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 1kcx_1_B DATA FIRST_RESID 15 DATA SEQUENCE DRLLIRGGRI INDDQSFYAD VYLEDGLIKQ IGENLIVPGG VKTIEANGRM DATA SEQUENCE VIPGGIDVNT YLQKPSQGMT SADDFFQGTK AALAGGTTMI IDHVVPEPGS DATA SEQUENCE SLLTSFEKWH EAADTKSCCD YSLHVDITSW YDGVREELEV LVQDKGVNSF DATA SEQUENCE QVYMAYKDLY QMSDSQLYEA FTFLKGLGAV ILVHAENGDL IAQEQKRILE DATA SEQUENCE MGITGPEGHA LSRPEELEAE AVFRAIAIAG RINCPVYITK VMSKSAADII DATA SEQUENCE ALARKKGPLV FGEPIAASLG TDGTHYWSKN WAKAAAFVTS PPLSPDPTTP DATA SEQUENCE DYLTSLLACG DLQVTGSGHC PYSTAQKAVG KDNFTLIPEG VNGIEERMTV DATA SEQUENCE VWDKAVATGK MDENQFVAVT STNAAKIFNL YPRKGRIAVG SDADVVIWDP DATA SEQUENCE DKMKTITAKS HKSTVEYNIF EGMECHGSPL VVISQGKIVF EDGNISVSKG DATA SEQUENCE MGRFIPRKPF PEHLYQRVRI RSKVFG 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.263 176.300 -0.061 0.000 2.045 15 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 15 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 16 R N 1.629 122.102 120.500 -0.045 0.000 2.570 16 R HA 0.478 4.826 4.340 0.012 0.000 0.277 16 R C -0.749 175.527 176.300 -0.040 0.000 1.039 16 R CA -0.137 55.920 56.100 -0.072 0.000 1.065 16 R CB 0.470 30.822 30.300 0.086 0.000 0.964 16 R HN 0.325 nan 8.270 nan 0.000 0.428 17 L N 3.894 125.051 121.223 -0.110 0.000 2.543 17 L HA 0.362 4.709 4.340 0.012 0.000 0.265 17 L C -1.989 174.915 176.870 0.057 0.000 0.945 17 L CA -0.773 54.060 54.840 -0.011 0.000 0.869 17 L CB 1.950 43.986 42.059 -0.037 0.000 1.294 17 L HN 0.471 nan 8.230 nan 0.000 0.405 18 L N 6.024 127.335 121.223 0.147 0.000 2.305 18 L HA 0.660 5.008 4.340 0.012 0.000 0.284 18 L C -1.106 175.824 176.870 0.101 0.000 1.013 18 L CA -0.114 54.842 54.840 0.193 0.000 0.819 18 L CB 1.350 43.538 42.059 0.214 0.000 1.227 18 L HN 0.556 nan 8.230 nan 0.000 0.417 19 I N 5.638 126.260 120.570 0.086 0.000 2.312 19 I HA 0.436 4.613 4.170 0.012 0.000 0.290 19 I C 0.165 176.316 176.117 0.057 0.000 1.008 19 I CA -0.458 60.875 61.300 0.055 0.000 1.226 19 I CB 0.763 38.786 38.000 0.038 0.000 1.371 19 I HN 0.553 nan 8.210 nan 0.000 0.468 20 R N 3.487 124.016 120.500 0.048 0.000 2.664 20 R HA 0.510 4.857 4.340 0.012 0.000 0.286 20 R C 0.777 177.107 176.300 0.050 0.000 0.967 20 R CA -0.250 55.879 56.100 0.048 0.000 0.933 20 R CB 1.799 32.123 30.300 0.041 0.000 1.146 20 R HN 0.896 nan 8.270 nan 0.000 0.468 21 G N 1.040 109.877 108.800 0.063 0.000 2.166 21 G HA2 -0.256 3.711 3.960 0.012 0.000 0.260 21 G HA3 -0.256 3.711 3.960 0.012 0.000 0.260 21 G C 0.400 175.373 174.900 0.121 0.000 0.986 21 G CA 0.235 45.385 45.100 0.084 0.000 0.683 21 G HN 0.843 nan 8.290 nan 0.000 0.527 22 G N -1.046 107.804 108.800 0.084 0.000 2.562 22 G HA2 0.560 4.527 3.960 0.012 0.000 0.275 22 G HA3 0.560 4.527 3.960 0.012 0.000 0.275 22 G C 0.045 174.940 174.900 -0.008 0.000 1.196 22 G CA -0.241 44.886 45.100 0.046 0.000 0.908 22 G HN 0.587 nan 8.290 nan 0.000 0.524 23 R N 0.902 121.313 120.500 -0.149 0.000 2.312 23 R HA 0.312 4.659 4.340 0.012 0.000 0.310 23 R C -0.109 175.963 176.300 -0.381 0.000 1.064 23 R CA -0.618 55.200 56.100 -0.471 0.000 0.983 23 R CB 0.252 30.209 30.300 -0.572 0.000 1.139 23 R HN 0.438 nan 8.270 nan 0.000 0.536 24 I N 5.450 125.709 120.570 -0.518 0.000 2.668 24 I HA -0.016 4.162 4.170 0.012 0.000 0.285 24 I C 0.220 176.132 176.117 -0.341 0.000 1.168 24 I CA 0.453 61.459 61.300 -0.491 0.000 1.424 24 I CB 0.510 37.975 38.000 -0.891 0.000 1.377 24 I HN 0.448 nan 8.210 nan 0.000 0.560 25 I N 6.617 127.100 120.570 -0.144 0.000 2.420 25 I HA 0.348 4.525 4.170 0.012 0.000 0.282 25 I C -0.146 175.986 176.117 0.025 0.000 1.019 25 I CA -0.447 60.833 61.300 -0.033 0.000 1.130 25 I CB 0.849 38.861 38.000 0.019 0.000 1.262 25 I HN 0.556 nan 8.210 nan 0.000 0.454 26 N N 4.469 123.211 118.700 0.071 0.000 2.518 26 N HA 0.214 4.961 4.740 0.012 0.000 0.284 26 N C 0.847 176.405 175.510 0.080 0.000 1.230 26 N CA -0.407 52.697 53.050 0.090 0.000 0.941 26 N CB 1.655 40.227 38.487 0.141 0.000 1.219 26 N HN 0.523 nan 8.380 nan 0.000 0.560 27 D N -0.723 119.719 120.400 0.070 0.000 2.269 27 D HA -0.149 4.498 4.640 0.012 0.000 0.208 27 D C 0.570 176.897 176.300 0.045 0.000 0.963 27 D CA 0.998 55.025 54.000 0.045 0.000 0.864 27 D CB -0.001 40.810 40.800 0.019 0.000 0.936 27 D HN 0.611 nan 8.370 nan 0.000 0.505 28 D N -0.199 120.240 120.400 0.064 0.000 2.355 28 D HA -0.045 4.602 4.640 0.012 0.000 0.206 28 D C 0.897 177.235 176.300 0.063 0.000 1.010 28 D CA 0.405 54.437 54.000 0.053 0.000 0.875 28 D CB 0.196 41.028 40.800 0.054 0.000 0.966 28 D HN 0.577 nan 8.370 nan 0.000 0.512 29 Q N -1.942 117.916 119.800 0.095 0.000 2.907 29 Q HA 0.537 4.884 4.340 0.012 0.000 0.310 29 Q C -1.739 174.361 176.000 0.166 0.000 0.861 29 Q CA -1.010 54.862 55.803 0.115 0.000 0.769 29 Q CB 0.824 29.628 28.738 0.109 0.000 1.465 29 Q HN -0.122 nan 8.270 nan 0.000 0.449 30 S N 0.243 116.050 115.700 0.178 0.000 2.549 30 S HA 0.949 5.426 4.470 0.012 0.000 0.280 30 S C -1.558 173.179 174.600 0.229 0.000 1.109 30 S CA -0.590 57.683 58.200 0.122 0.000 0.905 30 S CB 1.037 64.237 63.200 