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 2alx_1_A 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 SFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWL 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 0.000 177.424 177.584 -0.266 0.000 1.274 1 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 2 Y N 0.792 120.769 120.300 -0.538 0.000 2.309 2 Y HA 0.615 5.165 4.550 -0.001 0.000 0.327 2 Y C 0.576 176.335 175.900 -0.235 0.000 1.172 2 Y CA 1.058 58.830 58.100 -0.547 0.000 1.280 2 Y CB 1.271 39.353 38.460 -0.630 0.000 1.234 2 Y HN 0.931 nan 8.280 nan 0.000 0.512 3 T N 3.585 117.478 114.554 -1.101 0.000 2.881 3 T HA 0.217 4.566 4.350 -0.001 0.000 0.290 3 T C 0.586 174.743 174.700 -0.904 0.000 1.000 3 T CA -0.055 61.601 62.100 -0.741 0.000 0.978 3 T CB 0.768 69.411 68.868 -0.375 0.000 0.997 3 T HN 0.798 nan 8.240 nan 0.000 0.443 4 T N 1.893 116.180 114.554 -0.446 0.000 3.098 4 T HA 0.169 4.518 4.350 -0.001 0.000 0.266 4 T C 0.156 174.871 174.700 0.026 0.000 1.145 4 T CA 0.331 62.341 62.100 -0.150 0.000 1.092 4 T CB -0.414 68.469 68.868 0.025 0.000 0.908 4 T HN 0.496 nan 8.240 nan 0.000 0.526 5 F N 2.481 122.310 119.950 -0.203 0.000 3.596 5 F HA 0.298 4.824 4.527 -0.001 0.000 0.407 5 F C -0.348 175.372 175.800 -0.132 0.000 1.168 5 F CA -1.370 56.551 58.000 -0.132 0.000 1.405 5 F CB 0.454 39.402 39.000 -0.087 0.000 2.272 5 F HN 0.133 nan 8.300 nan 0.000 0.758 6 S N 3.021 118.449 115.700 -0.454 0.000 2.525 6 S HA 0.052 4.521 4.470 -0.001 0.000 0.285 6 S C 0.960 175.358 174.600 -0.337 0.000 1.283 6 S CA -0.372 57.630 58.200 -0.331 0.000 1.072 6 S CB 1.342 64.372 63.200 -0.283 0.000 0.867 6 S HN 0.814 nan 8.310 nan 0.000 0.492 7 Q N 1.664 121.378 119.800 -0.144 0.000 2.291 7 Q HA -0.045 4.294 4.340 -0.001 0.000 0.205 7 Q C 0.282 176.236 176.000 -0.076 0.000 0.970 7 Q CA 0.876 56.643 55.803 -0.060 0.000 0.876 7 Q CB -0.243 28.488 28.738 -0.012 0.000 0.935 7 Q HN 0.744 nan 8.270 nan 0.000 0.455 8 T N 1.752 116.244 114.554 -0.103 0.000 2.870 8 T HA 0.043 4.393 4.350 -0.001 0.000 0.300 8 T C 0.172 174.818 174.700 -0.090 0.000 0.989 8 T CA -0.173 61.880 62.100 -0.078 0.000 1.139 8 T CB 0.859 69.688 68.868 -0.066 0.000 0.920 8 T HN 0.068 nan 8.240 nan 0.000 0.537 9 K N 4.770 125.136 120.400 -0.057 0.000 2.278 9 K HA 0.050 4.369 4.320 -0.001 0.000 0.237 9 K C 0.506 177.078 176.600 -0.048 0.000 1.229 9 K CA -0.348 55.908 56.287 -0.051 0.000 1.155 9 K CB -0.435 32.049 32.500 -0.026 0.000 1.590 9 K HN 0.770 nan 8.250 nan 0.000 0.290 10 N N 0.400 119.063 118.700 -0.062 0.000 2.381 10 N HA -0.010 4.729 4.740 -0.001 0.000 0.254 10 N C -0.681 174.802 175.510 -0.044 0.000 1.264 10 N CA -0.912 52.110 53.050 -0.046 0.000 0.942 10 N CB 0.734 39.192 38.487 -0.048 0.000 1.190 10 N HN 0.148 nan 8.380 nan 0.000 0.495 11 D N 0.048 120.429 120.400 -0.032 0.000 2.396 11 D HA 0.047 4.686 4.640 -0.001 0.000 0.225 11 D C 0.415 176.693 176.300 -0.038 0.000 1.121 11 D CA -0.137 53.843 54.000 -0.033 0.000 0.853 11 D CB 1.014 41.799 40.800 -0.024 0.000 1.043 11 D HN 0.540 nan 8.370 nan 0.000 0.500 12 Q N 2.576 122.346 119.800 -0.049 0.000 2.364 12 Q HA -0.046 4.293 4.340 -0.001 0.000 0.207 12 Q C 1.710 177.677 176.000 -0.056 0.000 0.970 12 Q CA 0.748 56.519 55.803 -0.054 0.000 0.888 12 Q CB 0.433 29.129 28.738 -0.068 0.000 0.951 12 Q HN 0.617 nan 8.270 nan 0.000 0.469 13 L N 0.213 121.401 121.223 -0.058 0.000 2.313 13 L HA -0.077 4.262 4.340 -0.001 0.000 0.214 13 L C 1.246 178.068 176.870 -0.080 0.000 1.119 13 L CA 0.888 55.681 54.840 -0.078 0.000 0.809 13 L CB 0.046 42.063 42.059 -0.069 0.000 0.933 13 L HN 0.053 nan 8.230 nan 0.000 0.449 14 K N -0.024 120.349 120.400 -0.046 0.000 2.699 14 K HA 0.221 4.540 4.320 -0.001 0.000 0.210 14 K C -0.211 176.390 176.600 0.002 0.000 1.076 14 K CA -0.097 56.175 56.287 -0.025 0.000 1.109 14 K CB 0.681 33.173 32.500 -0.013 0.000 0.862 14 K HN 0.115 nan 8.250 nan 0.000 0.470 15 E N 2.016 122.216 120.200 0.001 0.000 2.212 15 E HA 0.307 4.657 4.350 -0.001 0.000 0.270 15 E C -2.483 174.156 176.600 0.066 0.000 0.956 15 E CA -2.052 54.368 56.400 0.035 0.000 0.825 15 E CB 1.804 31.515 29.700 0.019 0.000 1.167 15 E HN -0.003 nan 8.360 nan 0.000 0.400 16 P HA 0.143 nan 4.420 nan 0.000 0.276 16 P C 0.600 177.952 177.300 0.087 0.000 1.252 16 P CA -0.142 63.051 63.100 0.156 0.000 0.802 16 P CB 0.889 32.714 31.700 0.208 0.000 1.035 17 M N -0.272 119.361 119.600 0.056 0.000 2.159 17 M HA -0.056 4.423 4.480 -0.001 0.000 0.263 17 M C 0.253 176.180 176.300 -0.623 0.000 1.063 17 M CA 2.041 57.156 55.300 -0.309 0.000 1.110 17 M CB -0.392 31.909 32.600 -0.500 0.000 1.374 17 M HN 0.256 nan 8.290 nan 0.000 0.411 18 F N -2.339 117.615 119.950 0.008 0.000 2.611 18 F HA 0.382 4.908 4.527 -0.001 0.000 0.324 18 F C 0.179 175.949 175.800 -0.050 0.000 1.061 18 F CA -1.164 56.702 58.000 -0.224 0.000 0.954 18 F CB 0.839 39.500 39.000 -0.565 0.000 1.301 18 F HN -0.022 nan 8.300 nan 0.000 0.482 19 F N -1.094 119.058 119.950 0.335 0.000 2.890 19 F HA -0.222 4.304 4.527 -0.002 0.000 0.346 19 F C 1.216 177.226 175.800 0.350 0.000 0.660 19 F CA 0.486 58.662 58.000 0.295 0.000 1.091 19 F CB -1.953 37.113 39.000 0.110 0.000 1.535 19 F HN 0.591 nan 8.300 nan 0.000 0.314 20 G N -0.662 108.354 108.800 0.360 0.000 2.546 20 G HA2 0.320 4.279 3.960 -0.001 0.000 0.239 20 G HA3 0.320 4.279 3.960 -0.001 0.000 0.239 20 G C -0.242 174.792 174.900 0.223 0.000 1.476 20 G CA -0.134 45.123 45.100 0.261 0.000 1.064 20 G HN 0.305 nan 8.290 nan 0.000 0.561 21 Q N 0.575 120.448 119.800 0.121 0.000 2.297 21 Q HA 0.197 4.536 4.340 -0.001 0.000 0.267 21 Q C -2.186 173.834 176.000 0.034 0.000 1.006 21 Q CA -1.434 54.405 55.803 0.059 0.000 0.896 21 Q CB 0.714 29.450 28.738 -0.003 0.000 1.186 21 Q HN 0.061 nan 8.270 nan 0.000 0.392 22 P HA -0.134 nan 4.420 nan 0.000 0.266 22 P C -0.987 176.267 177.300 -0.076 0.000 1.186 22 P CA 0.074 63.178 63.100 0.007 0.000 0.767 22 P CB 0.425 32.045 31.700 -0.133 0.000 0.820 23 V N 3.536 123.425 119.914 -0.043 0.000 2.637 23 V HA 0.008 4.127 4.120 -0.001 0.000 0.296 23 V C 1.518 177.500 176.094 -0.185 0.000 1.046 23 V CA 0.524 62.767 62.300 -0.095 0.000 1.066 23 V CB 0.240 32.037 31.823 -0.044 0.000 0.968 23 V HN 0.718 nan 8.190 nan 0.000 0.483 24 N N 3.839 122.348 118.700 -0.317 0.000 2.531 24 N HA 0.078 4.817 4.740 -0.001 0.000 0.223 24 N C 0.072 175.477 175.510 -0.175 0.000 1.023 24 N CA -0.280 52.362 53.050 -0.679 0.000 1.124 24 N CB 0.046 37.840 38.487 -1.155 0.000 1.427 24 N HN 0.397 nan 8.380 nan 0.000 0.558 25 V N 1.341 121.206 119.914 -0.082 0.000 2.555 25 V HA 0.397 4.516 4.120 -0.001 0.000 0.286 25 V C 0.139 176.219 176.094 -0.024 0.000 1.044 25 V CA -0.749 61.610 62.300 0.098 0.000 1.026 25 V CB 0.842 32.697 31.823 0.054 0.000 0.981 25 V HN 0.483 nan 8.190 nan 0.000 0.480 26 A N 7.293 130.103 122.820 -0.016 0.000 2.506 26 A HA 0.600 4.919 4.320 -0.001 0.000 0.320 26 A C 0.412 177.779 177.584 -0.361 0.000 1.424 26 A CA -0.573 51.362 52.037 -0.170 0.000 1.044 26 A CB -0.143 18.859 19.000 0.004 0.000 1.140 26 A HN 0.920 nan 8.150 nan 0.000 0.538 27 R N 1.089 121.259 120.500 -0.549 0.000 2.803 27 R HA 0.692 5.031 4.340 -0.001 0.000 0.276 27 R C -1.466 174.362 176.300 -0.786 0.000 0.978 27 R CA -0.711 55.103 56.100 -0.476 0.000 0.939 27 R CB 0.896 31.077 30.300 -0.197 0.000 1.179 27 R HN 0.409 nan 8.270 nan 0.000 0.472 28 Y N 0.086 120.400 120.300 0.024 0.000 2.738 28 Y HA 0.121 4.671 4.550 -0.001 0.000 0.249 28 Y C 0.341 176.251 175.900 0.017 0.000 1.153 28 Y CA -0.673 57.443 58.100 0.026 0.000 1.165 28 Y CB 0.717 39.194 38.460 0.029 0.000 1.235 28 Y HN 0.768 nan 8.280 nan 0.000 0.559 29 D N 0.242 120.688 120.400 0.077 0.000 2.339 29 D HA 0.013 4.653 4.640 -0.001 0.000 0.217 29 D C 0.181 176.500 176.300 0.031 0.000 1.050 29 D CA 0.373 54.407 54.000 0.055 0.000 0.856 29 D CB 0.350 41.169 40.800 0.032 0.000 0.922 29 D HN 0.593 nan 8.370 nan 0.000 0.518 30 Q N -0.791 119.023 119.800 0.025 0.000 2.848 30 Q HA 0.284 4.623 4.340 -0.001 0.000 0.288 30 Q C -1.883 174.121 176.000 0.007 0.000 0.907 30 Q CA -1.099 54.709 55.803 0.009 0.000 0.792 30 Q CB 1.063 29.794 28.738 -0.011 0.000 1.534 30 Q HN 0.043 nan 8.270 nan 0.000 0.419 31 Q N 0.484 120.285 119.800 0.001 0.000 2.527 31 Q HA 0.310 4.649 4.340 -0.001 0.000 0.280 31 Q C -0.898 175.074 176.000 -0.046 0.000 0.977 31 Q CA -0.856 54.951 55.803 0.006 0.000 0.837 31 Q CB 1.678 30.462 28.738 0.076 0.000 1.454 31 Q HN 0.845 nan 8.270 nan 0.000 0.387 32 K N 0.485 120.825 120.400 -0.101 0.000 2.057 32 K HA -0.007 4.312 4.320 -0.001 0.000 0.206 32 K C -0.468 175.868 176.600 -0.439 0.000 1.050 32 K CA 1.345 57.437 56.287 -0.325 0.000 0.935 32 K CB 0.241 32.462 32.500 -0.466 0.000 0.715 32 K HN 0.524 nan 8.250 nan 0.000 0.439 33 Y N 1.381 121.743 120.300 0.104 0.000 2.363 33 Y HA 0.128 4.677 4.550 -0.001 0.000 0.325 33 Y C -0.342 175.552 175.900 -0.010 0.000 0.984 33 Y CA -1.576 56.552 58.100 0.048 0.000 1.248 33 Y CB 1.459 39.982 38.460 0.105 0.000 1.116 33 Y HN 0.160 nan 8.280 nan 0.000 0.470 34 D N 0.727 121.154 120.400 0.046 0.000 2.378 34 D HA -0.136 4.503 4.640 -0.001 0.000 0.227 34 D C 1.662 177.868 176.300 -0.157 0.000 1.012 34 D CA 0.519 54.508 54.000 -0.019 0.000 0.905 34 D CB 0.144 40.930 40.800 -0.023 0.000 0.895 34 D HN 0.513 nan 8.370 nan 0.000 0.532 35 I N -0.176 120.183 120.570 -0.350 0.000 2.286 35 I HA -0.157 4.012 4.170 -0.001 0.000 0.248 35 I C 1.456 177.185 176.117 -0.647 0.000 1.115 35 I CA 0.962 61.875 61.300 -0.645 0.000 1.392 35 I CB -0.358 36.944 38.000 -1.163 0.000 1.065 35 I HN -0.176 nan 8.210 nan 0.000 0.418 36 F N 0.686 120.483 119.950 -0.254 0.000 2.186 36 F HA -0.093 4.433 4.527 -0.002 0.000 0.299 36 F C 2.505 178.198 175.800 -0.179 0.000 1.090 36 F CA 1.370 59.204 58.000 -0.277 0.000 1.307 36 F CB -1.065 37.904 39.000 -0.051 0.000 1.019 36 F HN 0.148 nan 8.300 nan 0.000 0.489 37 E N 0.960 121.201 120.200 0.068 0.000 2.072 37 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 37 E C 1.956 178.523 176.600 -0.055 0.000 0.985 37 E CA 1.491 57.927 56.400 0.060 0.000 0.801 37 E CB -0.187 29.556 29.700 0.073 0.000 0.750 37 E HN 0.251 nan 8.360 nan 0.000 0.452 38 K N -0.097 120.218 120.400 -0.142 0.000 2.026 38 K HA -0.085 4.234 4.320 -0.001 0.000 0.208 38 K C 2.264 178.707 176.600 -0.261 0.000 1.048 38 K CA 1.455 57.632 56.287 -0.184 0.000 0.929 38 K CB -0.249 32.124 32.500 -0.212 0.000 0.713 38 K HN 0.179 nan 8.250 nan 0.000 0.439 39 L N 0.844 121.804 121.223 -0.439 0.000 2.042 39 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 39 L C 2.348 178.994 176.870 -0.374 0.000 1.076 39 L CA 1.200 55.629 54.840 -0.686 0.000 0.749 39 L CB -0.454 40.669 42.059 -1.560 0.000 0.893 39 L HN 0.193 nan 8.230 nan 0.000 0.432 40 I N -0.180 120.325 120.570 -0.109 0.000 2.127 40 I HA -0.315 3.855 4.170 -0.001 0.000 0.241 40 I C 2.458 178.614 176.117 0.065 0.000 1.075 40 I CA 1.555 62.985 61.300 0.216 0.000 1.334 40 I CB -0.382 37.735 38.000 0.195 0.000 1.040 40 I HN 0.283 nan 8.210 nan 0.000 0.405 41 E N 0.569 120.751 120.200 -0.031 0.000 2.118 41 E HA -0.291 4.058 4.350 -0.001 0.000 0.195 41 E C 2.070 178.609 176.600 -0.101 0.000 0.992 41 E CA 1.267 57.636 56.400 -0.052 0.000 0.804 41 E CB -0.082 29.583 29.700 -0.058 0.000 0.741 41 E HN 0.301 nan 8.360 nan 0.000 0.458 42 K N 0.923 121.204 120.400 -0.198 0.000 2.031 42 K HA -0.182 4.137 4.320 -0.001 0.000 0.205 42 K C 2.212 178.454 176.600 -0.597 0.000 1.049 42 K CA 1.142 57.160 56.287 -0.448 0.000 0.939 42 K CB 0.034 32.250 32.500 -0.474 0.000 0.717 42 K HN -0.114 nan 8.250 nan 0.000 0.438 43 Q N 0.699 120.387 119.800 -0.188 0.000 2.050 43 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 43 Q C 1.843 177.943 176.000 0.167 0.000 0.980 43 Q CA 1.770 57.624 55.803 0.084 0.000 0.840 43 Q CB -0.295 28.716 28.738 0.455 0.000 0.898 43 Q HN 0.404 nan 8.270 nan 0.000 0.424 44 L N 0.193 121.498 121.223 0.135 0.000 2.079 44 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 44 L C 2.396 179.388 176.870 