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 1pfr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SYTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV AFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV 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 0.000 177.459 177.584 -0.208 0.000 1.274 1 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 1 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 2 Y N 0.773 120.810 120.300 -0.438 0.000 2.360 2 Y HA 0.722 5.272 4.550 0.001 0.000 0.337 2 Y C 0.001 175.752 175.900 -0.249 0.000 1.039 2 Y CA 0.164 57.944 58.100 -0.534 0.000 1.109 2 Y CB 1.555 39.507 38.460 -0.846 0.000 1.201 2 Y HN 0.231 nan 8.280 nan 0.000 0.458 3 T N 2.576 116.447 114.554 -1.138 0.000 2.906 3 T HA 0.247 4.597 4.350 0.001 0.000 0.295 3 T C 0.645 174.792 174.700 -0.922 0.000 1.061 3 T CA -0.010 61.624 62.100 -0.777 0.000 1.000 3 T CB 1.182 69.837 68.868 -0.354 0.000 1.103 3 T HN 0.784 nan 8.240 nan 0.000 0.486 4 T N 0.942 115.249 114.554 -0.411 0.000 3.160 4 T HA 0.244 4.594 4.350 0.001 0.000 0.257 4 T C 0.090 174.787 174.700 -0.004 0.000 1.147 4 T CA 0.147 62.155 62.100 -0.153 0.000 1.064 4 T CB -0.452 68.426 68.868 0.016 0.000 0.949 4 T HN 0.463 nan 8.240 nan 0.000 0.526 5 F N 2.516 122.348 119.950 -0.198 0.000 3.588 5 F HA 0.336 4.863 4.527 0.001 0.000 0.396 5 F C -0.367 175.353 175.800 -0.133 0.000 1.213 5 F CA -1.255 56.667 58.000 -0.131 0.000 1.387 5 F CB 0.686 39.633 39.000 -0.089 0.000 2.059 5 F HN 0.159 nan 8.300 nan 0.000 0.754 6 S N 2.848 118.344 115.700 -0.340 0.000 2.562 6 S HA 0.117 4.588 4.470 0.001 0.000 0.281 6 S C 0.657 175.147 174.600 -0.183 0.000 1.333 6 S CA -0.441 57.623 58.200 -0.226 0.000 1.052 6 S CB 1.741 64.801 63.200 -0.233 0.000 0.884 6 S HN 0.832 nan 8.310 nan 0.000 0.506 7 Q N 0.936 120.715 119.800 -0.035 0.000 2.403 7 Q HA 0.114 4.455 4.340 0.001 0.000 0.203 7 Q C -0.206 175.794 176.000 -0.001 0.000 0.932 7 Q CA 0.304 56.132 55.803 0.041 0.000 0.945 7 Q CB 0.294 29.064 28.738 0.054 0.000 1.045 7 Q HN 0.780 nan 8.270 nan 0.000 0.511 8 T N 1.298 115.823 114.554 -0.049 0.000 2.749 8 T HA 0.101 4.452 4.350 0.001 0.000 0.295 8 T C -0.386 174.282 174.700 -0.054 0.000 0.936 8 T CA -0.358 61.718 62.100 -0.040 0.000 1.060 8 T CB 0.841 69.686 68.868 -0.038 0.000 0.904 8 T HN 0.029 nan 8.240 nan 0.000 0.500 9 K N 4.732 125.114 120.400 -0.029 0.000 2.363 9 K HA 0.102 4.422 4.320 0.001 0.000 0.289 9 K C 0.065 176.644 176.600 -0.035 0.000 1.063 9 K CA -0.175 56.093 56.287 -0.032 0.000 0.967 9 K CB 0.035 32.529 32.500 -0.010 0.000 0.987 9 K HN 0.862 nan 8.250 nan 0.000 0.473 10 N N 1.416 120.085 118.700 -0.051 0.000 2.381 10 N HA 0.122 4.863 4.740 0.001 0.000 0.294 10 N C -1.307 174.179 175.510 -0.039 0.000 1.216 10 N CA -1.051 51.975 53.050 -0.040 0.000 0.803 10 N CB 1.474 39.936 38.487 -0.041 0.000 1.372 10 N HN 0.243 nan 8.380 nan 0.000 0.500 11 D N 0.642 121.025 120.400 -0.028 0.000 2.422 11 D HA 0.057 4.697 4.640 0.001 0.000 0.227 11 D C 0.418 176.697 176.300 -0.034 0.000 1.190 11 D CA 0.145 54.128 54.000 -0.029 0.000 0.905 11 D CB 0.902 41.690 40.800 -0.020 0.000 1.034 11 D HN 0.560 nan 8.370 nan 0.000 0.507 12 Q N 2.393 122.165 119.800 -0.047 0.000 2.364 12 Q HA -0.072 4.268 4.340 0.001 0.000 0.209 12 Q C 1.726 177.695 176.000 -0.052 0.000 0.977 12 Q CA 0.793 56.564 55.803 -0.053 0.000 0.885 12 Q CB 0.373 29.069 28.738 -0.069 0.000 0.941 12 Q HN 0.625 nan 8.270 nan 0.000 0.464 13 L N -0.152 121.039 121.223 -0.054 0.000 2.240 13 L HA -0.104 4.237 4.340 0.001 0.000 0.211 13 L C 1.882 178.712 176.870 -0.067 0.000 1.106 13 L CA 0.906 55.703 54.840 -0.072 0.000 0.793 13 L CB -0.055 41.966 42.059 -0.064 0.000 0.927 13 L HN 0.052 nan 8.230 nan 0.000 0.446 14 K N -0.273 120.105 120.400 -0.037 0.000 2.426 14 K HA 0.012 4.333 4.320 0.001 0.000 0.193 14 K C 0.334 176.937 176.600 0.006 0.000 1.028 14 K CA -0.044 56.233 56.287 -0.017 0.000 1.047 14 K CB 0.313 32.809 32.500 -0.006 0.000 0.821 14 K HN 0.041 nan 8.250 nan 0.000 0.513 15 E N 1.779 121.982 120.200 0.005 0.000 2.343 15 E HA 0.088 4.438 4.350 0.001 0.000 0.269 15 E C -2.370 174.267 176.600 0.062 0.000 1.047 15 E CA -2.380 54.040 56.400 0.035 0.000 0.874 15 E CB 0.702 30.413 29.700 0.017 0.000 1.033 15 E HN -0.079 nan 8.360 nan 0.000 0.409 16 P HA 0.005 nan 4.420 nan 0.000 0.275 16 P C 0.385 177.751 177.300 0.109 0.000 1.266 16 P CA -0.034 63.156 63.100 0.150 0.000 0.793 16 P CB 0.640 32.461 31.700 0.201 0.000 1.074 17 M N -1.114 118.550 119.600 0.106 0.000 2.229 17 M HA -0.013 4.468 4.480 0.001 0.000 0.264 17 M C 0.112 176.146 176.300 -0.443 0.000 1.063 17 M CA 1.956 57.155 55.300 -0.167 0.000 1.114 17 M CB -0.221 32.203 32.600 -0.293 0.000 1.387 17 M HN 0.237 nan 8.290 nan 0.000 0.420 18 F N -1.932 118.062 119.950 0.073 0.000 2.588 18 F HA 0.347 4.875 4.527 0.001 0.000 0.314 18 F C -0.159 175.677 175.800 0.059 0.000 1.069 18 F CA -1.153 56.788 58.000 -0.098 0.000 0.931 18 F CB 1.201 40.026 39.000 -0.292 0.000 1.260 18 F HN -0.000 nan 8.300 nan 0.000 0.465 19 F N -0.707 119.459 119.950 0.360 0.000 2.884 19 F HA -0.152 4.375 4.527 0.001 0.000 0.294 19 F C 0.915 176.893 175.800 0.297 0.000 0.723 19 F CA 0.379 58.561 58.000 0.304 0.000 1.294 19 F CB -1.755 37.315 39.000 0.118 0.000 1.551 19 F HN 0.604 nan 8.300 nan 0.000 0.363 20 G N -0.597 108.409 108.800 0.344 0.000 2.606 20 G HA2 0.458 4.419 3.960 0.001 0.000 0.262 20 G HA3 0.458 4.419 3.960 0.001 0.000 0.262 20 G C -0.391 174.635 174.900 0.209 0.000 1.394 20 G CA -0.300 44.945 45.100 0.241 0.000 1.044 20 G HN 0.294 nan 8.290 nan 0.000 0.553 21 Q N 0.263 120.134 119.800 0.119 0.000 2.332 21 Q HA 0.245 4.586 4.340 0.001 0.000 0.263 21 Q C -2.219 173.806 176.000 0.043 0.000 0.979 21 Q CA -1.209 54.634 55.803 0.067 0.000 0.885 21 Q CB 0.801 29.542 28.738 0.005 0.000 1.218 21 Q HN 0.083 nan 8.270 nan 0.000 0.405 22 P HA -0.062 nan 4.420 nan 0.000 0.267 22 P C -1.075 176.169 177.300 -0.092 0.000 1.200 22 P CA -0.127 62.972 63.100 -0.000 0.000 0.772 22 P CB 0.497 32.124 31.700 -0.120 0.000 0.855 23 V N 3.521 123.391 119.914 -0.072 0.000 2.529 23 V HA -0.042 4.079 4.120 0.001 0.000 0.292 23 V C 1.448 177.392 176.094 -0.249 0.000 1.028 23 V CA 0.418 62.638 62.300 -0.133 0.000 1.074 23 V CB -0.087 31.690 31.823 -0.078 0.000 0.958 23 V HN 0.671 nan 8.190 nan 0.000 0.481 24 N N 5.021 123.479 118.700 -0.402 0.000 2.358 24 N HA -0.004 4.737 4.740 0.001 0.000 0.209 24 N C 0.623 175.883 175.510 -0.416 0.000 1.033 24 N CA 0.387 52.948 53.050 -0.814 0.000 1.021 24 N CB -0.333 37.324 38.487 -1.383 0.000 1.244 24 N HN 0.466 nan 8.380 nan 0.000 0.523 25 V N 0.354 120.113 119.914 -0.259 0.000 2.530 25 V HA 0.632 4.753 4.120 0.001 0.000 0.282 25 V C -0.450 175.581 176.094 -0.105 0.000 1.048 25 V CA -0.928 61.352 62.300 -0.033 0.000 0.997 25 V CB 0.109 31.942 31.823 0.017 0.000 0.987 25 V HN 0.597 nan 8.190 nan 0.000 0.477 26 A N 8.435 131.203 122.820 -0.087 0.000 2.391 26 A HA 0.712 5.033 4.320 0.001 0.000 0.316 26 A C 0.253 177.592 177.584 -0.409 0.000 1.381 26 A CA -0.635 51.253 52.037 -0.248 0.000 0.998 26 A CB -0.047 18.895 19.000 -0.098 0.000 1.147 26 A HN 0.999 nan 8.150 nan 0.000 0.545 27 R N 1.192 121.353 120.500 -0.565 0.000 2.854 27 R HA 0.689 5.030 4.340 0.001 0.000 0.271 27 R C -1.563 174.327 176.300 -0.684 0.000 0.994 27 R CA -0.761 55.084 56.100 -0.426 0.000 0.945 27 R CB 0.970 31.168 30.300 -0.170 0.000 1.194 27 R HN 0.428 nan 8.270 nan 0.000 0.476 28 Y N 0.164 120.476 120.300 0.021 0.000 2.742 28 Y HA 0.131 4.682 4.550 0.001 0.000 0.248 28 Y C 0.323 176.232 175.900 0.016 0.000 1.132 28 Y CA -0.642 57.473 58.100 0.025 0.000 1.142 28 Y CB 0.666 39.144 38.460 0.029 0.000 1.222 28 Y HN 0.766 nan 8.280 nan 0.000 0.575 29 D N -0.003 120.454 120.400 0.094 0.000 2.348 29 D HA -0.032 4.608 4.640 0.001 0.000 0.211 29 D C 0.317 176.641 176.300 0.040 0.000 0.998 29 D CA 0.428 54.467 54.000 0.066 0.000 0.873 29 D CB 0.377 41.201 40.800 0.039 0.000 0.925 29 D HN 0.571 nan 8.370 nan 0.000 0.524 30 Q N -0.186 119.631 119.800 0.028 0.000 2.435 30 Q HA 0.426 4.767 4.340 0.001 0.000 0.282 30 Q C -1.496 174.510 176.000 0.010 0.000 1.020 30 Q CA -1.031 54.778 55.803 0.010 0.000 0.820 30 Q CB 1.900 30.632 28.738 -0.010 0.000 1.436 30 Q HN -0.028 nan 8.270 nan 0.000 0.395 31 Q N 0.897 120.699 119.800 0.003 0.000 2.418 31 Q HA 0.326 4.667 4.340 0.001 0.000 0.282 31 Q C -0.747 175.224 176.000 -0.049 0.000 1.044 31 Q CA -0.903 54.905 55.803 0.009 0.000 0.813 31 Q CB 2.036 30.815 28.738 0.069 0.000 1.428 31 Q HN 0.870 nan 8.270 nan 0.000 0.402 32 K N 0.505 120.842 120.400 -0.105 0.000 2.116 32 K HA 0.045 4.366 4.320 0.001 0.000 0.203 32 K C -0.503 175.834 176.600 -0.438 0.000 1.052 32 K CA 1.051 57.146 56.287 -0.320 0.000 0.952 32 K CB 0.399 32.619 32.500 -0.467 0.000 0.729 32 K HN 0.511 nan 8.250 nan 0.000 0.446 33 Y N 0.775 121.123 120.300 0.081 0.000 2.363 33 Y HA 0.131 4.681 4.550 0.001 0.000 0.325 33 Y C 0.108 175.976 175.900 -0.053 0.000 0.984 33 Y CA -1.339 56.771 58.100 0.016 0.000 1.248 33 Y CB 1.574 40.075 38.460 0.069 0.000 1.116 33 Y HN 0.014 nan 8.280 nan 0.000 0.470 34 D N 1.781 122.196 120.400 0.025 0.000 2.221 34 D HA -0.200 4.440 4.640 0.001 0.000 0.204 34 D C 2.057 178.266 176.300 -0.153 0.000 0.982 34 D CA 1.314 55.290 54.000 -0.039 0.000 0.857 34 D CB 0.253 41.025 40.800 -0.047 0.000 0.934 34 D HN 0.620 nan 8.370 nan 0.000 0.475 35 I N -0.069 120.309 120.570 -0.320 0.000 2.151 35 I HA -0.292 3.879 4.170 0.001 0.000 0.243 35 I C 1.717 177.459 176.117 -0.624 0.000 1.080 35 I CA 1.435 62.373 61.300 -0.605 0.000 1.339 35 I CB -0.591 36.793 38.000 -1.027 0.000 1.039 35 I HN -0.071 nan 8.210 nan 0.000 0.409 36 F N 0.756 120.576 119.950 -0.216 0.000 2.171 36 F HA -0.162 4.366 4.527 0.001 0.000 0.300 36 F C 2.536 178.245 175.800 -0.152 0.000 1.090 36 F CA 1.546 59.399 58.000 -0.244 0.000 1.293 36 F CB -1.244 37.734 39.000 -0.036 0.000 1.013 36 F HN 0.180 nan 8.300 nan 0.000 0.486 37 E N 1.081 121.329 120.200 0.079 0.000 2.072 37 E HA -0.173 4.177 4.350 0.001 0.000 0.191 37 E C 1.942 178.515 176.600 -0.045 0.000 0.985 37 E CA 1.537 57.979 56.400 0.071 0.000 0.801 37 E CB -0.279 29.470 29.700 0.082 0.000 0.750 37 E HN 0.270 nan 8.360 nan 0.000 0.452 38 K N -0.146 120.175 120.400 -0.132 0.000 2.103 38 K HA -0.086 4.235 4.320 0.001 0.000 0.207 38 K C 2.222 178.686 176.600 -0.225 0.000 1.048 38 K CA 1.350 57.535 56.287 -0.169 0.000 0.930 38 K CB -0.205 32.173 32.500 -0.203 0.000 0.716 38 K HN 0.199 nan 8.250 nan 0.000 0.444 39 L N 0.646 121.650 121.223 -0.364 0.000 2.093 39 L HA -0.178 4.163 4.340 0.001 0.000 0.208 39 L C 2.222 178.945 176.870 -0.244 0.000 1.085 39 L CA 1.059 55.562 54.840 -0.561 0.000 0.755 39 L CB -0.331 40.914 42.059 -1.357 0.000 0.904 39 L HN 0.191 nan 8.230 nan 0.000 0.435 40 I N -0.427 120.138 120.570 -0.008 0.000 2.252 40 I HA -0.264 3.906 4.170 0.001 0.000 0.245 40 I C 2.383 178.555 176.117 0.092 0.000 1.102 40 I CA 1.250 62.698 61.300 0.246 0.000 1.385 40 I CB -0.299 37.834 38.000 0.223 0.000 1.064 40 I HN 0.265 nan 8.210 nan 0.000 0.414 41 E N 1.072 121.265 120.200 -0.012 0.000 2.038 41 E HA -0.240 4.111 4.350 0.001 0.000 0.195 41 E C 2.214 178.757 176.600 -0.095 0.000 1.000 41 E CA 1.310 57.682 56.400 -0.047 0.000 0.803 41 E CB -0.032 29.632 29.700 -0.060 0.000 0.750 41 E HN 0.400 nan 8.360 nan 0.000 0.448 42 K N 0.407 120.695 120.400 -0.186 0.000 2.057 42 K HA -0.206 4.114 4.320 0.001 0.000 0.207 42 K C 2.306 178.596 176.600 -0.517 0.000 1.049 42 K CA 1.210 57.239 56.287 -0.430 0.000 0.931 42 K CB -0.110 32.068 32.500 -0.536 0.000 0.714 42 K HN -0.038 nan 8.250 nan 0.000 0.440 43 Q N 1.409 121.125 119.800 -0.139 0.000 2.135 43 Q HA -0.103 4.238 4.340 0.001 0.000 0.204 43 Q C 1.830 177.947 176.000 0.194 0.000 0.981 43 Q CA 1.421 57.299 55.803 0.125 0.000 0.856 43 Q CB -0.191 28.828 28.738 0.469 0.000 0.902 43 Q HN 0.293 nan 8.270 nan 