0.001 0.000 1.081 30 S HN 0.642 nan 8.310 nan 0.000 0.477 31 F N -0.841 119.035 119.950 -0.124 0.000 2.703 31 F HA 0.621 5.155 4.527 0.012 0.000 0.308 31 F C -2.110 173.583 175.800 -0.178 0.000 1.126 31 F CA -1.557 56.382 58.000 -0.101 0.000 0.959 31 F CB 0.358 39.359 39.000 0.002 0.000 1.297 31 F HN 0.440 nan 8.300 nan 0.000 0.441 32 Y N 1.832 122.180 120.300 0.080 0.000 2.336 32 Y HA 0.726 5.284 4.550 0.012 0.000 0.335 32 Y C 0.431 176.372 175.900 0.068 0.000 1.046 32 Y CA 0.299 58.401 58.100 0.003 0.000 1.198 32 Y CB 1.174 39.663 38.460 0.047 0.000 1.182 32 Y HN 1.058 nan 8.280 nan 0.000 0.502 33 A N 2.377 125.258 122.820 0.101 0.000 2.569 33 A HA 0.440 4.767 4.320 0.012 0.000 0.292 33 A C -1.772 175.849 177.584 0.062 0.000 1.032 33 A CA -1.139 50.977 52.037 0.132 0.000 0.669 33 A CB 0.936 20.089 19.000 0.255 0.000 1.290 33 A HN 0.519 nan 8.150 nan 0.000 0.422 34 D N 0.251 120.703 120.400 0.087 0.000 2.294 34 D HA 0.544 5.191 4.640 0.012 0.000 0.250 34 D C -0.364 175.987 176.300 0.086 0.000 1.058 34 D CA 0.060 54.104 54.000 0.073 0.000 0.950 34 D CB 1.800 42.644 40.800 0.073 0.000 1.158 34 D HN 0.337 nan 8.370 nan 0.000 0.453 35 V N 1.739 121.705 119.914 0.086 0.000 2.540 35 V HA 0.238 4.365 4.120 0.012 0.000 0.302 35 V C -1.015 175.179 176.094 0.166 0.000 1.035 35 V CA -0.902 61.460 62.300 0.102 0.000 0.873 35 V CB 1.514 33.367 31.823 0.049 0.000 0.992 35 V HN 0.409 nan 8.190 nan 0.000 0.428 36 Y N 5.437 125.750 120.300 0.023 0.000 2.328 36 Y HA 0.720 5.277 4.550 0.012 0.000 0.333 36 Y C -0.806 175.103 175.900 0.015 0.000 0.958 36 Y CA -1.063 57.048 58.100 0.018 0.000 1.167 36 Y CB 1.322 39.794 38.460 0.020 0.000 1.151 36 Y HN 0.547 nan 8.280 nan 0.000 0.470 37 L N 5.728 126.684 121.223 -0.444 0.000 2.325 37 L HA 0.639 4.987 4.340 0.012 0.000 0.278 37 L C -0.671 175.863 176.870 -0.559 0.000 1.023 37 L CA -0.765 53.844 54.840 -0.385 0.000 0.811 37 L CB 1.998 43.946 42.059 -0.185 0.000 1.249 37 L HN 0.637 nan 8.230 nan 0.000 0.431 38 E N 2.427 122.414 120.200 -0.356 0.000 2.343 38 E HA 0.122 4.480 4.350 0.012 0.000 0.286 38 E C -1.484 175.037 176.600 -0.131 0.000 0.915 38 E CA -0.554 55.688 56.400 -0.262 0.000 0.784 38 E CB 1.237 30.767 29.700 -0.283 0.000 1.251 38 E HN 0.660 nan 8.360 nan 0.000 0.407 39 D N 3.484 123.830 120.400 -0.090 0.000 2.697 39 D HA -0.202 4.445 4.640 0.012 0.000 0.238 39 D C 0.730 176.999 176.300 -0.051 0.000 1.152 39 D CA 1.794 55.761 54.000 -0.055 0.000 0.666 39 D CB -1.269 39.507 40.800 -0.039 0.000 1.037 39 D HN 1.032 nan 8.370 nan 0.000 0.423 40 G N -1.275 107.491 108.800 -0.056 0.000 2.189 40 G HA2 -0.329 3.638 3.960 0.012 0.000 0.267 40 G HA3 -0.329 3.638 3.960 0.012 0.000 0.267 40 G C 0.354 175.222 174.900 -0.053 0.000 0.975 40 G CA 0.788 45.859 45.100 -0.047 0.000 0.644 40 G HN 0.511 nan 8.290 nan 0.000 0.537 41 L N -0.074 121.110 121.223 -0.064 0.000 2.323 41 L HA 0.654 5.001 4.340 0.012 0.000 0.265 41 L C 0.538 177.365 176.870 -0.071 0.000 1.012 41 L CA -1.398 53.407 54.840 -0.059 0.000 0.820 41 L CB 1.917 43.948 42.059 -0.047 0.000 1.334 41 L HN -0.029 nan 8.230 nan 0.000 0.427 42 I N 2.270 122.812 120.570 -0.047 0.000 2.291 42 I HA 0.122 4.299 4.170 0.012 0.000 0.292 42 I C 0.743 176.856 176.117 -0.007 0.000 1.064 42 I CA -0.318 60.963 61.300 -0.031 0.000 1.269 42 I CB 0.866 38.862 38.000 -0.007 0.000 1.418 42 I HN 0.590 nan 8.210 nan 0.000 0.485 43 K N 4.645 125.044 120.400 -0.001 0.000 2.166 43 K HA 0.177 4.505 4.320 0.012 0.000 0.201 43 K C 0.290 176.971 176.600 0.135 0.000 1.052 43 K CA 0.919 57.248 56.287 0.070 0.000 0.969 43 K CB 0.248 32.811 32.500 0.105 0.000 0.761 43 K HN 0.605 nan 8.250 nan 0.000 0.459 44 Q N -0.378 119.535 119.800 0.188 0.000 2.377 44 Q HA 0.534 4.882 4.340 0.012 0.000 0.279 44 Q C -1.139 174.953 176.000 0.153 0.000 1.049 44 Q CA -0.438 55.464 55.803 0.165 0.000 0.825 44 Q CB 3.008 31.849 28.738 0.171 0.000 1.401 44 Q HN -0.035 nan 8.270 nan 0.000 0.404 45 I N 0.821 121.469 120.570 0.130 0.000 2.534 45 I HA 0.814 4.991 4.170 0.012 0.000 0.288 45 I C -0.253 175.955 176.117 0.151 0.000 1.077 45 I CA -0.555 60.838 61.300 0.155 0.000 1.051 45 I CB 2.275 40.394 38.000 0.198 0.000 1.234 45 I HN 0.755 nan 8.210 nan 0.000 0.425 46 G N 2.589 111.479 108.800 0.150 0.000 2.355 46 G HA2 0.406 4.373 3.960 0.012 0.000 0.296 46 G HA3 0.406 4.373 3.960 0.012 0.000 0.296 46 G C 0.090 175.059 174.900 0.115 0.000 1.507 46 G CA 0.111 45.290 45.100 0.131 0.000 0.823 46 G HN 0.611 nan 8.290 nan 0.000 0.569 47 E N -1.520 118.744 120.200 0.107 0.000 2.169 47 E HA 0.208 4.565 4.350 0.012 0.000 0.202 47 E C 1.406 178.043 176.600 0.061 0.000 1.016 47 E CA 3.149 59.603 56.400 0.090 0.000 0.817 47 E CB -0.870 28.873 29.700 0.072 0.000 0.736 47 E HN 2.487 nan 8.360 nan 0.000 0.462 48 N N -4.591 114.135 118.700 0.043 0.000 4.001 48 N HA 0.669 5.416 4.740 0.012 0.000 0.234 48 N C 0.608 176.118 175.510 -0.000 0.000 1.314 48 N CA 0.521 53.584 53.050 0.021 0.000 0.781 48 N CB -0.800 37.697 38.487 0.017 0.000 1.509 48 N HN 1.929 nan 8.380 nan 0.000 0.421 49 L