0.203 0.000 1.081 44 L CA 1.567 56.500 54.840 0.156 0.000 0.752 44 L CB -0.797 41.298 42.059 0.061 0.000 0.896 44 L HN 0.370 nan 8.230 nan 0.000 0.433 45 S N -1.010 114.772 115.700 0.137 0.000 2.522 45 S HA -0.043 4.427 4.470 -0.001 0.000 0.227 45 S C 1.539 176.447 174.600 0.514 0.000 0.986 45 S CA 0.320 58.669 58.200 0.247 0.000 0.929 45 S CB -0.245 63.061 63.200 0.177 0.000 0.769 45 S HN 0.265 nan 8.310 nan 0.000 0.529 46 F N 1.150 121.255 119.950 0.260 0.000 2.765 46 F HA 0.441 4.967 4.527 -0.001 0.000 0.302 46 F C 0.600 176.641 175.800 0.401 0.000 1.111 46 F CA -2.466 55.704 58.000 0.283 0.000 1.359 46 F CB -1.312 37.852 39.000 0.273 0.000 1.097 46 F HN 0.194 nan 8.300 nan 0.000 0.577 47 F N 3.828 124.035 119.950 0.428 0.000 2.537 47 F HA -0.015 4.511 4.527 -0.001 0.000 0.402 47 F C 0.153 176.168 175.800 0.358 0.000 1.005 47 F CA -0.272 57.915 58.000 0.311 0.000 1.203 47 F CB 0.131 39.259 39.000 0.213 0.000 0.955 47 F HN 0.132 nan 8.300 nan 0.000 0.547 48 W N 5.921 126.782 121.300 -0.731 0.000 3.107 48 W HA 0.573 5.232 4.660 -0.002 0.000 0.331 48 W C -1.711 174.378 176.519 -0.718 0.000 1.204 48 W CA -1.331 55.666 57.345 -0.580 0.000 1.184 48 W CB 0.993 30.309 29.460 -0.240 0.000 1.421 48 W HN 0.497 nan 8.180 nan 0.000 0.544 49 R N 2.906 123.244 120.500 -0.270 0.000 2.295 49 R HA 0.428 4.767 4.340 -0.001 0.000 0.324 49 R C -1.903 174.387 176.300 -0.017 0.000 0.968 49 R CA -1.946 53.988 56.100 -0.276 0.000 0.837 49 R CB 1.502 31.713 30.300 -0.148 0.000 1.133 49 R HN 0.077 nan 8.270 nan 0.000 0.450 50 P HA -0.120 nan 4.420 nan 0.000 0.215 50 P C 0.192 177.336 177.300 -0.260 0.000 1.157 50 P CA 1.064 64.174 63.100 0.015 0.000 0.868 50 P CB 0.347 31.973 31.700 -0.123 0.000 0.788 51 E N -0.356 119.604 120.200 -0.399 0.000 2.233 51 E HA -0.228 4.122 4.350 -0.001 0.000 0.199 51 E C 1.891 178.376 176.600 -0.191 0.000 1.004 51 E CA 1.172 57.284 56.400 -0.481 0.000 0.819 51 E CB -0.741 28.827 29.700 -0.220 0.000 0.738 51 E HN 0.301 nan 8.360 nan 0.000 0.478 52 E N -0.051 120.106 120.200 -0.071 0.000 2.051 52 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 52 E C 0.047 176.683 176.600 0.060 0.000 0.991 52 E CA 0.451 56.860 56.400 0.015 0.000 0.799 52 E CB 0.043 29.766 29.700 0.037 0.000 0.748 52 E HN 0.003 nan 8.360 nan 0.000 0.449 53 V N 2.570 122.538 119.914 0.089 0.000 2.493 53 V HA -0.075 4.045 4.120 -0.001 0.000 0.292 53 V C 0.016 176.235 176.094 0.208 0.000 1.016 53 V CA 0.097 62.476 62.300 0.132 0.000 1.097 53 V CB 0.522 32.431 31.823 0.143 0.000 0.947 53 V HN 0.167 nan 8.190 nan 0.000 0.479 54 D N 4.602 125.082 120.400 0.133 0.000 2.352 54 D HA 0.207 4.847 4.640 -0.001 0.000 0.245 54 D C 0.662 177.010 176.300 0.080 0.000 1.224 54 D CA -0.252 53.817 54.000 0.116 0.000 0.879 54 D CB 1.279 42.123 40.800 0.073 0.000 1.057 54 D HN 0.358 nan 8.370 nan 0.000 0.491 55 V N 1.532 121.477 119.914 0.050 0.000 3.376 55 V HA 0.089 4.208 4.120 -0.001 0.000 0.313 55 V C 1.785 177.855 176.094 -0.039 0.000 1.393 55 V CA 0.445 62.734 62.300 -0.017 0.000 1.125 55 V CB -0.523 31.241 31.823 -0.099 0.000 1.037 55 V HN 0.493 nan 8.190 nan 0.000 0.440 56 S N 0.699 116.391 115.700 -0.014 0.000 2.400 56 S HA -0.231 4.239 4.470 -0.001 0.000 0.232 56 S C 2.014 176.606 174.600 -0.014 0.000 1.025 56 S CA 1.415 59.607 58.200 -0.014 0.000 0.993 56 S CB -0.642 62.562 63.200 0.006 0.000 0.808 56 S HN 0.555 nan 8.310 nan 0.000 0.478 57 R N 1.285 121.780 120.500 -0.008 0.000 2.280 57 R HA 0.014 4.353 4.340 -0.001 0.000 0.207 57 R C 0.463 176.748 176.300 -0.025 0.000 1.043 57 R CA 1.101 57.195 56.100 -0.009 0.000 1.006 57 R CB -0.633 29.667 30.300 0.000 0.000 0.885 57 R HN 0.495 nan 8.270 nan 0.000 0.467 58 D N -0.674 119.701 120.400 -0.041 0.000 2.317 58 D HA -0.069 4.570 4.640 -0.001 0.000 0.211 58 D C 1.813 178.077 176.300 -0.059 0.000 0.966 58 D CA 0.451 54.406 54.000 -0.076 0.000 0.876 58 D CB -0.016 40.723 40.800 -0.102 0.000 0.927 58 D HN 0.154 nan 8.370 nan 0.000 0.519 59 R N 0.542 121.022 120.500 -0.033 0.000 2.073 59 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 59 R C 2.054 178.372 176.300 0.030 0.000 1.134 59 R CA 0.966 57.069 56.100 0.004 0.000 0.952 59 R CB -0.318 29.980 30.300 -0.003 0.000 0.850 59 R HN 0.175 nan 8.270 nan 0.000 0.433 60 I N 1.742 122.313 120.570 0.003 0.000 2.142 60 I HA -0.215 3.954 4.170 -0.001 0.000 0.240 60 I C 1.021 177.127 176.117 -0.019 0.000 1.078 60 I CA 1.875 63.172 61.300 -0.005 0.000 1.343 60 I CB -0.455 37.539 38.000 -0.010 0.000 1.046 60 I HN 0.176 nan 8.210 nan 0.000 0.405 61 D N -0.409 119.973 120.400 -0.030 0.000 2.106 61 D HA -0.298 4.341 4.640 -0.001 0.000 0.191 61 D C 2.055 178.309 176.300 -0.075 0.000 0.997 61 D CA 2.129 56.096 54.000 -0.054 0.000 0.834 61 D CB -0.586 40.170 40.800 -0.072 0.000 0.956 61 D HN 0.534 nan 8.370 nan 0.000 0.448 62 Y N 1.309 121.483 120.300 -0.210 0.000 2.165 62 Y HA -0.255 4.294 4.550 -0.001 0.000 0.286 62 Y C 2.147 177.970 175.900 -0.128 0.000 1.155 62 Y CA 1.478 59.434 58.100 -0.241 0.000 1.164 62 Y CB -0.131 38.175 38.460 -0.257 0.000 0.978 62 Y HN -0.069 nan 8.280 nan 0.000 0.513 63 Q N 0.173 119.915 119.800 -0.097 0.000 2.020 63 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 63 Q C 2.649 178.549 176.000 -0.168 0.000 0.982 63 Q CA 1.511 57.230 55.803 -0.141 0.000 0.838 63 Q CB -1.225 27.495 28.738 -0.030 0.000 0.899 63 Q HN 0.588 nan 8.270 nan 0.000 0.423 64 A N 1.210 123.963 122.820 -0.112 0.000 1.903 64 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 64 A C 1.037 178.548 177.584 -0.121 0.000 1.191 64 A CA 0.684 52.666 52.037 -0.092 0.000 0.638 64 A CB -0.906 18.055 19.000 -0.065 0.000 0.823 64 A HN 0.307 nan 8.150 nan 0.000 0.451 65 L N 0.094 121.215 121.223 -0.169 0.000 2.605 65 L HA 0.041 4.380 4.340 -0.001 0.000 0.296 65 L C -2.079 174.681 176.870 -0.184 0.000 1.255 65 L CA -0.309 54.423 54.840 -0.180 0.000 0.879 65 L CB -0.398 41.513 42.059 -0.247 0.000 1.124 65 L HN 0.116 nan 8.230 nan 0.000 0.507 66 P HA 0.085 nan 4.420 nan 0.000 0.274 66 P C 0.251 177.483 177.300 -0.114 0.000 1.231 66 P CA -0.411 62.641 63.100 -0.081 0.000 0.790 66 P CB 0.519 32.232 31.700 0.022 0.000 0.951 67 E N 0.919 121.103 120.200 -0.026 0.000 2.333 67 E HA -0.229 4.120 4.350 -0.001 0.000 0.200 67 E C 1.417 178.036 176.600 0.032 0.000 1.010 67 E CA 1.592 57.983 56.400 -0.015 0.000 0.841 67 E CB -0.593 29.114 29.700 0.011 0.000 0.757 67 E HN 0.691 nan 8.360 nan 0.000 0.508 68 H N -1.586 117.478 119.070 -0.010 0.000 2.547 68 H HA 0.265 4.821 4.556 0.001 0.000 0.272 68 H C 1.494 176.879 175.328 0.094 0.000 0.971 68 H CA 0.450 56.503 56.048 0.008 0.000 1.245 68 H CB 0.022 29.771 29.762 -0.022 0.000 1.440 68 H HN 0.033 nan 8.280 nan 0.000 0.540 69 E N 0.748 120.610 120.200 -0.563 0.000 2.442 69 E HA 0.006 4.356 4.350 -0.001 0.000 0.195 69 E C 1.361 177.994 176.600 0.055 0.000 1.030 69 E CA 0.069 56.323 56.400 -0.244 0.000 0.869 69 E CB 0.265 29.789 29.700 -0.293 0.000 0.857 69 E HN 0.515 nan 8.360 nan 0.000 0.505 70 K N -0.184 120.189 120.400 -0.045 0.000 2.098 70 K HA -0.088 4.231 4.320 -0.001 0.000 0.203 70 K C 1.976 178.667 176.600 0.151 0.000 1.051 70 K CA 0.652 56.929 56.287 -0.017 0.000 0.957 70 K CB -0.086 32.288 32.500 -0.210 0.000 0.738 70 K HN 0.077 nan 8.250 nan 0.000 0.447 71 H N 1.630 120.697 119.070 -0.005 0.000 2.265 71 H HA -0.131 4.428 4.556 0.005 0.000 0.295 71 H C 1.836 177.115 175.328 -0.082 0.000 1.084 71 H CA 2.217 58.228 56.048 -0.063 0.000 1.261 71 H CB -0.227 29.451 29.762 -0.140 0.000 1.360 71 H HN 0.039 nan 8.280 nan 0.000 0.487 72 I N -0.711 119.882 120.570 0.038 0.000 2.069 72 I HA -0.333 3.836 4.170 -0.001 0.000 0.237 72 I C 2.219 178.341 176.117 0.009 0.000 1.053 72 I CA 1.757 63.045 61.300 -0.019 0.000 1.311 72 I CB -0.588 37.547 38.000 0.224 0.000 1.030 72 I HN 0.238 nan 8.210 nan 0.000 0.398 73 F N 1.280 121.212 119.950 -0.030 0.000 2.025 73 F HA -0.311 4.215 4.527 -0.003 0.000 0.297 73 F C 2.335 178.028 175.800 -0.178 0.000 1.132 73 F CA 1.950 59.777 58.000 -0.288 0.000 1.191 73 F CB -0.463 38.224 39.000 -0.521 0.000 0.963 73 F HN -0.060 nan 8.300 nan 0.000 0.481 74 I N -0.141 120.397 120.570 -0.054 0.000 2.286 74 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 74 I C 2.450 178.434 176.117 -0.222 0.000 1.115 74 I CA 1.674 62.870 61.300 -0.173 0.000 1.392 74 I CB -0.768 37.263 38.000 0.053 0.000 1.065 74 I HN 0.148 nan 8.210 nan 0.000 0.418 75 S N 0.245 115.816 115.700 -0.215 0.000 2.368 75 S HA -0.196 4.274 4.470 -0.001 0.000 0.225 75 S C 1.859 176.478 174.600 0.032 0.000 1.030 75 S CA 1.616 59.739 58.200 -0.129 0.000 0.999 75 S CB -0.571 62.392 63.200 -0.395 0.000 0.844 75 S HN 0.542 nan 8.310 nan 0.000 0.459 76 N N 1.205 119.843 118.700 -0.103 0.000 2.244 76 N HA 0.069 4.808 4.740 -0.001 0.000 0.183 76 N C 1.575 177.006 175.510 -0.131 0.000 1.016 76 N CA 0.640 53.690 53.050 -0.000 0.000 0.866 76 N CB -0.240 38.195 38.487 -0.086 0.000 0.980 76 N HN 0.297 nan 8.380 nan 0.000 0.430 77 L N 0.238 121.237 121.223 -0.373 0.000 2.109 77 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 77 L C 1.781 178.436 176.870 -0.359 0.000 1.086 77 L CA 1.139 55.699 54.840 -0.466 0.000 0.760 77 L CB -0.156 41.533 42.059 -0.616 0.000 0.910 77 L HN 0.209 nan 8.230 nan 0.000 0.437 78 K N -1.132 119.140 120.400 -0.214 0.000 2.097 78 K HA -0.244 4.075 4.320 -0.001 0.000 0.206 78 K C 2.005 178.561 176.600 -0.073 0.000 1.049 78 K CA 1.495 57.703 56.287 -0.132 0.000 0.933 78 K CB -0.283 32.190 32.500 -0.045 0.000 0.717 78 K HN 0.210 nan 8.250 nan 0.000 0.442 79 Y N 2.461 122.663 120.300 -0.163 0.000 2.242 79 Y HA -0.172 4.378 4.550 0.001 0.000 0.291 79 Y C 2.024 177.741 175.900 -0.305 0.000 1.137 79 Y CA 1.373 59.326 58.100 -0.244 0.000 1.181 79 Y CB -0.099 38.231 38.460 -0.215 0.000 0.989 79 Y HN 0.091 nan 8.280 nan 0.000 0.527 80 Q N -1.292 118.294 119.800 -0.356 0.000 2.079 80 Q HA -0.153 4.186 4.340 -0.001 0.000 0.200 80 Q C 2.085 177.803 176.000 -0.470 0.000 0.974 80 Q CA 2.018 57.544 55.803 -0.461 0.000 0.840 80 Q CB -0.403 28.062 28.738 -0.454 0.000 0.898 80 Q HN 0.354 nan 8.270 nan 0.000 0.430 81 T N 2.076 116.273 114.554 -0.595 0.000 2.788 81 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 81 T C 1.720 176.409 174.700 -0.019 0.000 1.044 81 T CA 0.706 62.666 62.100 -0.233 0.000 1.139 81 T CB -0.161 68.632 68.868 -0.126 0.000 0.867 81 T HN 0.219 nan 8.240 nan 0.000 0.454 82 L N 0.705 121.854 121.223 -0.123 0.000 1.988 82 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 82 L C 2.357 179.156 176.870 -0.119 0.000 1.071 82 L CA 1.631 56.408 54.840 -0.105 0.000 0.744 82 L CB -0.600 41.368 42.059 -0.151 0.000 0.893 82 L HN 0.307 nan 8.230 nan 0.000 0.433 83 L N -0.069 120.984 121.223 -0.282 0.000 1.997 83 L HA -0.318 4.021 4.340 -0.001 0.000 0.216 83 L C 2.279 179.223 176.870 0.123 0.000 1.074 83 L CA 1.849 56.557 54.840 -0.219 0.000 0.763 83 L CB -0.819 40.849 42.059 -0.651 0.000 0.890 83 L HN 0.358 nan 8.230 nan 0.000 0.434 84 D N -0.908 119.679 120.400 0.312 0.000 2.269 84 D HA -0.095 4.544 4.640 -0.001 0.000 0.208 84 D C 2.362 178.759 176.300 0.161 0.000 0.963 84 D CA 0.733 54.945 54.000 0.353 0.000 0.864 84 D CB 0.205 41.339 40.800 0.556 0.000 0.936 84 D HN 0.152 nan 8.370 nan 0.000 0.505 85 S N 0.301 116.070 115.700 0.115 0.000 2.368 85 S HA -0.086 4.383 4.470 -0.001 0.000 0.224 85 S C 1.963 176.552 174.600 -0.017 0.000 1.029 85 S CA 0.399 58.626 58.200 0.044 0.000 0.988 85 S CB 0.172 63.393 63.200 0.036 0.000 0.838 85 S HN 0.193 nan 8.310 nan 0.000 0.462 86 I N 1.820 122.381 120.570 -0.015 0.000 2.090 86 I HA -0.110 4.059 4.170 -0.001 0.000 0.236 86 I C 2.491 178.535 176.117 -0.123 0.000 1.064 86 I CA 1.343 62.606 61.300 -0.061 0.000 1.324 86 I CB -1.588 36.417 38.000 0.008 0.000 1.044 86 I HN 0.281 nan 8.210 nan 0.000 0.399 87 Q N 0.727 120.508 119.800 -0.032 0.000 2.234 87 Q HA -0.134 4.205 4.340 -0.001 0.000 0.206 87 Q C 2.259 178.117 176.000 -0.237 0.000 0.980 87 Q CA 1.512 57.256 55.803 -0.100 0.000 0.869 87 Q CB -0.789 