0.000 0.425 44 L N -0.097 121.210 121.223 0.141 0.000 2.093 44 L HA -0.122 4.218 4.340 0.001 0.000 0.208 44 L C 2.468 179.459 176.870 0.202 0.000 1.085 44 L CA 1.296 56.237 54.840 0.167 0.000 0.755 44 L CB -0.754 41.347 42.059 0.070 0.000 0.904 44 L HN 0.323 nan 8.230 nan 0.000 0.435 45 S N -0.381 115.389 115.700 0.116 0.000 2.423 45 S HA -0.106 4.365 4.470 0.001 0.000 0.231 45 S C 1.680 176.535 174.600 0.424 0.000 1.014 45 S CA 0.730 59.041 58.200 0.187 0.000 0.965 45 S CB -0.434 62.818 63.200 0.087 0.000 0.785 45 S HN 0.265 nan 8.310 nan 0.000 0.495 46 F N 1.207 121.309 119.950 0.253 0.000 2.797 46 F HA 0.432 4.960 4.527 0.001 0.000 0.302 46 F C 0.680 176.733 175.800 0.422 0.000 1.130 46 F CA -2.354 55.825 58.000 0.297 0.000 1.387 46 F CB -1.473 37.709 39.000 0.303 0.000 1.107 46 F HN 0.177 nan 8.300 nan 0.000 0.577 47 F N 3.487 123.686 119.950 0.415 0.000 2.568 47 F HA 0.010 4.538 4.527 0.001 0.000 0.394 47 F C 0.218 176.223 175.800 0.343 0.000 1.032 47 F CA -0.198 57.973 58.000 0.285 0.000 1.242 47 F CB 0.194 39.307 39.000 0.189 0.000 0.966 47 F HN 0.126 nan 8.300 nan 0.000 0.560 48 W N 5.846 126.669 121.300 -0.795 0.000 3.075 48 W HA 0.632 5.293 4.660 0.001 0.000 0.334 48 W C -1.754 174.297 176.519 -0.780 0.000 1.243 48 W CA -1.307 55.674 57.345 -0.606 0.000 1.170 48 W CB 1.007 30.320 29.460 -0.244 0.000 1.452 48 W HN 0.413 nan 8.180 nan 0.000 0.572 49 R N 1.272 121.655 120.500 -0.195 0.000 2.534 49 R HA 0.302 4.643 4.340 0.001 0.000 0.301 49 R C -1.835 174.494 176.300 0.048 0.000 0.961 49 R CA -1.647 54.315 56.100 -0.231 0.000 0.871 49 R CB 2.792 33.010 30.300 -0.138 0.000 1.170 49 R HN 0.017 nan 8.270 nan 0.000 0.446 50 P HA -0.168 nan 4.420 nan 0.000 0.216 50 P C 0.287 177.426 177.300 -0.268 0.000 1.150 50 P CA 1.229 64.367 63.100 0.063 0.000 0.837 50 P CB 0.375 32.060 31.700 -0.026 0.000 0.786 51 E N 0.273 120.267 120.200 -0.343 0.000 2.219 51 E HA -0.224 4.126 4.350 0.001 0.000 0.198 51 E C 1.610 178.103 176.600 -0.178 0.000 0.998 51 E CA 1.430 57.596 56.400 -0.390 0.000 0.818 51 E CB -0.926 28.664 29.700 -0.183 0.000 0.741 51 E HN 0.620 nan 8.360 nan 0.000 0.477 52 E N 0.206 120.369 120.200 -0.062 0.000 2.437 52 E HA 0.082 4.433 4.350 0.001 0.000 0.189 52 E C -0.417 176.209 176.600 0.042 0.000 1.054 52 E CA -0.067 56.339 56.400 0.009 0.000 0.874 52 E CB 0.447 30.165 29.700 0.031 0.000 1.011 52 E HN -0.071 nan 8.360 nan 0.000 0.474 53 V N 3.160 123.113 119.914 0.065 0.000 2.398 53 V HA 0.076 4.196 4.120 0.001 0.000 0.286 53 V C -0.211 175.994 176.094 0.186 0.000 1.026 53 V CA -0.974 61.389 62.300 0.105 0.000 0.868 53 V CB 1.458 33.347 31.823 0.109 0.000 0.982 53 V HN 0.316 nan 8.190 nan 0.000 0.443 54 D N 5.133 125.608 120.400 0.125 0.000 2.325 54 D HA 0.104 4.745 4.640 0.001 0.000 0.251 54 D C 0.410 176.762 176.300 0.085 0.000 1.196 54 D CA -0.252 53.822 54.000 0.123 0.000 0.866 54 D CB 2.116 42.963 40.800 0.078 0.000 1.101 54 D HN 0.235 nan 8.370 nan 0.000 0.476 55 V N 3.118 123.066 119.914 0.056 0.000 3.647 55 V HA -0.146 3.974 4.120 0.001 0.000 0.279 55 V C 2.400 178.464 176.094 -0.050 0.000 1.314 55 V CA 0.909 63.186 62.300 -0.039 0.000 1.125 55 V CB -0.326 31.385 31.823 -0.187 0.000 0.907 55 V HN 0.697 nan 8.190 nan 0.000 0.434 56 S N 0.993 116.681 115.700 -0.020 0.000 2.380 56 S HA -0.308 4.162 4.470 0.001 0.000 0.229 56 S C 2.030 176.615 174.600 -0.025 0.000 1.043 56 S CA 1.426 59.614 58.200 -0.020 0.000 1.038 56 S CB -0.476 62.725 63.200 0.001 0.000 0.872 56 S HN 0.530 nan 8.310 nan 0.000 0.456 57 R N 1.281 121.769 120.500 -0.021 0.000 2.280 57 R HA -0.020 4.321 4.340 0.001 0.000 0.207 57 R C 0.640 176.910 176.300 -0.050 0.000 1.043 57 R CA 1.003 57.086 56.100 -0.028 0.000 1.006 57 R CB -0.619 29.670 30.300 -0.019 0.000 0.885 57 R HN 0.400 nan 8.270 nan 0.000 0.467 58 D N -0.091 120.270 120.400 -0.065 0.000 2.310 58 D HA -0.141 4.499 4.640 0.001 0.000 0.212 58 D C 1.788 178.028 176.300 -0.101 0.000 0.965 58 D CA 0.705 54.639 54.000 -0.109 0.000 0.879 58 D CB 0.018 40.742 40.800 -0.127 0.000 0.921 58 D HN 0.131 nan 8.370 nan 0.000 0.510 59 R N 0.886 121.348 120.500 -0.063 0.000 2.073 59 R HA -0.048 4.292 4.340 0.001 0.000 0.234 59 R C 1.888 178.184 176.300 -0.007 0.000 1.134 59 R CA 1.201 57.284 56.100 -0.028 0.000 0.952 59 R CB -0.494 29.790 30.300 -0.026 0.000 0.850 59 R HN 0.125 nan 8.270 nan 0.000 0.433 60 I N 0.857 121.409 120.570 -0.030 0.000 2.315 60 I HA -0.178 3.992 4.170 0.001 0.000 0.248 60 I C 1.170 177.246 176.117 -0.067 0.000 1.117 60 I CA 1.377 62.653 61.300 -0.039 0.000 1.404 60 I CB -0.808 37.169 38.000 -0.038 0.000 1.071 60 I HN 0.208 nan 8.210 nan 0.000 0.419 61 D N 0.683 121.031 120.400 -0.087 0.000 2.097 61 D HA -0.232 4.409 4.640 0.001 0.000 0.195 61 D C 2.025 178.216 176.300 -0.181 0.000 0.989 61 D CA 1.321 55.240 54.000 -0.134 0.000 0.827 61 D CB -0.613 40.090 40.800 -0.163 0.000 0.966 61 D HN 0.354 nan 8.370 nan 0.000 0.456 62 Y N 1.260 121.368 120.300 -0.321 0.000 2.181 62 Y HA -0.231 4.320 4.550 0.001 0.000 0.288 62 Y C 2.296 178.063 175.900 -0.222 0.000 1.146 62 Y CA 1.522 59.401 58.100 -0.367 0.000 1.164 62 Y CB -0.231 38.004 38.460 -0.375 0.000 0.982 62 Y HN -0.156 nan 8.280 nan 0.000 0.515 63 Q N 0.676 120.382 119.800 -0.156 0.000 2.181 63 Q HA -0.102 4.239 4.340 0.001 0.000 0.205 63 Q C 2.062 177.917 176.000 -0.242 0.000 0.980 63 Q CA 1.745 57.427 55.803 -0.201 0.000 0.862 63 Q CB -0.607 28.096 28.738 -0.058 0.000 0.905 63 Q HN 0.558 nan 8.270 nan 0.000 0.429 64 A N -0.954 121.744 122.820 -0.204 0.000 2.218 64 A HA 0.193 4.513 4.320 0.001 0.000 0.209 64 A C 0.534 177.998 177.584 -0.200 0.000 1.168 64 A CA -0.202 51.733 52.037 -0.169 0.000 0.804 64 A CB -0.200 18.731 19.000 -0.115 0.000 0.834 64 A HN 0.317 nan 8.150 nan 0.000 0.482 65 L N 0.600 121.648 121.223 -0.291 0.000 2.482 65 L HA 0.177 4.518 4.340 0.001 0.000 0.273 65 L C -2.124 174.594 176.870 -0.253 0.000 1.228 65 L CA -1.655 53.023 54.840 -0.269 0.000 0.827 65 L CB 0.081 41.926 42.059 -0.357 0.000 1.099 65 L HN 0.047 nan 8.230 nan 0.000 0.494 66 P HA 0.050 nan 4.420 nan 0.000 0.272 66 P C 0.109 177.262 177.300 -0.246 0.000 1.223 66 P CA -0.244 62.739 63.100 -0.195 0.000 0.784 66 P CB 0.764 32.346 31.700 -0.197 0.000 0.923 67 E N 1.337 121.452 120.200 -0.141 0.000 2.070 67 E HA -0.259 4.092 4.350 0.001 0.000 0.197 67 E C 1.752 178.303 176.600 -0.083 0.000 1.004 67 E CA 1.655 57.992 56.400 -0.105 0.000 0.805 67 E CB -0.630 29.045 29.700 -0.042 0.000 0.744 67 E HN 0.574 nan 8.360 nan 0.000 0.451 68 H N -0.655 118.385 119.070 -0.050 0.000 2.521 68 H HA 0.048 4.605 4.556 0.001 0.000 0.286 68 H C 1.365 176.694 175.328 0.001 0.000 1.034 68 H CA 1.273 57.297 56.048 -0.040 0.000 1.278 68 H CB 0.023 29.734 29.762 -0.085 0.000 1.386 68 H HN 0.296 nan 8.280 nan 0.000 0.567 69 E N 1.076 120.938 120.200 -0.563 0.000 2.170 69 E HA -0.032 4.319 4.350 0.001 0.000 0.191 69 E C 2.072 178.681 176.600 0.014 0.000 0.981 69 E CA 0.093 56.358 56.400 -0.226 0.000 0.830 69 E CB 0.260 29.830 29.700 -0.217 0.000 0.775 69 E HN 0.472 nan 8.360 nan 0.000 0.470 70 K N 0.168 120.520 120.400 -0.080 0.000 2.057 70 K HA -0.198 4.122 4.320 0.001 0.000 0.207 70 K C 2.170 178.887 176.600 0.195 0.000 1.049 70 K CA 1.465 57.774 56.287 0.037 0.000 0.931 70 K CB -0.233 32.152 32.500 -0.192 0.000 0.714 70 K HN 0.200 nan 8.250 nan 0.000 0.440 71 H N 0.938 120.014 119.070 0.011 0.000 2.353 71 H HA -0.066 4.491 4.556 0.001 0.000 0.300 71 H C 1.847 177.144 175.328 -0.053 0.000 1.090 71 H CA 1.749 57.782 56.048 -0.025 0.000 1.327 71 H CB -0.155 29.547 29.762 -0.100 0.000 1.383 71 H HN 0.077 nan 8.280 nan 0.000 0.508 72 I N -0.509 119.898 120.570 -0.272 0.000 2.142 72 I HA -0.231 3.939 4.170 0.001 0.000 0.240 72 I C 2.135 178.216 176.117 -0.061 0.000 1.078 72 I CA 1.405 62.504 61.300 -0.335 0.000 1.343 72 I CB -0.401 37.453 38.000 -0.243 0.000 1.046 72 I HN 0.266 nan 8.210 nan 0.000 0.405 73 F N 1.136 121.112 119.950 0.044 0.000 2.069 73 F HA -0.287 4.241 4.527 0.001 0.000 0.298 73 F C 2.234 178.025 175.800 -0.015 0.000 1.113 73 F CA 1.739 59.776 58.000 0.062 0.000 1.214 73 F CB -0.310 38.637 39.000 -0.088 0.000 0.978 73 F HN -0.074 nan 8.300 nan 0.000 0.474 74 I N 0.062 120.605 120.570 -0.045 0.000 2.179 74 I HA -0.274 3.896 4.170 0.001 0.000 0.242 74 I C 2.538 178.566 176.117 -0.148 0.000 1.088 74 I CA 1.721 62.931 61.300 -0.150 0.000 1.357 74 I CB -0.863 37.144 38.000 0.012 0.000 1.051 74 I HN 0.101 nan 8.210 nan 0.000 0.409 75 S N 0.408 116.032 115.700 -0.127 0.000 2.383 75 S HA -0.236 4.235 4.470 0.001 0.000 0.229 75 S C 1.855 176.565 174.600 0.183 0.000 1.030 75 S CA 1.718 59.928 58.200 0.015 0.000 1.002 75 S CB -0.694 62.405 63.200 -0.169 0.000 0.829 75 S HN 0.477 nan 8.310 nan 0.000 0.467 76 N N 1.073 119.804 118.700 0.053 0.000 2.084 76 N HA -0.027 4.713 4.740 0.001 0.000 0.190 76 N C 1.592 177.087 175.510 -0.025 0.000 1.030 76 N CA 0.706 53.841 53.050 0.141 0.000 0.849 76 N CB -0.449 38.044 38.487 0.011 0.000 1.012 76 N HN 0.150 nan 8.380 nan 0.000 0.423 77 L N 1.391 122.465 121.223 -0.249 0.000 2.079 77 L HA -0.108 4.233 4.340 0.001 0.000 0.210 77 L C 1.755 178.457 176.870 -0.281 0.000 1.081 77 L CA 1.712 56.342 54.840 -0.350 0.000 0.752 77 L CB -0.477 41.300 42.059 -0.469 0.000 0.896 77 L HN 0.132 nan 8.230 nan 0.000 0.433 78 K N -2.212 118.103 120.400 -0.143 0.000 2.057 78 K HA -0.229 4.092 4.320 0.001 0.000 0.207 78 K C 2.132 178.709 176.600 -0.039 0.000 1.049 78 K CA 1.587 57.828 56.287 -0.076 0.000 0.931 78 K CB -0.391 32.117 32.500 0.014 0.000 0.714 78 K HN 0.256 nan 8.250 nan 0.000 0.440 79 Y N 2.348 122.560 120.300 -0.147 0.000 2.200 79 Y HA -0.206 4.344 4.550 0.001 0.000 0.290 79 Y C 2.057 177.765 175.900 -0.320 0.000 1.137 79 Y CA 1.501 59.435 58.100 -0.277 0.000 1.163 79 Y CB -0.205 38.026 38.460 -0.382 0.000 0.988 79 Y HN 0.094 nan 8.280 nan 0.000 0.518 80 Q N -1.117 118.469 119.800 -0.357 0.000 2.124 80 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 80 Q C 2.031 177.801 176.000 -0.383 0.000 0.977 80 Q CA 2.072 57.610 55.803 -0.441 0.000 0.850 80 Q CB -0.261 28.212 28.738 -0.442 0.000 0.901 80 Q HN 0.432 nan 8.270 nan 0.000 0.429 81 T N 1.817 116.109 114.554 -0.437 0.000 2.788 81 T HA -0.119 4.232 4.350 0.001 0.000 0.268 81 T C 1.680 176.371 174.700 -0.014 0.000 1.044 81 T CA 0.649 62.663 62.100 -0.142 0.000 1.139 81 T CB -0.153 68.694 68.868 -0.034 0.000 0.867 81 T HN 0.192 nan 8.240 nan 0.000 0.454 82 L N 1.164 122.330 121.223 -0.096 0.000 1.976 82 L HA -0.033 4.308 4.340 0.001 0.000 0.209 82 L C 2.306 179.122 176.870 -0.089 0.000 1.071 82 L CA 1.837 56.626 54.840 -0.084 0.000 0.746 82 L CB -1.013 40.974 42.059 -0.120 0.000 0.890 82 L HN 0.320 nan 8.230 nan 0.000 0.432 83 L N -0.191 120.905 121.223 -0.212 0.000 2.042 83 L HA -0.263 4.078 4.340 0.001 0.000 0.210 83 L C 2.224 179.190 176.870 0.159 0.000 1.076 83 L CA 1.619 56.390 54.840 -0.114 0.000 0.749 83 L CB -0.730 41.088 42.059 -0.402 0.000 0.893 83 L HN 0.290 nan 8.230 nan 0.000 0.432 84 D N -0.896 119.672 120.400 0.279 0.000 2.277 84 D HA -0.077 4.564 4.640 0.001 0.000 0.208 84 D C 2.379 178.770 176.300 0.151 0.000 0.962 84 D CA 0.645 54.833 54.000 0.314 0.000 0.865 84 D CB 0.238 41.348 40.800 0.516 0.000 0.939 84 D HN 0.096 nan 8.370 nan 0.000 0.510 85 S N 0.021 115.784 115.700 0.106 0.000 2.368 85 S HA -0.019 4.452 4.470 0.001 0.000 0.224 85 S C 2.087 176.682 174.600 -0.007 0.000 1.029 85 S CA 0.434 58.659 58.200 0.042 0.000 0.988 85 S CB 0.069 63.290 63.200 0.035 0.000 0.838 85 S HN 0.268 nan 8.310 nan 0.000 0.462 86 I N 1.394 121.965 120.570 0.002 0.000 2.315 86 I HA -0.136 4.035 4.170 0.001 0.000 0.248 86 I C 2.380 178.448 176.117 -0.082 0.000 1.117 86 I CA 0.896 62.177 61.300 -0.033 0.000 1.404 86 I CB -0.229 37.794 38.000 0.039 0.000 1.071 86 I HN 0.231 nan 8.210 nan 0.000 0.419 87 Q N 0.457 120.250 119.800 -0.012 0.000 2.378 87 Q HA -0.020 4.321 4.340 