 178.260 176.300 -0.182 0.000 1.136 187 R CA 2.026 58.003 56.100 -0.204 0.000 0.959 187 R CB -0.132 30.091 30.300 -0.128 0.000 0.856 187 R HN 0.338 nan 8.270 nan 0.000 0.437 188 E N 0.449 120.561 120.200 -0.147 0.000 2.208 188 E HA -0.149 4.202 4.350 0.001 0.000 0.193 188 E C 1.721 178.248 176.600 -0.121 0.000 0.988 188 E CA 0.684 57.021 56.400 -0.105 0.000 0.828 188 E CB -0.197 29.459 29.700 -0.073 0.000 0.763 188 E HN 0.296 nan 8.360 nan 0.000 0.478 189 L N 0.734 121.830 121.223 -0.211 0.000 2.095 189 L HA 0.020 4.361 4.340 0.001 0.000 0.204 189 L C 1.680 178.412 176.870 -0.230 0.000 1.080 189 L CA 1.776 56.481 54.840 -0.225 0.000 0.759 189 L CB -0.436 41.375 42.059 -0.414 0.000 0.914 189 L HN -0.006 nan 8.230 nan 0.000 0.439 190 K N -0.156 120.002 120.400 -0.404 0.000 2.057 190 K HA -0.234 4.086 4.320 0.001 0.000 0.207 190 K C 2.110 178.679 176.600 -0.052 0.000 1.049 190 K CA 1.581 57.705 56.287 -0.272 0.000 0.931 190 K CB -0.293 32.013 32.500 -0.324 0.000 0.714 190 K HN 0.331 nan 8.250 nan 0.000 0.440 191 K N 1.968 122.328 120.400 -0.067 0.000 2.032 191 K HA -0.216 4.105 4.320 0.001 0.000 0.209 191 K C 2.087 178.725 176.600 0.064 0.000 1.048 191 K CA 1.621 57.915 56.287 0.012 0.000 0.927 191 K CB 0.017 32.510 32.500 -0.011 0.000 0.712 191 K HN -0.138 nan 8.250 nan 0.000 0.441 192 K N 0.774 121.192 120.400 0.031 0.000 2.103 192 K HA -0.148 4.172 4.320 0.001 0.000 0.207 192 K C 2.030 178.659 176.600 0.049 0.000 1.048 192 K CA 1.154 57.475 56.287 0.058 0.000 0.930 192 K CB -0.311 32.214 32.500 0.041 0.000 0.716 192 K HN 0.164 nan 8.250 nan 0.000 0.444 193 L N -0.263 120.985 121.223 0.041 0.000 2.017 193 L HA -0.171 4.169 4.340 0.001 0.000 0.208 193 L C 1.960 178.790 176.870 -0.067 0.000 1.073 193 L CA 1.781 56.602 54.840 -0.031 0.000 0.745 193 L CB -0.888 41.150 42.059 -0.035 0.000 0.894 193 L HN 0.275 nan 8.230 nan 0.000 0.432 194 Y N -0.110 120.132 120.300 -0.096 0.000 2.081 194 Y HA -0.280 4.271 4.550 0.001 0.000 0.280 194 Y C 2.336 178.176 175.900 -0.101 0.000 1.163 194 Y CA 2.264 60.316 58.100 -0.080 0.000 1.135 194 Y CB -0.293 38.142 38.460 -0.043 0.000 0.970 194 Y HN 0.171 nan 8.280 nan 0.000 0.498 195 L N -1.408 119.812 121.223 -0.006 0.000 2.093 195 L HA -0.265 4.075 4.340 0.001 0.000 0.208 195 L C 2.800 179.424 176.870 -0.411 0.000 1.085 195 L CA 1.441 56.178 54.840 -0.171 0.000 0.755 195 L CB -1.183 40.884 42.059 0.013 0.000 0.904 195 L HN 0.445 nan 8.230 nan 0.000 0.435 196 C N 0.432 119.572 119.300 -0.266 0.000 2.429 196 C HA -0.142 4.319 4.460 0.001 0.000 0.277 196 C C 2.833 177.601 174.990 -0.371 0.000 1.262 196 C CA 0.496 59.311 59.018 -0.337 0.000 1.733 196 C CB -0.778 26.865 27.740 -0.161 0.000 2.010 196 C HN 0.407 nan 8.230 nan 0.000 0.483 197 L N -0.011 121.034 121.223 -0.298 0.000 2.046 197 L HA -0.157 4.184 4.340 0.001 0.000 0.208 197 L C 2.681 179.387 176.870 -0.273 0.000 1.077 197 L CA 1.723 56.430 54.840 -0.222 0.000 0.747 197 L CB -0.613 41.312 42.059 -0.224 0.000 0.896 197 L HN 0.334 nan 8.230 nan 0.000 0.432 198 M N -0.353 118.991 119.600 -0.426 0.000 2.108 198 M HA -0.220 4.261 4.480 0.001 0.000 0.261 198 M C 2.594 178.609 176.300 -0.474 0.000 1.066 198 M CA 2.145 57.192 55.300 -0.422 0.000 1.107 198 M CB -0.539 31.789 32.600 -0.452 0.000 1.356 198 M HN 0.228 nan 8.290 nan 0.000 0.406 199 S N -1.146 114.220 115.700 -0.556 0.000 2.402 199 S HA -0.060 4.411 4.470 0.001 0.000 0.229 199 S C 1.832 176.216 174.600 -0.360 0.000 1.021 199 S CA 1.325 59.182 58.200 -0.572 0.000 0.974 199 S CB -0.429 62.261 63.200 -0.851 0.000 0.800 199 S HN 0.335 nan 8.310 nan 0.000 0.484 200 V N 2.749 122.505 119.914 -0.264 0.000 2.591 200 V HA -0.054 4.067 4.120 0.001 0.000 0.249 200 V C 2.647 178.764 176.094 0.038 0.000 1.053 200 V CA 1.619 63.890 62.300 -0.049 0.000 1.068 200 V CB -0.881 31.009 31.823 0.112 0.000 0.689 200 V HN 0.657 nan 8.190 nan 0.000 0.462 201 N N 0.840 119.521 118.700 -0.032 0.000 2.166 201 N HA -0.173 4.568 4.740 0.001 0.000 0.186 201 N C 1.822 177.338 175.510 0.009 0.000 1.019 201 N CA 1.644 54.712 53.050 0.031 0.000 0.856 201 N CB 0.092 38.587 38.487 0.013 0.000 0.993 201 N HN 0.459 nan 8.380 nan 0.000 0.426 202 A N 1.683 124.370 122.820 -0.221 0.000 1.968 202 A HA -0.045 4.275 4.320 0.001 0.000 0.217 202 A C 2.334 179.906 177.584 -0.019 0.000 1.169 202 A CA 0.520 52.417 52.037 -0.232 0.000 0.638 202 A CB -0.637 17.928 19.000 -0.724 0.000 0.812 202 A HN 0.422 nan 8.150 nan 0.000 0.446 203 L N -0.675 120.539 121.223 -0.015 0.000 2.017 203 L HA -0.185 4.156 4.340 0.001 0.000 0.208 203 L C 2.447 179.452 176.870 0.226 0.000 1.073 203 L CA 1.894 56.775 54.840 0.068 0.000 0.745 203 L CB -0.290 41.818 42.059 0.081 0.000 0.894 203 L HN 0.368 nan 8.230 nan 0.000 0.432 204 E N 0.111 120.483 120.200 0.286 0.000 2.051 204 E HA -0.136 4.215 4.350 0.001 0.000 0.189 204 E C 2.174 179.023 176.600 0.416 0.000 0.979 204 E CA 1.238 57.882 56.400 0.407 0.000 0.803 204 E CB -0.255 29.674 29.700 0.382 0.000 0.761 204 E HN 0.640 nan 8.360 nan 0.000 0.451 205 A N 1.219 124.212 122.820 0.288 0.000 1.929 205 A HA -0.068 4.253 4.320 0.001 0.000 0.216 205 A C 2.167 179.870 177.584 0.199 0.000 1.176 205 A CA 1.463 53.619 52.037 0.198 0.000 0.628 205 A CB -0.297 18.794 19.000 0.151 0.000 0.816 205 A HN 0.349 nan 8.150 nan 0.000 0.444 206 I N -3.513 117.191 120.570 0.224 0.000 3.570 206 I HA 0.131 4.302 4.170 0.001 0.000 0.270 206 I C 2.116 178.335 176.117 0.171 0.000 1.162 