28.004 28.738 0.092 0.000 0.912 87 Q HN 0.638 nan 8.270 nan 0.000 0.436 88 G N 1.663 110.366 108.800 -0.161 0.000 2.421 88 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.216 88 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.216 88 G C 1.565 176.322 174.900 -0.238 0.000 1.171 88 G CA 1.031 46.014 45.100 -0.195 0.000 0.775 88 G HN 0.464 nan 8.290 nan 0.000 0.543 89 R N -0.323 120.039 120.500 -0.231 0.000 2.090 89 R HA 0.226 4.565 4.340 -0.001 0.000 0.219 89 R C 2.465 178.557 176.300 -0.346 0.000 1.100 89 R CA 1.271 57.225 56.100 -0.244 0.000 0.991 89 R CB -0.712 29.471 30.300 -0.195 0.000 0.893 89 R HN 0.156 nan 8.270 nan 0.000 0.443 90 S N 2.106 117.523 115.700 -0.471 0.000 2.359 90 S HA -0.066 4.403 4.470 -0.001 0.000 0.223 90 S C -0.889 173.323 174.600 -0.647 0.000 1.039 90 S CA 1.759 59.503 58.200 -0.761 0.000 1.042 90 S CB -0.953 61.424 63.200 -1.372 0.000 0.915 90 S HN 0.303 nan 8.310 nan 0.000 0.439 91 P HA -0.022 nan 4.420 nan 0.000 0.218 91 P C 1.083 178.158 177.300 -0.376 0.000 1.149 91 P CA 0.886 63.647 63.100 -0.565 0.000 0.817 91 P CB -0.054 30.983 31.700 -1.105 0.000 0.785 92 N N -0.921 117.569 118.700 -0.350 0.000 2.109 92 N HA -0.084 4.656 4.740 -0.001 0.000 0.188 92 N C 1.732 177.128 175.510 -0.189 0.000 1.034 92 N CA 1.112 54.022 53.050 -0.233 0.000 0.846 92 N CB -1.055 37.310 38.487 -0.202 0.000 1.010 92 N HN -0.042 nan 8.380 nan 0.000 0.425 93 V N 1.389 121.176 119.914 -0.212 0.000 2.307 93 V HA -0.133 3.986 4.120 -0.001 0.000 0.245 93 V C 2.343 178.354 176.094 -0.140 0.000 1.045 93 V CA 1.885 64.082 62.300 -0.173 0.000 1.024 93 V CB -0.921 30.792 31.823 -0.184 0.000 0.651 93 V HN 0.293 nan 8.190 nan 0.000 0.449 94 A N -0.628 122.103 122.820 -0.148 0.000 1.898 94 A HA 0.047 4.366 4.320 -0.001 0.000 0.214 94 A C 2.148 179.716 177.584 -0.028 0.000 1.183 94 A CA 1.297 53.305 52.037 -0.048 0.000 0.622 94 A CB -0.287 18.753 19.000 0.066 0.000 0.824 94 A HN 0.484 nan 8.150 nan 0.000 0.444 95 L N -1.383 119.816 121.223 -0.040 0.000 2.298 95 L HA 0.061 4.400 4.340 -0.001 0.000 0.209 95 L C 2.278 179.167 176.870 0.031 0.000 1.084 95 L CA 0.034 54.888 54.840 0.022 0.000 0.816 95 L CB -0.377 41.728 42.059 0.076 0.000 0.967 95 L HN 0.258 nan 8.230 nan 0.000 0.460 96 L N 1.258 122.460 121.223 -0.035 0.000 2.043 96 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 96 L C -0.401 176.444 176.870 -0.042 0.000 1.075 96 L CA 2.291 57.110 54.840 -0.036 0.000 0.752 96 L CB -1.528 40.483 42.059 -0.078 0.000 0.891 96 L HN 0.121 nan 8.230 nan 0.000 0.432 97 P HA -0.050 nan 4.420 nan 0.000 0.234 97 P C 1.294 178.705 177.300 0.185 0.000 1.167 97 P CA 1.086 64.079 63.100 -0.179 0.000 0.763 97 P CB 0.095 31.703 31.700 -0.154 0.000 0.835 98 L N -2.392 118.910 121.223 0.132 0.000 2.731 98 L HA 0.190 4.529 4.340 -0.001 0.000 0.240 98 L C 0.633 177.577 176.870 0.123 0.000 1.120 98 L CA -0.312 54.594 54.840 0.109 0.000 0.913 98 L CB 0.072 42.032 42.059 -0.165 0.000 1.213 98 L HN -0.143 nan 8.230 nan 0.000 0.515 99 I N 0.705 121.340 120.570 0.109 0.000 2.575 99 I HA 0.017 4.186 4.170 -0.001 0.000 0.285 99 I C 1.167 177.281 176.117 -0.005 0.000 1.085 99 I CA 0.622 61.897 61.300 -0.041 0.000 1.403 99 I CB 1.315 39.274 38.000 -0.068 0.000 1.409 99 I HN 0.146 nan 8.210 nan 0.000 0.557 100 S N 4.682 120.338 115.700 -0.074 0.000 2.780 100 S HA 0.362 4.832 4.470 -0.001 0.000 0.248 100 S C -0.034 174.540 174.600 -0.043 0.000 1.036 100 S CA -0.502 57.690 58.200 -0.012 0.000 1.061 100 S CB -0.335 62.894 63.200 0.048 0.000 1.037 100 S HN 0.585 nan 8.310 nan 0.000 0.584 101 I N -1.807 118.714 120.570 -0.081 0.000 2.498 101 I HA 0.560 4.729 4.170 -0.001 0.000 0.290 101 I C -2.228 173.852 176.117 -0.061 0.000 1.032 101 I CA -2.829 58.434 61.300 -0.062 0.000 1.073 101 I CB 2.216 40.196 38.000 -0.033 0.000 1.251 101 I HN -0.277 nan 8.210 nan 0.000 0.426 102 P HA -0.259 nan 4.420 nan 0.000 0.216 102 P C 1.120 178.441 177.300 0.036 0.000 1.153 102 P CA 1.810 64.876 63.100 -0.056 0.000 0.858 102 P CB 0.056 31.653 31.700 -0.171 0.000 0.789 103 E N 0.079 120.324 120.200 0.076 0.000 2.110 103 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 103 E C 2.127 178.820 176.600 0.155 0.000 0.988 103 E CA 0.940 57.466 56.400 0.209 0.000 0.804 103 E CB -1.288 28.571 29.700 0.264 0.000 0.745 103 E HN 0.191 nan 8.360 nan 0.000 0.458 104 L N 1.714 122.883 121.223 -0.090 0.000 2.109 104 L HA -0.034 4.306 4.340 -0.001 0.000 0.207 104 L C 2.444 179.292 176.870 -0.036 0.000 1.086 104 L CA 1.838 56.497 54.840 -0.302 0.000 0.760 104 L CB -0.534 41.142 42.059 -0.638 0.000 0.910 104 L HN 0.179 nan 8.230 nan 0.000 0.437 105 E N -1.066 119.130 120.200 -0.007 0.000 2.012 105 E HA -0.236 4.114 4.350 -0.001 0.000 0.197 105 E C 1.835 178.496 176.600 0.101 0.000 1.007 105 E CA 2.052 58.475 56.400 0.039 0.000 0.816 105 E CB -0.153 29.573 29.700 0.043 0.000 0.762 105 E HN 0.463 nan 8.360 nan 0.000 0.451 106 T N 0.948 115.609 114.554 0.178 0.000 2.833 106 T HA -0.184 4.166 4.350 -0.001 0.000 0.269 106 T C 1.148 176.000 174.700 0.253 0.000 1.054 106 T CA 1.173 63.404 62.100 0.218 0.000 1.135 106 T CB -0.434 68.638 68.868 0.340 0.000 0.869 106 T HN 0.455 nan 8.240 nan 0.000 0.466 107 W N 1.468 122.845 121.300 0.129 0.000 2.355 107 W HA -0.173 4.486 4.660 -0.001 0.000 0.309 107 W C 1.706 178.375 176.519 0.250 0.000 1.206 107 W CA 0.544 57.996 57.345 0.180 0.000 1.284 107 W CB -0.318 29.261 29.460 0.198 0.000 1.145 107 W HN 0.023 nan 8.180 nan 0.000 0.502 108 V N 1.672 121.548 119.914 -0.064 0.000 2.407 108 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 108 V C 2.160 178.129 176.094 -0.208 0.000 1.055 108 V CA 2.332 64.546 62.300 -0.143 0.000 1.049 108 V CB -0.859 30.947 31.823 -0.028 0.000 0.662 108 V HN 0.205 nan 8.190 nan 0.000 0.455 109 E N -0.358 119.783 120.200 -0.099 0.000 2.152 109 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 109 E C 2.272 178.850 176.600 -0.037 0.000 0.983 109 E CA 1.566 57.920 56.400 -0.077 0.000 0.818 109 E CB -0.235 29.449 29.700 -0.027 0.000 0.758 109 E HN 0.573 nan 8.360 nan 0.000 0.467 110 T N 0.827 115.365 114.554 -0.027 0.000 2.737 110 T HA -0.158 4.191 4.350 -0.001 0.000 0.265 110 T C 1.256 175.949 174.700 -0.012 0.000 1.038 110 T CA 1.111 63.251 62.100 0.066 0.000 1.144 110 T CB -0.336 68.624 68.868 0.154 0.000 0.866 110 T HN 0.361 nan 8.240 nan 0.000 0.434 111 W N 2.745 123.639 121.300 -0.675 0.000 2.333 111 W HA -0.073 4.586 4.660 -0.002 0.000 0.316 111 W C 2.519 178.728 176.519 -0.517 0.000 1.215 111 W CA 1.001 57.831 57.345 -0.859 0.000 1.278 111 W CB -1.167 27.488 29.460 -1.342 0.000 1.154 111 W HN 0.252 nan 8.180 nan 0.000 0.486 112 A N -0.024 122.540 122.820 -0.427 0.000 1.902 112 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 112 A C 2.080 179.536 177.584 -0.214 0.000 1.181 112 A CA 1.621 53.396 52.037 -0.436 0.000 0.623 112 A CB -1.570 17.194 19.000 -0.393 0.000 0.818 112 A HN 0.427 nan 8.150 nan 0.000 0.443 113 F N 2.431 122.258 119.950 -0.205 0.000 2.069 113 F HA -0.246 4.281 4.527 -0.001 0.000 0.298 113 F C 2.715 178.435 175.800 -0.134 0.000 1.113 113 F CA 2.163 60.080 58.000 -0.138 0.000 1.214 113 F CB -0.741 38.206 39.000 -0.089 0.000 0.978 113 F HN 0.314 nan 8.300 nan 0.000 0.474 114 S N -0.166 115.314 115.700 -0.365 0.000 2.400 114 S HA -0.215 4.254 4.470 -0.001 0.000 0.232 114 S C 1.736 175.925 174.600 -0.686 0.000 1.025 114 S CA 1.364 59.282 58.200 -0.469 0.000 0.993 114 S CB -0.758 62.453 63.200 0.019 0.000 0.808 114 S HN 0.569 nan 8.310 nan 0.000 0.478 115 E N 1.536 121.456 120.200 -0.467 0.000 2.204 115 E HA -0.080 4.270 4.350 -0.001 0.000 0.194 115 E C 2.432 178.831 176.600 -0.335 0.000 0.989 115 E CA 1.542 57.693 56.400 -0.416 0.000 0.824 115 E CB -0.820 28.772 29.700 -0.180 0.000 0.756 115 E HN 0.948 nan 8.360 nan 0.000 0.477 116 T N -0.906 113.426 114.554 -0.369 0.000 2.904 116 T HA -0.005 4.344 4.350 -0.001 0.000 0.267 116 T C 2.138 176.637 174.700 -0.336 0.000 1.059 116 T CA 0.429 62.362 62.100 -0.279 0.000 1.137 116 T CB -0.298 68.433 68.868 -0.228 0.000 0.879 116 T HN 0.043 nan 8.240 nan 0.000 0.467 117 I N 0.949 121.196 120.570 -0.538 0.000 2.315 117 I HA -0.146 4.023 4.170 -0.001 0.000 0.248 117 I C 2.687 178.566 176.117 -0.396 0.000 1.117 117 I CA 1.508 62.472 61.300 -0.560 0.000 1.404 117 I CB -0.400 37.111 38.000 -0.816 0.000 1.071 117 I HN 0.421 nan 8.210 nan 0.000 0.419 118 H N -0.409 118.425 119.070 -0.393 0.000 2.353 118 H HA -0.123 4.432 4.556 -0.001 0.000 0.300 118 H C 2.559 177.531 175.328 -0.593 0.000 1.090 118 H CA 1.181 56.986 56.048 -0.404 0.000 1.327 118 H CB 0.013 29.647 29.762 -0.213 0.000 1.383 118 H HN 0.242 nan 8.280 nan 0.000 0.508 119 S N 0.771 116.390 115.700 -0.134 0.000 2.365 119 S HA -0.180 4.289 4.470 -0.001 0.000 0.225 119 S C 2.052 176.657 174.600 0.008 0.000 1.039 119 S CA 1.229 59.454 58.200 0.043 0.000 1.033 119 S CB -0.186 63.051 63.200 0.061 0.000 0.887 119 S HN 0.401 nan 8.310 nan 0.000 0.447 120 R N 1.343 121.794 120.500 -0.081 0.000 2.091 120 R HA -0.097 4.242 4.340 -0.001 0.000 0.238 120 R C 2.851 179.153 176.300 0.003 0.000 1.136 120 R CA 1.638 57.710 56.100 -0.046 0.000 0.959 120 R CB -0.679 29.547 30.300 -0.124 0.000 0.856 120 R HN 0.593 nan 8.270 nan 0.000 0.437 121 S N 0.260 115.908 115.700 -0.087 0.000 2.383 121 S HA -0.187 4.282 4.470 -0.001 0.000 0.229 121 S C 1.858 176.548 174.600 0.150 0.000 1.030 121 S CA 1.030 59.259 58.200 0.049 0.000 1.002 121 S CB -0.504 62.755 63.200 0.098 0.000 0.829 121 S HN 0.276 nan 8.310 nan 0.000 0.467 122 Y N 2.519 122.927 120.300 0.181 0.000 2.224 122 Y HA 0.007 4.557 4.550 0.000 0.000 0.289 122 Y C 3.105 179.103 175.900 0.164 0.000 1.146 122 Y CA 0.871 59.056 58.100 0.142 0.000 1.182 122 Y CB -1.600 36.942 38.460 0.137 0.000 0.983 122 Y HN 0.294 nan 8.280 nan 0.000 0.524 123 T N -1.363 113.410 114.554 0.366 0.000 2.867 123 T HA -0.201 4.149 4.350 -0.001 0.000 0.268 123 T C 1.641 176.506 174.700 0.275 0.000 1.057 123 T CA 1.716 64.043 62.100 0.379 0.000 1.136 123 T CB -0.391 68.641 68.868 0.274 0.000 0.874 123 T HN 0.436 nan 8.240 nan 0.000 0.466 124 H N 1.092 120.242 119.070 0.134 0.000 2.387 124 H HA 0.021 4.576 4.556 -0.001 0.000 0.299 124 H C 1.902 177.284 175.328 0.089 0.000 1.090 124 H CA 1.172 57.277 56.048 0.095 0.000 1.332 124 H CB -0.291 29.518 29.762 0.079 0.000 1.386 124 H HN 0.194 nan 8.280 nan 0.000 0.516 125 I N 0.275 120.876 120.570 0.053 0.000 2.141 125 I HA -0.210 3.959 4.170 -0.001 0.000 0.236 125 I C 2.542 178.617 176.117 -0.070 0.000 1.071 125 I CA 1.011 62.290 61.300 -0.035 0.000 1.345 125 I CB -1.216 36.830 38.000 0.076 0.000 1.066 125 I HN 0.301 nan 8.210 nan 0.000 0.406 126 I N 1.378 121.924 120.570 -0.040 0.000 2.113 126 I HA -0.358 3.811 4.170 -0.001 0.000 0.242 126 I C 2.693 178.759 176.117 -0.086 0.000 1.064 126 I CA 1.991 63.217 61.300 -0.123 0.000 1.320 126 I CB -0.570 37.299 38.000 -0.217 0.000 1.028 126 I HN 0.343 nan 8.210 nan 0.000 0.406 127 R N 0.660 121.163 120.500 0.004 0.000 2.316 127 R HA -0.047 4.292 4.340 -0.001 0.000 0.202 127 R C 1.469 177.758 176.300 -0.019 0.000 1.029 127 R CA 1.025 57.142 56.100 0.028 0.000 1.018 127 R CB -0.462 29.897 30.300 0.098 0.000 0.888 127 R HN 0.388 nan 8.270 nan 0.000 0.471 128 N N 0.954 119.607 118.700 -0.077 0.000 2.220 128 N HA 0.093 4.832 4.740 -0.001 0.000 0.195 128 N C 1.140 176.596 175.510 -0.089 0.000 1.123 128 N CA 0.455 53.446 53.050 -0.098 0.000 0.874 128 N CB 0.706 39.074 38.487 -0.198 0.000 0.995 128 N HN 0.525 nan 8.380 nan 0.000 0.498 129 I N -3.219 117.285 120.570 -0.110 0.000 4.338 129 I HA 0.350 4.519 4.170 -0.001 0.000 0.329 129 I C -0.620 175.438 176.117 -0.099 0.000 1.378 129 I CA -0.207 61.021 61.300 -0.121 0.000 1.170 129 I CB 0.627 38.480 38.000 -0.244 0.000 1.206 129 I HN -0.372 nan 8.210 nan 0.000 0.432 130 V N 1.038 120.906 119.914 -0.077 0.000 3.007 130 V HA 0.353 4.472 4.120 -0.001 0.000 0.311 130 V C -0.032 176.064 176.094 0.003 0.000 1.120 130 V CA -0.458 61.827 62.300 -0.025 0.000 0.980 