0.001 0.000 0.205 87 Q C 2.230 178.102 176.000 -0.214 0.000 0.954 87 Q CA 1.226 56.985 55.803 -0.073 0.000 0.901 87 Q CB -0.220 28.576 28.738 0.097 0.000 0.981 87 Q HN 0.579 nan 8.270 nan 0.000 0.483 88 G N 1.732 110.440 108.800 -0.154 0.000 2.394 88 G HA2 -0.241 3.720 3.960 0.001 0.000 0.215 88 G HA3 -0.241 3.720 3.960 0.001 0.000 0.215 88 G C 1.598 176.360 174.900 -0.230 0.000 1.165 88 G CA 0.713 45.699 45.100 -0.191 0.000 0.784 88 G HN 0.396 nan 8.290 nan 0.000 0.535 89 R N 0.136 120.505 120.500 -0.219 0.000 2.075 89 R HA 0.157 4.497 4.340 0.001 0.000 0.220 89 R C 2.456 178.556 176.300 -0.332 0.000 1.118 89 R CA 1.419 57.377 56.100 -0.236 0.000 0.986 89 R CB -0.701 29.489 30.300 -0.183 0.000 0.884 89 R HN 0.178 nan 8.270 nan 0.000 0.439 90 S N 2.267 117.694 115.700 -0.454 0.000 2.359 90 S HA -0.066 4.404 4.470 0.001 0.000 0.223 90 S C -0.940 173.285 174.600 -0.626 0.000 1.039 90 S CA 1.472 59.237 58.200 -0.726 0.000 1.042 90 S CB -1.165 61.183 63.200 -1.419 0.000 0.915 90 S HN 0.306 nan 8.310 nan 0.000 0.439 91 P HA -0.060 nan 4.420 nan 0.000 0.216 91 P C 1.061 178.161 177.300 -0.333 0.000 1.150 91 P CA 1.067 63.871 63.100 -0.494 0.000 0.837 91 P CB -0.148 30.945 31.700 -1.013 0.000 0.786 92 N N -0.758 117.743 118.700 -0.332 0.000 2.080 92 N HA -0.090 4.650 4.740 0.001 0.000 0.189 92 N C 1.790 177.193 175.510 -0.178 0.000 1.036 92 N CA 0.993 53.913 53.050 -0.217 0.000 0.846 92 N CB -1.201 37.171 38.487 -0.193 0.000 1.015 92 N HN -0.055 nan 8.380 nan 0.000 0.423 93 V N 1.226 121.016 119.914 -0.208 0.000 2.490 93 V HA -0.144 3.977 4.120 0.001 0.000 0.250 93 V C 2.158 178.171 176.094 -0.135 0.000 1.061 93 V CA 1.803 64.001 62.300 -0.170 0.000 1.064 93 V CB -0.681 31.031 31.823 -0.185 0.000 0.670 93 V HN 0.323 nan 8.190 nan 0.000 0.461 94 A N -0.941 121.791 122.820 -0.146 0.000 1.956 94 A HA 0.151 4.471 4.320 0.001 0.000 0.212 94 A C 2.068 179.652 177.584 0.000 0.000 1.188 94 A CA 0.823 52.835 52.037 -0.042 0.000 0.675 94 A CB -0.091 18.931 19.000 0.037 0.000 0.845 94 A HN 0.451 nan 8.150 nan 0.000 0.455 95 L N -1.272 119.951 121.223 0.000 0.000 2.221 95 L HA 0.064 4.405 4.340 0.001 0.000 0.202 95 L C 2.203 179.117 176.870 0.072 0.000 1.074 95 L CA 0.115 55.002 54.840 0.078 0.000 0.795 95 L CB -0.645 41.503 42.059 0.148 0.000 0.960 95 L HN 0.201 nan 8.230 nan 0.000 0.458 96 L N 1.208 122.436 121.223 0.008 0.000 2.103 96 L HA -0.169 4.172 4.340 0.001 0.000 0.215 96 L C -0.411 176.471 176.870 0.020 0.000 1.080 96 L CA 2.279 57.125 54.840 0.010 0.000 0.764 96 L CB -1.804 40.235 42.059 -0.033 0.000 0.890 96 L HN 0.180 nan 8.230 nan 0.000 0.435 97 P HA -0.006 nan 4.420 nan 0.000 0.242 97 P C 1.350 178.764 177.300 0.189 0.000 1.197 97 P CA 0.999 64.013 63.100 -0.143 0.000 0.765 97 P CB 0.118 31.674 31.700 -0.239 0.000 0.936 98 L N -2.402 118.908 121.223 0.145 0.000 2.920 98 L HA 0.265 4.606 4.340 0.001 0.000 0.257 98 L C 0.835 177.785 176.870 0.133 0.000 1.150 98 L CA -0.208 54.693 54.840 0.102 0.000 0.959 98 L CB 0.255 42.209 42.059 -0.175 0.000 1.321 98 L HN -0.187 nan 8.230 nan 0.000 0.555 99 I N 0.315 120.965 120.570 0.133 0.000 2.529 99 I HA 0.000 4.171 4.170 0.001 0.000 0.284 99 I C 0.910 177.033 176.117 0.010 0.000 1.082 99 I CA 0.389 61.680 61.300 -0.015 0.000 1.406 99 I CB 1.304 39.271 38.000 -0.054 0.000 1.405 99 I HN 0.106 nan 8.210 nan 0.000 0.548 100 S N 5.658 121.332 115.700 -0.044 0.000 2.666 100 S HA 0.355 4.826 4.470 0.001 0.000 0.239 100 S C 0.111 174.690 174.600 -0.035 0.000 1.031 100 S CA -0.498 57.703 58.200 0.001 0.000 1.015 100 S CB -0.247 62.990 63.200 0.062 0.000 0.981 100 S HN 0.577 nan 8.310 nan 0.000 0.547 101 I N -1.709 118.819 120.570 -0.069 0.000 2.545 101 I HA 0.541 4.712 4.170 0.001 0.000 0.292 101 I C -2.457 173.628 176.117 -0.053 0.000 1.040 101 I CA -2.888 58.380 61.300 -0.052 0.000 1.068 101 I CB 2.374 40.362 38.000 -0.020 0.000 1.251 101 I HN -0.277 nan 8.210 nan 0.000 0.424 102 P HA -0.202 nan 4.420 nan 0.000 0.216 102 P C 1.215 178.531 177.300 0.026 0.000 1.153 102 P CA 1.548 64.610 63.100 -0.063 0.000 0.848 102 P CB -0.005 31.591 31.700 -0.173 0.000 0.787 103 E N 0.181 120.428 120.200 0.078 0.000 2.118 103 E HA -0.184 4.167 4.350 0.001 0.000 0.195 103 E C 2.015 178.743 176.600 0.214 0.000 0.992 103 E CA 1.048 57.583 56.400 0.226 0.000 0.804 103 E CB -1.300 28.564 29.700 0.273 0.000 0.741 103 E HN 0.151 nan 8.360 nan 0.000 0.458 104 L N 1.879 123.116 121.223 0.023 0.000 2.072 104 L HA -0.072 4.269 4.340 0.001 0.000 0.205 104 L C 2.500 179.370 176.870 -0.000 0.000 1.079 104 L CA 2.150 56.877 54.840 -0.189 0.000 0.752 104 L CB -0.795 40.992 42.059 -0.454 0.000 0.906 104 L HN 0.230 nan 8.230 nan 0.000 0.436 105 E N -1.209 118.995 120.200 0.007 0.000 2.058 105 E HA -0.236 4.115 4.350 0.001 0.000 0.194 105 E C 1.797 178.456 176.600 0.099 0.000 0.997 105 E CA 2.030 58.453 56.400 0.038 0.000 0.801 105 E CB -0.078 29.639 29.700 0.028 0.000 0.746 105 E HN 0.520 nan 8.360 nan 0.000 0.450 106 T N 0.865 115.526 114.554 0.179 0.000 2.821 106 T HA -0.176 4.174 4.350 0.001 0.000 0.267 106 T C 1.232 176.079 174.700 0.245 0.000 1.046 106 T CA 1.152 63.390 62.100 0.230 0.000 1.139 106 T CB -0.523 68.573 68.868 0.380 0.000 0.871 106 T HN 0.470 nan 8.240 nan 0.000 0.454 107 W N 1.727 123.113 121.300 0.144 0.000 2.363 107 W HA -0.165 4.496 4.660 0.002 0.000 0.296 107 W C 1.619 178.288 176.519 0.250 0.000 1.212 107 W CA 0.546 58.003 57.345 0.188 0.000 1.260 107 W CB -0.320 29.262 29.460 0.202 0.000 1.131 107 W HN 0.046 nan 8.180 nan 0.000 0.530 108 V N 1.655 121.527 119.914 -0.070 0.000 2.427 108 V HA -0.276 3.845 4.120 0.001 0.000 0.248 108 V C 2.115 178.077 176.094 -0.220 0.000 1.051 108 V CA 2.299 64.514 62.300 -0.142 0.000 1.048 108 V CB -0.696 31.132 31.823 0.010 0.000 0.666 108 V HN 0.172 nan 8.190 nan 0.000 0.456 109 E N -0.365 119.766 120.200 -0.115 0.000 2.208 109 E HA -0.125 4.225 4.350 0.001 0.000 0.193 109 E C 2.184 178.737 176.600 -0.078 0.000 0.988 109 E CA 1.482 57.820 56.400 -0.103 0.000 0.828 109 E CB -0.223 29.449 29.700 -0.048 0.000 0.763 109 E HN 0.559 nan 8.360 nan 0.000 0.478 110 T N 0.811 115.321 114.554 -0.073 0.000 2.812 110 T HA -0.142 4.209 4.350 0.001 0.000 0.264 110 T C 1.237 175.895 174.700 -0.070 0.000 1.042 110 T CA 0.925 63.033 62.100 0.015 0.000 1.140 110 T CB -0.269 68.668 68.868 0.114 0.000 0.870 110 T HN 0.356 nan 8.240 nan 0.000 0.445 111 W N 2.858 123.711 121.300 -0.745 0.000 2.332 111 W HA -0.033 4.628 4.660 0.002 0.000 0.321 111 W C 2.542 178.735 176.519 -0.544 0.000 1.219 111 W CA 0.956 57.740 57.345 -0.936 0.000 1.277 111 W CB -1.220 27.396 29.460 -1.406 0.000 1.161 111 W HN 0.242 nan 8.180 nan 0.000 0.476 112 A N -0.044 122.457 122.820 -0.531 0.000 1.978 112 A HA -0.197 4.124 4.320 0.001 0.000 0.220 112 A C 2.074 179.514 177.584 -0.241 0.000 1.170 112 A CA 1.701 53.429 52.037 -0.515 0.000 0.636 112 A CB -1.534 17.188 19.000 -0.463 0.000 0.810 112 A HN 0.477 nan 8.150 nan 0.000 0.448 113 F N 2.067 121.871 119.950 -0.243 0.000 2.146 113 F HA -0.165 4.362 4.527 0.001 0.000 0.298 113 F C 2.642 178.344 175.800 -0.163 0.000 1.096 113 F CA 1.904 59.805 58.000 -0.164 0.000 1.275 113 F CB -0.606 38.331 39.000 -0.105 0.000 1.008 113 F HN 0.298 nan 8.300 nan 0.000 0.480 114 S N -0.068 115.439 115.700 -0.323 0.000 2.419 114 S HA -0.191 4.280 4.470 0.001 0.000 0.233 114 S C 1.672 175.853 174.600 -0.698 0.000 1.016 114 S CA 1.292 59.206 58.200 -0.477 0.000 0.974 114 S CB -0.768 62.421 63.200 -0.018 0.000 0.786 114 S HN 0.606 nan 8.310 nan 0.000 0.492 115 E N 1.495 121.405 120.200 -0.484 0.000 2.274 115 E HA -0.067 4.284 4.350 0.001 0.000 0.194 115 E C 2.279 178.678 176.600 -0.336 0.000 0.996 115 E CA 1.402 57.539 56.400 -0.437 0.000 0.840 115 E CB -0.695 28.898 29.700 -0.178 0.000 0.772 115 E HN 0.951 nan 8.360 nan 0.000 0.491 116 T N -0.646 113.681 114.554 -0.377 0.000 2.951 116 T HA -0.035 4.316 4.350 0.001 0.000 0.268 116 T C 2.096 176.605 174.700 -0.320 0.000 1.073 116 T CA 0.432 62.369 62.100 -0.271 0.000 1.134 116 T CB -0.285 68.449 68.868 -0.222 0.000 0.884 116 T HN 0.024 nan 8.240 nan 0.000 0.479 117 I N 0.959 121.211 120.570 -0.529 0.000 2.315 117 I HA -0.097 4.074 4.170 0.001 0.000 0.248 117 I C 2.654 178.562 176.117 -0.349 0.000 1.117 117 I CA 1.298 62.269 61.300 -0.549 0.000 1.404 117 I CB -0.392 37.101 38.000 -0.845 0.000 1.071 117 I HN 0.381 nan 8.210 nan 0.000 0.419 118 H N -0.458 118.414 119.070 -0.330 0.000 2.321 118 H HA -0.121 4.436 4.556 0.001 0.000 0.300 118 H C 2.472 177.576 175.328 -0.374 0.000 1.087 118 H CA 1.292 57.169 56.048 -0.285 0.000 1.319 118 H CB 0.029 29.736 29.762 -0.092 0.000 1.379 118 H HN 0.249 nan 8.280 nan 0.000 0.501 119 S N 0.558 116.267 115.700 0.015 0.000 2.382 119 S HA -0.181 4.290 4.470 0.001 0.000 0.228 119 S C 2.055 176.695 174.600 0.067 0.000 1.027 119 S CA 1.248 59.542 58.200 0.157 0.000 0.991 119 S CB -0.163 63.117 63.200 0.134 0.000 0.823 119 S HN 0.444 nan 8.310 nan 0.000 0.469 120 R N 1.944 122.419 120.500 -0.043 0.000 2.081 120 R HA -0.109 4.232 4.340 0.001 0.000 0.235 120 R C 2.291 178.600 176.300 0.015 0.000 1.131 120 R CA 1.903 57.985 56.100 -0.029 0.000 0.960 120 R CB -0.631 29.609 30.300 -0.100 0.000 0.856 120 R HN 0.456 nan 8.270 nan 0.000 0.436 121 S N -0.434 115.226 115.700 -0.067 0.000 2.399 121 S HA -0.158 4.312 4.470 0.001 0.000 0.231 121 S C 1.622 176.262 174.600 0.066 0.000 1.022 121 S CA 0.749 58.956 58.200 0.013 0.000 0.983 121 S CB -0.450 62.768 63.200 0.029 0.000 0.803 121 S HN 0.533 nan 8.310 nan 0.000 0.480 122 Y N 2.021 122.443 120.300 0.204 0.000 2.373 122 Y HA 0.140 4.691 4.550 0.001 0.000 0.293 122 Y C 2.959 178.996 175.900 0.229 0.000 1.129 122 Y CA 0.755 58.964 58.100 0.182 0.000 1.226 122 Y CB -1.251 37.320 38.460 0.184 0.000 1.000 122 Y HN 0.288 nan 8.280 nan 0.000 0.549 123 T N -1.519 113.275 114.554 0.399 0.000 2.851 123 T HA -0.159 4.192 4.350 0.001 0.000 0.262 123 T C 1.669 176.540 174.700 0.285 0.000 1.043 123 T CA 1.530 63.882 62.100 0.421 0.000 1.140 123 T CB -0.334 68.687 68.868 0.254 0.000 0.872 123 T HN 0.433 nan 8.240 nan 0.000 0.446 124 H N 1.092 120.248 119.070 0.143 0.000 2.352 124 H HA 0.028 4.584 4.556 0.001 0.000 0.299 124 H C 1.920 177.308 175.328 0.100 0.000 1.097 124 H CA 1.528 57.637 56.048 0.101 0.000 1.311 124 H CB -0.509 29.299 29.762 0.078 0.000 1.377 124 H HN 0.344 nan 8.280 nan 0.000 0.504 125 I N -0.496 120.083 120.570 0.016 0.000 2.163 125 I HA -0.213 3.958 4.170 0.001 0.000 0.240 125 I C 2.305 178.398 176.117 -0.041 0.000 1.081 125 I CA 1.298 62.568 61.300 -0.050 0.000 1.353 125 I CB -0.233 37.827 38.000 0.099 0.000 1.054 125 I HN 0.226 nan 8.210 nan 0.000 0.407 126 I N 0.290 120.871 120.570 0.019 0.000 2.163 126 I HA -0.322 3.849 4.170 0.001 0.000 0.243 126 I C 2.758 178.854 176.117 -0.034 0.000 1.085 126 I CA 1.437 62.704 61.300 -0.054 0.000 1.347 126 I CB -0.430 37.480 38.000 -0.151 0.000 1.044 126 I HN 0.129 nan 8.210 nan 0.000 0.408 127 R N 0.593 121.115 120.500 0.038 0.000 2.096 127 R HA -0.197 4.144 4.340 0.001 0.000 0.240 127 R C 1.751 178.038 176.300 -0.022 0.000 1.139 127 R CA 2.017 58.141 56.100 0.040 0.000 0.952 127 R CB -0.517 29.832 30.300 0.081 0.000 0.854 127 R HN 0.415 nan 8.270 nan 0.000 0.436 128 N N 0.041 118.690 118.700 -0.085 0.000 2.521 128 N HA -0.045 4.695 4.740 0.001 0.000 0.188 128 N C 1.384 176.840 175.510 -0.090 0.000 1.146 128 N CA 0.617 53.606 53.050 -0.101 0.000 0.893 128 N CB 0.244 38.619 38.487 -0.186 0.000 0.975 128 N HN 0.403 nan 8.380 nan 0.000 0.451 129 I N -4.135 116.373 120.570 -0.104 0.000 4.471 129 I HA 0.235 4.406 4.170 0.001 0.000 0.326 129 I C 0.118 176.162 176.117 -0.120 0.000 1.300 129 I CA -0.336 60.883 61.300 -0.135 0.000 1.237 129 I CB 0.329 38.181 38.000 -0.247 0.000 1.195 129 I HN -0.235 nan 8.210 nan 0.000 0.427 130 V N -0.415 119.436 119.914 -0.105 0.000 3.096 130 V HA 0.602 4.722 4.120 0.001 0.000 