206 I CA 0.162 61.575 61.300 0.188 0.000 1.413 206 I CB -0.155 37.939 38.000 0.156 0.000 1.437 206 I HN 0.067 nan 8.210 nan 0.000 0.457 207 R N 0.293 120.865 120.500 0.119 0.000 2.091 207 R HA -0.133 4.208 4.340 0.001 0.000 0.238 207 R C 2.175 178.457 176.300 -0.029 0.000 1.136 207 R CA 1.969 58.103 56.100 0.057 0.000 0.959 207 R CB -0.682 29.624 30.300 0.010 0.000 0.856 207 R HN 0.329 nan 8.270 nan 0.000 0.437 208 F N -0.043 119.846 119.950 -0.101 0.000 2.163 208 F HA -0.117 4.410 4.527 0.001 0.000 0.297 208 F C 2.011 177.239 175.800 -0.955 0.000 1.094 208 F CA 0.980 58.715 58.000 -0.441 0.000 1.290 208 F CB -0.468 38.316 39.000 -0.360 0.000 1.017 208 F HN -0.075 nan 8.300 nan 0.000 0.483 209 Y N -0.672 119.433 120.300 -0.326 0.000 2.165 209 Y HA -0.242 4.309 4.550 0.001 0.000 0.286 209 Y C 2.504 178.469 175.900 0.108 0.000 1.155 209 Y CA 1.587 59.584 58.100 -0.173 0.000 1.164 209 Y CB -0.984 37.556 38.460 0.133 0.000 0.978 209 Y HN -0.198 nan 8.280 nan 0.000 0.513 210 V N -0.300 119.765 119.914 0.251 0.000 2.287 210 V HA -0.338 3.782 4.120 0.001 0.000 0.248 210 V C 2.449 178.678 176.094 0.225 0.000 1.053 210 V CA 2.136 64.630 62.300 0.324 0.000 1.027 210 V CB -1.170 30.786 31.823 0.221 0.000 0.646 210 V HN 0.602 nan 8.190 nan 0.000 0.447 211 S N 0.071 115.813 115.700 0.070 0.000 2.400 211 S HA -0.209 4.262 4.470 0.001 0.000 0.232 211 S C 1.925 176.622 174.600 0.161 0.000 1.025 211 S CA 1.556 59.810 58.200 0.090 0.000 0.993 211 S CB -0.660 62.537 63.200 -0.004 0.000 0.808 211 S HN 0.429 nan 8.310 nan 0.000 0.478 212 F N 2.682 122.664 119.950 0.053 0.000 2.171 212 F HA 0.221 4.749 4.527 0.001 0.000 0.300 212 F C 2.949 178.703 175.800 -0.077 0.000 1.090 212 F CA -0.198 57.700 58.000 -0.170 0.000 1.293 212 F CB -1.559 37.411 39.000 -0.050 0.000 1.013 212 F HN 0.345 nan 8.300 nan 0.000 0.486 213 A N -0.724 122.277 122.820 0.300 0.000 1.908 213 A HA -0.230 4.091 4.320 0.001 0.000 0.218 213 A C 2.478 180.245 177.584 0.306 0.000 1.181 213 A CA 1.931 54.082 52.037 0.190 0.000 0.627 213 A CB -1.510 17.451 19.000 -0.066 0.000 0.818 213 A HN 0.460 nan 8.150 nan 0.000 0.445 214 C N -1.014 118.453 119.300 0.277 0.000 2.432 214 C HA -0.060 4.401 4.460 0.001 0.000 0.277 214 C C 3.338 178.527 174.990 0.332 0.000 1.249 214 C CA 1.457 60.666 59.018 0.319 0.000 1.725 214 C CB -1.171 26.752 27.740 0.305 0.000 2.028 214 C HN 0.636 nan 8.230 nan 0.000 0.477 215 S N 0.495 116.290 115.700 0.159 0.000 2.356 215 S HA -0.113 4.358 4.470 0.001 0.000 0.223 215 S C 1.363 176.009 174.600 0.077 0.000 1.032 215 S CA 1.478 59.721 58.200 0.072 0.000 1.005 215 S CB -0.427 62.603 63.200 -0.284 0.000 0.867 215 S HN 0.543 nan 8.310 nan 0.000 0.449 216 F N 1.872 121.866 119.950 0.074 0.000 2.451 216 F HA 0.135 4.663 4.527 0.002 0.000 0.299 216 F C 2.353 178.082 175.800 -0.118 0.000 1.101 216 F CA -0.171 57.704 58.000 -0.210 0.000 1.436 216 F CB -1.174 37.681 39.000 -0.241 0.000 1.074 216 F HN 0.162 nan 8.300 nan 0.000 0.553 217 A N -0.116 122.832 122.820 0.213 0.000 1.902 217 A HA -0.164 4.157 4.320 0.001 0.000 0.217 217 A C 2.065 179.491 177.584 -0.264 0.000 1.181 217 A CA 1.402 53.350 52.037 -0.148 0.000 0.623 217 A CB -1.252 17.732 19.000 -0.027 0.000 0.818 217 A HN 0.286 nan 8.150 nan 0.000 0.443 218 F N 0.235 120.178 119.950 -0.011 0.000 2.134 218 F HA -0.088 4.440 4.527 0.002 0.000 0.299 218 F C 2.832 178.582 175.800 -0.084 0.000 1.097 218 F CA 1.084 59.068 58.000 -0.026 0.000 1.264 218 F CB -0.603 38.425 39.000 0.047 0.000 1.001 218 F HN 0.253 nan 8.300 nan 0.000 0.479 219 A N -0.127 122.700 122.820 0.012 0.000 1.908 219 A HA -0.198 4.122 4.320 0.001 0.000 0.218 219 A C 2.205 179.787 177.584 -0.003 0.000 1.181 219 A CA 1.698 53.652 52.037 -0.138 0.000 0.627 219 A CB -0.637 17.910 19.000 -0.755 0.000 0.818 219 A HN 0.267 nan 8.150 nan 0.000 0.445 220 E N 0.071 120.234 120.200 -0.062 0.000 2.130 220 E HA -0.179 4.172 4.350 0.001 0.000 0.196 220 E C 1.698 178.274 176.600 -0.040 0.000 0.998 220 E CA 1.035 57.425 56.400 -0.016 0.000 0.806 220 E CB -0.273 29.197 29.700 -0.383 0.000 0.738 220 E HN 0.625 nan 8.360 nan 0.000 0.459 221 R N 1.022 121.474 120.500 -0.080 0.000 2.363 221 R HA -0.004 4.337 4.340 0.001 0.000 0.236 221 R C 0.667 176.971 176.300 0.007 0.000 0.966 221 R CA 0.232 56.300 56.100 -0.053 0.000 1.100 221 R CB 0.033 30.283 30.300 -0.084 0.000 1.125 221 R HN 0.064 nan 8.270 nan 0.000 0.514 222 E N 0.647 120.876 120.200 0.047 0.000 3.170 222 E HA -0.236 4.115 4.350 0.001 0.000 0.284 222 E C -1.230 175.400 176.600 0.050 0.000 0.967 222 E CA 0.831 57.267 56.400 0.060 0.000 0.919 222 E CB -1.423 28.301 29.700 0.040 0.000 1.469 222 E HN 0.412 nan 8.360 nan 0.000 0.444 223 L N 0.958 122.220 121.223 0.065 0.000 2.331 223 L HA 0.403 4.743 4.340 0.001 0.000 0.275 223 L C 1.116 178.017 176.870 0.050 0.000 1.022 223 L CA -0.842 54.039 54.840 0.068 0.000 0.812 223 L CB 1.140 43.289 42.059 0.150 0.000 1.257 223 L HN 0.020 nan 8.230 nan 0.000 0.435 224 M N 1.078 120.652 119.600 -0.043 0.000 2.303 224 M HA -0.194 4.286 4.480 0.001 0.000 0.189 224 M C 0.810 177.106 176.300 -0.006 0.000 0.688 224 M CA 0.710 55.948 55.300 -0.103 0.000 0.479 224 M CB -1.907 30.554 32.600 -0.232 0.000 1.094 224 M HN 0.714 nan 8.290 nan 0.000 0.907 225 E N -0.624 119.585 120.200 0.014 0.000 2.285 225 E HA 0.050 4.401 4.350 0.001 0.000 0.194 225 E C 1.986 178.619 176.600 0.055 0.000 0.997 225 E CA 0.933 57.365 56.400 0.053 0.000 0.845 225 