130 V CB 1.985 33.761 31.823 -0.078 0.000 1.033 130 V HN 0.090 nan 8.190 nan 0.000 0.429 131 N N 0.733 119.449 118.700 0.027 0.000 2.392 131 N HA 0.073 4.812 4.740 -0.001 0.000 0.177 131 N C -0.119 175.410 175.510 0.031 0.000 1.066 131 N CA 0.295 53.362 53.050 0.029 0.000 0.895 131 N CB 0.403 38.910 38.487 0.033 0.000 0.988 131 N HN 0.656 nan 8.380 nan 0.000 0.457 132 D N -0.579 119.839 120.400 0.029 0.000 2.400 132 D HA 0.232 4.872 4.640 -0.001 0.000 0.272 132 D C -2.095 174.223 176.300 0.030 0.000 1.220 132 D CA -2.068 51.955 54.000 0.037 0.000 0.897 132 D CB 1.126 41.949 40.800 0.038 0.000 1.134 132 D HN -0.093 nan 8.370 nan 0.000 0.507 133 P HA -0.112 nan 4.420 nan 0.000 0.217 133 P C 1.389 178.757 177.300 0.113 0.000 1.148 133 P CA 0.860 63.988 63.100 0.045 0.000 0.828 133 P CB 0.432 32.252 31.700 0.199 0.000 0.783 134 S N -0.760 115.047 115.700 0.177 0.000 2.387 134 S HA -0.136 4.333 4.470 -0.001 0.000 0.230 134 S C 1.949 176.621 174.600 0.121 0.000 1.035 134 S CA 1.335 59.654 58.200 0.198 0.000 1.014 134 S CB -1.245 62.030 63.200 0.125 0.000 0.836 134 S HN 0.000 nan 8.310 nan 0.000 0.466 135 V N 1.394 121.340 119.914 0.053 0.000 2.295 135 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 135 V C 2.315 178.401 176.094 -0.013 0.000 1.049 135 V CA 1.508 63.824 62.300 0.027 0.000 1.024 135 V CB -0.899 30.937 31.823 0.020 0.000 0.648 135 V HN 0.357 nan 8.190 nan 0.000 0.447 136 V N -0.592 119.257 119.914 -0.108 0.000 2.261 136 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 136 V C 2.238 178.200 176.094 -0.222 0.000 1.047 136 V CA 2.212 64.372 62.300 -0.232 0.000 1.015 136 V CB -0.821 30.734 31.823 -0.448 0.000 0.642 136 V HN 0.410 nan 8.190 nan 0.000 0.446 137 F N 0.729 120.681 119.950 0.004 0.000 2.102 137 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 137 F C 2.410 178.212 175.800 0.004 0.000 1.105 137 F CA 1.648 59.650 58.000 0.003 0.000 1.239 137 F CB -0.915 38.090 39.000 0.008 0.000 0.991 137 F HN 0.194 nan 8.300 nan 0.000 0.474 138 D N -0.021 120.491 120.400 0.187 0.000 2.123 138 D HA -0.213 4.426 4.640 -0.001 0.000 0.196 138 D C 1.843 178.185 176.300 0.070 0.000 0.992 138 D CA 1.687 55.753 54.000 0.110 0.000 0.833 138 D CB -0.625 40.226 40.800 0.085 0.000 0.954 138 D HN 0.308 nan 8.370 nan 0.000 0.455 139 D N 0.278 120.708 120.400 0.051 0.000 2.178 139 D HA -0.098 4.541 4.640 -0.001 0.000 0.201 139 D C 2.157 178.476 176.300 0.031 0.000 0.980 139 D CA 0.472 54.494 54.000 0.037 0.000 0.842 139 D CB -0.144 40.674 40.800 0.031 0.000 0.948 139 D HN 0.165 nan 8.370 nan 0.000 0.472 140 I N -0.399 120.191 120.570 0.033 0.000 2.264 140 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 140 I C 2.157 178.288 176.117 0.023 0.000 1.111 140 I CA 0.664 61.981 61.300 0.028 0.000 1.382 140 I CB -0.109 37.923 38.000 0.054 0.000 1.060 140 I HN 0.042 nan 8.210 nan 0.000 0.418 141 V N 0.407 120.342 119.914 0.036 0.000 2.346 141 V HA -0.202 3.917 4.120 -0.001 0.000 0.244 141 V C 2.603 178.703 176.094 0.010 0.000 1.037 141 V CA 2.298 64.611 62.300 0.022 0.000 1.029 141 V CB -1.062 30.778 31.823 0.030 0.000 0.663 141 V HN 0.594 nan 8.190 nan 0.000 0.454 142 T N -1.608 112.956 114.554 0.017 0.000 2.809 142 T HA -0.127 4.223 4.350 -0.001 0.000 0.260 142 T C 1.122 175.824 174.700 0.003 0.000 1.039 142 T CA 0.751 62.859 62.100 0.012 0.000 1.141 142 T CB -0.897 67.984 68.868 0.022 0.000 0.869 142 T HN 0.434 nan 8.240 nan 0.000 0.437 143 N N 3.098 121.804 118.700 0.009 0.000 2.211 143 N HA -0.118 4.621 4.740 -0.001 0.000 0.283 143 N C 1.304 176.785 175.510 -0.047 0.000 1.393 143 N CA 0.160 53.208 53.050 -0.002 0.000 0.954 143 N CB 0.172 38.670 38.487 0.018 0.000 1.349 143 N HN 0.692 nan 8.380 nan 0.000 0.491 144 E N 1.298 121.469 120.200 -0.049 0.000 2.333 144 E HA -0.339 4.010 4.350 -0.001 0.000 0.200 144 E C 1.357 177.887 176.600 -0.117 0.000 1.010 144 E CA 0.928 57.288 56.400 -0.067 0.000 0.841 144 E CB 0.041 29.714 29.700 -0.045 0.000 0.757 144 E HN 0.592 nan 8.360 nan 0.000 0.508 145 Q N 0.451 120.139 119.800 -0.186 0.000 2.212 145 Q HA 0.056 4.396 4.340 -0.001 0.000 0.199 145 Q C 1.960 177.798 176.000 -0.270 0.000 0.950 145 Q CA 0.822 56.465 55.803 -0.266 0.000 0.863 145 Q CB 0.134 28.518 28.738 -0.590 0.000 0.944 145 Q HN 0.364 nan 8.270 nan 0.000 0.465 146 I N 0.486 120.922 120.570 -0.223 0.000 2.439 146 I HA -0.164 4.005 4.170 -0.001 0.000 0.251 146 I C 1.575 177.584 176.117 -0.180 0.000 1.139 146 I CA 0.998 62.146 61.300 -0.253 0.000 1.438 146 I CB -0.647 37.290 38.000 -0.105 0.000 1.085 146 I HN 0.299 nan 8.210 nan 0.000 0.427 147 Q N 0.552 120.279 119.800 -0.123 0.000 2.297 147 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 147 Q C 2.016 177.964 176.000 -0.087 0.000 0.962 147 Q CA 0.652 56.405 55.803 -0.083 0.000 0.879 147 Q CB -0.239 28.465 28.738 -0.056 0.000 0.947 147 Q HN 0.482 nan 8.270 nan 0.000 0.462 148 K N 1.207 121.538 120.400 -0.115 0.000 2.001 148 K HA -0.190 4.129 4.320 -0.001 0.000 0.214 148 K C 1.923 178.471 176.600 -0.087 0.000 1.050 148 K CA 1.624 57.854 56.287 -0.095 0.000 0.934 148 K CB 0.094 32.529 32.500 -0.108 0.000 0.718 148 K HN 0.099 nan 8.250 nan 0.000 0.443 149 R N 0.074 120.499 120.500 -0.126 0.000 2.153 149 R HA 0.048 4.387 4.340 -0.001 0.000 0.218 149 R C 2.014 178.290 176.300 -0.039 0.000 1.072 149 R CA 1.113 57.163 56.100 -0.083 0.000 0.990 149 R CB -0.797 29.433 30.300 -0.116 0.000 0.889 149 R HN 0.207 nan 8.270 nan 0.000 0.452 150 A N 2.195 124.986 122.820 -0.047 0.000 1.902 150 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 150 A C 2.165 179.743 177.584 -0.011 0.000 1.181 150 A CA 1.577 53.597 52.037 -0.029 0.000 0.623 150 A CB -0.387 18.591 19.000 -0.038 0.000 0.818 150 A HN 0.402 nan 8.150 nan 0.000 0.443 151 E N 0.308 120.496 120.200 -0.020 0.000 2.152 151 E HA -0.081 4.268 4.350 -0.001 0.000 0.192 151 E C 2.012 178.610 176.600 -0.004 0.000 0.983 151 E CA 1.301 57.694 56.400 -0.012 0.000 0.818 151 E CB -0.561 29.125 29.700 -0.023 0.000 0.758 151 E HN 0.438 nan 8.360 nan 0.000 0.467 152 G N 1.119 109.919 108.800 -0.000 0.000 2.421 152 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.217 152 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.217 152 G C 1.781 176.736 174.900 0.092 0.000 1.143 152 G CA 0.505 45.619 45.100 0.023 0.000 0.784 152 G HN 0.260 nan 8.290 nan 0.000 0.541 153 I N 1.676 122.287 120.570 0.069 0.000 2.233 153 I HA -0.134 4.036 4.170 -0.001 0.000 0.243 153 I C 2.994 179.198 176.117 0.144 0.000 1.093 153 I CA 1.414 62.764 61.300 0.084 0.000 1.380 153 I CB -0.139 37.886 38.000 0.041 0.000 1.067 153 I HN 0.285 nan 8.210 nan 0.000 0.413 154 S N 0.064 115.844 115.700 0.134 0.000 2.515 154 S HA -0.103 4.366 4.470 -0.001 0.000 0.231 154 S C 2.016 176.694 174.600 0.130 0.000 0.987 154 S CA 0.835 59.139 58.200 0.173 0.000 0.936 154 S CB -0.508 62.745 63.200 0.087 0.000 0.766 154 S HN 0.543 nan 8.310 nan 0.000 0.528 155 S N 0.859 116.594 115.700 0.058 0.000 2.362 155 S HA -0.052 4.417 4.470 -0.001 0.000 0.221 155 S C 1.688 176.268 174.600 -0.035 0.000 1.032 155 S CA 0.476 58.661 58.200 -0.026 0.000 0.973 155 S CB -1.152 61.973 63.200 -0.124 0.000 0.849 155 S HN 0.472 nan 8.310 nan 0.000 0.465 156 Y N 0.883 121.144 120.300 -0.064 0.000 2.193 156 Y HA -0.126 4.423 4.550 -0.002 0.000 0.285 156 Y C 2.427 178.276 175.900 -0.084 0.000 1.166 156 Y CA 1.819 59.847 58.100 -0.120 0.000 1.181 156 Y CB -0.733 37.582 38.460 -0.241 0.000 0.976 156 Y HN 0.251 nan 8.280 nan 0.000 0.520 157 Y N 0.134 120.501 120.300 0.111 0.000 2.114 157 Y HA -0.218 4.331 4.550 -0.002 0.000 0.284 157 Y C 2.342 178.243 175.900 0.002 0.000 1.119 157 Y CA 1.310 59.427 58.100 0.029 0.000 1.108 157 Y CB -0.950 37.507 38.460 -0.005 0.000 0.995 157 Y HN 0.057 nan 8.280 nan 0.000 0.491 158 D N 0.145 120.654 120.400 0.182 0.000 2.133 158 D HA -0.202 4.437 4.640 -0.001 0.000 0.192 158 D C 1.958 178.291 176.300 0.055 0.000 1.001 158 D CA 1.784 55.831 54.000 0.078 0.000 0.844 158 D CB -0.313 40.514 40.800 0.045 0.000 0.944 158 D HN 0.495 nan 8.370 nan 0.000 0.447 159 E N -0.304 119.922 120.200 0.044 0.000 2.106 159 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 159 E C 2.104 178.733 176.600 0.049 0.000 0.984 159 E CA 0.228 56.645 56.400 0.028 0.000 0.806 159 E CB -0.058 29.630 29.700 -0.021 0.000 0.750 159 E HN 0.119 nan 8.360 nan 0.000 0.458 160 L N 0.965 122.228 121.223 0.066 0.000 2.056 160 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 160 L C 1.987 178.891 176.870 0.056 0.000 1.078 160 L CA 1.409 56.288 54.840 0.063 0.000 0.749 160 L CB -0.147 41.957 42.059 0.075 0.000 0.901 160 L HN 0.103 nan 8.230 nan 0.000 0.433 161 I N -0.317 120.287 120.570 0.057 0.000 2.142 161 I HA -0.323 3.846 4.170 -0.001 0.000 0.240 161 I C 2.543 178.666 176.117 0.011 0.000 1.078 161 I CA 1.855 63.170 61.300 0.025 0.000 1.343 161 I CB -0.400 37.604 38.000 0.007 0.000 1.046 161 I HN 0.425 nan 8.210 nan 0.000 0.405 162 E N 1.006 121.214 120.200 0.014 0.000 2.118 162 E HA -0.301 4.048 4.350 -0.001 0.000 0.195 162 E C 2.292 178.916 176.600 0.041 0.000 0.992 162 E CA 1.475 57.871 56.400 -0.007 0.000 0.804 162 E CB -0.115 29.603 29.700 0.030 0.000 0.741 162 E HN 0.421 nan 8.360 nan 0.000 0.458 163 M N -0.195 119.472 119.600 0.113 0.000 2.492 163 M HA -0.045 4.434 4.480 -0.001 0.000 0.262 163 M C 1.404 177.799 176.300 0.160 0.000 1.090 163 M CA 1.121 56.539 55.300 0.195 0.000 1.110 163 M CB 0.285 32.958 32.600 0.122 0.000 1.407 163 M HN 0.036 nan 8.290 nan 0.000 0.470 164 T N -0.070 114.532 114.554 0.081 0.000 2.942 164 T HA -0.008 4.341 4.350 -0.001 0.000 0.265 164 T C 1.792 176.524 174.700 0.054 0.000 1.062 164 T CA 1.427 63.560 62.100 0.055 0.000 1.139 164 T CB 0.024 68.899 68.868 0.012 0.000 0.883 164 T HN 0.416 nan 8.240 nan 0.000 0.468 165 S N 0.689 116.402 115.700 0.022 0.000 2.348 165 S HA -0.093 4.376 4.470 -0.001 0.000 0.221 165 S C 1.743 176.355 174.600 0.021 0.000 1.033 165 S CA 1.102 59.297 58.200 -0.009 0.000 1.010 165 S CB -0.489 62.617 63.200 -0.158 0.000 0.891 165 S HN 0.468 nan 8.310 nan 0.000 0.442 166 Y N 0.108 120.481 120.300 0.123 0.000 2.114 166 Y HA -0.206 4.343 4.550 -0.002 0.000 0.282 166 Y C 2.164 178.177 175.900 0.188 0.000 1.165 166 Y CA 0.993 59.171 58.100 0.130 0.000 1.148 166 Y CB -0.857 37.683 38.460 0.133 0.000 0.972 166 Y HN 0.408 nan 8.280 nan 0.000 0.504 167 W N 0.335 121.728 121.300 0.155 0.000 2.338 167 W HA -0.213 4.446 4.660 -0.001 0.000 0.304 167 W C 2.327 178.920 176.519 0.124 0.000 1.212 167 W CA 2.391 59.793 57.345 0.095 0.000 1.264 167 W CB -0.805 28.654 29.460 -0.001 0.000 1.142 167 W HN 0.244 nan 8.180 nan 0.000 0.512 168 H N -1.159 118.012 119.070 0.169 0.000 2.395 168 H HA -0.065 4.491 4.556 -0.001 0.000 0.299 168 H C 2.254 177.548 175.328 -0.057 0.000 1.070 168 H CA 1.500 57.526 56.048 -0.036 0.000 1.356 168 H CB -0.120 29.704 29.762 0.105 0.000 1.401 168 H HN 0.126 nan 8.280 nan 0.000 0.524 169 L N -0.010 121.287 121.223 0.124 0.000 2.095 169 L HA -0.075 4.264 4.340 -0.001 0.000 0.204 169 L C 1.737 178.593 176.870 -0.023 0.000 1.080 169 L CA 0.893 55.759 54.840 0.043 0.000 0.759 169 L CB 0.020 42.104 42.059 0.041 0.000 0.914 169 L HN 0.274 nan 8.230 nan 0.000 0.439 170 L N -1.722 119.479 121.223 -0.036 0.000 2.467 170 L HA 0.412 4.751 4.340 -0.001 0.000 0.213 170 L C 1.006 177.803 176.870 -0.121 0.000 1.053 170 L CA 0.420 55.120 54.840 -0.233 0.000 0.847 170 L CB -0.272 41.437 42.059 -0.583 0.000 1.075 170 L HN 0.337 nan 8.230 nan 0.000 0.479 171 G N 0.983 109.798 108.800 0.024 0.000 2.655 171 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.680 171 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.680 171 G C -0.729 174.358 174.900 0.311 0.000 1.302 171 G CA -0.653 44.471 45.100 0.041 0.000 0.872 171 G HN 0.145 nan 8.290 nan 0.000 0.540 172 E N -0.155 120.197 120.200 0.253 0.000 2.404 172 E HA 0.500 4.849 4.350 -0.001 0.000 0.261 172 E C 0.833 177.508 176.600 0.124 0.000 1.074 172 E CA 1.124 57.671 56.400 0.244 0.000 0.917 