0.319 130 V C 0.426 176.512 176.094 -0.013 0.000 1.103 130 V CA -0.564 61.703 62.300 -0.054 0.000 1.016 130 V CB 1.164 32.947 31.823 -0.067 0.000 1.090 130 V HN 0.147 nan 8.190 nan 0.000 0.449 131 N N 0.250 118.954 118.700 0.008 0.000 2.387 131 N HA 0.072 4.813 4.740 0.001 0.000 0.176 131 N C -0.100 175.424 175.510 0.025 0.000 1.022 131 N CA 0.877 53.937 53.050 0.018 0.000 0.883 131 N CB 0.017 38.518 38.487 0.022 0.000 1.019 131 N HN 0.873 nan 8.380 nan 0.000 0.435 132 D N 0.421 120.836 120.400 0.024 0.000 2.446 132 D HA 0.310 4.951 4.640 0.001 0.000 0.251 132 D C -1.979 174.345 176.300 0.040 0.000 1.137 132 D CA -2.201 51.822 54.000 0.038 0.000 0.890 132 D CB 1.822 42.644 40.800 0.037 0.000 1.071 132 D HN -0.142 nan 8.370 nan 0.000 0.528 133 P HA -0.075 nan 4.420 nan 0.000 0.220 133 P C 1.052 178.447 177.300 0.159 0.000 1.148 133 P CA 0.711 63.873 63.100 0.103 0.000 0.803 133 P CB 0.375 32.243 31.700 0.281 0.000 0.782 134 S N -1.089 114.714 115.700 0.172 0.000 2.469 134 S HA -0.083 4.388 4.470 0.001 0.000 0.238 134 S C 1.894 176.556 174.600 0.102 0.000 0.998 134 S CA 0.749 59.050 58.200 0.168 0.000 0.957 134 S CB -0.940 62.327 63.200 0.112 0.000 0.764 134 S HN 0.029 nan 8.310 nan 0.000 0.514 135 V N 1.059 121.005 119.914 0.052 0.000 2.488 135 V HA -0.074 4.047 4.120 0.001 0.000 0.246 135 V C 2.208 178.297 176.094 -0.009 0.000 1.046 135 V CA 1.136 63.452 62.300 0.027 0.000 1.053 135 V CB -0.366 31.467 31.823 0.017 0.000 0.679 135 V HN 0.362 nan 8.190 nan 0.000 0.458 136 V N -0.747 119.112 119.914 -0.092 0.000 2.273 136 V HA -0.154 3.966 4.120 0.001 0.000 0.242 136 V C 2.168 178.163 176.094 -0.165 0.000 1.035 136 V CA 1.902 64.075 62.300 -0.210 0.000 1.013 136 V CB -0.770 30.788 31.823 -0.443 0.000 0.652 136 V HN 0.441 nan 8.190 nan 0.000 0.452 137 F N 0.823 120.783 119.950 0.016 0.000 2.202 137 F HA -0.148 4.379 4.527 0.001 0.000 0.301 137 F C 2.098 177.908 175.800 0.017 0.000 1.082 137 F CA 1.402 59.412 58.000 0.016 0.000 1.313 137 F CB -0.654 38.358 39.000 0.019 0.000 1.024 137 F HN 0.222 nan 8.300 nan 0.000 0.495 138 D N -0.783 119.723 120.400 0.176 0.000 2.349 138 D HA -0.082 4.559 4.640 0.001 0.000 0.224 138 D C 0.643 176.989 176.300 0.077 0.000 1.029 138 D CA 0.771 54.837 54.000 0.110 0.000 0.879 138 D CB -0.253 40.599 40.800 0.087 0.000 0.906 138 D HN 0.288 nan 8.370 nan 0.000 0.528 139 D N -0.225 120.216 120.400 0.068 0.000 2.755 139 D HA 0.216 4.856 4.640 0.001 0.000 0.257 139 D C 1.118 177.453 176.300 0.058 0.000 1.291 139 D CA -0.013 54.021 54.000 0.057 0.000 0.836 139 D CB -0.036 40.795 40.800 0.052 0.000 1.059 139 D HN 0.049 nan 8.370 nan 0.000 0.486 140 I N -1.298 119.310 120.570 0.063 0.000 3.812 140 I HA -0.024 4.147 4.170 0.001 0.000 0.292 140 I C 1.963 178.106 176.117 0.043 0.000 1.206 140 I CA 0.047 61.381 61.300 0.056 0.000 1.370 140 I CB 0.299 38.342 38.000 0.072 0.000 1.328 140 I HN -0.069 nan 8.210 nan 0.000 0.453 141 V N 1.354 121.295 119.914 0.046 0.000 2.332 141 V HA -0.254 3.866 4.120 0.001 0.000 0.248 141 V C 2.198 178.305 176.094 0.022 0.000 1.055 141 V CA 2.715 65.034 62.300 0.031 0.000 1.038 141 V CB -0.881 30.960 31.823 0.031 0.000 0.651 141 V HN 0.638 nan 8.190 nan 0.000 0.450 142 T N -3.435 111.135 114.554 0.028 0.000 3.085 142 T HA 0.124 4.475 4.350 0.001 0.000 0.264 142 T C 0.642 175.357 174.700 0.024 0.000 1.019 142 T CA -0.278 61.835 62.100 0.022 0.000 0.910 142 T CB -0.441 68.440 68.868 0.023 0.000 1.059 142 T HN 0.342 nan 8.240 nan 0.000 0.542 143 N N 2.284 121.003 118.700 0.031 0.000 2.427 143 N HA -0.000 4.740 4.740 0.001 0.000 0.269 143 N C 0.986 176.503 175.510 0.012 0.000 1.235 143 N CA 0.258 53.332 53.050 0.039 0.000 0.934 143 N CB 1.181 39.707 38.487 0.065 0.000 1.121 143 N HN 0.245 nan 8.380 nan 0.000 0.480 144 E N 2.648 122.850 120.200 0.004 0.000 2.113 144 E HA -0.276 4.074 4.350 0.001 0.000 0.210 144 E C 1.236 177.798 176.600 -0.064 0.000 1.040 144 E CA 1.820 58.206 56.400 -0.023 0.000 0.847 144 E CB 0.121 29.811 29.700 -0.016 0.000 0.755 144 E HN 0.609 nan 8.360 nan 0.000 0.459 145 Q N -0.628 119.109 119.800 -0.105 0.000 2.124 145 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 145 Q C 2.432 178.341 176.000 -0.151 0.000 0.977 145 Q CA 1.192 56.883 55.803 -0.186 0.000 0.850 145 Q CB -0.139 28.293 28.738 -0.509 0.000 0.901 145 Q HN 0.413 nan 8.270 nan 0.000 0.429 146 I N 0.258 120.765 120.570 -0.106 0.000 2.235 146 I HA -0.254 3.917 4.170 0.001 0.000 0.241 146 I C 2.525 178.570 176.117 -0.121 0.000 1.085 146 I CA 0.727 61.919 61.300 -0.180 0.000 1.378 146 I CB -0.389 37.576 38.000 -0.059 0.000 1.076 146 I HN 0.160 nan 8.210 nan 0.000 0.415 147 Q N 0.977 120.740 119.800 -0.062 0.000 2.188 147 Q HA -0.334 4.007 4.340 0.001 0.000 0.217 147 Q C 2.155 178.130 176.000 -0.041 0.000 1.018 147 Q CA 2.151 57.930 55.803 -0.039 0.000 0.910 147 Q CB -0.135 28.586 28.738 -0.029 0.000 0.979 147 Q HN 0.422 nan 8.270 nan 0.000 0.413 148 K N -0.001 120.365 120.400 -0.057 0.000 2.103 148 K HA -0.168 4.152 4.320 0.001 0.000 0.207 148 K C 2.034 178.611 176.600 -0.038 0.000 1.048 148 K CA 1.285 57.545 56.287 -0.045 0.000 0.930 148 K CB -0.258 32.210 32.500 -0.053 0.000 0.716 148 K HN 0.130 nan 8.250 nan 0.000 0.444 149 R N 0.900 121.367 120.500 -0.054 0.000 2.062 149 R HA 0.016 4.356 4.340 0.001 0.000 0.229 149 R C 2.443 178.743 176.300 -0.001 0.000 1.128 149 R CA 1.399 57.484 56.100 -0.025 0.000 0.960 149 R CB -0.967 29.326 30.300 -0.012 0.000 0.855 149 R HN 0.286 nan 8.270 nan 0.000 0.432 150 A N 1.090 123.906 122.820 -0.007 0.000 1.869 150 A HA -0.290 4.031 4.320 0.001 0.000 0.218 150 A C 2.020 179.610 177.584 0.011 0.000 1.203 150 A CA 2.097 54.134 52.037 -0.000 0.000 0.638 150 A CB -0.714 18.282 19.000 -0.007 0.000 0.831 150 A HN 0.375 nan 8.150 nan 0.000 0.450 151 E N -0.804 119.396 120.200 -0.001 0.000 2.070 151 E HA -0.119 4.232 4.350 0.001 0.000 0.197 151 E C 2.152 178.747 176.600 -0.007 0.000 1.004 151 E CA 1.290 57.686 56.400 -0.007 0.000 0.805 151 E CB -0.530 29.160 29.700 -0.017 0.000 0.744 151 E HN 0.612 nan 8.360 nan 0.000 0.451 152 G N 0.617 109.419 108.800 0.004 0.000 2.446 152 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 152 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 152 G C 1.600 176.567 174.900 0.112 0.000 1.168 152 G CA 1.050 46.169 45.100 0.031 0.000 0.771 152 G HN 0.135 nan 8.290 nan 0.000 0.551 153 I N 1.593 122.223 120.570 0.100 0.000 2.163 153 I HA -0.168 4.002 4.170 0.001 0.000 0.240 153 I C 3.238 179.453 176.117 0.163 0.000 1.081 153 I CA 1.528 62.904 61.300 0.126 0.000 1.353 153 I CB -0.364 37.676 38.000 0.066 0.000 1.054 153 I HN 0.324 nan 8.210 nan 0.000 0.407 154 S N 0.004 115.784 115.700 0.134 0.000 2.365 154 S HA -0.254 4.217 4.470 0.001 0.000 0.225 154 S C 2.169 176.839 174.600 0.117 0.000 1.039 154 S CA 1.715 60.008 58.200 0.154 0.000 1.033 154 S CB -0.954 62.294 63.200 0.079 0.000 0.887 154 S HN 0.352 nan 8.310 nan 0.000 0.447 155 S N 1.227 116.931 115.700 0.008 0.000 2.390 155 S HA -0.190 4.281 4.470 0.001 0.000 0.234 155 S C 1.644 176.167 174.600 -0.128 0.000 1.063 155 S CA 2.063 60.194 58.200 -0.115 0.000 1.108 155 S CB -0.788 62.227 63.200 -0.308 0.000 0.975 155 S HN 0.691 nan 8.310 nan 0.000 0.442 156 Y N -0.545 119.736 120.300 -0.031 0.000 2.181 156 Y HA -0.126 4.424 4.550 0.001 0.000 0.288 156 Y C 2.320 178.201 175.900 -0.031 0.000 1.146 156 Y CA 1.324 59.376 58.100 -0.080 0.000 1.164 156 Y CB -0.666 37.676 38.460 -0.197 0.000 0.982 156 Y HN 0.274 nan 8.280 nan 0.000 0.515 157 Y N 0.342 120.719 120.300 0.128 0.000 2.200 157 Y HA -0.199 4.352 4.550 0.001 0.000 0.290 157 Y C 2.150 178.062 175.900 0.021 0.000 1.137 157 Y CA 1.188 59.318 58.100 0.050 0.000 1.163 157 Y CB -0.775 37.697 38.460 0.020 0.000 0.988 157 Y HN 0.128 nan 8.280 nan 0.000 0.518 158 D N -0.098 120.419 120.400 0.194 0.000 2.104 158 D HA -0.165 4.476 4.640 0.001 0.000 0.194 158 D C 1.980 178.320 176.300 0.068 0.000 0.994 158 D CA 1.613 55.666 54.000 0.089 0.000 0.830 158 D CB -0.296 40.533 40.800 0.049 0.000 0.959 158 D HN 0.455 nan 8.370 nan 0.000 0.452 159 E N -0.156 120.074 120.200 0.051 0.000 2.106 159 E HA -0.134 4.217 4.350 0.001 0.000 0.192 159 E C 2.051 178.697 176.600 0.077 0.000 0.984 159 E CA 0.241 56.668 56.400 0.045 0.000 0.806 159 E CB -0.068 29.634 29.700 0.003 0.000 0.750 159 E HN 0.118 nan 8.360 nan 0.000 0.458 160 L N 1.061 122.341 121.223 0.095 0.000 2.046 160 L HA -0.144 4.197 4.340 0.001 0.000 0.208 160 L C 1.992 178.923 176.870 0.102 0.000 1.077 160 L CA 1.510 56.411 54.840 0.102 0.000 0.747 160 L CB -0.178 41.950 42.059 0.114 0.000 0.896 160 L HN 0.094 nan 8.230 nan 0.000 0.432 161 I N -0.536 120.090 120.570 0.093 0.000 2.252 161 I HA -0.267 3.903 4.170 0.001 0.000 0.245 161 I C 2.566 178.723 176.117 0.067 0.000 1.102 161 I CA 1.602 62.941 61.300 0.065 0.000 1.385 161 I CB -0.363 37.657 38.000 0.034 0.000 1.064 161 I HN 0.430 nan 8.210 nan 0.000 0.414 162 E N 0.922 121.167 120.200 0.076 0.000 2.077 162 E HA -0.241 4.110 4.350 0.001 0.000 0.193 162 E C 2.380 179.092 176.600 0.186 0.000 0.989 162 E CA 1.227 57.681 56.400 0.090 0.000 0.800 162 E CB 0.001 29.767 29.700 0.109 0.000 0.746 162 E HN 0.390 nan 8.360 nan 0.000 0.452 163 M N 0.168 119.893 119.600 0.208 0.000 2.229 163 M HA -0.108 4.373 4.480 0.001 0.000 0.264 163 M C 2.115 178.572 176.300 0.261 0.000 1.063 163 M CA 1.214 56.669 55.300 0.257 0.000 1.114 163 M CB -0.026 32.657 32.600 0.139 0.000 1.387 163 M HN 0.148 nan 8.290 nan 0.000 0.420 164 T N -0.080 114.593 114.554 0.198 0.000 2.777 164 T HA -0.088 4.263 4.350 0.001 0.000 0.266 164 T C 1.929 176.755 174.700 0.210 0.000 1.040 164 T CA 1.609 63.842 62.100 0.221 0.000 1.141 164 T CB -0.100 68.865 68.868 0.161 0.000 0.868 164 T HN 0.353 nan 8.240 nan 0.000 0.444 165 S N 0.451 116.232 115.700 0.135 0.000 2.353 165 S HA -0.117 4.354 4.470 0.001 0.000 0.222 165 S C 1.809 176.433 174.600 0.039 0.000 1.035 165 S CA 1.262 59.494 58.200 0.053 0.000 1.025 165 S CB -0.541 62.608 63.200 -0.085 0.000 0.902 165 S HN 0.500 nan 8.310 nan 0.000 0.440 166 Y N -0.077 120.285 120.300 0.102 0.000 2.207 166 Y HA -0.187 4.364 4.550 0.001 0.000 0.287 166 Y C 2.147 178.112 175.900 0.109 0.000 1.156 166 Y CA 1.212 59.357 58.100 0.074 0.000 1.182 166 Y CB -0.616 37.893 38.460 0.082 0.000 0.979 166 Y HN 0.442 nan 8.280 nan 0.000 0.521 167 W N 0.342 121.733 121.300 0.152 0.000 2.355 167 W HA -0.232 4.428 4.660 0.001 0.000 0.309 167 W C 2.316 178.885 176.519 0.082 0.000 1.206 167 W CA 2.256 59.643 57.345 0.070 0.000 1.284 167 W CB -0.702 28.758 29.460 -0.000 0.000 1.145 167 W HN 0.084 nan 8.180 nan 0.000 0.502 168 H N -0.353 118.658 119.070 -0.098 0.000 2.470 168 H HA 0.021 4.577 4.556 0.001 0.000 0.289 168 H C 2.335 177.557 175.328 -0.176 0.000 1.033 168 H CA 1.672 57.541 56.048 -0.298 0.000 1.331 168 H CB -0.492 29.213 29.762 -0.096 0.000 1.414 168 H HN 0.249 nan 8.280 nan 0.000 0.545 169 L N -0.198 121.046 121.223 0.035 0.000 2.127 169 L HA -0.034 4.306 4.340 0.001 0.000 0.203 169 L C 1.714 178.551 176.870 -0.056 0.000 1.080 169 L CA 0.858 55.688 54.840 -0.017 0.000 0.768 169 L CB 0.073 42.111 42.059 -0.035 0.000 0.924 169 L HN 0.170 nan 8.230 nan 0.000 0.444 170 L N -1.854 119.321 121.223 -0.080 0.000 2.749 170 L HA 0.394 4.735 4.340 0.001 0.000 0.242 170 L C 1.028 177.863 176.870 -0.058 0.000 1.103 170 L CA 0.225 54.951 54.840 -0.189 0.000 0.906 170 L CB 0.031 41.741 42.059 -0.581 0.000 1.228 170 L HN 0.287 nan 8.230 nan 0.000 0.517 171 G N 1.340 110.132 108.800 -0.012 0.000 2.796 171 G HA2 -0.218 3.742 3.960 0.001 0.000 0.226 171 G HA3 -0.218 3.742 3.960 0.001 0.000 0.226 171 G C -0.451 174.664 174.900 0.357 0.000 1.381 171 G CA -0.599 44.552 45.100 0.084 0.000 0.867 171 G HN 0.227 nan 8.290 nan 0.000 0.552 172 E N 0.150 120.567 120.200 0.360 0.000 2.390 172 E HA 0.512 4.862 4.350 0.001 0.000 0.261 172 E C 0.757 177.466 176.600 0.183 