N -1.358 119.853 121.223 -0.019 0.000 0.596 49 L HA 0.353 4.701 4.340 0.012 0.000 0.356 49 L C 1.238 178.065 176.870 -0.072 0.000 0.994 49 L CA 1.107 55.924 54.840 -0.039 0.000 1.223 49 L CB -1.949 40.095 42.059 -0.025 0.000 0.044 49 L HN 2.900 nan 8.230 nan 0.000 0.093 50 I N -3.442 117.074 120.570 -0.090 0.000 5.873 50 I HA 0.246 4.423 4.170 0.012 0.000 0.126 50 I C -0.048 175.919 176.117 -0.250 0.000 1.818 50 I CA 0.658 61.880 61.300 -0.129 0.000 2.037 50 I CB -1.797 36.140 38.000 -0.104 0.000 3.404 50 I HN 2.575 nan 8.210 nan 0.000 0.169 51 V N 0.958 120.737 119.914 -0.224 0.000 2.777 51 V HA 0.889 5.017 4.120 0.012 0.000 0.306 51 V C -2.232 173.771 176.094 -0.151 0.000 1.112 51 V CA -1.591 60.523 62.300 -0.310 0.000 0.917 51 V CB 1.710 33.334 31.823 -0.332 0.000 1.018 51 V HN 0.015 nan 8.190 nan 0.000 0.426 52 P HA 0.357 nan 4.420 nan 0.000 0.269 52 P C 1.349 178.641 177.300 -0.012 0.000 1.209 52 P CA 0.661 63.742 63.100 -0.032 0.000 0.776 52 P CB 1.304 33.009 31.700 0.008 0.000 0.876 53 G N 2.002 110.799 108.800 -0.006 0.000 2.476 53 G HA2 -0.193 3.774 3.960 0.012 0.000 0.218 53 G HA3 -0.193 3.774 3.960 0.012 0.000 0.218 53 G C 1.136 176.044 174.900 0.013 0.000 1.164 53 G CA 0.688 45.789 45.100 0.001 0.000 0.768 53 G HN 0.705 nan 8.290 nan 0.000 0.560 54 G N -0.179 108.633 108.800 0.020 0.000 3.471 54 G HA2 0.397 4.364 3.960 0.012 0.000 0.254 54 G HA3 0.397 4.364 3.960 0.012 0.000 0.254 54 G C -0.501 174.424 174.900 0.041 0.000 1.199 54 G CA -0.269 44.846 45.100 0.026 0.000 1.683 54 G HN 0.261 nan 8.290 nan 0.000 0.625 55 V N 0.530 120.475 119.914 0.052 0.000 2.384 55 V HA 0.253 4.380 4.120 0.012 0.000 0.287 55 V C 0.515 176.652 176.094 0.072 0.000 1.020 55 V CA -1.326 61.025 62.300 0.086 0.000 0.850 55 V CB 1.655 33.568 31.823 0.151 0.000 0.987 55 V HN 0.411 nan 8.190 nan 0.000 0.436 56 K N 3.221 123.657 120.400 0.060 0.000 2.472 56 K HA 0.156 4.483 4.320 0.012 0.000 0.280 56 K C -0.202 176.431 176.600 0.054 0.000 1.028 56 K CA 0.385 56.698 56.287 0.042 0.000 1.045 56 K CB 0.271 32.787 32.500 0.027 0.000 0.902 56 K HN 0.799 nan 8.250 nan 0.000 0.478 57 T N 5.154 119.733 114.554 0.042 0.000 2.856 57 T HA 0.476 4.834 4.350 0.012 0.000 0.283 57 T C -0.243 174.474 174.700 0.029 0.000 1.008 57 T CA -0.657 61.470 62.100 0.045 0.000 0.997 57 T CB 0.890 69.782 68.868 0.041 0.000 0.992 57 T HN 0.449 nan 8.240 nan 0.000 0.454 58 I N 2.287 122.875 120.570 0.031 0.000 2.433 58 I HA 0.309 4.486 4.170 0.012 0.000 0.292 58 I C -0.016 176.115 176.117 0.022 0.000 1.001 58 I CA -0.911 60.401 61.300 0.020 0.000 1.119 58 I CB 1.731 39.741 38.000 0.017 0.000 1.289 58 I HN 0.396 nan 8.210 nan 0.000 0.438 59 E N 5.136 125.345 120.200 0.015 0.000 2.001 59 E HA 0.242 4.599 4.350 0.012 0.000 0.279 59 E C 0.606 177.217 176.600 0.018 0.000 1.045 59 E CA -0.201 56.210 56.400 0.018 0.000 0.833 59 E CB 1.753 31.460 29.700 0.012 0.000 1.077 59 E HN 0.753 nan 8.360 nan 0.000 0.397 60 A N 3.907 126.744 122.820 0.028 0.000 2.015 60 A HA -0.161 4.167 4.320 0.012 0.000 0.219 60 A C 0.714 178.318 177.584 0.034 0.000 1.163 60 A CA 0.636 52.690 52.037 0.029 0.000 0.646 60 A CB -0.583 18.438 19.000 0.035 0.000 0.806 60 A HN 0.916 nan 8.150 nan 0.000 0.448 61 N N -1.859 116.864 118.700 0.039 0.000 2.714 61 N HA -0.192 4.556 4.740 0.012 0.000 0.253 61 N C 0.735 176.281 175.510 0.060 0.000 1.024 61 N CA 0.395 53.468 53.050 0.038 0.000 0.726 61 N CB -1.349 37.150 38.487 0.020 0.000 0.908 61 N HN 1.192 nan 8.380 nan 0.000 0.542 62 G N -1.188 107.674 108.800 0.103 0.000 2.220 62 G HA2 -0.413 3.554 3.960 0.012 0.000 0.269 62 G HA3 -0.413 3.554 3.960 0.012 0.000 0.269 62 G C 0.541 175.516 174.900 0.125 0.000 0.977 62 G CA 0.928 46.128 45.100 0.168 0.000 0.634 62 G HN 0.454 nan 8.290 nan 0.000 0.539 63 R N -0.182 120.361 120.500 0.072 0.000 2.774 63 R HA 0.640 4.987 4.340 0.012 0.000 0.269 63 R C 1.282 177.605 176.300 0.039 0.000 1.068 63 R CA -0.128 56.002 56.100 0.050 0.000 1.180 63 R CB 0.079 30.395 30.300 0.026 0.000 1.077 63 R HN 0.367 nan 8.270 nan 0.000 0.513 64 M N 0.993 120.624 119.600 0.052 0.000 2.200 64 M HA 0.167 4.654 4.480 0.012 0.000 0.355 64 M C -0.666 175.660 176.300 0.044 0.000 1.283 64 M CA -0.036 55.288 55.300 0.040 0.000 1.124 64 M CB 0.960 33.612 32.600 0.087 0.000 1.625 64 M HN 0.064 nan 8.290 nan 0.000 0.463 65 V N 6.106 126.012 119.914 -0.013 0.000 2.326 65 V HA 0.504 4.631 4.120 0.012 0.000 0.281 65 V C -0.099 175.988 176.094 -0.011 0.000 1.015 65 V CA -0.548 61.748 62.300 -0.008 0.000 0.823 65 V CB 0.628 32.420 31.823 -0.052 0.000 1.009 65 V HN 0.779 nan 8.190 nan 0.000 0.436 66 I N 2.933 123.524 120.570 0.035 0.000 3.067 66 I HA 0.804 4.981 4.170 0.012 0.000 0.312 66 I C -2.868 173.264 176.117 0.026 0.000 1.073 66 I CA -3.125 58.194 61.300 0.031 0.000 1.016 66 I CB 2.691 40.724 38.000 0.056 0.000 1.227 66 I HN 0.279 nan 8.210 nan 0.000 0.456 67 P HA 0.196 nan 4.420 nan 0.000 0.275 67 P C -0.099 177.198 177.300 -0.005 0.000 1.227 67 P CA 0.048 63.149 63.100 0.001 0.000 0.781 67 P CB 0.764 32.462 31.700 -0.004 