E CB 0.171 29.915 29.700 0.073 0.000 0.782 225 E HN 0.806 nan 8.360 nan 0.000 0.491 226 G N 2.084 110.899 108.800 0.025 0.000 2.404 226 G HA2 -0.335 3.626 3.960 0.001 0.000 0.215 226 G HA3 -0.335 3.626 3.960 0.001 0.000 0.215 226 G C 1.432 176.355 174.900 0.039 0.000 1.174 226 G CA 0.946 46.060 45.100 0.025 0.000 0.780 226 G HN 0.239 nan 8.290 nan 0.000 0.537 227 N N 0.952 119.680 118.700 0.046 0.000 2.094 227 N HA -0.084 4.657 4.740 0.001 0.000 0.191 227 N C 2.363 177.920 175.510 0.078 0.000 1.023 227 N CA 1.943 55.050 53.050 0.095 0.000 0.857 227 N CB -0.314 38.286 38.487 0.189 0.000 1.013 227 N HN 0.252 nan 8.380 nan 0.000 0.426 228 A N 0.336 123.204 122.820 0.080 0.000 1.908 228 A HA -0.172 4.149 4.320 0.001 0.000 0.218 228 A C 2.100 179.796 177.584 0.187 0.000 1.181 228 A CA 1.619 53.729 52.037 0.121 0.000 0.627 228 A CB -0.527 18.471 19.000 -0.003 0.000 0.818 228 A HN 0.407 nan 8.150 nan 0.000 0.445 229 K N -0.529 119.941 120.400 0.117 0.000 2.057 229 K HA -0.027 4.294 4.320 0.001 0.000 0.207 229 K C 1.768 178.312 176.600 -0.093 0.000 1.049 229 K CA 1.480 57.798 56.287 0.051 0.000 0.931 229 K CB -0.326 32.187 32.500 0.022 0.000 0.714 229 K HN 0.529 nan 8.250 nan 0.000 0.440 230 I N 0.931 121.450 120.570 -0.086 0.000 2.202 230 I HA -0.263 3.908 4.170 0.001 0.000 0.242 230 I C 1.929 177.890 176.117 -0.261 0.000 1.091 230 I CA 0.849 62.022 61.300 -0.212 0.000 1.368 230 I CB -0.159 37.825 38.000 -0.026 0.000 1.058 230 I HN 0.122 nan 8.210 nan 0.000 0.410 231 I N 0.505 121.008 120.570 -0.110 0.000 2.361 231 I HA -0.261 3.910 4.170 0.001 0.000 0.251 231 I C 2.563 178.590 176.117 -0.151 0.000 1.133 231 I CA 1.379 62.565 61.300 -0.190 0.000 1.413 231 I CB -1.377 36.420 38.000 -0.339 0.000 1.073 231 I HN 0.312 nan 8.210 nan 0.000 0.424 232 R N 1.066 121.616 120.500 0.084 0.000 2.096 232 R HA -0.128 4.212 4.340 0.001 0.000 0.235 232 R C 2.351 178.475 176.300 -0.293 0.000 1.127 232 R CA 1.093 57.211 56.100 0.030 0.000 0.968 232 R CB -0.075 30.256 30.300 0.052 0.000 0.861 232 R HN 0.297 nan 8.270 nan 0.000 0.440 233 L N 0.315 121.226 121.223 -0.520 0.000 2.093 233 L HA -0.153 4.188 4.340 0.001 0.000 0.208 233 L C 2.364 178.888 176.870 -0.576 0.000 1.085 233 L CA 1.077 55.416 54.840 -0.835 0.000 0.755 233 L CB -0.309 40.660 42.059 -1.816 0.000 0.904 233 L HN 0.233 nan 8.230 nan 0.000 0.435 234 I N 0.056 120.312 120.570 -0.523 0.000 2.226 234 I HA -0.284 3.886 4.170 0.001 0.000 0.245 234 I C 2.788 178.677 176.117 -0.381 0.000 1.100 234 I CA 1.238 62.256 61.300 -0.471 0.000 1.374 234 I CB -0.517 37.139 38.000 -0.573 0.000 1.057 234 I HN 0.199 nan 8.210 nan 0.000 0.413 235 A N 0.610 123.091 122.820 -0.564 0.000 1.972 235 A HA -0.223 4.098 4.320 0.001 0.000 0.219 235 A C 2.443 179.934 177.584 -0.154 0.000 1.169 235 A CA 1.466 53.174 52.037 -0.549 0.000 0.635 235 A CB -0.637 17.874 19.000 -0.815 0.000 0.810 235 A HN 0.357 nan 8.150 nan 0.000 0.446 236 R N -0.439 119.954 120.500 -0.177 0.000 2.092 236 R HA -0.144 4.197 4.340 0.001 0.000 0.231 236 R C 1.147 177.477 176.300 0.049 0.000 1.119 236 R CA 1.685 57.721 56.100 -0.107 0.000 0.970 236 R CB -0.212 29.900 30.300 -0.312 0.000 0.864 236 R HN 0.432 nan 8.270 nan 0.000 0.440 237 D N 0.206 120.646 120.400 0.066 0.000 2.123 237 D HA -0.059 4.582 4.640 0.001 0.000 0.200 237 D C 1.737 177.840 176.300 -0.330 0.000 0.976 237 D CA 1.357 55.407 54.000 0.083 0.000 0.831 237 D CB -0.247 40.760 40.800 0.345 0.000 0.974 237 D HN 0.322 nan 8.370 nan 0.000 0.469 238 A N 1.233 123.959 122.820 -0.158 0.000 1.948 238 A HA -0.143 4.178 4.320 0.001 0.000 0.220 238 A C 2.310 179.974 177.584 0.133 0.000 1.177 238 A CA 2.317 54.335 52.037 -0.032 0.000 0.636 238 A CB -0.709 18.387 19.000 0.160 0.000 0.815 238 A HN 0.238 nan 8.150 nan 0.000 0.449 239 A N -0.280 122.652 122.820 0.188 0.000 1.908 239 A HA -0.069 4.252 4.320 0.001 0.000 0.218 239 A C 2.163 179.835 177.584 0.146 0.000 1.181 239 A CA 1.590 53.764 52.037 0.228 0.000 0.627 239 A CB -0.572 18.557 19.000 0.216 0.000 0.818 239 A HN 0.501 nan 8.150 nan 0.000 0.445 240 L N -1.603 119.688 121.223 0.112 0.000 2.072 240 L HA -0.162 4.179 4.340 0.001 0.000 0.205 240 L C 2.508 179.492 176.870 0.190 0.000 1.079 240 L CA 1.511 56.424 54.840 0.121 0.000 0.752 240 L CB -0.890 41.296 42.059 0.211 0.000 0.906 240 L HN 0.547 nan 8.230 nan 0.000 0.436 241 H N -0.463 118.696 119.070 0.149 0.000 2.352 241 H HA -0.192 4.365 4.556 0.001 0.000 0.299 241 H C 2.256 177.529 175.328 -0.093 0.000 1.097 241 H CA 0.970 56.951 56.048 -0.111 0.000 1.311 241 H CB 0.091 29.747 29.762 -0.176 0.000 1.377 241 H HN 0.179 nan 8.280 nan 0.000 0.504 242 L N 1.145 122.475 121.223 0.178 0.000 2.093 242 L HA -0.136 4.205 4.340 0.001 0.000 0.208 242 L C 1.698 178.632 176.870 0.107 0.000 1.085 242 L CA 1.710 56.639 54.840 0.150 0.000 0.755 242 L CB -0.889 41.281 42.059 0.185 0.000 0.904 242 L HN 0.258 nan 8.230 nan 0.000 0.435 243 T N 0.111 114.721 114.554 0.093 0.000 2.746 243 T HA -0.104 4.246 4.350 0.001 0.000 0.267 243 T C 1.749 176.522 174.700 0.121 0.000 1.039 243 T CA 1.267 63.425 62.100 0.097 0.000 1.142 243 T CB -0.598 68.278 68.868 0.014 0.000 0.866 243 T HN 0.597 nan 8.240 nan 0.000 0.444 244 G N 1.744 110.565 108.800 0.035 0.000 2.433 244 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 244 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 244 G C 1.883 176.926 174.900 0.237 0.000 1.186 244 G CA 1.716 46.882 45.100 0.109 0.000 