0.000 1.076 172 E CA 0.748 57.328 56.400 0.300 0.000 0.905 172 E CB 1.063 30.889 29.700 0.210 0.000 0.984 172 E HN 1.797 nan 8.360 nan 0.000 0.427 173 G N 0.780 109.601 108.800 0.034 0.000 2.369 173 G HA2 -0.040 3.920 3.960 0.001 0.000 0.295 173 G HA3 -0.040 3.920 3.960 0.001 0.000 0.295 173 G C -1.103 173.566 174.900 -0.385 0.000 1.298 173 G CA -0.985 43.973 45.100 -0.236 0.000 0.940 173 G HN 0.375 nan 8.290 nan 0.000 0.536 174 T N 1.374 115.688 114.554 -0.401 0.000 2.770 174 T HA 0.665 5.016 4.350 0.001 0.000 0.297 174 T C -0.403 174.075 174.700 -0.369 0.000 0.997 174 T CA -0.107 61.835 62.100 -0.263 0.000 0.949 174 T CB 0.639 69.423 68.868 -0.139 0.000 0.941 174 T HN 0.594 nan 8.240 nan 0.000 0.457 175 H N 0.635 119.706 119.070 0.002 0.000 2.670 175 H HA 0.647 5.203 4.556 0.001 0.000 0.361 175 H C 0.461 175.793 175.328 0.007 0.000 1.169 175 H CA -0.885 55.172 56.048 0.014 0.000 1.198 175 H CB 1.322 31.104 29.762 0.033 0.000 1.700 175 H HN 0.584 nan 8.280 nan 0.000 0.542 176 T N -0.715 113.931 114.554 0.154 0.000 2.855 176 T HA 0.651 5.001 4.350 0.001 0.000 0.281 176 T C -0.700 174.056 174.700 0.093 0.000 1.007 176 T CA -0.836 61.317 62.100 0.089 0.000 1.009 176 T CB 1.040 69.941 68.868 0.056 0.000 0.983 176 T HN 0.307 nan 8.240 nan 0.000 0.455 177 V N 3.457 123.415 119.914 0.073 0.000 2.555 177 V HA 0.367 4.488 4.120 0.001 0.000 0.283 177 V C -0.526 175.602 176.094 0.057 0.000 1.020 177 V CA -1.089 61.256 62.300 0.076 0.000 0.883 177 V CB 0.807 32.694 31.823 0.107 0.000 1.030 177 V HN 1.053 nan 8.190 nan 0.000 0.448 178 N N 3.974 122.701 118.700 0.046 0.000 2.727 178 N HA -0.203 4.538 4.740 0.001 0.000 0.251 178 N C 1.208 176.735 175.510 0.030 0.000 1.040 178 N CA 1.704 54.775 53.050 0.035 0.000 0.712 178 N CB -0.982 37.526 38.487 0.035 0.000 0.912 178 N HN 1.545 nan 8.380 nan 0.000 0.545 179 G N -1.418 107.399 108.800 0.028 0.000 2.253 179 G HA2 -0.362 3.599 3.960 0.001 0.000 0.251 179 G HA3 -0.362 3.599 3.960 0.001 0.000 0.251 179 G C 0.124 175.036 174.900 0.020 0.000 0.998 179 G CA 0.853 45.965 45.100 0.021 0.000 0.621 179 G HN 0.522 nan 8.290 nan 0.000 0.524 180 K N 1.232 121.647 120.400 0.025 0.000 2.156 180 K HA 0.544 4.865 4.320 0.001 0.000 0.271 180 K C -0.101 176.512 176.600 0.020 0.000 0.995 180 K CA -0.236 56.062 56.287 0.020 0.000 0.890 180 K CB 1.132 33.645 32.500 0.022 0.000 1.073 180 K HN 0.088 nan 8.250 nan 0.000 0.454 181 T N 1.917 116.476 114.554 0.008 0.000 2.832 181 T HA 0.247 4.598 4.350 0.001 0.000 0.296 181 T C -0.500 174.193 174.700 -0.011 0.000 0.968 181 T CA -0.445 61.657 62.100 0.004 0.000 1.107 181 T CB 0.708 69.573 68.868 -0.006 0.000 0.916 181 T HN 0.139 nan 8.240 nan 0.000 0.517 182 V N 4.071 123.985 119.914 -0.000 0.000 2.482 182 V HA 0.351 4.472 4.120 0.001 0.000 0.295 182 V C 0.080 176.176 176.094 0.004 0.000 1.026 182 V CA -0.865 61.405 62.300 -0.049 0.000 0.856 182 V CB 2.028 33.785 31.823 -0.110 0.000 1.001 182 V HN 0.972 nan 8.190 nan 0.000 0.424 183 T N 4.498 119.029 114.554 -0.037 0.000 2.799 183 T HA 0.616 4.966 4.350 0.001 0.000 0.286 183 T C -0.291 174.413 174.700 0.007 0.000 0.973 183 T CA -0.406 61.686 62.100 -0.013 0.000 1.035 183 T CB 1.639 70.486 68.868 -0.035 0.000 0.932 183 T HN 0.338 nan 8.240 nan 0.000 0.469 184 V N 3.231 123.196 119.914 0.085 0.000 2.407 184 V HA 0.663 4.784 4.120 0.001 0.000 0.291 184 V C -0.113 176.036 176.094 0.091 0.000 1.018 184 V CA -0.749 61.626 62.300 0.125 0.000 0.842 184 V CB 1.569 33.559 31.823 0.280 0.000 0.996 184 V HN 0.965 nan 8.190 nan 0.000 0.426 185 S N 4.780 120.485 115.700 0.009 0.000 2.561 185 S HA 0.482 4.952 4.470 0.001 0.000 0.303 185 S C 0.292 174.795 174.600 -0.162 0.000 1.110 185 S CA -0.563 57.608 58.200 -0.048 0.000 1.034 185 S CB 1.818 64.983 63.200 -0.059 0.000 1.010 185 S HN 0.547 nan 8.310 nan 0.000 0.482 186 L N 4.558 125.647 121.223 -0.223 0.000 2.093 186 L HA 0.170 4.510 4.340 0.001 0.000 0.208 186 L C 2.602 179.217 176.870 -0.425 0.000 1.085 186 L CA 1.538 56.089 54.840 -0.482 0.000 0.755 186 L CB -0.713 41.082 42.059 -0.439 0.000 0.904 186 L HN 0.824 nan 8.230 nan 0.000 0.435 187 R N -0.053 120.296 120.500 -0.253 0.000 2.097 187 R HA -0.174 4.166 4.340 0.001 0.000 0.236 187 R C 2.093 178.278 176.300 -0.193 0.000 1.135 187 R CA 1.795 57.774 56.100 -0.201 0.000 0.934 187 R CB -0.438 29.787 30.300 -0.125 0.000 0.846 187 R HN 0.439 nan 8.270 nan 0.000 0.431 188 E N 0.811 120.918 120.200 -0.156 0.000 2.118 188 E HA -0.191 4.159 4.350 0.001 0.000 0.195 188 E C 2.074 178.588 176.600 -0.144 0.000 0.992 188 E CA 0.629 56.958 56.400 -0.118 0.000 0.804 188 E CB -0.364 29.288 29.700 -0.081 0.000 0.741 188 E HN 0.352 nan 8.360 nan 0.000 0.458 189 L N 0.737 121.813 121.223 -0.245 0.000 2.046 189 L HA -0.202 4.139 4.340 0.001 0.000 0.208 189 L C 2.292 179.011 176.870 -0.252 0.000 1.077 189 L CA 1.339 56.018 54.840 -0.268 0.000 0.747 189 L CB -0.072 41.682 42.059 -0.509 0.000 0.896 189 L HN 0.086 nan 8.230 nan 0.000 0.432 190 K N -0.261 119.902 120.400 -0.395 0.000 2.057 190 K HA -0.248 4.073 4.320 0.001 0.000 0.207 190 K C 2.128 178.703 176.600 -0.042 0.000 1.049 190 K CA 1.446 57.584 56.287 -0.248 0.000 0.931 190 K CB -0.064 32.265 32.500 -0.286 0.000 0.714 190 K HN 0.170 nan 8.250 nan 0.000 0.440 191 K N 0.980 121.343 120.400 -0.060 0.000 2.032 191 K HA -0.140 4.181 4.320 0.001 0.000 0.209 191 K C 1.935 178.578 176.600 0.072 0.000 1.048 191 K CA 1.345 57.640 56.287 0.013 0.000 0.927 191 K CB 0.181 32.672 32.500 -0.015 0.000 0.712 191 K HN -0.057 nan 8.250 nan 0.000 0.441 192 K N 0.543 120.967 120.400 0.041 0.000 2.097 192 K HA -0.148 4.172 4.320 0.001 0.000 0.206 192 K C 2.076 178.717 176.600 0.069 0.000 1.049 192 K CA 0.781 57.111 56.287 0.070 0.000 0.933 192 K CB -0.314 32.219 32.500 0.055 0.000 0.717 192 K HN 0.146 nan 8.250 nan 0.000 0.442 193 L N 0.211 121.470 121.223 0.061 0.000 2.056 193 L HA -0.162 4.179 4.340 0.001 0.000 0.207 193 L C 2.317 179.178 176.870 -0.015 0.000 1.078 193 L CA 1.568 56.402 54.840 -0.010 0.000 0.749 193 L CB -0.765 41.274 42.059 -0.032 0.000 0.901 193 L HN 0.100 nan 8.230 nan 0.000 0.433 194 Y N -0.268 120.003 120.300 -0.048 0.000 2.165 194 Y HA -0.251 4.300 4.550 0.001 0.000 0.286 194 Y C 2.253 178.125 175.900 -0.047 0.000 1.155 194 Y CA 2.126 60.206 58.100 -0.032 0.000 1.164 194 Y CB -0.243 38.214 38.460 -0.005 0.000 0.978 194 Y HN 0.203 nan 8.280 nan 0.000 0.513 195 L N -1.212 120.038 121.223 0.044 0.000 2.093 195 L HA -0.221 4.120 4.340 0.001 0.000 0.208 195 L C 2.840 179.541 176.870 -0.282 0.000 1.085 195 L CA 1.278 56.067 54.840 -0.086 0.000 0.755 195 L CB -0.720 41.385 42.059 0.075 0.000 0.904 195 L HN 0.482 nan 8.230 nan 0.000 0.435 196 C N -0.389 118.806 119.300 -0.176 0.000 2.457 196 C HA -0.081 4.379 4.460 0.001 0.000 0.278 196 C C 2.653 177.447 174.990 -0.326 0.000 1.309 196 C CA 0.115 58.965 59.018 -0.281 0.000 1.735 196 C CB -0.596 27.059 27.740 -0.141 0.000 1.992 196 C HN 0.452 nan 8.230 nan 0.000 0.493 197 L N 0.809 121.890 121.223 -0.236 0.000 2.083 197 L HA -0.038 4.302 4.340 0.001 0.000 0.209 197 L C 2.470 179.197 176.870 -0.239 0.000 1.083 197 L CA 2.163 56.901 54.840 -0.171 0.000 0.752 197 L CB -1.049 40.914 42.059 -0.159 0.000 0.899 197 L HN 0.360 nan 8.230 nan 0.000 0.433 198 M N -1.363 118.015 119.600 -0.371 0.000 2.132 198 M HA -0.145 4.336 4.480 0.001 0.000 0.263 198 M C 2.328 178.385 176.300 -0.406 0.000 1.065 198 M CA 1.660 56.750 55.300 -0.350 0.000 1.122 198 M CB -0.430 31.955 32.600 -0.358 0.000 1.365 198 M HN 0.157 nan 8.290 nan 0.000 0.411 199 S N -0.695 114.693 115.700 -0.520 0.000 2.402 199 S HA -0.071 4.400 4.470 0.001 0.000 0.229 199 S C 1.883 176.264 174.600 -0.366 0.000 1.021 199 S CA 1.330 59.192 58.200 -0.563 0.000 0.974 199 S CB -0.494 62.239 63.200 -0.779 0.000 0.800 199 S HN 0.402 nan 8.310 nan 0.000 0.484 200 V N 2.428 122.186 119.914 -0.260 0.000 2.427 200 V HA -0.140 3.980 4.120 0.001 0.000 0.248 200 V C 2.223 178.328 176.094 0.020 0.000 1.051 200 V CA 1.759 64.031 62.300 -0.047 0.000 1.048 200 V CB -0.933 30.957 31.823 0.112 0.000 0.666 200 V HN 0.458 nan 8.190 nan 0.000 0.456 201 N N 0.962 119.633 118.700 -0.047 0.000 2.084 201 N HA -0.163 4.578 4.740 0.001 0.000 0.190 201 N C 1.772 177.245 175.510 -0.063 0.000 1.030 201 N CA 1.681 54.735 53.050 0.006 0.000 0.849 201 N CB -0.342 38.162 38.487 0.028 0.000 1.012 201 N HN 0.394 nan 8.380 nan 0.000 0.423 202 A N 0.648 123.247 122.820 -0.369 0.000 1.972 202 A HA -0.100 4.220 4.320 0.001 0.000 0.219 202 A C 2.274 179.756 177.584 -0.169 0.000 1.169 202 A CA 1.170 52.887 52.037 -0.534 0.000 0.635 202 A CB -0.852 17.547 19.000 -1.001 0.000 0.810 202 A HN 0.499 nan 8.150 nan 0.000 0.446 203 L N -0.812 120.352 121.223 -0.097 0.000 2.027 203 L HA -0.148 4.192 4.340 0.001 0.000 0.206 203 L C 2.428 179.420 176.870 0.203 0.000 1.074 203 L CA 1.800 56.658 54.840 0.031 0.000 0.745 203 L CB -0.345 41.750 42.059 0.059 0.000 0.898 203 L HN 0.331 nan 8.230 nan 0.000 0.433 204 E N 0.388 120.743 120.200 0.257 0.000 2.072 204 E HA -0.153 4.198 4.350 0.001 0.000 0.190 204 E C 2.208 179.023 176.600 0.359 0.000 0.982 204 E CA 1.217 57.845 56.400 0.379 0.000 0.803 204 E CB -0.385 29.524 29.700 0.348 0.000 0.755 204 E HN 0.638 nan 8.360 nan 0.000 0.453 205 A N 0.654 123.601 122.820 0.211 0.000 1.908 205 A HA -0.131 4.190 4.320 0.001 0.000 0.218 205 A C 2.159 179.778 177.584 0.058 0.000 1.181 205 A CA 1.570 53.678 52.037 0.118 0.000 0.627 205 A CB -0.244 18.844 19.000 0.147 0.000 0.818 205 A HN 0.212 nan 8.150 nan 0.000 0.445 206 I N -3.098 117.555 120.570 0.137 0.000 4.398 206 I HA 0.055 4.226 4.170 0.001 0.000 0.310 206 I C 2.239 178.456 176.117 0.167 0.000 1.232 206 I CA -0.014 61.364 61.300 0.130 0.000 1.312 206 I CB 0.080 38.138 38.000 0.096 0.000 1.347 206 I HN 0.071 nan 8.210 nan 0.000 0.454 207 R N 0.398 120.955 120.500 0.095 0.000 2.127 207 R HA -0.110 4.230 4.340 0.001 0.000 0.238 207 R C 1.933 178.154 176.300 -0.130 0.000 1.134 207 R CA 1.547 57.648 56.100 0.003 0.000 0.975 207 R CB -0.327 29.913 30.300 -0.100 0.000 0.865 207 R HN 0.205 nan 8.270 nan 0.000 0.447 208 F N -0.657 119.238 119.950 -0.091 0.000 2.293 208 F HA -0.032 4.496 4.527 0.001 0.000 0.297 208 F C 1.684 176.932 175.800 -0.920 0.000 1.089 208 F CA 0.717 58.388 58.000 -0.548 0.000 1.377 208 F CB -0.231 38.367 39.000 -0.670 0.000 1.051 208 F HN -0.099 nan 8.300 nan 0.000 0.511 209 Y N -0.304 119.862 120.300 -0.225 0.000 2.151 209 Y HA -0.249 4.301 4.550 0.001 0.000 0.284 209 Y C 2.456 178.504 175.900 0.246 0.000 1.166 209 Y CA 1.543 59.693 58.100 0.083 0.000 1.163 209 Y CB -1.308 37.312 38.460 0.268 0.000 0.974 209 Y HN -0.175 nan 8.280 nan 0.000 0.511 210 V N -0.690 119.411 119.914 0.312 0.000 2.626 210 V HA -0.242 3.879 4.120 0.001 0.000 0.252 210 V C 2.367 178.623 176.094 0.269 0.000 1.067 210 V CA 1.391 63.897 62.300 0.342 0.000 1.081 210 V CB -1.369 30.646 31.823 0.321 0.000 0.686 210 V HN 0.441 nan 8.190 nan 0.000 0.468 211 A N -0.112 122.795 122.820 0.143 0.000 1.898 211 A HA -0.044 4.276 4.320 0.001 0.000 0.214 211 A C 1.998 179.709 177.584 0.213 0.000 1.183 211 A CA 1.115 53.252 52.037 0.166 0.000 0.622 211 A CB -0.547 18.490 19.000 0.061 0.000 0.824 211 A HN 0.386 nan 8.150 nan 0.000 0.444 212 F N 0.595 120.585 119.950 0.066 0.000 2.043 212 F HA -0.194 4.333 4.527 0.001 0.000 0.297 212 F C 2.929 178.671 175.800 -0.097 0.000 1.121 212 F CA 0.507 58.430 58.000 -0.128 0.000 1.199 212 F CB -1.465 37.523 39.000 -0.020 0.000 0.968 212 F HN 0.287 nan 8.300 nan 0.000 0.478 213 A N -0.536 122.474 122.820 0.316 0.000 1.915 213 A HA -0.294 4.026 4.320 0.001 0.000 0.220 213 A C 2.488 180.210 177.584 0.230 0.000 1.198 213 A CA 2.264 54.424 52.037 0.205 0.000 0.647 213 A CB -1.571 17.469 19.000 0.065 0.000 0.825 213 A HN 0.514 nan 8.150 nan 0.000 0.456 214 C N -1.140 118.272 119.300 0.186 0.000 2.440 214 C HA -0.016 4.445 4.460 0.001 