0.000 0.906 68 G N 2.481 111.282 108.800 0.002 0.000 2.491 68 G HA2 0.361 4.329 3.960 0.012 0.000 0.238 68 G HA3 0.361 4.329 3.960 0.012 0.000 0.238 68 G C 0.496 175.383 174.900 -0.021 0.000 1.277 68 G CA -0.172 44.931 45.100 0.006 0.000 0.851 68 G HN 0.589 nan 8.290 nan 0.000 0.573 69 G N -0.461 108.323 108.800 -0.026 0.000 2.544 69 G HA2 0.440 4.407 3.960 0.012 0.000 0.242 69 G HA3 0.440 4.407 3.960 0.012 0.000 0.242 69 G C -0.198 174.686 174.900 -0.025 0.000 1.247 69 G CA -0.588 44.480 45.100 -0.054 0.000 0.840 69 G HN 0.639 nan 8.290 nan 0.000 0.578 70 I N 1.201 121.759 120.570 -0.021 0.000 2.382 70 I HA 0.143 4.320 4.170 0.012 0.000 0.286 70 I C -0.821 175.311 176.117 0.025 0.000 1.002 70 I CA -0.685 60.616 61.300 0.002 0.000 1.135 70 I CB 1.982 39.993 38.000 0.018 0.000 1.288 70 I HN 0.317 nan 8.210 nan 0.000 0.448 71 D N 6.542 126.958 120.400 0.026 0.000 2.441 71 D HA 0.099 4.747 4.640 0.012 0.000 0.221 71 D C 1.185 177.524 176.300 0.065 0.000 1.156 71 D CA -0.270 53.767 54.000 0.062 0.000 0.896 71 D CB 1.476 42.313 40.800 0.062 0.000 1.028 71 D HN 0.423 nan 8.370 nan 0.000 0.509 72 V N 1.796 121.781 119.914 0.119 0.000 3.026 72 V HA -0.005 4.122 4.120 0.012 0.000 0.265 72 V C 0.686 176.917 176.094 0.227 0.000 1.121 72 V CA 0.524 62.903 62.300 0.132 0.000 1.142 72 V CB -0.593 31.442 31.823 0.355 0.000 0.730 72 V HN 0.377 nan 8.190 nan 0.000 0.503 73 N N 1.357 120.212 118.700 0.257 0.000 2.577 73 N HA 0.354 5.102 4.740 0.012 0.000 0.275 73 N C -0.775 174.947 175.510 0.353 0.000 1.091 73 N CA 0.434 53.710 53.050 0.377 0.000 0.843 73 N CB 1.893 40.632 38.487 0.419 0.000 1.295 73 N HN 0.664 nan 8.380 nan 0.000 0.530 74 T N 0.068 114.819 114.554 0.329 0.000 2.900 74 T HA 0.502 4.860 4.350 0.012 0.000 0.295 74 T C -0.807 174.054 174.700 0.267 0.000 1.044 74 T CA -0.433 61.845 62.100 0.297 0.000 0.995 74 T CB 1.405 70.373 68.868 0.167 0.000 1.072 74 T HN 0.243 nan 8.240 nan 0.000 0.473 75 Y N 1.847 122.281 120.300 0.223 0.000 2.473 75 Y HA 0.397 4.955 4.550 0.013 0.000 0.345 75 Y C 1.380 177.340 175.900 0.100 0.000 0.932 75 Y CA -0.802 57.425 58.100 0.211 0.000 1.124 75 Y CB 0.188 38.757 38.460 0.182 0.000 1.162 75 Y HN 0.590 nan 8.280 nan 0.000 0.629 76 L N -0.256 121.003 121.223 0.060 0.000 2.187 76 L HA -0.196 4.151 4.340 0.012 0.000 0.213 76 L C 1.079 177.800 176.870 -0.247 0.000 1.100 76 L CA 1.708 56.433 54.840 -0.192 0.000 0.765 76 L CB 0.008 41.708 42.059 -0.599 0.000 0.904 76 L HN 0.443 nan 8.230 nan 0.000 0.437 77 Q N -0.138 119.600 119.800 -0.102 0.000 2.182 77 Q HA 0.130 4.477 4.340 0.012 0.000 0.305 77 Q C -0.153 175.979 176.000 0.219 0.000 0.880 77 Q CA -0.141 55.584 55.803 -0.130 0.000 1.131 77 Q CB 0.909 29.312 28.738 -0.559 0.000 1.237 77 Q HN 0.157 nan 8.270 nan 0.000 0.447 78 K N 2.711 123.301 120.400 0.315 0.000 2.368 78 K HA 0.178 4.505 4.320 0.012 0.000 0.282 78 K C -2.405 174.419 176.600 0.373 0.000 1.035 78 K CA -1.288 55.275 56.287 0.460 0.000 0.973 78 K CB 0.676 33.467 32.500 0.485 0.000 0.957 78 K HN -0.025 nan 8.250 nan 0.000 0.474 79 P HA 0.143 nan 4.420 nan 0.000 0.294 79 P C -1.385 176.056 177.300 0.236 0.000 1.294 79 P CA -0.584 62.688 63.100 0.287 0.000 0.827 79 P CB 1.680 33.543 31.700 0.272 0.000 0.992 80 S N 2.448 118.242 115.700 0.156 0.000 2.626 80 S HA 0.185 4.663 4.470 0.012 0.000 0.275 80 S C -0.404 174.140 174.600 -0.094 0.000 1.175 80 S CA -0.273 57.919 58.200 -0.013 0.000 0.982 80 S CB 0.235 63.358 63.200 -0.127 0.000 1.093 80 S HN 0.393 nan 8.310 nan 0.000 0.472 81 Q N 2.124 121.872 119.800 -0.086 0.000 2.481 81 Q HA -0.201 4.146 4.340 0.012 0.000 0.272 81 Q C 0.921 176.901 176.000 -0.033 0.000 1.157 81 Q CA 1.639 57.395 55.803 -0.077 0.000 0.935 81 Q CB -2.064 26.607 28.738 -0.112 0.000 1.338 81 Q HN 2.003 nan 8.270 nan 0.000 0.494 82 G N -1.311 107.490 108.800 0.002 0.000 2.162 82 G HA2 -0.336 3.632 3.960 0.012 0.000 0.260 82 G HA3 -0.336 3.632 3.960 0.012 0.000 0.260 82 G C 0.197 175.130 174.900 0.055 0.000 0.976 82 G CA 0.825 45.942 45.100 0.028 0.000 0.655 82 G HN 0.343 nan 8.290 nan 0.000 0.533 83 M N 0.048 119.699 119.600 0.084 0.000 2.662 83 M HA 0.559 5.046 4.480 0.012 0.000 0.310 83 M C 0.035 176.499 176.300 0.273 0.000 1.204 83 M CA -0.606 54.787 55.300 0.155 0.000 0.891 83 M CB 2.239 34.941 32.600 0.171 0.000 1.732 83 M HN 0.029 nan 8.290 nan 0.000 0.467 84 T N 0.367 115.052 114.554 0.218 0.000 2.929 84 T HA 0.277 4.634 4.350 0.012 0.000 0.284 84 T C -0.044 174.641 174.700 -0.024 0.000 1.014 84 T CA -0.474 61.709 62.100 0.139 0.000 1.051 84 T CB 1.621 70.497 68.868 0.012 0.000 1.028 84 T HN 0.660 nan 8.240 nan 0.000 0.485 85 S N 0.801 116.337 115.700 -0.272 0.000 2.563 85 S HA 0.215 4.692 4.470 0.012 0.000 0.284 85 S C 1.596 175.925 174.600 -0.452 0.000 1.331 85 S CA -0.038 57.700 58.200 -0.771 0.000 1.047 85 S CB 0.160 63.103 63.200 -0.428 0.000 0.859 85 S HN 0.802 nan 8.310 nan 0.000 0.514 86 A N 3.440 125.978 122.820 -0.470 0.000 1.933 86 A HA -0.002 4.325 4.320 0.012 0.000 0.218 86 A C 0.511 178.020 177.584 -0.125 0.000 1.175 86 