172 E CB 0.605 30.431 29.700 0.210 0.000 0.965 172 E HN 2.274 nan 8.360 nan 0.000 0.433 173 G N 1.469 110.258 108.800 -0.019 0.000 2.408 173 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.682 173 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.682 173 G C -0.864 173.736 174.900 -0.500 0.000 1.303 173 G CA -0.533 44.453 45.100 -0.189 0.000 0.966 173 G HN 0.521 nan 8.290 nan 0.000 0.560 174 T N 2.089 116.380 114.554 -0.439 0.000 2.771 174 T HA 0.694 5.043 4.350 -0.001 0.000 0.291 174 T C -0.086 174.313 174.700 -0.501 0.000 0.954 174 T CA -0.277 61.572 62.100 -0.418 0.000 1.045 174 T CB 0.794 69.551 68.868 -0.186 0.000 0.917 174 T HN 0.585 nan 8.240 nan 0.000 0.484 175 H N 0.843 119.896 119.070 -0.028 0.000 2.812 175 H HA 0.599 5.154 4.556 -0.001 0.000 0.355 175 H C -0.455 174.853 175.328 -0.033 0.000 1.207 175 H CA -0.957 55.078 56.048 -0.021 0.000 1.217 175 H CB 1.705 31.460 29.762 -0.012 0.000 1.874 175 H HN 0.423 nan 8.280 nan 0.000 0.581 176 T N 1.691 116.320 114.554 0.125 0.000 2.906 176 T HA 0.257 4.606 4.350 -0.001 0.000 0.302 176 T C -0.433 174.299 174.700 0.054 0.000 1.002 176 T CA -0.568 61.566 62.100 0.056 0.000 0.988 176 T CB 0.716 69.607 68.868 0.038 0.000 0.972 176 T HN 0.215 nan 8.240 nan 0.000 0.447 177 V N 4.985 124.923 119.914 0.040 0.000 2.288 177 V HA 0.290 4.410 4.120 -0.001 0.000 0.266 177 V C 0.101 176.219 176.094 0.040 0.000 1.048 177 V CA -0.916 61.415 62.300 0.052 0.000 0.842 177 V CB -0.147 31.721 31.823 0.075 0.000 1.064 177 V HN 1.028 nan 8.190 nan 0.000 0.472 178 N N 3.589 122.310 118.700 0.035 0.000 2.727 178 N HA -0.155 4.584 4.740 -0.001 0.000 0.251 178 N C 0.879 176.401 175.510 0.020 0.000 1.040 178 N CA 1.207 54.273 53.050 0.026 0.000 0.712 178 N CB -1.142 37.362 38.487 0.029 0.000 0.912 178 N HN 1.424 nan 8.380 nan 0.000 0.545 179 G N -0.621 108.190 108.800 0.018 0.000 2.298 179 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.287 179 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.287 179 G C -0.593 174.312 174.900 0.008 0.000 1.075 179 G CA 0.485 45.593 45.100 0.012 0.000 0.960 179 G HN 0.423 nan 8.290 nan 0.000 0.502 180 K N 0.301 120.705 120.400 0.007 0.000 2.581 180 K HA 0.383 4.702 4.320 -0.001 0.000 0.249 180 K C -0.181 176.412 176.600 -0.011 0.000 0.966 180 K CA -0.658 55.627 56.287 -0.002 0.000 0.811 180 K CB 1.466 33.966 32.500 0.000 0.000 1.223 180 K HN 0.106 nan 8.250 nan 0.000 0.438 181 T N 1.661 116.202 114.554 -0.021 0.000 2.834 181 T HA 0.240 4.590 4.350 -0.001 0.000 0.298 181 T C 0.043 174.707 174.700 -0.061 0.000 0.966 181 T CA -0.117 61.962 62.100 -0.034 0.000 1.141 181 T CB 0.381 69.227 68.868 -0.037 0.000 0.905 181 T HN 0.182 nan 8.240 nan 0.000 0.535 182 V N 4.504 124.373 119.914 -0.075 0.000 2.419 182 V HA 0.289 4.408 4.120 -0.001 0.000 0.287 182 V C 0.272 176.289 176.094 -0.129 0.000 1.017 182 V CA -0.853 61.363 62.300 -0.139 0.000 0.844 182 V CB 1.893 33.570 31.823 -0.243 0.000 1.011 182 V HN 0.928 nan 8.190 nan 0.000 0.429 183 T N 4.506 118.984 114.554 -0.127 0.000 2.806 183 T HA 0.521 4.870 4.350 -0.001 0.000 0.290 183 T C -0.173 174.486 174.700 -0.069 0.000 0.966 183 T CA -0.225 61.803 62.100 -0.120 0.000 1.060 183 T CB 1.513 70.324 68.868 -0.094 0.000 0.927 183 T HN 0.330 nan 8.240 nan 0.000 0.485 184 V N 3.418 123.314 119.914 -0.031 0.000 2.349 184 V HA 0.487 4.606 4.120 -0.001 0.000 0.284 184 V C 0.020 176.157 176.094 0.072 0.000 1.014 184 V CA -0.659 61.694 62.300 0.090 0.000 0.826 184 V CB 1.450 33.439 31.823 0.277 0.000 1.009 184 V HN 0.905 nan 8.190 nan 0.000 0.431 185 S N 4.018 119.728 115.700 0.015 0.000 2.454 185 S HA 0.484 4.953 4.470 -0.001 0.000 0.306 185 S C 0.569 175.107 174.600 -0.104 0.000 1.100 185 S CA -0.579 57.606 58.200 -0.024 0.000 1.087 185 S CB 1.606 64.775 63.200 -0.053 0.000 1.019 185 S HN 0.605 nan 8.310 nan 0.000 0.480 186 L N 5.565 126.723 121.223 -0.109 0.000 2.056 186 L HA 0.214 4.554 4.340 -0.001 0.000 0.207 186 L C 2.485 179.139 176.870 -0.360 0.000 1.078 186 L CA 1.709 56.361 54.840 -0.312 0.000 0.749 186 L CB -0.555 41.406 42.059 -0.164 0.000 0.901 186 L HN 0.839 nan 8.230 nan 0.000 0.433 187 R N -0.873 119.504 120.500 -0.204 0.000 2.152 187 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 187 R C 1.941 178.140 176.300 -0.167 0.000 1.117 187 R CA 1.073 57.069 56.100 -0.174 0.000 0.981 187 R CB 0.034 30.271 30.300 -0.104 0.000 0.870 187 R HN 0.410 nan 8.270 nan 0.000 0.451 188 E N 0.417 120.523 120.200 -0.158 0.000 2.122 188 E HA -0.112 4.237 4.350 -0.001 0.000 0.190 188 E C 1.980 178.492 176.600 -0.147 0.000 0.977 188 E CA 0.480 56.809 56.400 -0.118 0.000 0.820 188 E CB -0.021 29.629 29.700 -0.084 0.000 0.770 188 E HN 0.363 nan 8.360 nan 0.000 0.462 189 L N 0.940 122.006 121.223 -0.261 0.000 2.017 189 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 189 L C 2.304 179.021 176.870 -0.255 0.000 1.073 189 L CA 1.291 55.948 54.840 -0.306 0.000 0.745 189 L CB -0.189 41.497 42.059 -0.622 0.000 0.894 189 L HN 0.071 nan 8.230 nan 0.000 0.432 190 K N -0.354 119.783 120.400 -0.437 0.000 2.281 190 K HA -0.258 4.061 4.320 -0.001 0.000 0.203 190 K C 2.001 178.600 176.600 -0.003 0.000 1.046 190 K CA 1.247 57.408 56.287 -0.211 0.000 0.938 190 K CB -0.041 32.304 32.500 -0.258 0.000 0.737 190 K HN 0.280 nan 8.250 nan 0.000 0.458 191 K N 0.986 121.365 120.400 -0.036 0.000 2.099 191 K HA -0.056 4.264 4.320 -0.001 0.000 0.203 191 K C 2.004 178.658 176.600 0.090 0.000 1.047 191 K CA 0.567 56.877 56.287 0.038 0.000 0.963 191 K CB 0.217 32.713 32.500 -0.007 0.000 0.759 191 K HN -0.196 nan 8.250 nan 0.000 0.451 192 K N 1.309 121.734 120.400 0.040 0.000 2.044 192 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 192 K C 2.173 178.815 176.600 0.069 0.000 1.049 192 K CA 1.236 57.559 56.287 0.058 0.000 0.927 192 K CB -0.510 32.005 32.500 0.026 0.000 0.713 192 K HN 0.195 nan 8.250 nan 0.000 0.443 193 L N 0.034 121.292 121.223 0.058 0.000 1.994 193 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 193 L C 2.329 179.188 176.870 -0.019 0.000 1.071 193 L CA 1.697 56.533 54.840 -0.007 0.000 0.745 193 L CB -0.909 41.134 42.059 -0.026 0.000 0.892 193 L HN 0.172 nan 8.230 nan 0.000 0.431 194 Y N -0.176 120.093 120.300 -0.053 0.000 2.181 194 Y HA -0.294 4.255 4.550 -0.001 0.000 0.284 194 Y C 2.193 178.068 175.900 -0.042 0.000 1.179 194 Y CA 2.142 60.221 58.100 -0.034 0.000 1.179 194 Y CB -0.249 38.212 38.460 0.003 0.000 0.973 194 Y HN 0.239 nan 8.280 nan 0.000 0.519 195 L N -1.498 119.754 121.223 0.048 0.000 2.072 195 L HA -0.214 4.126 4.340 -0.001 0.000 0.205 195 L C 2.864 179.561 176.870 -0.288 0.000 1.079 195 L CA 1.171 55.978 54.840 -0.055 0.000 0.752 195 L CB -0.950 41.211 42.059 0.171 0.000 0.906 195 L HN 0.456 nan 8.230 nan 0.000 0.436 196 C N 0.375 119.556 119.300 -0.198 0.000 2.432 196 C HA -0.164 4.295 4.460 -0.001 0.000 0.277 196 C C 2.729 177.525 174.990 -0.324 0.000 1.249 196 C CA 0.493 59.313 59.018 -0.330 0.000 1.725 196 C CB -0.686 26.921 27.740 -0.222 0.000 2.028 196 C HN 0.415 nan 8.230 nan 0.000 0.477 197 L N 0.451 121.532 121.223 -0.237 0.000 2.043 197 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 197 L C 2.619 179.356 176.870 -0.222 0.000 1.075 197 L CA 2.445 57.180 54.840 -0.174 0.000 0.752 197 L CB -0.861 41.087 42.059 -0.184 0.000 0.891 197 L HN 0.379 nan 8.230 nan 0.000 0.432 198 M N -2.011 117.377 119.600 -0.354 0.000 2.200 198 M HA -0.113 4.366 4.480 -0.001 0.000 0.265 198 M C 2.488 178.536 176.300 -0.420 0.000 1.066 198 M CA 1.430 56.537 55.300 -0.322 0.000 1.127 198 M CB -0.302 32.108 32.600 -0.317 0.000 1.379 198 M HN 0.162 nan 8.290 nan 0.000 0.420 199 S N -1.018 114.361 115.700 -0.534 0.000 2.406 199 S HA -0.042 4.428 4.470 -0.001 0.000 0.228 199 S C 1.728 176.090 174.600 -0.397 0.000 1.020 199 S CA 1.134 58.953 58.200 -0.635 0.000 0.965 199 S CB -0.258 62.329 63.200 -1.022 0.000 0.798 199 S HN 0.361 nan 8.310 nan 0.000 0.488 200 V N 2.198 121.950 119.914 -0.271 0.000 2.548 200 V HA -0.072 4.047 4.120 -0.001 0.000 0.249 200 V C 2.291 178.424 176.094 0.065 0.000 1.055 200 V CA 1.829 64.105 62.300 -0.040 0.000 1.065 200 V CB -0.939 30.955 31.823 0.118 0.000 0.681 200 V HN 0.539 nan 8.190 nan 0.000 0.462 201 N N 0.897 119.595 118.700 -0.003 0.000 2.142 201 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 201 N C 1.730 177.277 175.510 0.060 0.000 1.023 201 N CA 1.559 54.651 53.050 0.070 0.000 0.852 201 N CB -0.256 38.279 38.487 0.081 0.000 0.998 201 N HN 0.392 nan 8.380 nan 0.000 0.424 202 A N 0.408 123.140 122.820 -0.147 0.000 1.969 202 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 202 A C 2.236 179.807 177.584 -0.022 0.000 1.169 202 A CA 0.828 52.755 52.037 -0.182 0.000 0.635 202 A CB -0.730 17.886 19.000 -0.641 0.000 0.810 202 A HN 0.456 nan 8.150 nan 0.000 0.445 203 L N -0.884 120.333 121.223 -0.009 0.000 2.093 203 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 203 L C 2.352 179.392 176.870 0.282 0.000 1.085 203 L CA 1.527 56.408 54.840 0.069 0.000 0.755 203 L CB -0.225 41.871 42.059 0.061 0.000 0.904 203 L HN 0.363 nan 8.230 nan 0.000 0.435 204 E N -0.005 120.407 120.200 0.354 0.000 2.086 204 E HA -0.075 4.274 4.350 -0.001 0.000 0.190 204 E C 2.101 178.990 176.600 0.482 0.000 0.975 204 E CA 1.115 57.816 56.400 0.502 0.000 0.813 204 E CB -0.076 29.879 29.700 0.424 0.000 0.768 204 E HN 0.599 nan 8.360 nan 0.000 0.457 205 A N 0.467 123.467 122.820 0.301 0.000 2.021 205 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 205 A C 2.028 179.697 177.584 0.141 0.000 1.163 205 A CA 0.708 52.845 52.037 0.168 0.000 0.676 205 A CB -0.042 19.017 19.000 0.098 0.000 0.818 205 A HN 0.105 nan 8.150 nan 0.000 0.453 206 I N -2.501 118.190 120.570 0.201 0.000 3.534 206 I HA 0.043 4.212 4.170 -0.001 0.000 0.251 206 I C 2.376 178.598 176.117 0.174 0.000 1.136 206 I CA -0.058 61.337 61.300 0.159 0.000 1.475 206 I CB -0.317 37.758 38.000 0.124 0.000 1.526 206 I HN 0.062 nan 8.210 nan 0.000 0.454 207 R N 0.769 121.333 120.500 0.107 0.000 2.112 207 R HA -0.206 4.133 4.340 -0.001 0.000 0.242 207 R C 2.277 178.531 176.300 -0.076 0.000 1.137 207 R CA 1.991 58.107 56.100 0.027 0.000 0.944 207 R CB -0.573 29.676 30.300 -0.086 0.000 0.857 207 R HN 0.163 nan 8.270 nan 0.000 0.435 208 F N -0.510 119.414 119.950 -0.044 0.000 2.171 208 F HA -0.170 4.357 4.527 0.000 0.000 0.300 208 F C 2.036 177.303 175.800 -0.889 0.000 1.090 208 F CA 1.221 58.984 58.000 -0.395 0.000 1.293 208 F CB -0.421 38.421 39.000 -0.262 0.000 1.013 208 F HN -0.005 nan 8.300 nan 0.000 0.486 209 Y N -0.898 119.288 120.300 -0.190 0.000 2.242 209 Y HA -0.151 4.398 4.550 -0.002 0.000 0.291 209 Y C 2.434 178.445 175.900 0.184 0.000 1.137 209 Y CA 0.951 59.051 58.100 -0.000 0.000 1.181 209 Y CB -1.122 37.488 38.460 0.250 0.000 0.989 209 Y HN -0.210 nan 8.280 nan 0.000 0.527 210 V N -0.228 119.847 119.914 0.269 0.000 2.568 210 V HA -0.286 3.833 4.120 -0.001 0.000 0.253 210 V C 2.281 178.523 176.094 0.246 0.000 1.072 210 V CA 2.056 64.557 62.300 0.336 0.000 1.084 210 V CB -1.034 30.947 31.823 0.264 0.000 0.676 210 V HN 0.570 nan 8.190 nan 0.000 0.469 211 S N -0.500 115.234 115.700 0.057 0.000 2.461 211 S HA -0.035 4.434 4.470 -0.001 0.000 0.228 211 S C 1.743 176.398 174.600 0.091 0.000 1.005 211 S CA 0.741 58.971 58.200 0.049 0.000 0.942 211 S CB -0.448 62.730 63.200 -0.036 0.000 0.776 211 S HN 0.438 nan 8.310 nan 0.000 0.514 212 F N 2.360 122.375 119.950 0.108 0.000 2.367 212 F HA 0.443 4.970 4.527 -0.001 0.000 0.298 212 F C 2.679 178.537 175.800 0.097 0.000 1.094 212 F CA -0.482 57.489 58.000 -0.049 0.000 1.409 212 F CB -1.254 37.806 39.000 0.100 0.000 1.064 212 F HN 0.336 nan 8.300 nan 0.000 0.528 213 A N -0.711 122.328 122.820 0.364 0.000 1.854 213 A HA -0.145 4.174 4.320 -0.001 0.000 0.214 213 A C 1.786 179.563 177.584 0.322 0.000 1.192 213 A CA 1.424 53.599 52.037 0.230 0.000 0.611 213 A CB -1.318 17.667 19.000 -0.026 0.000 0.832 213 A HN 0.405 nan 8.150 nan 0.000 0.442 214 C N -0.024 119.440 119.300 0.274 0.000 