0.000 0.278 214 C C 3.305 178.361 174.990 0.110 0.000 1.295 214 C CA 1.171 60.268 59.018 0.132 0.000 1.738 214 C CB -1.223 26.611 27.740 0.156 0.000 1.987 214 C HN 0.653 nan 8.230 nan 0.000 0.492 215 S N 0.933 116.678 115.700 0.075 0.000 2.356 215 S HA -0.122 4.348 4.470 0.001 0.000 0.223 215 S C 1.365 175.920 174.600 -0.075 0.000 1.032 215 S CA 1.562 59.775 58.200 0.022 0.000 1.005 215 S CB -0.439 62.583 63.200 -0.296 0.000 0.867 215 S HN 0.555 nan 8.310 nan 0.000 0.449 216 F N 1.933 121.882 119.950 -0.002 0.000 2.293 216 F HA 0.090 4.618 4.527 0.001 0.000 0.300 216 F C 2.434 178.151 175.800 -0.137 0.000 1.086 216 F CA -0.002 57.840 58.000 -0.263 0.000 1.375 216 F CB -1.212 37.611 39.000 -0.296 0.000 1.045 216 F HN 0.166 nan 8.300 nan 0.000 0.516 217 A N -0.006 122.907 122.820 0.154 0.000 1.902 217 A HA -0.167 4.154 4.320 0.001 0.000 0.217 217 A C 2.058 179.483 177.584 -0.265 0.000 1.181 217 A CA 1.464 53.407 52.037 -0.156 0.000 0.623 217 A CB -1.239 17.686 19.000 -0.125 0.000 0.818 217 A HN 0.260 nan 8.150 nan 0.000 0.443 218 F N 0.218 120.136 119.950 -0.054 0.000 2.102 218 F HA -0.089 4.439 4.527 0.001 0.000 0.298 218 F C 2.848 178.578 175.800 -0.117 0.000 1.105 218 F CA 0.870 58.820 58.000 -0.083 0.000 1.239 218 F CB -0.890 38.070 39.000 -0.067 0.000 0.991 218 F HN 0.255 nan 8.300 nan 0.000 0.474 219 A N -0.239 122.591 122.820 0.017 0.000 1.908 219 A HA -0.196 4.125 4.320 0.001 0.000 0.218 219 A C 2.212 179.807 177.584 0.019 0.000 1.181 219 A CA 1.701 53.679 52.037 -0.099 0.000 0.627 219 A CB -0.675 17.977 19.000 -0.580 0.000 0.818 219 A HN 0.252 nan 8.150 nan 0.000 0.445 220 E N 0.073 120.243 120.200 -0.049 0.000 2.130 220 E HA -0.179 4.172 4.350 0.001 0.000 0.196 220 E C 1.769 178.354 176.600 -0.025 0.000 0.998 220 E CA 0.999 57.398 56.400 -0.002 0.000 0.806 220 E CB -0.284 29.198 29.700 -0.363 0.000 0.738 220 E HN 0.613 nan 8.360 nan 0.000 0.459 221 R N 0.481 120.952 120.500 -0.048 0.000 2.335 221 R HA 0.057 4.398 4.340 0.001 0.000 0.223 221 R C 0.026 176.339 176.300 0.021 0.000 0.940 221 R CA 0.041 56.129 56.100 -0.022 0.000 1.086 221 R CB 0.055 30.343 30.300 -0.020 0.000 1.073 221 R HN 0.179 nan 8.270 nan 0.000 0.504 222 E N 0.297 120.528 120.200 0.052 0.000 2.791 222 E HA -0.216 4.135 4.350 0.001 0.000 0.271 222 E C -0.728 175.891 176.600 0.031 0.000 1.044 222 E CA 0.513 56.947 56.400 0.055 0.000 0.814 222 E CB -1.200 28.523 29.700 0.038 0.000 1.400 222 E HN 0.352 nan 8.360 nan 0.000 0.423 223 L N 0.015 121.258 121.223 0.034 0.000 2.319 223 L HA 0.461 4.802 4.340 0.001 0.000 0.267 223 L C 0.875 177.709 176.870 -0.061 0.000 1.011 223 L CA -1.273 53.557 54.840 -0.017 0.000 0.818 223 L CB 1.024 43.082 42.059 -0.003 0.000 1.316 223 L HN 0.032 nan 8.230 nan 0.000 0.432 224 M N 0.871 120.374 119.600 -0.163 0.000 2.787 224 M HA -0.214 4.266 4.480 0.001 0.000 0.176 224 M C 0.521 176.777 176.300 -0.075 0.000 1.139 224 M CA 0.698 55.872 55.300 -0.209 0.000 0.681 224 M CB -1.645 30.690 32.600 -0.443 0.000 1.180 224 M HN 0.743 nan 8.290 nan 0.000 0.788 225 E N -0.008 120.176 120.200 -0.027 0.000 2.371 225 E HA 0.053 4.404 4.350 0.001 0.000 0.194 225 E C 2.009 178.636 176.600 0.045 0.000 1.012 225 E CA 0.829 57.248 56.400 0.032 0.000 0.860 225 E CB 0.198 29.934 29.700 0.059 0.000 0.811 225 E HN 0.841 nan 8.360 nan 0.000 0.502 226 G N 1.787 110.600 108.800 0.021 0.000 2.404 226 G HA2 -0.323 3.637 3.960 0.001 0.000 0.214 226 G HA3 -0.323 3.637 3.960 0.001 0.000 0.214 226 G C 1.445 176.375 174.900 0.050 0.000 1.189 226 G CA 0.909 46.032 45.100 0.038 0.000 0.789 226 G HN 0.201 nan 8.290 nan 0.000 0.533 227 N N 1.146 119.875 118.700 0.048 0.000 2.061 227 N HA -0.105 4.636 4.740 0.001 0.000 0.193 227 N C 2.327 177.873 175.510 0.060 0.000 1.030 227 N CA 2.088 55.192 53.050 0.090 0.000 0.856 227 N CB -0.368 38.223 38.487 0.173 0.000 1.023 227 N HN 0.247 nan 8.380 nan 0.000 0.424 228 A N -0.153 122.697 122.820 0.050 0.000 1.972 228 A HA -0.125 4.196 4.320 0.001 0.000 0.219 228 A C 2.155 179.833 177.584 0.156 0.000 1.169 228 A CA 1.501 53.579 52.037 0.067 0.000 0.635 228 A CB -0.476 18.527 19.000 0.005 0.000 0.810 228 A HN 0.370 nan 8.150 nan 0.000 0.446 229 K N -0.421 120.039 120.400 0.101 0.000 2.057 229 K HA -0.005 4.316 4.320 0.001 0.000 0.206 229 K C 1.740 178.292 176.600 -0.079 0.000 1.050 229 K CA 1.247 57.565 56.287 0.051 0.000 0.935 229 K CB -0.167 32.351 32.500 0.030 0.000 0.715 229 K HN 0.397 nan 8.250 nan 0.000 0.439 230 I N 1.256 121.781 120.570 -0.075 0.000 2.252 230 I HA -0.230 3.940 4.170 0.001 0.000 0.245 230 I C 2.010 177.987 176.117 -0.233 0.000 1.102 230 I CA 1.244 62.436 61.300 -0.180 0.000 1.385 230 I CB -0.792 37.207 38.000 -0.002 0.000 1.064 230 I HN 0.151 nan 8.210 nan 0.000 0.414 231 I N 0.458 120.957 120.570 -0.118 0.000 2.493 231 I HA -0.227 3.944 4.170 0.001 0.000 0.254 231 I C 2.613 178.618 176.117 -0.187 0.000 1.160 231 I CA 1.056 62.238 61.300 -0.196 0.000 1.445 231 I CB -1.118 36.692 38.000 -0.316 0.000 1.086 231 I HN 0.296 nan 8.210 nan 0.000 0.433 232 R N 0.982 121.494 120.500 0.020 0.000 2.092 232 R HA -0.091 4.250 4.340 0.001 0.000 0.231 232 R C 2.385 178.526 176.300 -0.265 0.000 1.119 232 R CA 0.980 57.090 56.100 0.017 0.000 0.970 232 R CB -0.021 30.322 30.300 0.071 0.000 0.864 232 R HN 0.278 nan 8.270 nan 0.000 0.440 233 L N 0.189 121.122 121.223 -0.483 0.000 2.056 233 L HA -0.152 4.189 4.340 0.001 0.000 0.207 233 L C 2.315 178.927 176.870 -0.430 0.000 1.078 233 L CA 1.094 55.455 54.840 -0.797 0.000 0.749 233 L CB -0.276 40.694 42.059 -1.815 0.000 0.901 233 L HN 0.240 nan 8.230 nan 0.000 0.433 234 I N -0.066 120.275 120.570 -0.381 0.000 2.179 234 I HA -0.290 3.881 4.170 0.001 0.000 0.242 234 I C 2.769 178.712 176.117 -0.290 0.000 1.088 234 I CA 1.281 62.370 61.300 -0.351 0.000 1.357 234 I CB -0.470 37.270 38.000 -0.433 0.000 1.051 234 I HN 0.198 nan 8.210 nan 0.000 0.409 235 A N 0.478 123.014 122.820 -0.474 0.000 2.019 235 A HA -0.219 4.101 4.320 0.001 0.000 0.219 235 A C 2.453 179.984 177.584 -0.087 0.000 1.164 235 A CA 1.313 53.095 52.037 -0.425 0.000 0.644 235 A CB -0.602 17.948 19.000 -0.750 0.000 0.805 235 A HN 0.319 nan 8.150 nan 0.000 0.449 236 R N -0.195 120.237 120.500 -0.113 0.000 2.092 236 R HA -0.142 4.198 4.340 0.001 0.000 0.231 236 R C 1.116 177.493 176.300 0.128 0.000 1.119 236 R CA 1.770 57.844 56.100 -0.044 0.000 0.970 236 R CB -0.380 29.773 30.300 -0.246 0.000 0.864 236 R HN 0.448 nan 8.270 nan 0.000 0.440 237 D N 0.568 121.066 120.400 0.164 0.000 2.097 237 D HA -0.136 4.505 4.640 0.001 0.000 0.197 237 D C 1.811 177.983 176.300 -0.213 0.000 0.984 237 D CA 0.960 55.074 54.000 0.191 0.000 0.826 237 D CB -0.152 40.913 40.800 0.443 0.000 0.973 237 D HN 0.126 nan 8.370 nan 0.000 0.460 238 E N 0.791 120.950 120.200 -0.070 0.000 2.130 238 E HA -0.123 4.227 4.350 0.001 0.000 0.196 238 E C 1.975 178.660 176.600 0.141 0.000 0.998 238 E CA 0.931 57.338 56.400 0.012 0.000 0.806 238 E CB -0.483 29.358 29.700 0.234 0.000 0.738 238 E HN 0.244 nan 8.360 nan 0.000 0.459 239 A N 0.424 123.360 122.820 0.193 0.000 1.933 239 A HA -0.147 4.174 4.320 0.001 0.000 0.218 239 A C 2.322 180.006 177.584 0.166 0.000 1.175 239 A CA 1.189 53.362 52.037 0.226 0.000 0.628 239 A CB -0.586 18.547 19.000 0.222 0.000 0.814 239 A HN 0.248 nan 8.150 nan 0.000 0.444 240 L N -1.545 119.764 121.223 0.143 0.000 2.056 240 L HA -0.181 4.160 4.340 0.001 0.000 0.207 240 L C 2.518 179.537 176.870 0.247 0.000 1.078 240 L CA 1.573 56.512 54.840 0.164 0.000 0.749 240 L CB -0.920 41.292 42.059 0.256 0.000 0.901 240 L HN 0.566 nan 8.230 nan 0.000 0.433 241 H N -0.223 118.961 119.070 0.189 0.000 2.387 241 H HA -0.219 4.338 4.556 0.001 0.000 0.299 241 H C 2.310 177.591 175.328 -0.078 0.000 1.099 241 H CA 1.377 57.397 56.048 -0.046 0.000 1.315 241 H CB 0.047 29.764 29.762 -0.075 0.000 1.380 241 H HN 0.287 nan 8.280 nan 0.000 0.513 242 L N 0.421 121.757 121.223 0.188 0.000 2.093 242 L HA -0.102 4.238 4.340 0.001 0.000 0.208 242 L C 2.135 179.069 176.870 0.105 0.000 1.085 242 L CA 1.448 56.375 54.840 0.145 0.000 0.755 242 L CB -0.391 41.778 42.059 0.182 0.000 0.904 242 L HN 0.059 nan 8.230 nan 0.000 0.435 243 T N 0.124 114.741 114.554 0.105 0.000 2.759 243 T HA -0.119 4.232 4.350 0.001 0.000 0.269 243 T C 1.663 176.433 174.700 0.116 0.000 1.042 243 T CA 1.364 63.527 62.100 0.104 0.000 1.140 243 T CB -0.781 68.118 68.868 0.051 0.000 0.864 243 T HN 0.684 nan 8.240 nan 0.000 0.455 244 G N 1.475 110.304 108.800 0.047 0.000 2.404 244 G HA2 -0.221 3.740 3.960 0.001 0.000 0.215 244 G HA3 -0.221 3.740 3.960 0.001 0.000 0.215 244 G C 1.864 176.879 174.900 0.192 0.000 1.174 244 G CA 1.607 46.761 45.100 0.091 0.000 0.780 244 G HN 0.605 nan 8.290 nan 0.000 0.537 245 T N -1.266 113.342 114.554 0.090 0.000 2.867 245 T HA -0.061 4.289 4.350 0.001 0.000 0.268 245 T C 2.218 176.985 174.700 0.113 0.000 1.057 245 T CA 1.517 63.687 62.100 0.116 0.000 1.136 245 T CB -0.272 68.646 68.868 0.083 0.000 0.874 245 T HN 0.389 nan 8.240 nan 0.000 0.466 246 Q N 0.136 119.989 119.800 0.089 0.000 2.050 246 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 246 Q C 2.322 178.316 176.000 -0.010 0.000 0.980 246 Q CA 1.836 57.654 55.803 0.026 0.000 0.840 246 Q CB -0.296 28.430 28.738 -0.020 0.000 0.898 246 Q HN 0.716 nan 8.270 nan 0.000 0.424 247 H N -0.094 118.973 119.070 -0.006 0.000 2.353 247 H HA -0.065 4.492 4.556 0.001 0.000 0.300 247 H C 2.036 177.385 175.328 0.034 0.000 1.090 247 H CA 1.623 57.639 56.048 -0.054 0.000 1.327 247 H CB 0.061 29.703 29.762 -0.200 0.000 1.383 247 H HN 0.144 nan 8.280 nan 0.000 0.508 248 M N -0.386 119.385 119.600 0.286 0.000 2.080 248 M HA -0.187 4.293 4.480 0.001 0.000 0.260 248 M C 2.046 178.479 176.300 0.221 0.000 1.068 248 M CA 1.449 56.933 55.300 0.308 0.000 1.109 248 M CB -0.221 32.600 32.600 0.367 0.000 1.342 248 M HN 0.230 nan 8.290 nan 0.000 0.405 249 L N -0.023 121.293 121.223 0.156 0.000 2.017 249 L HA -0.260 4.081 4.340 0.001 0.000 0.208 249 L C 2.208 179.177 176.870 0.164 0.000 1.073 249 L CA 1.092 56.013 54.840 0.135 0.000 0.745 249 L CB -0.846 41.230 42.059 0.028 0.000 0.894 249 L HN 0.349 nan 8.230 nan 0.000 0.432 250 N N 0.043 118.787 118.700 0.074 0.000 2.149 250 N HA -0.161 4.579 4.740 0.001 0.000 0.188 250 N C 1.916 177.454 175.510 0.047 0.000 1.019 250 N CA 1.225 54.295 53.050 0.033 0.000 0.857 250 N CB -0.345 38.102 38.487 -0.066 0.000 0.997 250 N HN 0.293 nan 8.380 nan 0.000 0.426 251 L N 0.413 121.662 121.223 0.043 0.000 2.027 251 L HA -0.085 4.256 4.340 0.001 0.000 0.206 251 L C 2.238 179.167 176.870 0.099 0.000 1.074 251 L CA 0.740 55.594 54.840 0.024 0.000 0.745 251 L CB -0.391 41.602 42.059 -0.110 0.000 0.898 251 L HN 0.108 nan 8.230 nan 0.000 0.433 252 L N -0.752 120.572 121.223 0.168 0.000 1.994 252 L HA -0.232 4.109 4.340 0.001 0.000 0.208 252 L C 2.824 179.773 176.870 0.133 0.000 1.071 252 L CA 1.365 56.330 54.840 0.209 0.000 0.745 252 L CB -0.485 41.784 42.059 0.350 0.000 0.892 252 L HN 0.168 nan 8.230 nan 0.000 0.431 253 R N -0.121 120.468 120.500 0.148 0.000 2.105 253 R HA -0.158 4.183 4.340 0.001 0.000 0.239 253 R C 2.458 178.779 176.300 0.034 0.000 1.135 253 R CA 1.721 57.861 56.100 0.067 0.000 0.967 253 R CB -0.333 30.032 30.300 0.109 0.000 0.861 253 R HN 0.491 nan 8.270 nan 0.000 0.442 254 S N -1.053 114.677 115.700 0.050 0.000 2.515 254 S HA 0.017 4.487 4.470 0.001 0.000 0.231 254 S C 1.571 176.195 174.600 0.041 0.000 0.987 254 S CA 0.657 58.880 58.200 0.039 0.000 0.936 254 S CB 0.205 63.431 63.200 0.045 0.000 0.766 254 S HN 0.548 nan 8.310 nan 0.000 0.528 255 G N 1.021 109.850 108.800 0.048 0.000 2.189 255 G HA2 -0.314 3.646 3.960 0.001 0.000 0.267 255 G HA3 -0.314 3.646 3.960 0.001 0.000 0.267 255 G C 1.023 175.966 174.900 0.072 0.000 0.975 255 G CA 0.328 45.458 45.100 0.049 0.000 0.644 255 G HN 1.200 nan 8.290 nan 0.000 0.537 256 A N -0.249 122.624 122.820 0.088 0.000 2.019 