A CA 1.140 53.049 52.037 -0.213 0.000 0.628 86 A CB -0.238 18.668 19.000 -0.157 0.000 0.814 86 A HN 0.808 nan 8.150 nan 0.000 0.444 87 D N 0.946 121.281 120.400 -0.109 0.000 2.392 87 D HA 0.362 5.009 4.640 0.012 0.000 0.228 87 D C -0.703 175.532 176.300 -0.108 0.000 1.074 87 D CA -0.357 53.610 54.000 -0.055 0.000 0.838 87 D CB 1.186 42.013 40.800 0.045 0.000 1.067 87 D HN 0.500 nan 8.370 nan 0.000 0.511 88 D N 0.075 120.414 120.400 -0.102 0.000 2.398 88 D HA -0.008 4.640 4.640 0.012 0.000 0.264 88 D C 1.019 177.226 176.300 -0.154 0.000 1.263 88 D CA -0.474 53.434 54.000 -0.154 0.000 1.037 88 D CB 0.354 41.121 40.800 -0.056 0.000 1.101 88 D HN 0.061 nan 8.370 nan 0.000 0.551 89 F N -1.382 118.537 119.950 -0.052 0.000 2.250 89 F HA -0.027 4.508 4.527 0.013 0.000 0.301 89 F C 1.866 177.657 175.800 -0.015 0.000 1.077 89 F CA 0.687 58.644 58.000 -0.072 0.000 1.348 89 F CB -0.508 38.404 39.000 -0.145 0.000 1.040 89 F HN 0.332 nan 8.300 nan 0.000 0.509 90 F N 0.545 120.530 119.950 0.058 0.000 2.104 90 F HA -0.087 4.447 4.527 0.013 0.000 0.288 90 F C 2.455 178.250 175.800 -0.009 0.000 1.107 90 F CA 1.292 59.303 58.000 0.018 0.000 1.208 90 F CB -0.821 38.179 39.000 0.000 0.000 1.033 90 F HN -0.252 nan 8.300 nan 0.000 0.478 91 Q N 0.754 120.449 119.800 -0.177 0.000 2.061 91 Q HA -0.137 4.211 4.340 0.012 0.000 0.204 91 Q C 2.476 178.315 176.000 -0.268 0.000 0.984 91 Q CA 1.690 57.321 55.803 -0.287 0.000 0.846 91 Q CB -1.477 27.214 28.738 -0.078 0.000 0.902 91 Q HN 0.613 nan 8.270 nan 0.000 0.421 92 G N 0.753 109.440 108.800 -0.189 0.000 2.446 92 G HA2 -0.286 3.681 3.960 0.012 0.000 0.217 92 G HA3 -0.286 3.681 3.960 0.012 0.000 0.217 92 G C 1.567 176.337 174.900 -0.217 0.000 1.168 92 G CA 1.925 46.892 45.100 -0.222 0.000 0.771 92 G HN 0.541 nan 8.290 nan 0.000 0.551 93 T N -1.236 113.232 114.554 -0.144 0.000 2.951 93 T HA 0.047 4.404 4.350 0.012 0.000 0.268 93 T C 2.082 176.681 174.700 -0.168 0.000 1.073 93 T CA 1.564 63.602 62.100 -0.103 0.000 1.134 93 T CB -0.075 68.790 68.868 -0.006 0.000 0.884 93 T HN 0.328 nan 8.240 nan 0.000 0.479 94 K N 1.473 121.700 120.400 -0.289 0.000 2.026 94 K HA 0.035 4.362 4.320 0.012 0.000 0.208 94 K C 2.633 179.098 176.600 -0.224 0.000 1.048 94 K CA 1.282 57.382 56.287 -0.311 0.000 0.929 94 K CB -0.634 31.546 32.500 -0.532 0.000 0.713 94 K HN 0.410 nan 8.250 nan 0.000 0.439 95 A N 0.991 123.669 122.820 -0.237 0.000 1.972 95 A HA -0.078 4.249 4.320 0.012 0.000 0.219 95 A C 2.266 179.735 177.584 -0.192 0.000 1.169 95 A CA 1.788 53.701 52.037 -0.207 0.000 0.635 95 A CB -0.577 18.284 19.000 -0.232 0.000 0.810 95 A HN 0.486 nan 8.150 nan 0.000 0.446 96 A N -0.127 122.583 122.820 -0.184 0.000 1.873 96 A HA -0.021 4.307 4.320 0.012 0.000 0.215 96 A C 2.143 179.657 177.584 -0.117 0.000 1.186 96 A CA 1.427 53.384 52.037 -0.134 0.000 0.616 96 A CB -0.607 18.332 19.000 -0.102 0.000 0.823 96 A HN 0.460 nan 8.150 nan 0.000 0.442 97 L N -0.708 120.444 121.223 -0.118 0.000 2.083 97 L HA -0.203 4.144 4.340 0.012 0.000 0.209 97 L C 3.025 179.768 176.870 -0.212 0.000 1.083 97 L CA 1.031 55.808 54.840 -0.106 0.000 0.752 97 L CB -0.496 41.525 42.059 -0.063 0.000 0.899 97 L HN 0.446 nan 8.230 nan 0.000 0.433 98 A N -0.035 122.615 122.820 -0.283 0.000 2.015 98 A HA -0.075 4.252 4.320 0.012 0.000 0.219 98 A C 2.160 179.416 177.584 -0.547 0.000 1.163 98 A CA 1.541 53.244 52.037 -0.556 0.000 0.646 98 A CB -0.796 17.991 19.000 -0.356 0.000 0.806 98 A HN 0.452 nan 8.150 nan 0.000 0.448 99 G N -2.379 106.257 108.800 -0.274 0.000 3.141 99 G HA2 0.390 4.357 3.960 0.012 0.000 0.218 99 G HA3 0.390 4.357 3.960 0.012 0.000 0.218 99 G C 1.048 175.930 174.900 -0.031 0.000 1.170 99 G CA 0.466 45.477 45.100 -0.149 0.000 0.769 99 G HN 1.565 nan 8.290 nan 0.000 0.546 100 G N -0.764 107.996 108.800 -0.066 0.000 2.175 100 G HA2 -0.248 3.719 3.960 0.012 0.000 0.244 100 G HA3 -0.248 3.719 3.960 0.012 0.000 0.244 100 G C 0.322 175.250 174.900 0.047 0.000 0.982 100 G CA 0.285 45.421 45.100 0.060 0.000 0.641 100 G HN 0.542 nan 8.290 nan 0.000 0.527 101 T N 1.626 116.182 114.554 0.004 0.000 2.743 101 T HA 0.497 4.854 4.350 0.012 0.000 0.293 101 T C 1.405 176.100 174.700 -0.008 0.000 0.945 101 T CA 0.614 62.713 62.100 -0.001 0.000 1.030 101 T CB 1.265 70.128 68.868 -0.007 0.000 0.912 101 T HN 0.603 nan 8.240 nan 0.000 0.483 102 T N 0.827 115.381 114.554 0.001 0.000 3.054 102 T HA 0.459 4.816 4.350 0.012 0.000 0.255 102 T C 0.268 174.973 174.700 0.008 0.000 1.035 102 T CA -0.319 61.783 62.100 0.005 0.000 0.941 102 T CB 0.113 68.985 68.868 0.007 0.000 1.026 102 T HN 0.496 nan 8.240 nan 0.000 0.533 103 M N 1.603 121.206 119.600 0.006 0.000 2.414 103 M HA 0.574 5.061 4.480 0.012 0.000 0.287 103 M C -2.160 174.146 176.300 0.010 0.000 1.181 103 M CA -1.120 54.185 55.300 0.009 0.000 0.933 103 M CB 2.675 35.263 32.600 -0.021 0.000 1.732 103 M HN 0.334 nan 8.290 nan 0.000 0.486 104 I N 0.981 121.571 120.570 0.033 0.000 2.934 104 I HA 0.663 4.840 4.170 0.012 0.000 0.306 104 I C -1.514 174.584 176.117 -0.032 0.000 1.110 104 I CA -0.980 60.334 61.300 0.024 0.000 1.019 104 I CB 2.506 40.555 38.000 0.080 0.000 1.227 104 I HN 0.673 nan 8.210 nan 0.000 0.434 105 I N 2.846 123.327 120.570 -0.148 0.000 2.466 105 I HA 0.318 4.496 4.170 0.012 0.000 0.279 105 I C -1.047 174.844 176.117 -0.377 0.000 1.033 105 I CA -0.161 60.888 61.300 -0.419 0.000 1.123 105 I CB 1.321 38.806 38.000 -0.859 0.000 1.237 105 I HN 0.651 nan 8.210 nan 0.000 0.460 106 D N 4.201 124.517 120.400 -0.140 0.000 2.264 106 D HA 0.200 4.847 4.640 0.012 0.000 0.249 106 D C -0.189 176.012 176.300 -0.165 0.000 1.070 106 D CA -0.113 53.885 54.000 -0.004 0.000 0.912 106 D CB 0.926 41.926 40.800 0.333 0.000 1.193 106 D HN 0.355 nan 8.370 nan 0.000 0.427 107 H N 2.251 121.175 119.070 -0.242 0.000 2.652 107 H HA 0.245 4.808 4.556 0.012 0.000 0.298 107 H C -0.512 174.507 175.328 -0.516 0.000 1.076 107 H CA -0.562 55.235 56.048 -0.419 0.000 1.360 107 H CB 0.888 30.024 29.762 -1.044 0.000 1.421 107 H HN 0.120 nan 8.280 nan 0.000 0.464 108 V N 5.516 125.082 119.914 -0.581 0.000 2.432 108 V HA 0.021 4.148 4.120 0.012 0.000 0.271 108 V C 0.390 175.987 176.094 -0.828 0.000 1.046 108 V CA -0.423 61.056 62.300 -1.368 0.000 0.945 108 V CB 1.258 32.569 31.823 -0.854 0.000 0.992 108 V HN 0.446 nan 8.190 nan 0.000 0.471 109 V N 8.233 127.562 119.914 -0.975 0.000 2.275 109 V HA 0.314 4.441 4.120 0.012 0.000 0.272 109 V C -2.255 173.786 176.094 -0.088 0.000 1.028 109 V CA -1.698 60.459 62.300 -0.238 0.000 0.810 109 V CB 1.125 33.023 31.823 0.125 0.000 1.043 109 V HN 0.759 nan 8.190 nan 0.000 0.453 110 P HA 0.259 nan 4.420 nan 0.000 0.275 110 P C 0.355 177.731 177.300 0.127 0.000 1.228 110 P CA -0.327 62.823 63.100 0.083 0.000 0.786 110 P CB 0.890 32.647 31.700 0.096 0.000 0.927 111 E N 3.298 123.588 120.200 0.149 0.000 3.271 111 E HA -0.005 4.352 4.350 0.012 0.000 0.332 111 E C -1.860 174.812 176.600 0.120 0.000 1.505 111 E CA -1.026 55.457 56.400 0.139 0.000 1.676 111 E CB -1.178 28.585 29.700 0.106 0.000 1.053 111 E HN 0.353 nan 8.360 nan 0.000 0.687 112 P HA 0.064 nan 4.420 nan 0.000 0.266 112 P C -0.156 177.155 177.300 0.018 0.000 1.419 112 P CA 0.832 63.974 63.100 0.070 0.000 1.112 112 P CB -0.110 31.616 31.700 0.044 0.000 1.438 113 G N 2.626 111.448 108.800 0.036 0.000 2.258 113 G HA2 -0.289 3.678 3.960 0.012 0.000 0.274 113 G HA3 -0.289 3.678 3.960 0.012 0.000 0.274 113 G C 0.579 175.243 174.900 -0.394 0.000 1.021 113 G CA 0.513 45.554 45.100 -0.099 0.000 0.798 113 G HN 0.556 nan 8.290 nan 0.000 0.507 114 S N -1.067 114.507 115.700 -0.211 0.000 2.625 114 S HA 0.671 5.148 4.470 0.012 0.000 0.262 114 S C 0.811 175.258 174.600 -0.256 0.000 1.223 114 S CA 0.291 58.366 58.200 -0.208 0.000 0.993 114 S CB 1.271 64.447 63.200 -0.041 0.000 1.051 114 S HN 1.297 nan 8.310 nan 0.000 0.562 115 S N -0.321 115.318 115.700 -0.102 0.000 2.505 115 S HA 0.236 4.714 4.470 0.012 0.000 0.276 115 S C 1.063 175.734 174.600 0.119 0.000 1.274 115 S CA -0.809 57.398 58.200 0.011 0.000 1.053 115 S CB -0.701 62.519 63.200 0.032 0.000 0.919 115 S HN 0.595 nan 8.310 nan 0.000 0.490 116 L N 5.030 126.372 121.223 0.198 0.000 2.046 116 L HA -0.120 4.227 4.340 0.012 0.000 0.208 116 L C 2.252 179.234 176.870 0.187 0.000 1.077 116 L CA 1.212 56.166 54.840 0.191 0.000 0.747 116 L CB -0.497 41.670 42.059 0.180 0.000 0.896 116 L HN 0.704 nan 8.230 nan 0.000 0.432 117 L N -0.727 120.589 121.223 0.156 0.000 2.046 117 L HA -0.213 4.135 4.340 0.012 0.000 0.208 117 L C 2.639 179.643 176.870 0.223 0.000 1.077 117 L CA 1.539 56.478 54.840 0.166 0.000 0.747 117 L CB -0.768 41.352 42.059 0.101 0.000 0.896 117 L HN 0.279 nan 8.230 nan 0.000 0.432 118 T N -1.301 113.354 114.554 0.168 0.000 2.708 118 T HA -0.161 4.196 4.350 0.012 0.000 0.266 118 T C 2.151 176.974 174.700 0.205 0.000 1.037 118 T CA 1.648 63.843 62.100 0.157 0.000 1.146 118 T CB -0.088 68.844 68.868 0.107 0.000 0.865 118 T HN 0.230 nan 8.240 nan 0.000 0.435 119 S N 0.812 116.650 115.700 0.229 0.000 2.382 119 S HA -0.023 4.454 4.470 0.012 0.000 0.228 119 S C 1.613 176.422 174.600 0.347 0.000 1.027 119 S CA 0.736 59.123 58.200 0.312 0.000 0.991 119 S CB -0.453 62.876 63.200 0.215 0.000 0.823 119 S HN 0.512 nan 8.310 nan 0.000 0.469 120 F N 2.717 122.747 119.950 0.134 0.000 2.069 120 F HA -0.179 4.355 4.527 0.012 0.000 0.298 120 F C 2.375 178.271 175.800 0.160 0.000 1.113 120 F CA 2.132 60.191 58.000 0.098 0.000 1.214 120 F CB -0.692 38.320 39.000 0.020 0.000 0.978 120 F HN 0.285 nan 8.300 nan 0.000 0.474 121 E N 0.457 120.736 120.200 0.131 0.000 2.097 121 E HA -0.337 4.020 4.350 0.012 0.000 0.196 121 E C 2.359 178.966 176.600 0.012 0.000 1.000 121 E CA 1.839 58.266 56.400 0.045 0.000 0.804 121 E CB -0.438 29.348 29.700 0.143 0.000 0.740 121 E HN 0.539 nan 8.360 nan 0.000 0.454 122 K N -0.131 120.333 120.400 0.107 0.000 2.025 122 K HA -0.151 4.176 4.320 0.012 0.000 0.207 122 K C 2.118 178.753 176.600 0.059 0.000 1.049 122 K CA 1.469 57.806 56.287 0.084 0.000 0.933 122 K CB -0.276 32.312 32.500 0.147 0.000 0.714 122 K HN 0.366 nan 8.250 nan 0.000 0.438 123 W N 0.631 