2.379 214 C HA 0.457 4.916 4.460 -0.001 0.000 0.346 214 C C 2.048 177.222 174.990 0.306 0.000 1.305 214 C CA 0.515 59.702 59.018 0.282 0.000 1.657 214 C CB -1.748 26.116 27.740 0.208 0.000 1.739 214 C HN 0.623 nan 8.230 nan 0.000 0.594 215 S N -0.882 114.972 115.700 0.256 0.000 3.265 215 S HA 0.225 4.694 4.470 -0.001 0.000 0.259 215 S C 0.972 175.616 174.600 0.072 0.000 1.089 215 S CA 0.088 58.369 58.200 0.135 0.000 0.811 215 S CB -0.242 62.878 63.200 -0.133 0.000 0.858 215 S HN 0.349 nan 8.310 nan 0.000 0.452 216 F N 2.967 123.001 119.950 0.141 0.000 2.558 216 F HA 0.395 4.921 4.527 -0.001 0.000 0.298 216 F C 2.422 178.154 175.800 -0.113 0.000 1.119 216 F CA 0.528 58.419 58.000 -0.183 0.000 1.451 216 F CB -0.641 38.204 39.000 -0.258 0.000 1.091 216 F HN 0.337 nan 8.300 nan 0.000 0.563 217 A N -0.047 122.942 122.820 0.282 0.000 1.908 217 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 217 A C 2.040 179.505 177.584 -0.198 0.000 1.181 217 A CA 1.651 53.658 52.037 -0.051 0.000 0.627 217 A CB -1.264 17.761 19.000 0.042 0.000 0.818 217 A HN 0.313 nan 8.150 nan 0.000 0.445 218 F N 0.010 119.934 119.950 -0.043 0.000 2.146 218 F HA -0.051 4.474 4.527 -0.003 0.000 0.298 218 F C 2.788 178.514 175.800 -0.123 0.000 1.096 218 F CA 1.058 59.018 58.000 -0.066 0.000 1.275 218 F CB -0.502 38.490 39.000 -0.014 0.000 1.008 218 F HN 0.249 nan 8.300 nan 0.000 0.480 219 A N -0.379 122.437 122.820 -0.007 0.000 2.019 219 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 219 A C 2.185 179.747 177.584 -0.036 0.000 1.164 219 A CA 1.460 53.398 52.037 -0.165 0.000 0.644 219 A CB -0.493 18.074 19.000 -0.722 0.000 0.805 219 A HN 0.257 nan 8.150 nan 0.000 0.449 220 E N 0.170 120.298 120.200 -0.121 0.000 2.077 220 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 220 E C 1.641 178.185 176.600 -0.092 0.000 0.989 220 E CA 0.879 57.215 56.400 -0.107 0.000 0.800 220 E CB -0.218 29.151 29.700 -0.552 0.000 0.746 220 E HN 0.628 nan 8.360 nan 0.000 0.452 221 R N 0.885 121.312 120.500 -0.123 0.000 2.346 221 R HA 0.051 4.390 4.340 -0.001 0.000 0.225 221 R C -0.107 176.177 176.300 -0.028 0.000 0.987 221 R CA 0.056 56.100 56.100 -0.094 0.000 1.106 221 R CB -0.104 30.116 30.300 -0.134 0.000 1.090 221 R HN 0.160 nan 8.270 nan 0.000 0.502 222 E N 0.281 120.492 120.200 0.017 0.000 2.586 222 E HA -0.231 4.118 4.350 -0.001 0.000 0.259 222 E C -0.712 175.907 176.600 0.031 0.000 1.107 222 E CA 0.452 56.879 56.400 0.045 0.000 0.754 222 E CB -1.365 28.352 29.700 0.029 0.000 1.335 222 E HN 0.385 nan 8.360 nan 0.000 0.411 223 L N -0.018 121.227 121.223 0.038 0.000 2.333 223 L HA 0.439 4.778 4.340 -0.001 0.000 0.269 223 L C 0.659 177.541 176.870 0.020 0.000 1.010 223 L CA -1.372 53.490 54.840 0.037 0.000 0.818 223 L CB 1.175 43.290 42.059 0.094 0.000 1.306 223 L HN 0.049 nan 8.230 nan 0.000 0.430 224 M N 0.757 120.311 119.600 -0.077 0.000 2.249 224 M HA -0.197 4.282 4.480 -0.001 0.000 0.198 224 M C 0.784 177.061 176.300 -0.038 0.000 0.394 224 M CA 0.703 55.910 55.300 -0.155 0.000 0.427 224 M CB -2.032 30.343 32.600 -0.376 0.000 1.307 224 M HN 0.704 nan 8.290 nan 0.000 0.924 225 E N -0.739 119.463 120.200 0.003 0.000 2.427 225 E HA 0.050 4.399 4.350 -0.001 0.000 0.196 225 E C 1.948 178.584 176.600 0.060 0.000 1.028 225 E CA 0.841 57.273 56.400 0.054 0.000 0.864 225 E CB 0.173 29.921 29.700 0.081 0.000 0.813 225 E HN 0.819 nan 8.360 nan 0.000 0.514 226 G N 1.679 110.498 108.800 0.033 0.000 2.396 226 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.214 226 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.214 226 G C 1.457 176.391 174.900 0.056 0.000 1.166 226 G CA 0.366 45.493 45.100 0.045 0.000 0.793 226 G HN 0.184 nan 8.290 nan 0.000 0.533 227 N N 1.634 120.364 118.700 0.051 0.000 2.120 227 N HA -0.116 4.623 4.740 -0.001 0.000 0.188 227 N C 2.481 178.010 175.510 0.032 0.000 1.024 227 N CA 1.535 54.631 53.050 0.077 0.000 0.852 227 N CB -0.279 38.308 38.487 0.166 0.000 1.003 227 N HN 0.206 nan 8.380 nan 0.000 0.424 228 A N 1.338 124.177 122.820 0.031 0.000 1.908 228 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 228 A C 2.242 179.939 177.584 0.188 0.000 1.181 228 A CA 1.712 53.794 52.037 0.075 0.000 0.627 228 A CB -0.645 18.367 19.000 0.021 0.000 0.818 228 A HN 0.499 nan 8.150 nan 0.000 0.445 229 K N -0.388 120.086 120.400 0.123 0.000 2.057 229 K HA -0.080 4.240 4.320 -0.001 0.000 0.207 229 K C 1.798 178.353 176.600 -0.076 0.000 1.049 229 K CA 1.614 57.939 56.287 0.064 0.000 0.931 229 K CB -0.289 32.239 32.500 0.047 0.000 0.714 229 K HN 0.498 nan 8.250 nan 0.000 0.440 230 I N 0.811 121.335 120.570 -0.077 0.000 2.286 230 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 230 I C 2.027 177.973 176.117 -0.286 0.000 1.104 230 I CA 1.029 62.212 61.300 -0.196 0.000 1.397 230 I CB -0.045 37.965 38.000 0.016 0.000 1.072 230 I HN 0.186 nan 8.210 nan 0.000 0.417 231 I N 0.243 120.718 120.570 -0.157 0.000 3.001 231 I HA -0.203 3.966 4.170 -0.001 0.000 0.268 231 I C 2.585 178.555 176.117 -0.246 0.000 1.267 231 I CA 0.627 61.784 61.300 -0.239 0.000 1.472 231 I CB -0.406 37.403 38.000 -0.318 0.000 1.089 231 I HN 0.233 nan 8.210 nan 0.000 0.468 232 R N 1.310 121.768 120.500 -0.070 0.000 2.093 232 R HA -0.079 4.260 4.340 -0.001 0.000 0.224 232 R C 2.252 178.367 176.300 -0.309 0.000 1.101 232 R CA 1.076 57.156 56.100 -0.032 0.000 0.979 232 R CB -0.013 30.307 30.300 0.032 0.000 0.877 232 R HN 0.325 nan 8.270 nan 0.000 0.441 233 L N 0.460 121.362 121.223 -0.536 0.000 2.093 233 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 233 L C 2.373 178.896 176.870 -0.579 0.000 1.085 233 L CA 1.012 55.352 54.840 -0.834 0.000 0.755 233 L CB -0.223 40.761 42.059 -1.793 0.000 0.904 233 L HN 0.206 nan 8.230 nan 0.000 0.435 234 I N -0.262 119.987 120.570 -0.536 0.000 2.252 234 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 234 I C 2.773 178.675 176.117 -0.358 0.000 1.102 234 I CA 1.088 62.086 61.300 -0.502 0.000 1.385 234 I CB -0.441 37.222 38.000 -0.561 0.000 1.064 234 I HN 0.188 nan 8.210 nan 0.000 0.414 235 A N 0.752 123.260 122.820 -0.519 0.000 1.933 235 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 235 A C 2.433 179.943 177.584 -0.124 0.000 1.175 235 A CA 1.640 53.380 52.037 -0.495 0.000 0.628 235 A CB -0.646 17.899 19.000 -0.758 0.000 0.814 235 A HN 0.336 nan 8.150 nan 0.000 0.444 236 R N -0.360 120.059 120.500 -0.136 0.000 2.091 236 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 236 R C 1.377 177.760 176.300 0.139 0.000 1.136 236 R CA 1.914 57.995 56.100 -0.031 0.000 0.959 236 R CB -0.290 29.880 30.300 -0.216 0.000 0.856 236 R HN 0.492 nan 8.270 nan 0.000 0.437 237 D N 0.330 120.806 120.400 0.126 0.000 2.097 237 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 237 D C 1.746 177.872 176.300 -0.291 0.000 0.984 237 D CA 0.983 55.043 54.000 0.100 0.000 0.826 237 D CB -0.181 40.791 40.800 0.288 0.000 0.973 237 D HN 0.253 nan 8.370 nan 0.000 0.460 238 E N 0.919 121.028 120.200 -0.152 0.000 2.267 238 E HA -0.118 4.231 4.350 -0.001 0.000 0.197 238 E C 1.939 178.639 176.600 0.168 0.000 0.998 238 E CA 0.516 56.892 56.400 -0.040 0.000 0.830 238 E CB -0.166 29.621 29.700 0.145 0.000 0.751 238 E HN 0.228 nan 8.360 nan 0.000 0.491 239 A N 1.145 124.084 122.820 0.198 0.000 1.897 239 A HA -0.064 4.256 4.320 -0.001 0.000 0.215 239 A C 2.347 180.036 177.584 0.174 0.000 1.181 239 A CA 0.642 52.830 52.037 0.251 0.000 0.620 239 A CB -0.536 18.613 19.000 0.248 0.000 0.821 239 A HN 0.159 nan 8.150 nan 0.000 0.443 240 L N -1.139 120.175 121.223 0.151 0.000 2.017 240 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 240 L C 2.595 179.616 176.870 0.251 0.000 1.073 240 L CA 1.836 56.776 54.840 0.167 0.000 0.745 240 L CB -0.891 41.317 42.059 0.249 0.000 0.894 240 L HN 0.585 nan 8.230 nan 0.000 0.432 241 H N -0.173 118.987 119.070 0.149 0.000 2.319 241 H HA -0.212 4.343 4.556 -0.002 0.000 0.299 241 H C 2.199 177.470 175.328 -0.095 0.000 1.092 241 H CA 1.446 57.418 56.048 -0.125 0.000 1.302 241 H CB -0.151 29.508 29.762 -0.172 0.000 1.373 241 H HN 0.295 nan 8.280 nan 0.000 0.497 242 L N -0.414 120.920 121.223 0.185 0.000 2.201 242 L HA -0.032 4.307 4.340 -0.001 0.000 0.212 242 L C 2.020 178.947 176.870 0.095 0.000 1.105 242 L CA 1.588 56.512 54.840 0.140 0.000 0.775 242 L CB -0.962 41.194 42.059 0.163 0.000 0.913 242 L HN -0.008 nan 8.230 nan 0.000 0.440 243 T N 0.385 114.996 114.554 0.096 0.000 2.821 243 T HA -0.011 4.338 4.350 -0.001 0.000 0.267 243 T C 1.831 176.597 174.700 0.111 0.000 1.046 243 T CA 1.363 63.518 62.100 0.090 0.000 1.139 243 T CB -0.765 68.131 68.868 0.046 0.000 0.871 243 T HN 0.636 nan 8.240 nan 0.000 0.454 244 G N 1.745 110.582 108.800 0.062 0.000 2.404 244 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.215 244 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.215 244 G C 1.882 176.910 174.900 0.213 0.000 1.174 244 G CA 1.579 46.751 45.100 0.119 0.000 0.780 244 G HN 0.590 nan 8.290 nan 0.000 0.537 245 T N -0.893 113.727 114.554 0.109 0.000 2.746 245 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 245 T C 2.242 177.017 174.700 0.124 0.000 1.039 245 T CA 1.636 63.819 62.100 0.139 0.000 1.142 245 T CB -0.417 68.516 68.868 0.108 0.000 0.866 245 T HN 0.375 nan 8.240 nan 0.000 0.444 246 Q N -0.069 119.780 119.800 0.083 0.000 2.096 246 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 246 Q C 2.483 178.470 176.000 -0.022 0.000 0.982 246 Q CA 1.557 57.369 55.803 0.014 0.000 0.850 246 Q CB -0.272 28.444 28.738 -0.036 0.000 0.901 246 Q HN 0.710 nan 8.270 nan 0.000 0.422 247 H N -0.259 118.797 119.070 -0.024 0.000 2.389 247 H HA -0.030 4.525 4.556 -0.001 0.000 0.299 247 H C 2.101 177.429 175.328 0.000 0.000 1.081 247 H CA 1.189 57.189 56.048 -0.080 0.000 1.345 247 H CB 0.086 29.697 29.762 -0.250 0.000 1.393 247 H HN 0.289 nan 8.280 nan 0.000 0.520 248 M N 0.139 119.893 119.600 0.257 0.000 2.059 248 M HA -0.175 4.304 4.480 -0.001 0.000 0.259 248 M C 2.560 178.982 176.300 0.203 0.000 1.072 248 M CA 1.454 56.934 55.300 0.300 0.000 1.117 248 M CB -0.365 32.472 32.600 0.394 0.000 1.320 248 M HN 0.128 nan 8.290 nan 0.000 0.408 249 L N 0.135 121.439 121.223 0.135 0.000 2.012 249 L HA -0.270 4.069 4.340 -0.001 0.000 0.210 249 L C 2.057 179.007 176.870 0.134 0.000 1.073 249 L CA 1.100 55.995 54.840 0.093 0.000 0.748 249 L CB -0.958 41.094 42.059 -0.011 0.000 0.891 249 L HN 0.387 nan 8.230 nan 0.000 0.431 250 N N -0.236 118.499 118.700 0.058 0.000 2.512 250 N HA -0.060 4.679 4.740 -0.001 0.000 0.183 250 N C 1.810 177.344 175.510 0.041 0.000 1.073 250 N CA 0.864 53.931 53.050 0.028 0.000 0.911 250 N CB 0.034 38.482 38.487 -0.065 0.000 0.964 250 N HN 0.366 nan 8.380 nan 0.000 0.447 251 L N -0.066 121.188 121.223 0.051 0.000 2.307 251 L HA 0.100 4.439 4.340 -0.001 0.000 0.211 251 L C 1.957 178.891 176.870 0.106 0.000 1.099 251 L CA 0.321 55.178 54.840 0.028 0.000 0.816 251 L CB -0.004 41.985 42.059 -0.116 0.000 0.952 251 L HN 0.080 nan 8.230 nan 0.000 0.455 252 L N -0.172 121.156 121.223 0.176 0.000 2.068 252 L HA -0.125 4.215 4.340 -0.001 0.000 0.204 252 L C 2.719 179.694 176.870 0.174 0.000 1.076 252 L CA 1.050 56.029 54.840 0.232 0.000 0.753 252 L CB -0.448 41.833 42.059 0.371 0.000 0.910 252 L HN 0.319 nan 8.230 nan 0.000 0.439 253 R N -0.047 120.567 120.500 0.189 0.000 2.235 253 R HA -0.057 4.282 4.340 -0.001 0.000 0.213 253 R C 1.924 178.266 176.300 0.070 0.000 1.059 253 R CA 1.241 57.408 56.100 0.111 0.000 0.997 253 R CB -0.581 29.810 30.300 0.151 0.000 0.884 253 R HN 0.322 nan 8.270 nan 0.000 0.462 254 S N -0.051 115.696 115.700 0.077 0.000 2.631 254 S HA 0.160 4.629 4.470 -0.001 0.000 0.217 254 S C 1.456 176.096 174.600 0.066 0.000 0.958 254 S CA 0.093 58.330 58.200 0.060 0.000 0.920 254 S CB 0.163 63.397 63.200 0.058 0.000 0.776 254 S HN 0.608 nan 8.310 nan 0.000 0.517 255 G N 0.828 109.673 108.800 0.074 0.000 2.200 255 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.268 255 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.268 