256 A HA 0.156 4.477 4.320 0.001 0.000 0.219 256 A C 1.894 179.573 177.584 0.158 0.000 1.164 256 A CA 2.460 54.565 52.037 0.114 0.000 0.644 256 A CB -0.263 18.814 19.000 0.128 0.000 0.805 256 A HN 0.585 nan 8.150 nan 0.000 0.449 257 D N -1.497 119.010 120.400 0.179 0.000 2.338 257 D HA 0.033 4.673 4.640 0.001 0.000 0.224 257 D C -0.281 176.126 176.300 0.178 0.000 0.967 257 D CA 0.848 54.985 54.000 0.228 0.000 0.896 257 D CB 0.289 41.248 40.800 0.265 0.000 1.028 257 D HN 0.264 nan 8.370 nan 0.000 0.493 258 D N -1.171 119.318 120.400 0.148 0.000 2.616 258 D HA 0.155 4.795 4.640 0.001 0.000 0.238 258 D C -2.080 174.267 176.300 0.079 0.000 1.354 258 D CA -1.786 52.287 54.000 0.122 0.000 0.970 258 D CB 1.942 42.835 40.800 0.155 0.000 1.369 258 D HN -0.147 nan 8.370 nan 0.000 0.585 259 P HA -0.198 nan 4.420 nan 0.000 0.216 259 P C 1.135 178.442 177.300 0.011 0.000 1.153 259 P CA 1.102 64.222 63.100 0.033 0.000 0.858 259 P CB 0.444 32.160 31.700 0.027 0.000 0.789 260 E N -1.064 119.140 120.200 0.007 0.000 2.204 260 E HA -0.156 4.195 4.350 0.001 0.000 0.195 260 E C 1.954 178.531 176.600 -0.039 0.000 0.990 260 E CA 0.968 57.355 56.400 -0.022 0.000 0.821 260 E CB -0.347 29.334 29.700 -0.032 0.000 0.750 260 E HN -0.021 nan 8.360 nan 0.000 0.477 261 M N -0.032 119.561 119.600 -0.011 0.000 2.374 261 M HA -0.034 4.447 4.480 0.001 0.000 0.264 261 M C 2.142 178.381 176.300 -0.101 0.000 1.067 261 M CA 1.090 56.368 55.300 -0.037 0.000 1.103 261 M CB -0.557 32.075 32.600 0.055 0.000 1.402 261 M HN 0.262 nan 8.290 nan 0.000 0.444 262 A N 0.018 122.803 122.820 -0.058 0.000 1.929 262 A HA -0.126 4.194 4.320 0.001 0.000 0.216 262 A C 2.008 179.535 177.584 -0.096 0.000 1.176 262 A CA 1.248 53.244 52.037 -0.068 0.000 0.628 262 A CB -0.438 18.547 19.000 -0.025 0.000 0.816 262 A HN 0.529 nan 8.150 nan 0.000 0.444 263 E N -0.189 119.963 120.200 -0.079 0.000 2.051 263 E HA -0.142 4.209 4.350 0.001 0.000 0.192 263 E C 1.813 178.345 176.600 -0.114 0.000 0.991 263 E CA 1.225 57.578 56.400 -0.078 0.000 0.799 263 E CB -0.289 29.375 29.700 -0.060 0.000 0.748 263 E HN 0.656 nan 8.360 nan 0.000 0.449 264 I N 1.174 121.655 120.570 -0.147 0.000 2.286 264 I HA -0.267 3.904 4.170 0.001 0.000 0.248 264 I C 2.478 178.413 176.117 -0.302 0.000 1.115 264 I CA 0.838 62.025 61.300 -0.189 0.000 1.392 264 I CB -0.187 37.697 38.000 -0.193 0.000 1.065 264 I HN 0.096 nan 8.210 nan 0.000 0.418 265 A N 0.092 122.654 122.820 -0.429 0.000 1.902 265 A HA -0.201 4.119 4.320 0.001 0.000 0.217 265 A C 2.266 179.719 177.584 -0.219 0.000 1.181 265 A CA 1.481 53.177 52.037 -0.568 0.000 0.623 265 A CB -0.394 18.296 19.000 -0.517 0.000 0.818 265 A HN 0.293 nan 8.150 nan 0.000 0.443 266 E N 0.052 120.170 120.200 -0.138 0.000 2.047 266 E HA -0.167 4.184 4.350 0.001 0.000 0.191 266 E C 1.966 178.532 176.600 -0.055 0.000 0.987 266 E CA 1.323 57.681 56.400 -0.071 0.000 0.799 266 E CB -0.426 29.239 29.700 -0.058 0.000 0.752 266 E HN 0.752 nan 8.360 nan 0.000 0.449 267 E N -0.331 119.829 120.200 -0.066 0.000 2.097 267 E HA -0.186 4.165 4.350 0.001 0.000 0.196 267 E C 2.073 178.660 176.600 -0.022 0.000 1.000 267 E CA 1.227 57.601 56.400 -0.044 0.000 0.804 267 E CB -0.109 29.561 29.700 -0.050 0.000 0.740 267 E HN 0.209 nan 8.360 nan 0.000 0.454 268 C N 0.609 119.894 119.300 -0.025 0.000 2.539 268 C HA 0.043 4.504 4.460 0.001 0.000 0.268 268 C C 2.169 177.209 174.990 0.083 0.000 1.395 268 C CA -0.357 58.684 59.018 0.038 0.000 1.757 268 C CB -0.567 27.210 27.740 0.062 0.000 1.851 268 C HN 0.365 nan 8.230 nan 0.000 0.545 269 K N 0.472 120.906 120.400 0.057 0.000 2.030 269 K HA -0.309 4.012 4.320 0.001 0.000 0.222 269 K C 2.150 178.811 176.600 0.102 0.000 1.056 269 K CA 2.001 58.336 56.287 0.080 0.000 0.957 269 K CB -0.347 32.170 32.500 0.028 0.000 0.727 269 K HN 0.310 nan 8.250 nan 0.000 0.452 270 Q N 0.833 120.667 119.800 0.056 0.000 2.112 270 Q HA -0.222 4.119 4.340 0.001 0.000 0.206 270 Q C 1.794 177.876 176.000 0.138 0.000 0.987 270 Q CA 2.221 58.062 55.803 0.063 0.000 0.858 270 Q CB -0.250 28.498 28.738 0.016 0.000 0.905 270 Q HN 0.519 nan 8.270 nan 0.000 0.420 271 E N -1.561 118.709 120.200 0.116 0.000 2.150 271 E HA -0.147 4.203 4.350 0.001 0.000 0.193 271 E C 1.937 178.625 176.600 0.146 0.000 0.985 271 E CA 1.263 57.740 56.400 0.127 0.000 0.814 271 E CB -0.347 29.416 29.700 0.106 0.000 0.752 271 E HN 0.363 nan 8.360 nan 0.000 0.466 272 C N 0.393 119.793 119.300 0.168 0.000 2.446 272 C HA -0.112 4.348 4.460 0.001 0.000 0.277 272 C C 2.479 177.601 174.990 0.220 0.000 1.275 272 C CA 0.909 60.031 59.018 0.174 0.000 1.727 272 C CB -1.293 26.577 27.740 0.216 0.000 2.010 272 C HN 0.604 nan 8.230 nan 0.000 0.486 273 Y N 2.200 122.554 120.300 0.089 0.000 2.145 273 Y HA -0.199 4.351 4.550 0.001 0.000 0.286 273 Y C 2.126 178.065 175.900 0.065 0.000 1.145 273 Y CA 2.114 60.248 58.100 0.057 0.000 1.148 273 Y CB -0.431 38.028 38.460 -0.001 0.000 0.981 273 Y HN 0.309 nan 8.280 nan 0.000 0.507 274 D N 0.273 120.826 120.400 0.254 0.000 2.117 274 D HA -0.173 4.467 4.640 0.001 0.000 0.197 274 D C 2.163 178.491 176.300 0.047 0.000 0.987 274 D CA 1.747 55.829 54.000 0.137 0.000 0.829 274 D CB -0.590 40.295 40.800 0.143 0.000 0.961 274 D HN 0.518 nan 8.370 nan 0.000 0.460 275 L N -1.330 119.926 121.223 0.054 0.000 2.056 275 L HA -0.033 4.308 4.340 0.001 0.000 0.207 275 L C 2.096 178.931 176.870 -0.058 0.000 1.078 275 L CA 1.537 56.372 54.840 -0.008 0.000 0.749 275 L CB -1.237 40.784 42.059 -0.063 0.000 0.901 275 L HN -0.160 nan 8.230 nan 0.000 0.433 276 F N 0.036 119.901 119.950 -0.142 0.000 2.146 276 F HA -0.114 4.414 4.527 0.001 0.000 0.298 276 F C 2.382 178.081 175.800 -0.168 0.000 1.096 276 F CA 1.817 59.722 58.000 -0.159 0.000 1.275 276 F CB -0.371 38.508 39.000 -0.203 0.000 1.008 276 F HN -0.075 nan 8.300 nan 0.000 0.480 277 V N -0.263 119.617 119.914 -0.055 0.000 2.343 277 V HA -0.340 3.781 4.120 0.001 0.000 0.247 277 V C 2.278 178.376 176.094 0.006 0.000 1.051 277 V CA 2.121 64.354 62.300 -0.112 0.000 1.036 277 V CB -0.805 30.840 31.823 -0.298 0.000 0.654 277 V HN 0.350 nan 8.190 nan 0.000 0.451 278 Q N 0.587 120.387 119.800 0.001 0.000 2.096 278 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 278 Q C 2.117 178.131 176.000 0.023 0.000 0.982 278 Q CA 2.400 58.218 55.803 0.024 0.000 0.850 278 Q CB -0.483 28.271 28.738 0.026 0.000 0.901 278 Q HN 0.583 nan 8.270 nan 0.000 0.422 279 A N 0.787 123.602 122.820 -0.008 0.000 1.865 279 A HA -0.151 4.170 4.320 0.001 0.000 0.217 279 A C 2.411 180.018 177.584 0.038 0.000 1.191 279 A CA 2.159 54.183 52.037 -0.022 0.000 0.623 279 A CB -1.540 17.390 19.000 -0.116 0.000 0.826 279 A HN 0.628 nan 8.150 nan 0.000 0.444 280 A N -1.508 121.367 122.820 0.092 0.000 1.892 280 A HA -0.268 4.053 4.320 0.001 0.000 0.218 280 A C 2.163 179.825 177.584 0.129 0.000 1.188 280 A CA 1.906 54.031 52.037 0.146 0.000 0.631 280 A CB -0.599 18.569 19.000 0.280 0.000 0.822 280 A HN 0.538 nan 8.150 nan 0.000 0.447 281 Q N -0.667 119.210 119.800 0.129 0.000 2.226 281 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 281 Q C 2.193 178.244 176.000 0.085 0.000 0.975 281 Q CA 1.617 57.488 55.803 0.112 0.000 0.866 281 Q CB -0.188 28.611 28.738 0.102 0.000 0.915 281 Q HN 0.846 nan 8.270 nan 0.000 0.440 282 Q N -0.212 119.625 119.800 0.062 0.000 2.079 282 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 282 Q C 1.866 177.910 176.000 0.073 0.000 0.974 282 Q CA 0.842 56.669 55.803 0.039 0.000 0.840 282 Q CB 0.100 28.831 28.738 -0.012 0.000 0.898 282 Q HN 0.251 nan 8.270 nan 0.000 0.430 283 E N 1.228 121.474 120.200 0.077 0.000 2.085 283 E HA -0.199 4.151 4.350 0.001 0.000 0.194 283 E C 1.794 178.517 176.600 0.205 0.000 0.994 283 E CA 1.218 57.703 56.400 0.141 0.000 0.801 283 E CB -0.105 29.671 29.700 0.127 0.000 0.743 283 E HN 0.214 nan 8.360 nan 0.000 0.453 284 K N 0.663 121.144 120.400 0.134 0.000 2.009 284 K HA -0.154 4.167 4.320 0.001 0.000 0.210 284 K C 1.827 178.509 176.600 0.136 0.000 1.049 284 K CA 1.716 58.068 56.287 0.108 0.000 0.929 284 K CB -0.090 32.450 32.500 0.068 0.000 0.714 284 K HN 0.005 nan 8.250 nan 0.000 0.440 285 D N -0.518 119.966 120.400 0.141 0.000 2.182 285 D HA -0.218 4.423 4.640 0.001 0.000 0.201 285 D C 1.417 177.859 176.300 0.236 0.000 0.986 285 D CA 0.729 54.819 54.000 0.150 0.000 0.847 285 D CB -0.237 40.635 40.800 0.118 0.000 0.942 285 D HN 0.423 nan 8.370 nan 0.000 0.467 286 W N 1.475 122.787 121.300 0.020 0.000 2.388 286 W HA -0.121 4.539 4.660 0.001 0.000 0.294 286 W C 2.012 178.625 176.519 0.157 0.000 1.212 286 W CA 1.281 58.642 57.345 0.026 0.000 1.271 286 W CB 0.110 29.486 29.460 -0.139 0.000 1.126 286 W HN -0.024 nan 8.180 nan 0.000 0.535 287 A N 0.279 123.207 122.820 0.180 0.000 1.898 287 A HA -0.261 4.059 4.320 0.001 0.000 0.216 287 A C 1.820 179.498 177.584 0.156 0.000 1.181 287 A CA 1.897 54.007 52.037 0.122 0.000 0.620 287 A CB -1.317 17.753 19.000 0.116 0.000 0.819 287 A HN 0.334 nan 8.150 nan 0.000 0.442 288 D N -1.665 118.815 120.400 0.133 0.000 2.221 288 D HA -0.200 4.441 4.640 0.001 0.000 0.204 288 D C 1.581 177.966 176.300 0.142 0.000 0.982 288 D CA 1.492 55.567 54.000 0.124 0.000 0.857 288 D CB -0.150 40.714 40.800 0.107 0.000 0.934 288 D HN 0.532 nan 8.370 nan 0.000 0.475 289 Y N 0.905 121.195 120.300 -0.017 0.000 2.114 289 Y HA -0.143 4.408 4.550 0.001 0.000 0.284 289 Y C 2.158 178.001 175.900 -0.095 0.000 1.119 289 Y CA 0.872 58.930 58.100 -0.070 0.000 1.108 289 Y CB -0.802 37.580 38.460 -0.129 0.000 0.995 289 Y HN -0.137 nan 8.280 nan 0.000 0.491 290 L N -0.086 120.866 121.223 -0.453 0.000 2.034 290 L HA -0.271 4.069 4.340 0.001 0.000 0.217 290 L C 1.601 178.203 176.870 -0.447 0.000 1.077 290 L CA 1.848 56.324 54.840 -0.606 0.000 0.769 290 L CB -1.707 39.993 42.059 -0.598 0.000 0.890 290 L HN 0.280 nan 8.230 nan 0.000 0.435 291 F N 0.041 119.892 119.950 -0.165 0.000 2.798 291 F HA 0.152 4.679 4.527 0.001 0.000 0.291 291 F C 1.936 177.673 175.800 -0.104 0.000 1.174 291 F CA -0.300 57.643 58.000 -0.095 0.000 1.392 291 F CB -0.508 38.452 39.000 -0.066 0.000 0.966 291 F HN 0.119 nan 8.300 nan 0.000 0.509 292 R N -0.553 119.917 120.500 -0.050 0.000 2.075 292 R HA -0.037 4.304 4.340 0.001 0.000 0.226 292 R C 0.408 176.646 176.300 -0.103 0.000 1.114 292 R CA 1.475 57.540 56.100 -0.059 0.000 0.972 292 R CB -0.521 29.725 30.300 -0.089 0.000 0.869 292 R HN 0.091 nan 8.270 nan 0.000 0.437 293 D N 0.987 121.284 120.400 -0.173 0.000 2.324 293 D HA 0.205 4.846 4.640 0.001 0.000 0.235 293 D C 0.107 176.219 176.300 -0.314 0.000 1.095 293 D CA 1.207 55.082 54.000 -0.207 0.000 0.871 293 D CB 0.487 41.160 40.800 -0.212 0.000 0.906 293 D HN 0.604 nan 8.370 nan 0.000 0.522 294 G N -0.563 108.105 108.800 -0.221 0.000 2.770 294 G HA2 -0.094 3.866 3.960 0.001 0.000 0.686 294 G HA3 -0.094 3.866 3.960 0.001 0.000 0.686 294 G C -0.060 174.776 174.900 -0.106 0.000 1.180 294 G CA -0.727 44.211 45.100 -0.271 0.000 0.767 294 G HN 0.039 nan 8.290 nan 0.000 0.646 295 S N 0.689 116.474 115.700 0.141 0.000 2.572 295 S HA 0.501 4.972 4.470 0.001 0.000 0.267 295 S C 1.028 175.852 174.600 0.373 0.000 1.361 295 S CA 0.793 59.254 58.200 0.435 0.000 1.009 295 S CB 0.579 63.925 63.200 0.243 0.000 0.888 295 S HN 1.113 nan 8.310 nan 0.000 0.553 296 M N 0.874 120.708 119.600 0.391 0.000 2.573 296 M HA 0.647 5.128 4.480 0.001 0.000 0.309 296 M C -0.269 176.102 176.300 0.120 0.000 1.202 296 M CA -0.934 54.472 55.300 0.177 0.000 0.975 296 M CB 0.472 33.046 32.600 -0.043 0.000 1.600 296 M HN 0.534 nan 8.290 nan 0.000 0.479 297 I N 1.780 122.373 120.570 0.038 0.000 2.533 297 I HA 0.486 4.656 4.170 0.001 0.000 0.284 297 I C 0.933 177.016 176.117 -0.057 0.000 1.109 297 I CA 1.468 62.770 61.300 0.003 0.000 1.412 297 I CB 0.371 38.367 38.000 -0.007 0.000 1.396 297 I HN 1.044 nan 8.210 nan 0.000 0.543 298 G N 4.984 113.757 108.800 -0.045 0.000 2.194 298 G HA2 -0.216 