121.891 121.300 -0.066 0.000 2.358 123 W HA -0.204 4.463 4.660 0.012 0.000 0.303 123 W C 2.268 178.663 176.519 -0.207 0.000 1.208 123 W CA 1.645 58.971 57.345 -0.031 0.000 1.274 123 W CB -0.430 29.044 29.460 0.024 0.000 1.138 123 W HN 0.407 nan 8.180 nan 0.000 0.515 124 H N 0.441 119.355 119.070 -0.261 0.000 2.353 124 H HA -0.179 4.385 4.556 0.012 0.000 0.300 124 H C 2.092 177.249 175.328 -0.285 0.000 1.090 124 H CA 2.410 58.201 56.048 -0.428 0.000 1.327 124 H CB -0.488 28.785 29.762 -0.816 0.000 1.383 124 H HN 0.152 nan 8.280 nan 0.000 0.508 125 E N -0.309 119.693 120.200 -0.331 0.000 2.077 125 E HA -0.163 4.194 4.350 0.012 0.000 0.193 125 E C 2.231 178.660 176.600 -0.285 0.000 0.989 125 E CA 0.947 57.158 56.400 -0.316 0.000 0.800 125 E CB -0.219 29.380 29.700 -0.168 0.000 0.746 125 E HN 0.565 nan 8.360 nan 0.000 0.452 126 A N 1.243 123.914 122.820 -0.249 0.000 1.873 126 A HA -0.033 4.294 4.320 0.012 0.000 0.215 126 A C 2.418 179.793 177.584 -0.349 0.000 1.186 126 A CA 1.688 53.604 52.037 -0.202 0.000 0.616 126 A CB -0.803 18.141 19.000 -0.093 0.000 0.823 126 A HN 0.409 nan 8.150 nan 0.000 0.442 127 A N -0.217 122.135 122.820 -0.782 0.000 1.902 127 A HA -0.197 4.130 4.320 0.012 0.000 0.217 127 A C 1.782 178.941 177.584 -0.708 0.000 1.181 127 A CA 1.896 53.119 52.037 -1.357 0.000 0.623 127 A CB -0.614 17.059 19.000 -2.212 0.000 0.818 127 A HN 0.431 nan 8.150 nan 0.000 0.443 128 D N -0.731 119.408 120.400 -0.435 0.000 2.310 128 D HA -0.087 4.560 4.640 0.012 0.000 0.212 128 D C 2.071 178.278 176.300 -0.154 0.000 0.965 128 D CA 1.783 55.669 54.000 -0.190 0.000 0.879 128 D CB -0.096 40.549 40.800 -0.259 0.000 0.921 128 D HN 0.666 nan 8.370 nan 0.000 0.510 129 T N -3.055 111.388 114.554 -0.186 0.000 3.040 129 T HA 0.143 4.501 4.350 0.012 0.000 0.252 129 T C 1.727 176.376 174.700 -0.084 0.000 1.064 129 T CA 0.191 62.219 62.100 -0.120 0.000 1.110 129 T CB 0.428 69.223 68.868 -0.121 0.000 0.921 129 T HN -0.006 nan 8.240 nan 0.000 0.480 130 K N 0.866 121.219 120.400 -0.080 0.000 2.387 130 K HA 0.311 4.639 4.320 0.012 0.000 0.197 130 K C 0.997 177.669 176.600 0.120 0.000 1.127 130 K CA -0.047 56.263 56.287 0.038 0.000 0.950 130 K CB 0.416 32.983 32.500 0.112 0.000 1.017 130 K HN 0.206 nan 8.250 nan 0.000 0.519 131 S N 0.622 116.305 115.700 -0.028 0.000 2.558 131 S HA -0.076 4.402 4.470 0.012 0.000 0.293 131 S C 1.074 175.725 174.600 0.085 0.000 1.292 131 S CA -0.384 57.813 58.200 -0.005 0.000 1.063 131 S CB 0.312 63.362 63.200 -0.250 0.000 0.831 131 S HN 0.332 nan 8.310 nan 0.000 0.499 132 C N 4.080 123.437 119.300 0.094 0.000 2.673 132 C HA 0.295 4.762 4.460 0.012 0.000 0.264 132 C C 1.174 176.207 174.990 0.072 0.000 1.304 132 C CA -0.487 58.584 59.018 0.088 0.000 1.727 132 C CB -2.087 25.672 27.740 0.032 0.000 1.932 132 C HN 0.944 nan 8.230 nan 0.000 0.563 133 C N -1.284 118.067 119.300 0.085 0.000 3.154 133 C HA 0.619 5.086 4.460 0.012 0.000 0.312 133 C C -1.023 174.063 174.990 0.160 0.000 1.349 133 C CA -0.993 58.079 59.018 0.089 0.000 1.518 133 C CB 0.307 28.081 27.740 0.057 0.000 1.934 133 C HN 0.254 nan 8.230 nan 0.000 0.462 134 D N 1.105 121.567 120.400 0.103 0.000 2.400 134 D HA 0.460 5.108 4.640 0.012 0.000 0.238 134 D C -0.484 175.903 176.300 0.145 0.000 1.157 134 D CA 1.024 55.067 54.000 0.072 0.000 0.889 134 D CB 0.329 41.101 40.800 -0.048 0.000 1.199 134 D HN 0.816 nan 8.370 nan 0.000 0.436 135 Y N -2.427 117.839 120.300 -0.057 0.000 2.609 135 Y HA 0.641 5.198 4.550 0.012 0.000 0.336 135 Y C -1.002 174.827 175.900 -0.118 0.000 1.129 135 Y CA -1.057 57.008 58.100 -0.058 0.000 1.040 135 Y CB 0.865 39.329 38.460 0.007 0.000 1.310 135 Y HN 0.165 nan 8.280 nan 0.000 0.460 136 S N 1.057 116.693 115.700 -0.105 0.000 2.709 136 S HA 0.845 5.322 4.470 0.012 0.000 0.302 136 S C -1.438 173.165 174.600 0.005 0.000 1.127 136 S CA -0.945 57.116 58.200 -0.231 0.000 0.905 136 S CB 1.526 64.495 63.200 -0.385 0.000 1.151 136 S HN 0.629 nan 8.310 nan 0.000 0.510 137 L N 1.448 122.700 121.223 0.048 0.000 2.408 137 L HA 0.535 4.882 4.340 0.012 0.000 0.268 137 L C -0.880 175.846 176.870 -0.240 0.000 0.986 137 L CA -0.705 54.129 54.840 -0.010 0.000 0.820 137 L CB 1.826 44.044 42.059 0.265 0.000 1.303 137 L HN 0.700 nan 8.230 nan 0.000 0.411 138 H N 0.904 119.768 119.070 -0.343 0.000 2.483 138 H HA 0.559 5.122 4.556 0.012 0.000 0.338 138 H C -0.816 174.290 175.328 -0.369 0.000 1.152 138 H CA -0.787 54.955 56.048 -0.510 0.000 1.264 138 H CB 2.264 31.532 29.762 -0.825 0.000 1.510 138 H HN 0.182 nan 8.280 nan 0.000 0.530 139 V N 2.889 122.664 119.914 -0.231 0.000 2.376 139 V HA 0.077 4.205 4.120 0.012 0.000 0.287 139 V C -0.700 175.453 176.094 0.098 0.000 1.015 139 V CA -0.817 61.450 62.300 -0.055 0.000 0.834 139 V CB 1.287 33.153 31.823 0.072 0.000 1.001 139 V HN 0.780 nan 8.190 nan 0.000 0.428 140 D N 4.473 124.930 120.400 0.095 0.000 2.317 140 D HA 0.373 5.020 4.640 0.012 0.000 0.252 140 D C 0.125 176.560 176.300 0.225 0.000 1.174 140 D CA 0.094 54.204 54.000 0.184 0.000 0.866 140 D CB 1.336 42.265 40.800 0.214 