0.779 244 G HN 0.600 nan 8.290 nan 0.000 0.543 245 T N -1.035 113.599 114.554 0.134 0.000 2.788 245 T HA -0.128 4.223 4.350 0.001 0.000 0.268 245 T C 2.243 177.033 174.700 0.149 0.000 1.044 245 T CA 1.667 63.867 62.100 0.165 0.000 1.139 245 T CB -0.395 68.551 68.868 0.130 0.000 0.867 245 T HN 0.394 nan 8.240 nan 0.000 0.454 246 Q N 0.035 119.904 119.800 0.115 0.000 2.061 246 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 246 Q C 2.501 178.511 176.000 0.016 0.000 0.984 246 Q CA 1.725 57.555 55.803 0.045 0.000 0.846 246 Q CB -0.286 28.447 28.738 -0.007 0.000 0.902 246 Q HN 0.724 nan 8.270 nan 0.000 0.421 247 H N -0.294 118.775 119.070 -0.002 0.000 2.353 247 H HA -0.070 4.486 4.556 0.001 0.000 0.300 247 H C 2.141 177.500 175.328 0.052 0.000 1.090 247 H CA 1.382 57.397 56.048 -0.054 0.000 1.327 247 H CB 0.016 29.641 29.762 -0.229 0.000 1.383 247 H HN 0.294 nan 8.280 nan 0.000 0.508 248 M N 0.176 119.977 119.600 0.335 0.000 2.086 248 M HA -0.153 4.327 4.480 0.001 0.000 0.261 248 M C 2.499 178.945 176.300 0.242 0.000 1.067 248 M CA 1.356 56.878 55.300 0.370 0.000 1.116 248 M CB -0.224 32.640 32.600 0.440 0.000 1.348 248 M HN 0.106 nan 8.290 nan 0.000 0.407 249 L N 0.013 121.334 121.223 0.164 0.000 2.046 249 L HA -0.229 4.112 4.340 0.001 0.000 0.208 249 L C 2.232 179.191 176.870 0.147 0.000 1.077 249 L CA 0.939 55.857 54.840 0.129 0.000 0.747 249 L CB -0.888 41.181 42.059 0.017 0.000 0.896 249 L HN 0.345 nan 8.230 nan 0.000 0.432 250 N N 0.162 118.900 118.700 0.063 0.000 2.166 250 N HA -0.150 4.591 4.740 0.001 0.000 0.186 250 N C 1.947 177.477 175.510 0.033 0.000 1.019 250 N CA 1.281 54.343 53.050 0.020 0.000 0.856 250 N CB -0.301 38.139 38.487 -0.079 0.000 0.993 250 N HN 0.318 nan 8.380 nan 0.000 0.426 251 L N 0.570 121.809 121.223 0.026 0.000 2.141 251 L HA -0.055 4.286 4.340 0.001 0.000 0.209 251 L C 2.235 179.159 176.870 0.090 0.000 1.094 251 L CA 0.566 55.406 54.840 -0.000 0.000 0.763 251 L CB -0.260 41.707 42.059 -0.152 0.000 0.908 251 L HN 0.119 nan 8.230 nan 0.000 0.437 252 L N -0.215 121.107 121.223 0.166 0.000 2.072 252 L HA -0.156 4.185 4.340 0.001 0.000 0.205 252 L C 2.917 179.867 176.870 0.133 0.000 1.079 252 L CA 1.219 56.187 54.840 0.213 0.000 0.752 252 L CB -0.463 41.809 42.059 0.354 0.000 0.906 252 L HN 0.368 nan 8.230 nan 0.000 0.436 253 R N -0.292 120.290 120.500 0.137 0.000 2.119 253 R HA -0.076 4.265 4.340 0.001 0.000 0.222 253 R C 2.222 178.543 176.300 0.036 0.000 1.088 253 R CA 1.324 57.457 56.100 0.054 0.000 0.984 253 R CB -0.831 29.519 30.300 0.084 0.000 0.884 253 R HN 0.267 nan 8.270 nan 0.000 0.447 254 S N 0.376 116.105 115.700 0.049 0.000 2.537 254 S HA 0.002 4.473 4.470 0.001 0.000 0.240 254 S C 1.640 176.265 174.600 0.041 0.000 0.981 254 S CA 0.924 59.146 58.200 0.036 0.000 0.948 254 S CB -0.478 62.742 63.200 0.034 0.000 0.759 254 S HN 0.731 nan 8.310 nan 0.000 0.531 255 G N 0.577 109.406 108.800 0.048 0.000 2.302 255 G HA2 -0.369 3.591 3.960 0.001 0.000 0.263 255 G HA3 -0.369 3.591 3.960 0.001 0.000 0.263 255 G C 1.214 176.158 174.900 0.074 0.000 0.995 255 G CA 0.659 45.789 45.100 0.050 0.000 0.622 255 G HN 1.376 nan 8.290 nan 0.000 0.538 256 A N 0.159 123.031 122.820 0.087 0.000 1.908 256 A HA 0.060 4.380 4.320 0.001 0.000 0.218 256 A C 1.931 179.609 177.584 0.157 0.000 1.181 256 A CA 2.582 54.689 52.037 0.116 0.000 0.627 256 A CB -0.443 18.638 19.000 0.135 0.000 0.818 256 A HN 0.604 nan 8.150 nan 0.000 0.445 257 D N -1.501 119.009 120.400 0.184 0.000 2.216 257 D HA 0.020 4.661 4.640 0.001 0.000 0.208 257 D C -0.272 176.142 176.300 0.190 0.000 0.960 257 D CA 1.119 55.260 54.000 0.235 0.000 0.861 257 D CB 0.214 41.183 40.800 0.282 0.000 0.985 257 D HN 0.354 nan 8.370 nan 0.000 0.493 258 D N -1.760 118.732 120.400 0.154 0.000 2.354 258 D HA 0.170 4.811 4.640 0.001 0.000 0.230 258 D C -2.223 174.126 176.300 0.082 0.000 1.361 258 D CA -1.488 52.590 54.000 0.131 0.000 0.992 258 D CB 1.530 42.431 40.800 0.168 0.000 1.409 258 D HN -0.213 nan 8.370 nan 0.000 0.573 259 P HA -0.222 nan 4.420 nan 0.000 0.217 259 P C 1.114 178.419 177.300 0.008 0.000 1.162 259 P CA 1.302 64.422 63.100 0.033 0.000 0.901 259 P CB 0.279 31.997 31.700 0.031 0.000 0.793 260 E N -1.438 118.765 120.200 0.004 0.000 2.160 260 E HA -0.231 4.120 4.350 0.001 0.000 0.195 260 E C 1.898 178.468 176.600 -0.051 0.000 0.991 260 E CA 1.112 57.496 56.400 -0.027 0.000 0.810 260 E CB -0.406 29.272 29.700 -0.036 0.000 0.742 260 E HN 0.002 nan 8.360 nan 0.000 0.466 261 M N 0.505 120.092 119.600 -0.022 0.000 2.175 261 M HA -0.002 4.479 4.480 0.001 0.000 0.264 261 M C 1.989 178.215 176.300 -0.123 0.000 1.063 261 M CA 1.683 56.953 55.300 -0.049 0.000 1.119 261 M CB -0.289 32.349 32.600 0.063 0.000 1.377 261 M HN 0.194 nan 8.290 nan 0.000 0.415 262 A N -0.558 122.224 122.820 -0.062 0.000 1.972 262 A HA -0.170 4.151 4.320 0.001 0.000 0.219 262 A C 2.026 179.548 177.584 -0.103 0.000 1.169 262 A CA 1.850 53.843 52.037 -0.074 0.000 0.635 262 A CB -0.742 18.247 19.000 -0.019 0.000 0.810 262 A HN 0.647 nan 8.150 nan 0.000 0.446 263 E N -0.423 119.725 120.200 -0.087 0.000 2.046 263 E HA -0.115 4.236 4.350 0.001 0.000 0.190 263 E C 1.869 178.398 176.600 -0.119 0.000 0.982 263 E CA 1.112 57.462 56.400 -0.082 0.000 0.800 263 E CB -0.268 29.395 29.700 -0.062 0.000 0.756 263 E HN 0.667 nan 8.360 nan 0.000 0.449 264 I N 1.428 121.905 120.570 -0.154 0.000 2.208 264 I HA -0.307 3.864 4.170 0.001 0.000 0.245 264 I