255 G C 1.041 176.001 174.900 0.099 0.000 0.986 255 G CA 0.372 45.518 45.100 0.077 0.000 0.677 255 G HN 1.206 nan 8.290 nan 0.000 0.532 256 A N -0.370 122.521 122.820 0.118 0.000 1.929 256 A HA 0.187 4.506 4.320 -0.001 0.000 0.216 256 A C 1.930 179.638 177.584 0.207 0.000 1.176 256 A CA 2.288 54.416 52.037 0.152 0.000 0.628 256 A CB -0.228 18.874 19.000 0.169 0.000 0.816 256 A HN 0.571 nan 8.150 nan 0.000 0.444 257 D N -1.137 119.399 120.400 0.226 0.000 2.202 257 D HA 0.006 4.645 4.640 -0.001 0.000 0.214 257 D C -0.180 176.248 176.300 0.214 0.000 0.967 257 D CA 1.130 55.300 54.000 0.283 0.000 0.871 257 D CB 0.192 41.163 40.800 0.286 0.000 1.020 257 D HN 0.296 nan 8.370 nan 0.000 0.474 258 D N -1.674 118.837 120.400 0.184 0.000 2.470 258 D HA 0.233 4.872 4.640 -0.001 0.000 0.233 258 D C -2.228 174.139 176.300 0.112 0.000 1.372 258 D CA -1.684 52.410 54.000 0.156 0.000 0.994 258 D CB 1.852 42.770 40.800 0.197 0.000 1.377 258 D HN -0.192 nan 8.370 nan 0.000 0.586 259 P HA -0.208 nan 4.420 nan 0.000 0.216 259 P C 1.084 178.403 177.300 0.031 0.000 1.157 259 P CA 1.146 64.278 63.100 0.053 0.000 0.880 259 P CB 0.259 31.986 31.700 0.045 0.000 0.791 260 E N -1.400 118.818 120.200 0.031 0.000 2.171 260 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 260 E C 1.772 178.361 176.600 -0.018 0.000 0.997 260 E CA 1.169 57.570 56.400 0.002 0.000 0.810 260 E CB -0.259 29.440 29.700 -0.001 0.000 0.738 260 E HN 0.055 nan 8.360 nan 0.000 0.467 261 M N 0.227 119.837 119.600 0.016 0.000 2.064 261 M HA -0.081 4.398 4.480 -0.001 0.000 0.260 261 M C 2.501 178.752 176.300 -0.081 0.000 1.073 261 M CA 1.517 56.813 55.300 -0.006 0.000 1.124 261 M CB -1.289 31.375 32.600 0.105 0.000 1.326 261 M HN 0.222 nan 8.290 nan 0.000 0.410 262 A N -0.179 122.628 122.820 -0.022 0.000 1.927 262 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 262 A C 2.118 179.658 177.584 -0.073 0.000 1.185 262 A CA 2.366 54.382 52.037 -0.035 0.000 0.639 262 A CB -0.958 18.049 19.000 0.011 0.000 0.820 262 A HN 0.634 nan 8.150 nan 0.000 0.451 263 E N -0.426 119.738 120.200 -0.059 0.000 2.051 263 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 263 E C 1.790 178.330 176.600 -0.100 0.000 0.991 263 E CA 1.322 57.685 56.400 -0.061 0.000 0.799 263 E CB -0.221 29.454 29.700 -0.042 0.000 0.748 263 E HN 0.692 nan 8.360 nan 0.000 0.449 264 I N 0.651 121.141 120.570 -0.134 0.000 2.756 264 I HA -0.200 3.969 4.170 -0.001 0.000 0.262 264 I C 2.271 178.207 176.117 -0.301 0.000 1.225 264 I CA 0.616 61.808 61.300 -0.179 0.000 1.472 264 I CB -0.196 37.697 38.000 -0.179 0.000 1.094 264 I HN 0.167 nan 8.210 nan 0.000 0.454 265 A N 0.518 123.115 122.820 -0.372 0.000 1.903 265 A HA -0.152 4.167 4.320 -0.001 0.000 0.213 265 A C 2.253 179.725 177.584 -0.187 0.000 1.185 265 A CA 1.260 52.998 52.037 -0.499 0.000 0.628 265 A CB -0.295 18.454 19.000 -0.419 0.000 0.830 265 A HN 0.308 nan 8.150 nan 0.000 0.446 266 E N 0.564 120.697 120.200 -0.113 0.000 2.072 266 E HA -0.134 4.215 4.350 -0.001 0.000 0.190 266 E C 1.832 178.405 176.600 -0.046 0.000 0.982 266 E CA 1.674 58.043 56.400 -0.052 0.000 0.803 266 E CB -0.282 29.395 29.700 -0.039 0.000 0.755 266 E HN 0.685 nan 8.360 nan 0.000 0.453 267 E N -0.903 119.260 120.200 -0.062 0.000 2.077 267 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 267 E C 0.517 177.098 176.600 -0.032 0.000 0.989 267 E CA 1.139 57.511 56.400 -0.046 0.000 0.800 267 E CB -0.048 29.621 29.700 -0.053 0.000 0.746 267 E HN 0.213 nan 8.360 nan 0.000 0.452 268 C N 1.804 121.077 119.300 -0.045 0.000 2.874 268 C HA 0.212 4.671 4.460 -0.001 0.000 0.523 268 C C 1.500 176.526 174.990 0.060 0.000 1.234 268 C CA -0.748 58.273 59.018 0.006 0.000 1.485 268 C CB -1.128 26.614 27.740 0.002 0.000 1.916 268 C HN 0.261 nan 8.230 nan 0.000 0.630 269 K N 1.047 121.476 120.400 0.049 0.000 2.128 269 K HA 0.006 4.326 4.320 -0.001 0.000 0.202 269 K C 2.015 178.684 176.600 0.116 0.000 1.050 269 K CA 1.368 57.704 56.287 0.082 0.000 0.966 269 K CB 0.004 32.522 32.500 0.031 0.000 0.759 269 K HN 0.566 nan 8.250 nan 0.000 0.454 270 Q N 0.174 120.016 119.800 0.069 0.000 2.167 270 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 270 Q C 1.779 177.869 176.000 0.151 0.000 0.970 270 Q CA 1.403 57.251 55.803 0.074 0.000 0.855 270 Q CB 0.004 28.753 28.738 0.018 0.000 0.911 270 Q HN 0.411 nan 8.270 nan 0.000 0.438 271 E N 0.306 120.586 120.200 0.134 0.000 2.015 271 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 271 E C 2.219 178.928 176.600 0.182 0.000 0.991 271 E CA 1.318 57.804 56.400 0.144 0.000 0.802 271 E CB -0.121 29.655 29.700 0.127 0.000 0.759 271 E HN 0.343 nan 8.360 nan 0.000 0.447 272 C N 0.465 119.891 119.300 0.210 0.000 2.398 272 C HA -0.186 4.273 4.460 -0.001 0.000 0.279 272 C C 2.515 177.679 174.990 0.290 0.000 1.250 272 C CA 0.677 59.837 59.018 0.237 0.000 1.786 272 C CB -1.056 26.867 27.740 0.305 0.000 2.018 272 C HN 0.464 nan 8.230 nan 0.000 0.494 273 Y N 1.686 122.072 120.300 0.144 0.000 2.243 273 Y HA -0.053 4.496 4.550 -0.001 0.000 0.293 273 Y C 2.109 178.076 175.900 0.112 0.000 1.124 273 Y CA 1.668 59.836 58.100 0.114 0.000 1.159 273 Y CB -0.310 38.173 38.460 0.038 0.000 1.008 273 Y HN 0.308 nan 8.280 nan 0.000 0.527 274 D N 0.252 120.834 120.400 0.303 0.000 2.363 274 D HA -0.097 4.543 4.640 -0.001 0.000 0.220 274 D C 2.082 178.447 176.300 0.109 0.000 0.994 274 D CA 0.536 54.654 54.000 0.196 0.000 0.890 274 D CB 0.040 40.941 40.800 0.169 0.000 0.906 274 D HN 0.439 nan 8.370 nan 0.000 0.530 275 L N -0.628 120.653 121.223 0.097 0.000 2.072 275 L HA -0.101 4.238 4.340 -0.001 0.000 0.205 275 L C 2.028 178.838 176.870 -0.100 0.000 1.079 275 L CA 0.930 55.768 54.840 -0.003 0.000 0.752 275 L CB -0.121 41.897 42.059 -0.068 0.000 0.906 275 L HN -0.177 nan 8.230 nan 0.000 0.436 276 F N -0.654 119.233 119.950 -0.105 0.000 2.113 276 F HA -0.173 4.353 4.527 -0.002 0.000 0.297 276 F C 2.380 178.120 175.800 -0.100 0.000 1.103 276 F CA 1.705 59.627 58.000 -0.131 0.000 1.248 276 F CB -0.576 38.290 39.000 -0.224 0.000 0.999 276 F HN -0.194 nan 8.300 nan 0.000 0.475 277 V N -0.109 119.835 119.914 0.050 0.000 2.380 277 V HA -0.369 3.750 4.120 -0.001 0.000 0.251 277 V C 2.291 178.431 176.094 0.076 0.000 1.063 277 V CA 2.260 64.570 62.300 0.017 0.000 1.055 277 V CB -0.753 31.061 31.823 -0.015 0.000 0.657 277 V HN 0.348 nan 8.190 nan 0.000 0.455 278 Q N 0.091 119.923 119.800 0.053 0.000 2.079 278 Q HA -0.118 4.222 4.340 -0.001 0.000 0.200 278 Q C 2.139 178.161 176.000 0.036 0.000 0.974 278 Q CA 2.043 57.874 55.803 0.047 0.000 0.840 278 Q CB -0.441 28.319 28.738 0.037 0.000 0.898 278 Q HN 0.602 nan 8.270 nan 0.000 0.430 279 A N 0.533 123.354 122.820 0.001 0.000 1.858 279 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 279 A C 2.347 179.965 177.584 0.057 0.000 1.190 279 A CA 1.840 53.869 52.037 -0.014 0.000 0.617 279 A CB -1.396 17.537 19.000 -0.111 0.000 0.827 279 A HN 0.548 nan 8.150 nan 0.000 0.443 280 A N -0.903 121.993 122.820 0.127 0.000 1.892 280 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 280 A C 2.169 179.848 177.584 0.159 0.000 1.188 280 A CA 2.379 54.528 52.037 0.187 0.000 0.631 280 A CB -0.637 18.588 19.000 0.376 0.000 0.822 280 A HN 0.561 nan 8.150 nan 0.000 0.447 281 Q N -0.414 119.484 119.800 0.163 0.000 2.135 281 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 281 Q C 2.082 178.139 176.000 0.095 0.000 0.981 281 Q CA 2.259 58.143 55.803 0.134 0.000 0.856 281 Q CB -0.406 28.405 28.738 0.121 0.000 0.902 281 Q HN 0.760 nan 8.270 nan 0.000 0.425 282 Q N -0.893 118.947 119.800 0.067 0.000 2.167 282 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 282 Q C 1.570 177.596 176.000 0.044 0.000 0.970 282 Q CA 1.106 56.928 55.803 0.031 0.000 0.855 282 Q CB 0.204 28.933 28.738 -0.014 0.000 0.911 282 Q HN 0.366 nan 8.270 nan 0.000 0.438 283 E N 0.479 120.722 120.200 0.071 0.000 2.152 283 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 283 E C 1.658 178.369 176.600 0.186 0.000 0.983 283 E CA 0.865 57.340 56.400 0.124 0.000 0.818 283 E CB 0.084 29.858 29.700 0.123 0.000 0.758 283 E HN 0.301 nan 8.360 nan 0.000 0.467 284 K N 0.757 121.239 120.400 0.136 0.000 2.026 284 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 284 K C 1.747 178.434 176.600 0.144 0.000 1.048 284 K CA 1.497 57.860 56.287 0.127 0.000 0.929 284 K CB -0.098 32.458 32.500 0.093 0.000 0.713 284 K HN -0.008 nan 8.250 nan 0.000 0.439 285 D N 0.235 120.719 120.400 0.140 0.000 2.149 285 D HA -0.210 4.429 4.640 -0.001 0.000 0.198 285 D C 1.314 177.739 176.300 0.208 0.000 0.990 285 D CA 0.718 54.804 54.000 0.142 0.000 0.839 285 D CB -0.301 40.565 40.800 0.110 0.000 0.948 285 D HN 0.375 nan 8.370 nan 0.000 0.460 286 W N 1.561 122.834 121.300 -0.045 0.000 2.342 286 W HA -0.272 4.387 4.660 -0.001 0.000 0.297 286 W C 2.093 178.591 176.519 -0.034 0.000 1.213 286 W CA 1.229 58.519 57.345 -0.092 0.000 1.251 286 W CB 0.054 29.386 29.460 -0.213 0.000 1.136 286 W HN 0.024 nan 8.180 nan 0.000 0.526 287 A N 0.649 123.474 122.820 0.008 0.000 1.933 287 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 287 A C 1.389 178.945 177.584 -0.048 0.000 1.175 287 A CA 2.249 54.225 52.037 -0.101 0.000 0.628 287 A CB -1.082 18.005 19.000 0.144 0.000 0.814 287 A HN 0.321 nan 8.150 nan 0.000 0.444 288 D N -2.188 118.253 120.400 0.068 0.000 2.218 288 D HA -0.139 4.500 4.640 -0.001 0.000 0.204 288 D C 1.551 177.888 176.300 0.062 0.000 0.976 288 D CA 1.324 55.385 54.000 0.101 0.000 0.853 288 D CB -0.230 40.640 40.800 0.117 0.000 0.939 288 D HN 0.632 nan 8.370 nan 0.000 0.481 289 Y N 0.334 120.553 120.300 -0.135 0.000 2.314 289 Y HA 0.015 4.562 4.550 -0.005 0.000 0.294 289 Y C 1.606 177.367 175.900 -0.231 0.000 1.119 289 Y CA 0.704 58.718 58.100 -0.143 0.000 1.179 289 Y CB -0.122 38.269 38.460 -0.115 0.000 1.025 289 Y HN -0.128 nan 8.280 nan 0.000 0.541 290 L N -0.742 120.073 121.223 -0.680 0.000 2.201 290 L HA -0.102 4.237 4.340 -0.001 0.000 0.212 290 L C 0.001 176.443 176.870 -0.714 0.000 1.105 290 L CA 1.380 55.683 54.840 -0.896 0.000 0.775 290 L CB -0.739 40.505 42.059 -1.357 0.000 0.913 290 L HN 0.084 nan 8.230 nan 0.000 0.440 291 F N -0.795 119.082 119.950 -0.121 0.000 2.471 291 F HA 0.333 4.856 4.527 -0.005 0.000 0.318 291 F C 1.311 177.047 175.800 -0.106 0.000 1.308 291 F CA -0.708 57.245 58.000 -0.079 0.000 1.162 291 F CB -0.165 38.807 39.000 -0.046 0.000 1.383 291 F HN -0.029 nan 8.300 nan 0.000 0.552 292 R N -1.660 118.794 120.500 -0.076 0.000 2.335 292 R HA 0.271 4.610 4.340 -0.001 0.000 0.210 292 R C -0.592 175.641 176.300 -0.111 0.000 0.892 292 R CA 0.290 56.333 56.100 -0.096 0.000 1.048 292 R CB 0.266 30.464 30.300 -0.170 0.000 1.067 292 R HN 0.058 nan 8.270 nan 0.000 0.524 293 D N 1.064 121.391 120.400 -0.123 0.000 2.720 293 D HA 0.242 4.881 4.640 -0.001 0.000 0.285 293 D C -0.074 176.150 176.300 -0.126 0.000 1.359 293 D CA 0.492 54.422 54.000 -0.117 0.000 0.818 293 D CB 1.162 41.882 40.800 -0.133 0.000 1.108 293 D HN 0.429 nan 8.370 nan 0.000 0.474 294 G N 0.990 109.757 108.800 -0.056 0.000 2.712 294 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.686 294 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.686 294 G C 0.194 175.196 174.900 0.169 0.000 1.181 294 G CA -0.334 44.705 45.100 -0.101 0.000 0.762 294 G HN 0.219 nan 8.290 nan 0.000 0.641 295 S N 0.893 116.622 115.700 0.048 0.000 2.495 295 S HA 0.901 5.370 4.470 -0.001 0.000 0.273 295 S C 0.678 175.352 174.600 0.124 0.000 1.156 295 S CA 0.396 58.602 58.200 0.009 0.000 1.032 295 S CB 1.150 64.058 63.200 -0.486 0.000 1.160 295 S HN 2.045 nan 8.310 nan 0.000 0.489 296 M N -1.562 118.020 119.600 -0.030 0.000 3.079 296 M HA 0.626 5.105 4.480 -0.001 0.000 0.277 296 M C -1.830 174.398 176.300 -0.119 0.000 1.317 296 M CA -1.069 54.204 55.300 -0.045 0.000 0.793 296 M CB 0.607 33.133 32.600 -0.125 0.000 1.690 296 M HN 0.345 nan 8.290 nan 0.000 0.451 297 I N 2.060 122.549 120.570 -0.135 0.000 2.517 297 I HA 0.437 4.606 4.170 -0.001 0.000 