3.744 3.960 0.001 0.000 0.236 298 G HA3 -0.216 3.744 3.960 0.001 0.000 0.236 298 G C -0.498 174.392 174.900 -0.016 0.000 0.987 298 G CA 0.180 45.227 45.100 -0.089 0.000 0.635 298 G HN 0.901 nan 8.290 nan 0.000 0.520 299 L N 0.970 122.213 121.223 0.033 0.000 2.445 299 L HA 0.794 5.134 4.340 0.001 0.000 0.262 299 L C -0.722 176.121 176.870 -0.046 0.000 0.974 299 L CA -0.241 54.636 54.840 0.061 0.000 0.822 299 L CB 2.099 44.243 42.059 0.142 0.000 1.339 299 L HN 0.587 nan 8.230 nan 0.000 0.409 300 N N 1.473 120.013 118.700 -0.265 0.000 2.774 300 N HA 0.367 5.107 4.740 0.001 0.000 0.264 300 N C 0.080 175.105 175.510 -0.808 0.000 1.415 300 N CA -0.499 52.222 53.050 -0.548 0.000 0.815 300 N CB 0.906 39.259 38.487 -0.223 0.000 1.514 300 N HN 0.549 nan 8.380 nan 0.000 0.523 301 K N -0.319 119.561 120.400 -0.866 0.000 2.020 301 K HA -0.242 4.079 4.320 0.001 0.000 0.212 301 K C 0.265 176.704 176.600 -0.267 0.000 1.050 301 K CA 2.068 58.024 56.287 -0.552 0.000 0.929 301 K CB -0.448 31.896 32.500 -0.259 0.000 0.714 301 K HN 0.571 nan 8.250 nan 0.000 0.443 302 D N 0.689 120.977 120.400 -0.186 0.000 2.123 302 D HA -0.154 4.487 4.640 0.001 0.000 0.196 302 D C 2.098 178.346 176.300 -0.087 0.000 0.992 302 D CA 1.402 55.337 54.000 -0.107 0.000 0.833 302 D CB -0.151 40.603 40.800 -0.076 0.000 0.954 302 D HN 0.342 nan 8.370 nan 0.000 0.455 303 I N 0.875 121.386 120.570 -0.098 0.000 2.163 303 I HA -0.220 3.950 4.170 0.001 0.000 0.240 303 I C 2.639 178.746 176.117 -0.016 0.000 1.081 303 I CA 0.532 61.803 61.300 -0.049 0.000 1.353 303 I CB -0.158 37.819 38.000 -0.038 0.000 1.054 303 I HN 0.009 nan 8.210 nan 0.000 0.407 304 L N 0.099 121.287 121.223 -0.059 0.000 1.997 304 L HA -0.357 3.983 4.340 0.001 0.000 0.216 304 L C 2.689 179.607 176.870 0.080 0.000 1.074 304 L CA 2.039 56.895 54.840 0.027 0.000 0.763 304 L CB -0.506 41.506 42.059 -0.077 0.000 0.890 304 L HN 0.471 nan 8.230 nan 0.000 0.434 305 C N -0.914 118.382 119.300 -0.008 0.000 2.425 305 C HA -0.155 4.305 4.460 0.001 0.000 0.277 305 C C 2.778 177.730 174.990 -0.064 0.000 1.280 305 C CA 0.366 59.365 59.018 -0.032 0.000 1.744 305 C CB -0.762 26.944 27.740 -0.056 0.000 1.989 305 C HN 0.556 nan 8.230 nan 0.000 0.491 306 Q N -0.679 119.103 119.800 -0.030 0.000 2.079 306 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 306 Q C 1.956 177.977 176.000 0.035 0.000 0.974 306 Q CA 1.490 57.274 55.803 -0.032 0.000 0.840 306 Q CB -0.565 28.168 28.738 -0.009 0.000 0.898 306 Q HN 0.862 nan 8.270 nan 0.000 0.430 307 Y N 1.169 121.452 120.300 -0.029 0.000 2.181 307 Y HA -0.216 4.334 4.550 0.001 0.000 0.288 307 Y C 2.171 178.122 175.900 0.085 0.000 1.146 307 Y CA 1.024 59.152 58.100 0.046 0.000 1.164 307 Y CB -0.247 38.227 38.460 0.023 0.000 0.982 307 Y HN -0.166 nan 8.280 nan 0.000 0.515 308 V N 0.577 120.451 119.914 -0.067 0.000 2.343 308 V HA -0.303 3.818 4.120 0.001 0.000 0.247 308 V C 2.191 178.168 176.094 -0.195 0.000 1.051 308 V CA 2.334 64.550 62.300 -0.140 0.000 1.036 308 V CB -0.597 31.198 31.823 -0.048 0.000 0.654 308 V HN 0.420 nan 8.190 nan 0.000 0.451 309 E N -0.889 119.130 120.200 -0.302 0.000 2.110 309 E HA -0.264 4.087 4.350 0.001 0.000 0.193 309 E C 2.109 178.654 176.600 -0.092 0.000 0.988 309 E CA 1.763 57.867 56.400 -0.492 0.000 0.804 309 E CB -0.258 29.001 29.700 -0.735 0.000 0.745 309 E HN 0.789 nan 8.360 nan 0.000 0.458 310 Y N 0.931 121.123 120.300 -0.179 0.000 2.163 310 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 310 Y C 2.087 177.899 175.900 -0.147 0.000 1.136 310 Y CA 1.064 59.096 58.100 -0.113 0.000 1.147 310 Y CB -0.143 38.268 38.460 -0.081 0.000 0.987 310 Y HN -0.071 nan 8.280 nan 0.000 0.509 311 I N 0.052 120.382 120.570 -0.401 0.000 2.353 311 I HA -0.225 3.945 4.170 0.001 0.000 0.248 311 I C 2.282 178.225 176.117 -0.290 0.000 1.119 311 I CA 1.749 62.754 61.300 -0.491 0.000 1.417 311 I CB -0.665 37.000 38.000 -0.557 0.000 1.078 311 I HN 0.264 nan 8.210 nan 0.000 0.421 312 T N 0.646 115.118 114.554 -0.136 0.000 2.720 312 T HA -0.166 4.185 4.350 0.001 0.000 0.268 312 T C 1.775 176.409 174.700 -0.110 0.000 1.037 312 T CA 1.597 63.687 62.100 -0.016 0.000 1.144 312 T CB -0.336 68.649 68.868 0.195 0.000 0.864 312 T HN 0.273 nan 8.240 nan 0.000 0.444 313 N N 0.935 119.597 118.700 -0.064 0.000 2.223 313 N HA -0.017 4.724 4.740 0.001 0.000 0.185 313 N C 1.738 177.135 175.510 -0.189 0.000 1.016 313 N CA 0.672 53.664 53.050 -0.096 0.000 0.863 313 N CB -0.327 38.148 38.487 -0.021 0.000 0.983 313 N HN 0.286 nan 8.380 nan 0.000 0.429 314 I N 1.153 121.566 120.570 -0.262 0.000 2.133 314 I HA -0.161 4.009 4.170 0.001 0.000 0.238 314 I C 2.029 178.012 176.117 -0.223 0.000 1.074 314 I CA 1.007 62.147 61.300 -0.266 0.000 1.342 314 I CB -0.797 36.982 38.000 -0.369 0.000 1.053 314 I HN 0.105 nan 8.210 nan 0.000 0.404 315 R N 0.578 120.942 120.500 -0.226 0.000 2.091 315 R HA -0.127 4.214 4.340 0.001 0.000 0.238 315 R C 2.155 178.266 176.300 -0.315 0.000 1.136 315 R CA 1.317 57.306 56.100 -0.185 0.000 0.959 315 R CB -0.994 29.273 30.300 -0.055 0.000 0.856 315 R HN 0.426 nan 8.270 nan 0.000 0.437 316 M N 0.553 119.853 119.600 -0.500 0.000 2.117 316 M HA -0.206 4.274 4.480 0.001 0.000 0.262 316 M C 2.481 178.588 176.300 -0.321 0.000 1.065 316 M CA 1.763 56.684 55.300 -0.632 0.000 1.114 316 M CB -0.361 31.855 32.600 -0.640 0.000 1.361 316 M HN 0.147 nan 8.290 nan 0.000 0.408 317 Q N 0.437 120.103 119.800 -0.225 0.000 2.084 317 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 317 Q C 1.987 177.915 176.000 -0.121 0.000 0.978 317 Q CA 2.009 57.727 55.803 -0.140 0.000 0.844 317 Q CB -0.164 28.503 28.738 -0.117 0.000 0.898 317 Q HN 0.526 nan 8.270 nan 0.000 0.426 318 A N 0.009 122.750 122.820 -0.132 0.000 2.076 318 A HA -0.126 4.195 4.320 0.001 0.000 0.220 318 A C 1.677 179.210 177.584 -0.085 0.000 1.160 318 A CA 1.587 53.563 52.037 -0.103 0.000 0.653 318 A CB -0.413 18.529 19.000 -0.096 0.000 0.801 318 A HN 0.487 nan 8.150 nan 0.000 0.455 319 V N -4.902 114.959 119.914 -0.088 0.000 3.085 319 V HA 0.608 4.729 4.120 0.001 0.000 0.345 319 V C 0.987 177.070 176.094 -0.019 0.000 1.397 319 V CA 0.313 62.590 62.300 -0.037 0.000 1.165 319 V CB -0.800 31.027 31.823 0.006 0.000 1.153 319 V HN 1.402 nan 8.190 nan 0.000 0.495 320 G N 1.138 109.912 108.800 -0.044 0.000 2.203 320 G HA2 -0.254 3.707 3.960 0.001 0.000 0.263 320 G HA3 -0.254 3.707 3.960 0.001 0.000 0.263 320 G C -0.055 174.834 174.900 -0.018 0.000 1.012 320 G CA 0.856 45.940 45.100 -0.027 0.000 0.749 320 G HN 0.634 nan 8.290 nan 0.000 0.512 321 L N 0.113 121.311 121.223 -0.042 0.000 2.379 321 L HA 0.397 4.738 4.340 0.001 0.000 0.269 321 L C 0.427 177.300 176.870 0.006 0.000 1.084 321 L CA -1.114 53.725 54.840 -0.000 0.000 0.802 321 L CB 0.565 42.597 42.059 -0.043 0.000 1.175 321 L HN 0.008 nan 8.230 nan 0.000 0.448 322 D N 1.867 122.310 120.400 0.071 0.000 2.399 322 D HA 0.202 4.843 4.640 0.001 0.000 0.241 322 D C -0.078 176.289 176.300 0.111 0.000 1.133 322 D CA 0.051 54.076 54.000 0.041 0.000 0.890 322 D CB 1.073 41.834 40.800 -0.065 0.000 1.201 322 D HN 0.216 nan 8.370 nan 0.000 0.432 323 L N 3.762 125.001 121.223 0.027 0.000 2.319 323 L HA 0.158 4.499 4.340 0.001 0.000 0.280 323 L C -1.025 175.844 176.870 -0.002 0.000 1.099 323 L CA -1.225 53.608 54.840 -0.011 0.000 0.828 323 L CB 0.764 42.812 42.059 -0.018 0.000 1.150 323 L HN 0.254 nan 8.230 nan 0.000 0.442 324 P HA 0.086 nan 4.420 nan 0.000 0.245 324 P C -0.186 176.821 177.300 -0.487 0.000 1.203 324 P CA 0.593 63.486 63.100 -0.345 0.000 0.792 324 P CB 0.410 31.620 31.700 -0.816 0.000 0.997 325 F N -0.234 119.728 119.950 0.020 0.000 2.598 325 F HA 0.405 4.933 4.527 0.001 0.000 0.327 325 F C 0.916 176.730 175.800 0.023 0.000 1.057 325 F CA -1.192 56.821 58.000 0.020 0.000 0.957 325 F CB 0.571 39.576 39.000 0.009 0.000 1.278 325 F HN -0.370 nan 8.300 nan 0.000 0.484 326 Q N 0.850 120.801 119.800 0.252 0.000 2.311 326 Q HA 0.204 4.545 4.340 0.001 0.000 0.272 326 Q C -0.331 175.747 176.000 0.130 0.000 1.012 326 Q CA -0.026 55.862 55.803 0.142 0.000 0.891 326 Q CB 0.542 29.346 28.738 0.110 0.000 1.201 326 Q HN 0.586 nan 8.270 nan 0.000 0.391 327 T N 4.312 118.926 114.554 0.100 0.000 2.946 327 T HA 0.152 4.503 4.350 0.001 0.000 0.311 327 T C 0.282 175.043 174.700 0.102 0.000 1.063 327 T CA 0.160 62.320 62.100 0.100 0.000 1.139 327 T CB 0.215 69.127 68.868 0.073 0.000 0.994 327 T HN 0.618 nan 8.240 nan 0.000 0.547 328 R N 0.110 120.694 120.500 0.140 0.000 2.752 328 R HA 0.670 5.010 4.340 0.001 0.000 0.271 328 R C -0.939 175.427 176.300 0.110 0.000 1.026 328 R CA -0.946 55.213 56.100 0.097 0.000 0.901 328 R CB 1.168 31.506 30.300 0.064 0.000 1.243 328 R HN 0.481 nan 8.270 nan 0.000 0.463 329 S N -0.430 115.259 115.700 -0.017 0.000 2.669 329 S HA 0.155 4.625 4.470 0.001 0.000 0.270 329 S C -0.225 174.107 174.600 -0.446 0.000 1.225 329 S CA -0.788 57.351 58.200 -0.102 0.000 0.991 329 S CB 0.624 63.777 63.200 -0.077 0.000 0.987 329 S HN 0.599 nan 8.310 nan 0.000 0.552 330 N N 1.895 120.142 118.700 -0.755 0.000 2.452 330 N HA 0.104 4.844 4.740 0.001 0.000 0.266 330 N C -1.613 173.626 175.510 -0.453 0.000 1.209 330 N CA -1.370 51.005 53.050 -1.125 0.000 0.929 330 N CB 0.796 38.869 38.487 -0.690 0.000 1.063 330 N HN 0.360 nan 8.380 nan 0.000 0.472 331 P HA -0.026 nan 4.420 nan 0.000 0.233 331 P C 0.105 177.310 177.300 -0.159 0.000 1.167 331 P CA 0.922 63.927 63.100 -0.159 0.000 0.770 331 P CB -0.191 31.464 31.700 -0.075 0.000 0.837 332 I N -4.943 115.451 120.570 -0.293 0.000 2.871 332 I HA 0.405 4.576 4.170 0.001 0.000 0.284 332 I C -2.332 173.413 176.117 -0.620 0.000 1.390 332 I CA -2.715 58.266 61.300 -0.531 0.000 0.958 332 I CB 1.621 39.087 38.000 -0.889 0.000 1.618 332 I HN -0.385 nan 8.210 nan 0.000 0.595 333 P HA -0.185 nan 4.420 nan 0.000 0.218 333 P C 1.489 178.758 177.300 -0.052 0.000 1.146 333 P CA 1.660 64.688 63.100 -0.120 0.000 0.813 333 P CB -0.171 31.517 31.700 -0.020 0.000 0.778 334 W N -0.698 120.616 121.300 0.023 0.000 2.538 334 W HA -0.021 4.639 4.660 0.001 0.000 0.254 334 W C 1.416 178.010 176.519 0.126 0.000 1.249 334 W CA -0.018 57.361 57.345 0.058 0.000 1.253 334 W CB -1.534 27.970 29.460 0.073 0.000 1.130 334 W HN -0.028 nan 8.180 nan 0.000 0.618 335 I N 2.297 122.702 120.570 -0.276 0.000 2.546 335 I HA -0.236 3.935 4.170 0.001 0.000 0.255 335 I C 1.846 178.021 176.117 0.097 0.000 1.163 335 I CA 1.377 62.593 61.300 -0.140 0.000 1.457 335 I CB -0.295 37.396 38.000 -0.515 0.000 1.092 335 I HN -0.037 nan 8.210 nan 0.000 0.434 336 N N -0.401 118.323 118.700 0.040 0.000 2.348 336 N HA -0.177 4.564 4.740 0.001 0.000 0.185 336 N C 1.350 176.837 175.510 -0.038 0.000 1.019 336 N CA 1.521 54.591 53.050 0.034 0.000 0.880 336 N CB -0.069 38.436 38.487 0.030 0.000 0.965 336 N HN 0.307 nan 8.380 nan 0.000 0.437 337 T N -0.868 113.637 114.554 -0.081 0.000 3.007 337 T HA -0.076 4.275 4.350 0.001 0.000 0.270 337 T C 0.649 174.984 174.700 -0.607 0.000 1.107 337 T CA 0.926 62.819 62.100 -0.345 0.000 1.118 337 T CB -0.120 68.456 68.868 -0.486 0.000 0.889 337 T HN 0.472 nan 8.240 nan 0.000 0.506 338 W N 0.150 121.271 121.300 -0.299 0.000 2.940 338 W HA 0.482 5.143 4.660 0.001 0.000 0.297 338 W C 0.542 176.742 176.519 -0.531 0.000 1.149 338 W CA -0.612 56.355 57.345 -0.629 0.000 1.564 338 W CB 0.221 28.809 29.460 -1.454 0.000 1.010 338 W HN 0.083 nan 8.180 nan 0.000 0.578 339 L N -0.440 120.743 121.223 -0.067 0.000 2.578 339 L HA 0.775 5.116 4.340 0.001 0.000 0.259 339 L C -0.059 176.825 176.870 0.024 0.000 1.082 339 L CA -1.074 53.785 54.840 0.031 0.000 0.843 339 L CB 0.581 42.758 42.059 0.196 0.000 1.535 339 L HN -0.399 nan 8.230 nan 0.000 0.510 340 V N 0.000 119.966 119.914 0.087 0.000 2.409 340 V HA 0.000 4.121 4.120 0.001 0.000 0.244 340 V CA 0.000 62.341 62.300 0.068 0.000 1.235 340 V CB 0.000 31.840 31.823 0.028 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556