C 2.525 178.474 176.117 -0.281 0.000 1.097 264 I CA 1.118 62.306 61.300 -0.187 0.000 1.363 264 I CB -0.279 37.604 38.000 -0.196 0.000 1.051 264 I HN 0.083 nan 8.210 nan 0.000 0.413 265 A N 0.388 122.935 122.820 -0.455 0.000 1.851 265 A HA -0.299 4.022 4.320 0.001 0.000 0.216 265 A C 2.214 179.661 177.584 -0.229 0.000 1.195 265 A CA 2.180 53.842 52.037 -0.625 0.000 0.622 265 A CB -0.779 17.820 19.000 -0.668 0.000 0.831 265 A HN 0.417 nan 8.150 nan 0.000 0.444 266 E N 0.795 120.904 120.200 -0.152 0.000 2.048 266 E HA -0.272 4.078 4.350 0.001 0.000 0.202 266 E C 1.959 178.527 176.600 -0.054 0.000 1.021 266 E CA 2.258 58.616 56.400 -0.071 0.000 0.825 266 E CB -0.530 29.133 29.700 -0.061 0.000 0.756 266 E HN 0.804 nan 8.360 nan 0.000 0.454 267 E N -0.456 119.704 120.200 -0.066 0.000 2.331 267 E HA -0.185 4.166 4.350 0.001 0.000 0.199 267 E C 1.814 178.397 176.600 -0.027 0.000 1.008 267 E CA 1.300 57.673 56.400 -0.045 0.000 0.843 267 E CB -0.577 29.094 29.700 -0.049 0.000 0.761 267 E HN 0.467 nan 8.360 nan 0.000 0.507 268 C N -0.589 118.695 119.300 -0.027 0.000 2.974 268 C HA 0.399 4.860 4.460 0.001 0.000 0.282 268 C C 2.043 177.076 174.990 0.071 0.000 1.292 268 C CA -0.831 58.200 59.018 0.021 0.000 1.710 268 C CB -0.419 27.339 27.740 0.030 0.000 2.036 268 C HN 0.230 nan 8.230 nan 0.000 0.629 269 K N 0.976 121.410 120.400 0.057 0.000 2.052 269 K HA -0.312 4.009 4.320 0.001 0.000 0.215 269 K C 2.272 178.942 176.600 0.118 0.000 1.053 269 K CA 2.576 58.917 56.287 0.091 0.000 0.934 269 K CB -0.216 32.312 32.500 0.047 0.000 0.717 269 K HN 0.598 nan 8.250 nan 0.000 0.450 270 Q N 0.770 120.610 119.800 0.067 0.000 2.170 270 Q HA -0.169 4.172 4.340 0.001 0.000 0.203 270 Q C 1.719 177.796 176.000 0.129 0.000 0.976 270 Q CA 1.726 57.570 55.803 0.068 0.000 0.858 270 Q CB 0.062 28.803 28.738 0.005 0.000 0.907 270 Q HN 0.321 nan 8.270 nan 0.000 0.433 271 E N -1.222 119.041 120.200 0.105 0.000 2.047 271 E HA -0.179 4.171 4.350 0.001 0.000 0.191 271 E C 1.911 178.593 176.600 0.137 0.000 0.987 271 E CA 1.303 57.769 56.400 0.110 0.000 0.799 271 E CB -0.104 29.652 29.700 0.092 0.000 0.752 271 E HN 0.473 nan 8.360 nan 0.000 0.449 272 C N 0.268 119.661 119.300 0.155 0.000 2.413 272 C HA -0.178 4.283 4.460 0.001 0.000 0.276 272 C C 2.498 177.609 174.990 0.201 0.000 1.236 272 C CA 0.983 60.096 59.018 0.159 0.000 1.735 272 C CB -1.189 26.671 27.740 0.201 0.000 2.031 272 C HN 0.582 nan 8.230 nan 0.000 0.474 273 Y N 2.319 122.677 120.300 0.097 0.000 2.114 273 Y HA -0.244 4.307 4.550 0.001 0.000 0.282 273 Y C 2.166 178.117 175.900 0.084 0.000 1.165 273 Y CA 2.225 60.375 58.100 0.084 0.000 1.148 273 Y CB -0.560 37.912 38.460 0.019 0.000 0.972 273 Y HN 0.364 nan 8.280 nan 0.000 0.504 274 D N -0.181 120.382 120.400 0.273 0.000 2.144 274 D HA -0.162 4.479 4.640 0.001 0.000 0.199 274 D C 2.132 178.473 176.300 0.067 0.000 0.984 274 D CA 1.166 55.269 54.000 0.172 0.000 0.834 274 D CB -0.209 40.691 40.800 0.167 0.000 0.955 274 D HN 0.294 nan 8.370 nan 0.000 0.465 275 L N -0.065 121.190 121.223 0.053 0.000 2.056 275 L HA -0.095 4.245 4.340 0.001 0.000 0.207 275 L C 2.247 179.082 176.870 -0.058 0.000 1.078 275 L CA 1.041 55.875 54.840 -0.010 0.000 0.749 275 L CB -1.325 40.678 42.059 -0.094 0.000 0.901 275 L HN -0.024 nan 8.230 nan 0.000 0.433 276 F N -0.067 119.804 119.950 -0.132 0.000 2.069 276 F HA -0.227 4.301 4.527 0.002 0.000 0.298 276 F C 2.522 178.220 175.800 -0.170 0.000 1.113 276 F CA 1.443 59.340 58.000 -0.172 0.000 1.214 276 F CB -0.682 38.170 39.000 -0.247 0.000 0.978 276 F HN -0.166 nan 8.300 nan 0.000 0.474 277 V N -0.223 119.667 119.914 -0.039 0.000 2.287 277 V HA -0.346 3.775 4.120 0.001 0.000 0.248 277 V C 2.323 178.445 176.094 0.046 0.000 1.053 277 V CA 2.103 64.352 62.300 -0.084 0.000 1.027 277 V CB -0.850 30.842 31.823 -0.219 0.000 0.646 277 V HN 0.326 nan 8.190 nan 0.000 0.447 278 Q N 0.861 120.684 119.800 0.038 0.000 2.096 278 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 278 Q C 2.117 178.149 176.000 0.054 0.000 0.982 278 Q CA 2.483 58.318 55.803 0.053 0.000 0.850 278 Q CB -0.748 28.018 28.738 0.047 0.000 0.901 278 Q HN 0.590 nan 8.270 nan 0.000 0.422 279 A N 0.227 123.068 122.820 0.035 0.000 1.902 279 A HA -0.024 4.297 4.320 0.001 0.000 0.217 279 A C 2.302 179.935 177.584 0.082 0.000 1.181 279 A CA 1.996 54.051 52.037 0.029 0.000 0.623 279 A CB -1.167 17.806 19.000 -0.044 0.000 0.818 279 A HN 0.546 nan 8.150 nan 0.000 0.443 280 A N -1.019 121.885 122.820 0.141 0.000 1.902 280 A HA -0.180 4.141 4.320 0.001 0.000 0.217 280 A C 2.146 179.822 177.584 0.152 0.000 1.181 280 A CA 2.090 54.237 52.037 0.184 0.000 0.623 280 A CB -0.532 18.670 19.000 0.336 0.000 0.818 280 A HN 0.513 nan 8.150 nan 0.000 0.443 281 Q N -0.043 119.849 119.800 0.153 0.000 2.096 281 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 281 Q C 2.102 178.160 176.000 0.098 0.000 0.982 281 Q CA 2.361 58.241 55.803 0.128 0.000 0.850 281 Q CB -0.475 28.334 28.738 0.117 0.000 0.901 281 Q HN 0.761 nan 8.270 nan 0.000 0.422 282 Q N -0.605 119.240 119.800 0.075 0.000 2.084 282 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 282 Q C 1.916 177.948 176.000 0.053 0.000 0.978 282 Q CA 1.410 57.244 55.803 0.051 0.000 0.844 282 Q CB 0.004 28.752 28.738 0.016 0.000 0.898 282 Q HN 0.406 nan 8.270 nan 0.000 0.426 283 E N 0.737 120.967 120.200 0.049 0.000 2.106 283 E HA -0.185 4.166 4.350 0.001 0.000 0.192 283 E C 1.825 178.522 176.600 