0.285 297 I C 1.253 177.275 176.117 -0.158 0.000 1.106 297 I CA 1.431 62.651 61.300 -0.134 0.000 1.402 297 I CB 0.125 38.048 38.000 -0.129 0.000 1.399 297 I HN 0.981 nan 8.210 nan 0.000 0.535 298 G N 4.592 113.325 108.800 -0.112 0.000 2.176 298 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.253 298 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.253 298 G C -0.322 174.590 174.900 0.020 0.000 0.979 298 G CA 0.069 45.131 45.100 -0.063 0.000 0.641 298 G HN 0.614 nan 8.290 nan 0.000 0.530 299 L N 1.041 122.230 121.223 -0.057 0.000 2.562 299 L HA 0.697 5.037 4.340 -0.001 0.000 0.266 299 L C -0.673 175.997 176.870 -0.334 0.000 0.949 299 L CA -0.133 54.685 54.840 -0.038 0.000 0.879 299 L CB 1.496 43.616 42.059 0.103 0.000 1.278 299 L HN 0.583 nan 8.230 nan 0.000 0.404 300 N N 2.262 120.684 118.700 -0.463 0.000 3.316 300 N HA 0.509 5.249 4.740 -0.001 0.000 0.300 300 N C -0.089 175.078 175.510 -0.571 0.000 1.567 300 N CA -0.810 51.671 53.050 -0.949 0.000 0.821 300 N CB 0.830 39.030 38.487 -0.479 0.000 1.748 300 N HN 0.301 nan 8.380 nan 0.000 0.603 301 K N -0.200 119.984 120.400 -0.361 0.000 1.965 301 K HA -0.112 4.207 4.320 -0.001 0.000 0.214 301 K C 0.504 177.129 176.600 0.041 0.000 1.046 301 K CA 2.160 58.476 56.287 0.048 0.000 0.944 301 K CB -0.587 31.962 32.500 0.081 0.000 0.726 301 K HN 0.475 nan 8.250 nan 0.000 0.441 302 D N 0.824 121.219 120.400 -0.007 0.000 2.170 302 D HA -0.201 4.438 4.640 -0.001 0.000 0.193 302 D C 1.819 178.135 176.300 0.028 0.000 1.004 302 D CA 1.110 55.115 54.000 0.009 0.000 0.860 302 D CB -0.102 40.691 40.800 -0.011 0.000 0.931 302 D HN 0.088 nan 8.370 nan 0.000 0.448 303 I N 0.277 120.857 120.570 0.017 0.000 2.090 303 I HA -0.191 3.978 4.170 -0.001 0.000 0.236 303 I C 2.492 178.681 176.117 0.119 0.000 1.064 303 I CA 0.863 62.195 61.300 0.053 0.000 1.324 303 I CB -1.116 36.909 38.000 0.041 0.000 1.044 303 I HN 0.145 nan 8.210 nan 0.000 0.399 304 L N 0.576 121.895 121.223 0.161 0.000 1.956 304 L HA -0.336 4.003 4.340 -0.001 0.000 0.216 304 L C 3.044 180.043 176.870 0.215 0.000 1.073 304 L CA 2.222 57.211 54.840 0.247 0.000 0.762 304 L CB -0.551 41.696 42.059 0.313 0.000 0.889 304 L HN 0.457 nan 8.230 nan 0.000 0.433 305 C N 0.081 119.472 119.300 0.152 0.000 2.385 305 C HA -0.300 4.159 4.460 -0.001 0.000 0.275 305 C C 2.848 177.852 174.990 0.024 0.000 1.199 305 C CA 2.077 61.144 59.018 0.081 0.000 1.782 305 C CB -1.096 26.681 27.740 0.062 0.000 2.068 305 C HN 0.787 nan 8.230 nan 0.000 0.471 306 Q N -1.966 117.868 119.800 0.057 0.000 2.167 306 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 306 Q C 2.075 178.142 176.000 0.111 0.000 0.970 306 Q CA 1.732 57.559 55.803 0.041 0.000 0.855 306 Q CB -0.419 28.351 28.738 0.053 0.000 0.911 306 Q HN 0.869 nan 8.270 nan 0.000 0.438 307 Y N 0.026 120.350 120.300 0.041 0.000 2.200 307 Y HA -0.166 4.383 4.550 -0.002 0.000 0.290 307 Y C 1.934 177.904 175.900 0.116 0.000 1.137 307 Y CA 1.068 59.228 58.100 0.101 0.000 1.163 307 Y CB -0.377 38.141 38.460 0.096 0.000 0.988 307 Y HN -0.072 nan 8.280 nan 0.000 0.518 308 V N 0.580 120.490 119.914 -0.007 0.000 2.324 308 V HA -0.338 3.782 4.120 -0.001 0.000 0.250 308 V C 2.218 178.187 176.094 -0.209 0.000 1.060 308 V CA 2.435 64.673 62.300 -0.104 0.000 1.042 308 V CB -0.550 31.258 31.823 -0.024 0.000 0.650 308 V HN 0.424 nan 8.190 nan 0.000 0.450 309 E N -1.215 118.778 120.200 -0.345 0.000 2.047 309 E HA -0.230 4.119 4.350 -0.001 0.000 0.191 309 E C 2.126 178.622 176.600 -0.173 0.000 0.987 309 E CA 1.570 57.584 56.400 -0.643 0.000 0.799 309 E CB -0.288 28.881 29.700 -0.885 0.000 0.752 309 E HN 0.734 nan 8.360 nan 0.000 0.449 310 Y N 1.607 121.802 120.300 -0.175 0.000 2.097 310 Y HA -0.276 4.273 4.550 -0.002 0.000 0.282 310 Y C 2.106 177.926 175.900 -0.133 0.000 1.152 310 Y CA 1.415 59.461 58.100 -0.090 0.000 1.136 310 Y CB -0.238 38.203 38.460 -0.031 0.000 0.975 310 Y HN -0.016 nan 8.280 nan 0.000 0.498 311 I N 0.124 120.484 120.570 -0.350 0.000 2.163 311 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 311 I C 2.252 178.206 176.117 -0.270 0.000 1.085 311 I CA 2.148 63.189 61.300 -0.431 0.000 1.347 311 I CB -1.533 36.158 38.000 -0.514 0.000 1.044 311 I HN 0.321 nan 8.210 nan 0.000 0.408 312 T N 1.104 115.585 114.554 -0.121 0.000 2.720 312 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 312 T C 1.690 176.349 174.700 -0.069 0.000 1.037 312 T CA 1.629 63.741 62.100 0.020 0.000 1.144 312 T CB -0.309 68.724 68.868 0.275 0.000 0.864 312 T HN 0.248 nan 8.240 nan 0.000 0.444 313 N N 0.759 119.427 118.700 -0.055 0.000 2.166 313 N HA -0.015 4.724 4.740 -0.001 0.000 0.186 313 N C 1.704 177.083 175.510 -0.218 0.000 1.019 313 N CA 0.671 53.656 53.050 -0.109 0.000 0.856 313 N CB -0.333 38.125 38.487 -0.048 0.000 0.993 313 N HN 0.261 nan 8.380 nan 0.000 0.426 314 I N 0.858 121.242 120.570 -0.310 0.000 2.142 314 I HA -0.179 3.990 4.170 -0.001 0.000 0.240 314 I C 1.975 177.953 176.117 -0.231 0.000 1.078 314 I CA 1.114 62.234 61.300 -0.299 0.000 1.343 314 I CB -0.883 36.888 38.000 -0.382 0.000 1.046 314 I HN 0.137 nan 8.210 nan 0.000 0.405 315 R N 0.539 120.904 120.500 -0.225 0.000 2.081 315 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 315 R C 2.155 178.272 176.300 -0.305 0.000 1.131 315 R CA 1.274 57.258 56.100 -0.192 0.000 0.960 315 R CB -0.871 29.383 30.300 -0.077 0.000 0.856 315 R HN 0.414 nan 8.270 nan 0.000 0.436 316 M N 0.329 119.655 119.600 -0.457 0.000 2.319 316 M HA -0.091 4.388 4.480 -0.001 0.000 0.265 316 M C 2.318 178.427 176.300 -0.318 0.000 1.068 316 M CA 1.210 56.157 55.300 -0.588 0.000 1.118 316 M CB -0.165 32.013 32.600 -0.703 0.000 1.395 316 M HN 0.151 nan 8.290 nan 0.000 0.435 317 Q N 0.532 120.192 119.800 -0.233 0.000 2.020 317 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 317 Q C 2.100 178.019 176.000 -0.133 0.000 0.982 317 Q CA 1.830 57.541 55.803 -0.153 0.000 0.838 317 Q CB -0.123 28.534 28.738 -0.134 0.000 0.899 317 Q HN 0.557 nan 8.270 nan 0.000 0.423 318 A N 0.072 122.807 122.820 -0.142 0.000 2.139 318 A HA -0.127 4.192 4.320 -0.001 0.000 0.221 318 A C 1.552 179.070 177.584 -0.110 0.000 1.159 318 A CA 1.579 53.545 52.037 -0.119 0.000 0.662 318 A CB -0.312 18.620 19.000 -0.114 0.000 0.796 318 A HN 0.388 nan 8.150 nan 0.000 0.463 319 V N -4.529 115.312 119.914 -0.122 0.000 2.915 319 V HA 0.606 4.725 4.120 -0.001 0.000 0.364 319 V C 0.706 176.762 176.094 -0.063 0.000 1.354 319 V CA -0.218 62.033 62.300 -0.082 0.000 1.213 319 V CB -0.893 30.891 31.823 -0.065 0.000 1.268 319 V HN 1.401 nan 8.190 nan 0.000 0.557 320 G N 1.593 110.351 108.800 -0.069 0.000 2.274 320 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.251 320 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.251 320 G C -0.690 174.194 174.900 -0.028 0.000 0.836 320 G CA 0.904 45.979 45.100 -0.041 0.000 1.246 320 G HN 0.790 nan 8.290 nan 0.000 0.355 321 L N 1.101 122.292 121.223 -0.053 0.000 2.556 321 L HA 0.353 4.692 4.340 -0.001 0.000 0.257 321 L C -0.420 176.449 176.870 -0.002 0.000 0.955 321 L CA -1.391 53.449 54.840 -0.001 0.000 0.850 321 L CB 1.792 43.793 42.059 -0.096 0.000 1.398 321 L HN 0.207 nan 8.230 nan 0.000 0.412 322 D N 2.745 123.221 120.400 0.126 0.000 2.414 322 D HA 0.192 4.831 4.640 -0.001 0.000 0.242 322 D C -0.021 176.291 176.300 0.020 0.000 1.129 322 D CA -0.019 54.034 54.000 0.088 0.000 0.885 322 D CB 1.382 42.256 40.800 0.123 0.000 1.198 322 D HN 0.290 nan 8.370 nan 0.000 0.437 323 L N 4.442 125.648 121.223 -0.028 0.000 2.597 323 L HA 0.024 4.364 4.340 -0.001 0.000 0.271 323 L C -0.768 176.049 176.870 -0.089 0.000 1.157 323 L CA -1.077 53.722 54.840 -0.068 0.000 0.928 323 L CB 0.024 42.071 42.059 -0.019 0.000 1.216 323 L HN 0.200 nan 8.230 nan 0.000 0.481 324 P HA -0.121 nan 4.420 nan 0.000 0.228 324 P C 0.039 176.992 177.300 -0.579 0.000 1.151 324 P CA 1.197 64.012 63.100 -0.474 0.000 0.770 324 P CB 0.214 31.394 31.700 -0.867 0.000 0.786 325 F N -1.004 118.949 119.950 0.004 0.000 2.661 325 F HA 0.389 4.915 4.527 -0.001 0.000 0.347 325 F C 1.070 176.885 175.800 0.025 0.000 1.086 325 F CA -1.308 56.704 58.000 0.021 0.000 1.016 325 F CB -0.045 38.965 39.000 0.016 0.000 1.368 325 F HN -0.393 nan 8.300 nan 0.000 0.505 326 Q N 0.044 120.005 119.800 0.267 0.000 2.479 326 Q HA 0.131 4.471 4.340 -0.001 0.000 0.267 326 Q C -0.410 175.675 176.000 0.143 0.000 1.071 326 Q CA 0.410 56.306 55.803 0.155 0.000 0.935 326 Q CB 0.055 28.868 28.738 0.126 0.000 1.295 326 Q HN 0.532 nan 8.270 nan 0.000 0.476 327 T N 3.702 118.318 114.554 0.103 0.000 3.151 327 T HA 0.223 4.572 4.350 -0.001 0.000 0.332 327 T C 0.459 175.224 174.700 0.108 0.000 1.245 327 T CA -0.646 61.511 62.100 0.096 0.000 1.019 327 T CB -0.002 68.905 68.868 0.065 0.000 1.109 327 T HN 0.352 nan 8.240 nan 0.000 0.621 328 R N 0.824 121.412 120.500 0.147 0.000 2.893 328 R HA 0.753 5.092 4.340 -0.001 0.000 0.223 328 R C -0.398 176.027 176.300 0.209 0.000 1.433 328 R CA -0.842 55.342 56.100 0.140 0.000 1.063 328 R CB 0.035 30.403 30.300 0.114 0.000 1.758 328 R HN 0.222 nan 8.270 nan 0.000 0.524 329 S N -0.292 115.467 115.700 0.098 0.000 2.759 329 S HA 0.290 4.760 4.470 -0.001 0.000 0.310 329 S C -0.328 174.013 174.600 -0.431 0.000 1.123 329 S CA -0.801 57.385 58.200 -0.023 0.000 0.959 329 S CB 0.855 64.037 63.200 -0.031 0.000 1.172 329 S HN 0.593 nan 8.310 nan 0.000 0.539 330 N N 3.150 121.354 118.700 -0.826 0.000 2.429 330 N HA 0.064 4.803 4.740 -0.001 0.000 0.271 330 N C -1.558 173.731 175.510 -0.368 0.000 1.272 330 N CA -1.238 51.263 53.050 -0.915 0.000 0.921 330 N CB 0.817 38.919 38.487 -0.643 0.000 1.128 330 N HN 0.283 nan 8.380 nan 0.000 0.481 331 P HA -0.039 nan 4.420 nan 0.000 0.230 331 P C 0.328 177.565 177.300 -0.107 0.000 1.158 331 P CA 0.808 63.852 63.100 -0.094 0.000 0.769 331 P CB 0.112 31.810 31.700 -0.003 0.000 0.807 332 I N -3.772 116.640 120.570 -0.263 0.000 2.901 332 I HA 0.285 4.454 4.170 -0.001 0.000 0.289 332 I C -2.351 173.375 176.117 -0.652 0.000 1.553 332 I CA -2.554 58.463 61.300 -0.472 0.000 0.829 332 I CB 0.906 38.443 38.000 -0.772 0.000 1.840 332 I HN -0.278 nan 8.210 nan 0.000 0.606 333 P HA -0.166 nan 4.420 nan 0.000 0.224 333 P C 1.681 178.917 177.300 -0.107 0.000 1.142 333 P CA 1.504 64.500 63.100 -0.174 0.000 0.778 333 P CB -0.245 31.416 31.700 -0.065 0.000 0.764 334 W N -0.395 120.915 121.300 0.016 0.000 2.465 334 W HA -0.064 4.595 4.660 -0.003 0.000 0.268 334 W C 1.486 178.070 176.519 0.107 0.000 1.242 334 W CA -0.245 57.127 57.345 0.045 0.000 1.248 334 W CB -1.618 27.888 29.460 0.077 0.000 1.118 334 W HN -0.146 nan 8.180 nan 0.000 0.587 335 I N 3.338 123.638 120.570 -0.449 0.000 2.423 335 I HA -0.295 3.874 4.170 -0.001 0.000 0.254 335 I C 1.738 177.880 176.117 0.041 0.000 1.151 335 I CA 1.547 62.681 61.300 -0.277 0.000 1.421 335 I CB -0.640 36.988 38.000 -0.620 0.000 1.079 335 I HN -0.139 nan 8.210 nan 0.000 0.431 336 N N -0.161 118.540 118.700 0.000 0.000 2.520 336 N HA -0.100 4.639 4.740 -0.001 0.000 0.185 336 N C 1.667 177.152 175.510 -0.041 0.000 1.068 336 N CA 1.271 54.333 53.050 0.021 0.000 0.911 336 N CB -0.459 38.039 38.487 0.018 0.000 0.961 336 N HN 0.405 nan 8.380 nan 0.000 0.446 337 T N -0.405 114.100 114.554 -0.083 0.000 2.674 337 T HA -0.128 4.221 4.350 -0.001 0.000 0.265 337 T C 1.084 175.493 174.700 -0.484 0.000 1.039 337 T CA 1.127 63.024 62.100 -0.339 0.000 1.150 337 T CB -0.316 68.199 68.868 -0.589 0.000 0.864 337 T HN 0.433 nan 8.240 nan 0.000 0.427 338 W N 1.685 122.788 121.300 -0.328 0.000 3.077 338 W HA 0.431 5.091 4.660 0.000 0.000 0.245 338 W C 0.460 176.708 176.519 -0.451 0.000 1.316 338 W CA -0.414 56.568 57.345 -0.605 0.000 1.537 338 W CB -0.775 27.723 29.460 -1.604 0.000 1.131 338 W HN 0.176 nan 8.180 nan 0.000 0.695 339 L N 0.000 121.171 121.223 -0.087 0.000 2.949 339 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 339 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 339 L CB 0.000 42.133 42.059 0.123 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502