0.162 0.000 0.984 283 E CA 1.092 57.527 56.400 0.057 0.000 0.806 283 E CB -0.097 29.636 29.700 0.054 0.000 0.750 283 E HN 0.139 nan 8.360 nan 0.000 0.458 284 K N 1.825 122.305 120.400 0.132 0.000 2.001 284 K HA -0.133 4.188 4.320 0.001 0.000 0.208 284 K C 1.432 178.124 176.600 0.152 0.000 1.048 284 K CA 1.694 58.057 56.287 0.127 0.000 0.932 284 K CB -0.392 32.157 32.500 0.082 0.000 0.715 284 K HN -0.132 nan 8.250 nan 0.000 0.437 285 D N -0.169 120.316 120.400 0.142 0.000 2.228 285 D HA -0.197 4.444 4.640 0.001 0.000 0.203 285 D C 1.521 177.944 176.300 0.205 0.000 0.988 285 D CA 1.015 55.101 54.000 0.143 0.000 0.864 285 D CB -0.292 40.575 40.800 0.110 0.000 0.928 285 D HN 0.525 nan 8.370 nan 0.000 0.469 286 W N 1.647 122.955 121.300 0.013 0.000 2.494 286 W HA 0.126 4.787 4.660 0.001 0.000 0.286 286 W C 1.829 178.416 176.519 0.113 0.000 1.218 286 W CA 0.991 58.343 57.345 0.012 0.000 1.313 286 W CB -0.278 29.101 29.460 -0.134 0.000 1.105 286 W HN -0.053 nan 8.180 nan 0.000 0.561 287 A N 1.320 124.310 122.820 0.284 0.000 2.024 287 A HA -0.222 4.099 4.320 0.001 0.000 0.220 287 A C 1.665 179.384 177.584 0.225 0.000 1.164 287 A CA 2.087 54.284 52.037 0.266 0.000 0.643 287 A CB -0.795 18.350 19.000 0.241 0.000 0.806 287 A HN 0.231 nan 8.150 nan 0.000 0.451 288 D N -1.216 119.276 120.400 0.153 0.000 2.096 288 D HA -0.165 4.476 4.640 0.001 0.000 0.200 288 D C 1.697 178.071 176.300 0.124 0.000 0.980 288 D CA 1.523 55.605 54.000 0.136 0.000 0.860 288 D CB -0.810 40.064 40.800 0.124 0.000 1.005 288 D HN 0.419 nan 8.370 nan 0.000 0.449 289 Y N 1.243 121.503 120.300 -0.067 0.000 2.062 289 Y HA -0.265 4.286 4.550 0.001 0.000 0.273 289 Y C 2.543 178.330 175.900 -0.189 0.000 1.206 289 Y CA 1.340 59.360 58.100 -0.134 0.000 1.125 289 Y CB -0.785 37.553 38.460 -0.204 0.000 0.951 289 Y HN -0.011 nan 8.280 nan 0.000 0.501 290 L N -1.674 119.385 121.223 -0.272 0.000 2.129 290 L HA -0.270 4.071 4.340 0.001 0.000 0.212 290 L C 1.410 178.034 176.870 -0.410 0.000 1.087 290 L CA 1.405 55.992 54.840 -0.420 0.000 0.757 290 L CB -0.322 41.373 42.059 -0.607 0.000 0.896 290 L HN 0.186 nan 8.230 nan 0.000 0.434 291 F N -1.367 118.516 119.950 -0.113 0.000 2.664 291 F HA 0.118 4.646 4.527 0.002 0.000 0.303 291 F C 2.157 177.883 175.800 -0.123 0.000 1.092 291 F CA -0.203 57.752 58.000 -0.076 0.000 1.305 291 F CB -0.042 38.931 39.000 -0.044 0.000 1.054 291 F HN 0.014 nan 8.300 nan 0.000 0.565 292 R N 1.013 121.469 120.500 -0.074 0.000 2.127 292 R HA -0.065 4.276 4.340 0.001 0.000 0.217 292 R C 0.883 177.079 176.300 -0.173 0.000 1.074 292 R CA 1.873 57.898 56.100 -0.124 0.000 0.991 292 R CB -0.696 29.517 30.300 -0.145 0.000 0.895 292 R HN 0.288 nan 8.270 nan 0.000 0.450 293 D N -0.014 120.248 120.400 -0.230 0.000 2.340 293 D HA 0.162 4.802 4.640 0.001 0.000 0.220 293 D C 0.489 176.665 176.300 -0.206 0.000 1.039 293 D CA 0.636 54.510 54.000 -0.211 0.000 0.866 293 D CB 0.352 40.998 40.800 -0.258 0.000 0.913 293 D HN 0.402 nan 8.370 nan 0.000 0.523 294 G N -1.244 107.403 108.800 -0.254 0.000 2.384 294 G HA2 0.371 4.332 3.960 0.001 0.000 0.300 294 G HA3 0.371 4.332 3.960 0.001 0.000 0.300 294 G C -1.575 173.096 174.900 -0.382 0.000 1.582 294 G CA -0.816 43.935 45.100 -0.581 0.000 0.875 294 G HN 0.004 nan 8.290 nan 0.000 0.628 295 S N 2.189 117.697 115.700 -0.319 0.000 2.498 295 S HA 0.552 5.023 4.470 0.001 0.000 0.317 295 S C 0.655 175.442 174.600 0.312 0.000 1.090 295 S CA -0.687 57.650 58.200 0.228 0.000 1.089 295 S CB 1.443 64.769 63.200 0.211 0.000 0.997 295 S HN 0.675 nan 8.310 nan 0.000 0.470 296 M N 3.055 122.941 119.600 0.476 0.000 2.231 296 M HA 0.132 4.613 4.480 0.001 0.000 0.299 296 M C 0.046 176.451 176.300 0.174 0.000 1.076 296 M CA 0.545 56.025 55.300 0.300 0.000 1.152 296 M CB 0.098 32.803 32.600 0.175 0.000 1.414 296 M HN 0.652 nan 8.290 nan 0.000 0.439 297 I N 0.313 120.899 120.570 0.026 0.000 2.257 297 I HA 0.460 4.630 4.170 0.001 0.000 0.290 297 I C 0.666 176.732 176.117 -0.085 0.000 1.137 297 I CA -0.125 61.163 61.300 -0.021 0.000 1.255 297 I CB -0.574 37.410 38.000 -0.028 0.000 1.485 297 I HN 0.900 nan 8.210 nan 0.000 0.534 298 G N 4.029 112.802 108.800 -0.045 0.000 2.559 298 G HA2 0.001 3.962 3.960 0.001 0.000 0.202 298 G HA3 0.001 3.962 3.960 0.001 0.000 0.202 298 G C -0.857 174.051 174.900 0.013 0.000 0.992 298 G CA -0.420 44.630 45.100 -0.083 0.000 0.764 298 G HN 0.473 nan 8.290 nan 0.000 0.525 299 L N 0.881 122.134 121.223 0.050 0.000 2.582 299 L HA 0.799 5.140 4.340 0.001 0.000 0.257 299 L C -1.168 175.659 176.870 -0.071 0.000 0.974 299 L CA -0.237 54.648 54.840 0.074 0.000 0.851 299 L CB 2.167 44.350 42.059 0.207 0.000 1.424 299 L HN 0.658 nan 8.230 nan 0.000 0.412 300 N N -0.331 118.108 118.700 -0.435 0.000 3.227 300 N HA 0.339 5.080 4.740 0.001 0.000 0.241 300 N C -0.495 174.449 175.510 -0.944 0.000 1.480 300 N CA -0.483 52.023 53.050 -0.907 0.000 0.886 300 N CB 0.812 39.093 38.487 -0.342 0.000 1.406 300 N HN 0.415 nan 8.380 nan 0.000 0.514 301 K N -0.554 119.334 120.400 -0.853 0.000 2.127 301 K HA -0.156 4.165 4.320 0.001 0.000 0.208 301 K C 0.245 176.718 176.600 -0.211 0.000 1.047 301 K CA 2.050 58.093 56.287 -0.407 0.000 0.927 301 K CB -0.299 32.097 32.500 -0.172 0.000 0.716 301 K HN 0.514 nan 8.250 nan 0.000 0.450 302 D N 0.642 120.935 120.400 -0.178 0.000 2.183 302 D HA -0.039 4.601 4.640 0.001 0.000 0.205 302 D C 2.009 178.266 176.300 -0.072 0.000 0.962 302 D CA 0.807 54.749 54.000 -0.096 0.000 0.849 302 D CB 0.074 40.833 40.800 -0.068 0.000 0.978 302 D HN 0.116 nan 8.370 nan 0.000 0.488 303 I N 1.018 121.535 120.570 -0.087 0.000 2.202 303 I HA -0.193 3.978 4.170 0.001 0.000 0.242 303 I C 2.403 178.528 176.117 0.014 0.000 1.091 303 I CA 0.626 61.909 61.300 -0.028 0.000 1.368 303 I CB -0.431 37.564 38.000 -0.008 0.000 1.058 303 I HN 0.026 nan 8.210 nan 0.000 0.410 304 L N 0.786 121.996 121.223 -0.023 0.000 2.083 304 L HA -0.235 4.105 4.340 0.001 0.000 0.209 304 L C 2.850 179.786 176.870 0.111 0.000 1.083 304 L CA 1.554 56.444 54.840 0.083 0.000 0.752 304 L CB -1.257 40.844 42.059 0.070 0.000 0.899 304 L HN 0.401 nan 8.230 nan 0.000 0.433 305 C N -0.924 118.389 119.300 0.022 0.000 2.429 305 C HA -0.164 4.297 4.460 0.001 0.000 0.277 305 C C 2.848 177.809 174.990 -0.048 0.000 1.262 305 C CA 0.515 59.526 59.018 -0.012 0.000 1.733 305 C CB -0.607 27.109 27.740 -0.040 0.000 2.010 305 C HN 0.549 nan 8.230 nan 0.000 0.483 306 Q N -0.518 119.272 119.800 -0.016 0.000 2.050 306 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 306 Q C 1.950 177.983 176.000 0.055 0.000 0.980 306 Q CA 1.904 57.696 55.803 -0.018 0.000 0.840 306 Q CB -0.970 27.772 28.738 0.007 0.000 0.898 306 Q HN 0.904 nan 8.270 nan 0.000 0.424 307 Y N 1.279 121.581 120.300 0.003 0.000 2.128 307 Y HA -0.232 4.319 4.550 0.001 0.000 0.284 307 Y C 2.307 178.263 175.900 0.092 0.000 1.154 307 Y CA 1.078 59.228 58.100 0.084 0.000 1.149 307 Y CB -0.394 38.111 38.460 0.077 0.000 0.976 307 Y HN -0.143 nan 8.280 nan 0.000 0.505 308 V N 0.522 120.444 119.914 0.015 0.000 2.332 308 V HA -0.332 3.789 4.120 0.001 0.000 0.248 308 V C 2.220 178.209 176.094 -0.174 0.000 1.055 308 V CA 2.374 64.627 62.300 -0.078 0.000 1.038 308 V CB -0.590 31.228 31.823 -0.009 0.000 0.651 308 V HN 0.445 nan 8.190 nan 0.000 0.450 309 E N -1.008 119.016 120.200 -0.294 0.000 2.072 309 E HA -0.245 4.106 4.350 0.001 0.000 0.191 309 E C 2.133 178.676 176.600 -0.095 0.000 0.985 309 E CA 1.668 57.785 56.400 -0.472 0.000 0.801 309 E CB -0.274 29.013 29.700 -0.688 0.000 0.750 309 E HN 0.765 nan 8.360 nan 0.000 0.452 310 Y N 2.209 122.398 120.300 -0.185 0.000 2.114 310 Y HA -0.218 4.332 4.550 0.001 0.000 0.284 310 Y C 2.171 177.967 175.900 -0.173 0.000 1.143 310 Y CA 1.902 59.923 58.100 -0.131 0.000 1.135 310 Y CB -0.371 38.031 38.460 -0.097 0.000 0.980 310 Y HN 0.049 nan 8.280 nan 0.000 0.499 311 I N -2.330 117.928 120.570 -0.520 0.000 2.315 311 I HA -0.169 4.002 4.170 0.001 0.000 0.248 311 I C 2.045 177.957 176.117 -0.342 0.000 1.117 311 I CA 1.955 62.915 61.300 -0.565 0.000 1.404 311 I CB -1.172 36.513 38.000 -0.525 0.000 1.071 311 I HN 0.094 nan 8.210 nan 0.000 0.419 312 T N 1.322 115.766 114.554 -0.183 0.000 2.684 312 T HA -0.199 4.152 4.350 0.001 0.000 0.267 312 T C 1.753 176.329 174.700 -0.207 0.000 1.036 312 T CA 2.319 64.364 62.100 -0.092 0.000 1.148 312 T CB -0.729 68.233 68.868 0.156 0.000 0.863 312 T HN 0.518 nan 8.240 nan 0.000 0.436 313 N N 0.244 118.875 118.700 -0.115 0.000 2.120 313 N HA -0.029 4.712 4.740 0.001 0.000 0.188 313 N C 1.864 177.231 175.510 -0.239 0.000 1.024 313 N CA 0.944 53.907 53.050 -0.144 0.000 0.852 313 N CB -0.202 38.260 38.487 -0.042 0.000 1.003 313 N HN 0.324 nan 8.380 nan 0.000 0.424 314 I N 0.976 121.358 120.570 -0.313 0.000 2.179 314 I HA -0.232 3.939 4.170 0.001 0.000 0.242 314 I C 2.214 178.172 176.117 -0.266 0.000 1.088 314 I CA 0.825 61.944 61.300 -0.301 0.000 1.357 314 I CB -0.067 37.697 38.000 -0.394 0.000 1.051 314 I HN 0.100 nan 8.210 nan 0.000 0.409 315 R N 0.535 120.860 120.500 -0.291 0.000 2.083 315 R HA -0.120 4.221 4.340 0.001 0.000 0.237 315 R C 2.154 178.230 176.300 -0.373 0.000 1.137 315 R CA 1.619 57.565 56.100 -0.257 0.000 0.951 315 R CB -0.966 29.241 30.300 -0.155 0.000 0.851 315 R HN 0.405 nan 8.270 nan 0.000 0.434 316 M N 0.594 119.825 119.600 -0.616 0.000 2.159 316 M HA -0.180 4.301 4.480 0.001 0.000 0.263 316 M C 2.422 178.539 176.300 -0.305 0.000 1.063 316 M CA 1.773 56.683 55.300 -0.650 0.000 1.110 316 M CB -0.372 31.786 32.600 -0.736 0.000 1.374 316 M HN 0.123 nan 8.290 nan 0.000 0.411 317 Q N 1.027 120.685 119.800 -0.236 0.000 2.084 317 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 317 Q C 2.015 177.944 176.000 -0.118 0.000 0.978 317 Q CA 2.100 57.818 55.803 -0.143 0.000 0.844 317 Q CB -0.223 28.440 28.738 -0.124 0.000 0.898 317 Q HN 0.470 nan 8.270 nan 0.000 0.426 318 A N 0.311 123.051 122.820 -0.133 0.000 1.986 318 A HA -0.136 4.185 4.320 0.001 0.000 0.220 318 A C 1.818 179.357 177.584 -0.076 0.000 1.171 318 A CA 1.725 53.700 52.037 -0.102 0.000 0.640 318 A CB -0.611 18.327 19.000 -0.103 0.000 0.811 318 A HN 0.582 nan 8.150 nan 0.000 0.451 319 V N -4.205 115.674 119.914 -0.059 0.000 3.177 319 V HA 0.594 4.715 4.120 0.001 0.000 0.342 319 V C 1.067 177.166 176.094 0.010 0.000 1.379 319 V CA 0.165 62.461 62.300 -0.006 0.000 1.191 319 V CB -0.935 30.917 31.823 0.049 0.000 1.167 319 V HN 1.421 nan 8.190 nan 0.000 0.471 320 G N 0.984 109.771 108.800 -0.022 0.000 2.198 320 G HA2 -0.242 3.719 3.960 0.001 0.000 0.260 320 G HA3 -0.242 3.719 3.960 0.001 0.000 0.260 320 G C -0.119 174.786 174.900 0.007 0.000 1.025 320 G CA 0.764 45.859 45.100 -0.009 0.000 0.769 320 G HN 0.608 nan 8.290 nan 0.000 0.507 321 L N -0.073 121.143 121.223 -0.012 0.000 2.375 321 L HA 0.459 4.800 4.340 0.001 0.000 0.268 321 L C 0.494 177.381 176.870 0.028 0.000 1.058 321 L CA -1.176 53.685 54.840 0.037 0.000 0.803 321 L CB 0.631 42.692 42.059 0.004 0.000 1.212 321 L HN 0.042 nan 8.230 nan 0.000 0.451 322 D N 1.303 121.784 120.400 0.135 0.000 2.360 322 D HA 0.231 4.872 4.640 0.001 0.000 0.242 322 D C -0.122 176.235 176.300 0.094 0.000 1.184 322 D CA -0.194 53.865 54.000 0.098 0.000 0.930 322 D CB 1.272 42.107 40.800 0.058 0.000 1.161 322 D HN 0.220 nan 8.370 nan 0.000 0.447 323 L N 2.776 124.011 121.223 0.021 0.000 2.369 323 L HA 0.122 4.463 4.340 0.001 0.000 0.279 323 L C -1.049 175.802 176.870 -0.032 0.000 1.108 323 L CA -1.209 53.606 54.840 -0.042 0.000 0.852 323 L CB 0.608 42.655 42.059 -0.020 0.000 1.169 323 L HN 0.188 nan 8.230 nan 0.000 0.452 324 P HA 0.017 nan 4.420 nan 0.000 0.235 324 P C 0.042 177.076 177.300 -0.443 0.000 1.177 324 P CA 0.815 63.697 63.100 -0.364 0.000 0.785 324 P CB 0.376 31.505 31.700 -0.951 0.000 0.885 325 F N -0.324 119.633 119.950 0.012 0.000 2.631 325 F HA 0.453 4.980 4.527 0.001 0.000 0.350 325 F C 0.990 176.801 175.800 0.019 0.000 1.080 325 F CA -1.400 56.609 58.000 0.015 0.000 1.026 325 F CB -0.009 38.992 39.000 0.000 0.000 1.347 325 F HN -0.331 nan 8.300 nan 0.000 0.501 326 Q N 0.703 120.673 119.800 0.283 0.000 2.286 326 Q HA 0.251 4.592 4.340 0.001 0.000 0.257 326 Q C -0.857 175.223 176.000 0.134 0.000 0.941 326 Q CA -0.339 55.555 55.803 0.151 0.000 0.912 326 Q CB 0.839 29.644 28.738 0.111 0.000 1.192 326 Q HN 0.698 nan 8.270 nan 0.000 0.410 327 T N 5.280 119.894 114.554 0.101 0.000 2.888 327 T HA 0.301 4.652 4.350 0.001 0.000 0.301 327 T C -0.297 174.456 174.700 0.089 0.000 1.001 327 T CA 0.085 62.242 62.100 0.095 0.000 1.147 327 T CB 0.359 69.267 68.868 0.068 0.000 0.931 327 T HN 0.557 nan 8.240 nan 0.000 0.541 328 R N 0.754 121.324 120.500 0.117 0.000 2.692 328 R HA 0.444 4.785 4.340 0.001 0.000 0.269 328 R C -0.413 175.938 176.300 0.085 0.000 1.030 328 R CA -0.767 55.377 56.100 0.073 0.000 0.882 328 R CB 1.777 32.105 30.300 0.047 0.000 1.250 328 R HN 0.725 nan 8.270 nan 0.000 0.465 329 S N 0.669 116.355 115.700 -0.024 0.000 2.624 329 S HA 0.113 4.584 4.470 0.001 0.000 0.263 329 S C 0.205 174.517 174.600 -0.479 0.000 1.287 329 S CA -0.564 57.563 58.200 -0.122 0.000 0.990 329 S CB 0.880 64.040 63.200 -0.067 0.000 0.950 329 S HN 0.563 nan 8.310 nan 0.000 0.561 330 N N 1.955 120.178 118.700 -0.795 0.000 2.411 330 N HA 0.158 4.898 4.740 0.001 0.000 0.261 330 N C -1.443 173.787 175.510 -0.467 0.000 1.248 330 N CA -1.734 50.632 53.050 -1.140 0.000 0.885 330 N CB 0.823 38.868 38.487 -0.736 0.000 1.062 330 N HN 0.449 nan 8.380 nan 0.000 0.471 331 P HA 0.015 nan 4.420 nan 0.000 0.225 331 P C 0.295 177.515 177.300 -0.133 0.000 1.156 331 P CA 1.022 64.040 63.100 -0.137 0.000 0.787 331 P CB 0.009 31.684 31.700 -0.042 0.000 0.802 332 I N -4.506 115.906 120.570 -0.262 0.000 2.956 332 I HA 0.398 4.569 4.170 0.001 0.000 0.311 332 I C -2.039 173.686 176.117 -0.653 0.000 1.436 332 I CA -2.646 58.322 61.300 -0.553 0.000 0.872 332 I CB 1.407 38.842 38.000 -0.942 0.000 2.099 332 I HN -0.329 nan 8.210 nan 0.000 0.624 333 P HA -0.193 nan 4.420 nan 0.000 0.220 333 P C 1.538 178.789 177.300 -0.081 0.000 1.144 333 P CA 1.639 64.653 63.100 -0.144 0.000 0.800 333 P CB -0.259 31.414 31.700 -0.044 0.000 0.772 334 W N -0.468 120.861 121.300 0.048 0.000 2.421 334 W HA -0.044 4.617 4.660 0.001 0.000 0.270 334 W C 1.672 178.283 176.519 0.154 0.000 1.233 334 W CA -0.080 57.312 57.345 0.078 0.000 1.226 334 W CB -1.682 27.832 29.460 0.089 0.000 1.121 334 W HN -0.087 nan 8.180 nan 0.000 0.579 335 I N 2.533 122.913 120.570 -0.316 0.000 2.335 335 I HA -0.349 3.822 4.170 0.001 0.000 0.251 335 I C 1.966 178.167 176.117 0.139 0.000 1.129 335 I CA 1.536 62.778 61.300 -0.098 0.000 1.402 335 I CB -0.371 37.366 38.000 -0.439 0.000 1.069 335 I HN -0.116 nan 8.210 nan 0.000 0.424 336 N N 0.345 119.072 118.700 0.045 0.000 2.334 336 N HA -0.178 4.562 4.740 0.001 0.000 0.187 336 N C 1.601 177.065 175.510 -0.076 0.000 1.016 336 N CA 1.675 54.740 53.050 0.026 0.000 0.879 336 N CB -0.591 37.908 38.487 0.021 0.000 0.965 336 N HN 0.367 nan 8.380 nan 0.000 0.438 337 T N -1.000 113.456 114.554 -0.162 0.000 2.962 337 T HA -0.068 4.283 4.350 0.001 0.000 0.270 337 T C 1.024 175.259 174.700 -0.775 0.000 1.088 337 T CA 0.793 62.607 62.100 -0.476 0.000 1.127 337 T CB -0.144 68.352 68.868 -0.621 0.000 0.883 337 T HN 0.457 nan 8.240 nan 0.000 0.493 338 W N 0.372 121.476 121.300 -0.325 0.000 3.058 338 W HA 0.432 5.093 4.660 0.002 0.000 0.306 338 W C 0.120 176.357 176.519 -0.469 0.000 1.188 338 W CA -0.474 56.472 57.345 -0.664 0.000 1.651 338 W CB 0.190 28.608 29.460 -1.738 0.000 1.051 338 W HN 0.002 nan 8.180 nan 0.000 0.592 339 L N 2.344 123.546 121.223 -0.036 0.000 2.407 339 L HA 0.152 4.493 4.340 0.001 0.000 0.261 339 L C 1.567 178.438 176.870 0.001 0.000 1.108 339 L CA -0.401 54.478 54.840 0.066 0.000 0.995 339 L CB 0.291 42.490 42.059 0.234 0.000 1.349 339 L HN -0.095 nan 8.230 nan 0.000 0.423 340 V N -1.500 118.374 119.914 -0.067 0.000 2.913 340 V HA -0.070 4.051 4.120 0.001 0.000 0.260 340 V C 1.389 177.464 176.094 -0.031 0.000 1.098 340 V CA 0.620 62.871 62.300 -0.082 0.000 1.121 340 V CB -0.299 31.442 31.823 -0.137 0.000 0.714 340 V HN 0.595 nan 8.190 nan 0.000 0.487 341 S N 0.000 115.707 115.700 0.012 0.000 2.498 341 S HA 0.000 4.471 4.470 0.001 0.000 0.327 341 S CA 0.000 58.235 58.200 0.059 0.000 1.107 341 S CB 0.000 63.266 63.200 0.110 0.000 0.593 341 S HN 0.000 nan 8.310 nan 0.000 0.517