0.000 1.127 140 D HN 0.398 nan 8.370 nan 0.000 0.467 141 I N 2.612 123.362 120.570 0.300 0.000 2.256 141 I HA 0.017 4.195 4.170 0.012 0.000 0.294 141 I C 1.603 177.927 176.117 0.345 0.000 1.127 141 I CA -0.161 61.337 61.300 0.329 0.000 1.247 141 I CB 0.300 38.561 38.000 0.435 0.000 1.460 141 I HN 0.387 nan 8.210 nan 0.000 0.511 142 T N 0.411 115.100 114.554 0.225 0.000 3.072 142 T HA 0.007 4.364 4.350 0.012 0.000 0.266 142 T C 0.612 175.488 174.700 0.292 0.000 1.127 142 T CA 0.387 62.561 62.100 0.124 0.000 1.107 142 T CB -0.177 68.641 68.868 -0.084 0.000 0.910 142 T HN 0.619 nan 8.240 nan 0.000 0.513 143 S N -1.208 114.696 115.700 0.339 0.000 2.580 143 S HA 0.276 4.753 4.470 0.012 0.000 0.281 143 S C -1.617 173.199 174.600 0.359 0.000 1.129 143 S CA -1.119 57.295 58.200 0.356 0.000 0.862 143 S CB 0.003 63.394 63.200 0.319 0.000 1.090 143 S HN 0.399 nan 8.310 nan 0.000 0.451 144 W N 5.026 126.373 121.300 0.078 0.000 1.611 144 W HA 0.309 4.976 4.660 0.012 0.000 0.395 144 W C -0.523 175.963 176.519 -0.056 0.000 0.698 144 W CA -0.692 56.620 57.345 -0.055 0.000 1.845 144 W CB -0.039 29.403 29.460 -0.030 0.000 1.818 144 W HN 0.784 nan 8.180 nan 0.000 0.270 145 Y N -0.407 119.842 120.300 -0.085 0.000 2.326 145 Y HA 0.245 4.802 4.550 0.012 0.000 0.333 145 Y C 0.118 175.898 175.900 -0.200 0.000 1.240 145 Y CA -0.979 57.069 58.100 -0.088 0.000 1.365 145 Y CB 0.192 38.617 38.460 -0.057 0.000 1.289 145 Y HN 0.118 nan 8.280 nan 0.000 0.548 146 D N 1.306 121.732 120.400 0.043 0.000 2.450 146 D HA 0.345 4.992 4.640 0.012 0.000 0.247 146 D C 1.001 177.286 176.300 -0.025 0.000 1.162 146 D CA 2.047 56.011 54.000 -0.060 0.000 0.879 146 D CB 0.167 40.969 40.800 0.004 0.000 1.163 146 D HN 1.004 nan 8.370 nan 0.000 0.472 147 G N 2.058 110.735 108.800 -0.206 0.000 2.179 147 G HA2 -0.277 3.690 3.960 0.012 0.000 0.220 147 G HA3 -0.277 3.690 3.960 0.012 0.000 0.220 147 G C 1.039 175.747 174.900 -0.320 0.000 0.990 147 G CA 0.125 45.138 45.100 -0.145 0.000 0.646 147 G HN 0.617 nan 8.290 nan 0.000 0.517 148 V N 0.887 120.318 119.914 -0.805 0.000 2.515 148 V HA -0.043 4.085 4.120 0.012 0.000 0.250 148 V C 2.792 178.432 176.094 -0.758 0.000 1.058 148 V CA 2.943 64.584 62.300 -1.098 0.000 1.064 148 V CB -0.401 30.354 31.823 -1.781 0.000 0.675 148 V HN 0.541 nan 8.190 nan 0.000 0.461 149 R N -0.257 119.769 120.500 -0.790 0.000 2.080 149 R HA -0.215 4.132 4.340 0.012 0.000 0.236 149 R C 2.220 178.395 176.300 -0.207 0.000 1.137 149 R CA 2.125 57.805 56.100 -0.700 0.000 0.943 149 R CB -0.437 29.326 30.300 -0.896 0.000 0.846 149 R HN 0.484 nan 8.270 nan 0.000 0.431 150 E N 0.715 120.809 120.200 -0.176 0.000 2.070 150 E HA -0.201 4.156 4.350 0.012 0.000 0.197 150 E C 1.866 178.444 176.600 -0.037 0.000 1.004 150 E CA 1.493 57.860 56.400 -0.055 0.000 0.805 150 E CB -0.100 29.569 29.700 -0.051 0.000 0.744 150 E HN 0.395 nan 8.360 nan 0.000 0.451 151 E N 0.016 120.174 120.200 -0.069 0.000 2.106 151 E HA -0.139 4.218 4.350 0.012 0.000 0.192 151 E C 2.186 178.763 176.600 -0.039 0.000 0.984 151 E CA 0.656 57.037 56.400 -0.032 0.000 0.806 151 E CB -0.146 29.557 29.700 0.006 0.000 0.750 151 E HN 0.242 nan 8.360 nan 0.000 0.458 152 L N 1.058 122.235 121.223 -0.077 0.000 2.017 152 L HA -0.212 4.136 4.340 0.012 0.000 0.208 152 L C 2.355 179.192 176.870 -0.055 0.000 1.073 152 L CA 1.311 56.090 54.840 -0.103 0.000 0.745 152 L CB -0.390 41.609 42.059 -0.099 0.000 0.894 152 L HN 0.116 nan 8.230 nan 0.000 0.432 153 E N -0.442 119.773 120.200 0.024 0.000 2.118 153 E HA -0.211 4.146 4.350 0.012 0.000 0.195 153 E C 2.243 178.833 176.600 -0.018 0.000 0.992 153 E CA 1.420 57.822 56.400 0.003 0.000 0.804 153 E CB -0.119 29.616 29.700 0.058 0.000 0.741 153 E HN 0.299 nan 8.360 nan 0.000 0.458 154 V N 1.324 121.227 119.914 -0.018 0.000 2.358 154 V HA -0.231 3.896 4.120 0.012 0.000 0.246 154 V C 2.313 178.365 176.094 -0.071 0.000 1.047 154 V CA 1.322 63.601 62.300 -0.035 0.000 1.035 154 V CB -0.401 31.403 31.823 -0.032 0.000 0.658 154 V HN 0.240 nan 8.190 nan 0.000 0.452 155 L N -0.503 120.675 121.223 -0.075 0.000 2.042 155 L HA -0.187 4.161 4.340 0.012 0.000 0.210 155 L C 2.443 179.286 176.870 -0.046 0.000 1.076 155 L CA 1.295 56.055 54.840 -0.134 0.000 0.749 155 L CB -0.608 41.455 42.059 0.007 0.000 0.893 155 L HN 0.190 nan 8.230 nan 0.000 0.432 156 V N -0.737 119.207 119.914 0.051 0.000 2.283 156 V HA -0.284 3.844 4.120 0.012 0.000 0.243 156 V C 2.363 178.450 176.094 -0.011 0.000 1.039 156 V CA 1.963 64.293 62.300 0.051 0.000 1.016 156 V CB -0.404 31.426 31.823 0.011 0.000 0.650 156 V HN 0.526 nan 8.190 nan 0.000 0.449 157 Q N -0.826 118.961 119.800 -0.023 0.000 2.096 157 Q HA -0.168 4.179 4.340 0.012 0.000 0.197 157 Q C 1.662 177.652 176.000 -0.018 0.000 0.964 157 Q CA 1.622 57.415 55.803 -0.017 0.000 0.838 157 Q CB 0.104 28.834 28.738 -0.013 0.000 0.906 157 Q HN 0.636 nan 8.270 nan 0.000 0.444 158 D N -0.215 120.166 120.400 -0.033 0.000 2.338 158 D HA -0.026 4.622 4.640 0.012 0.000 0.224 158 D C 1.441 177.712 176.300 -0.049 0.000 0.967 158 D CA 0.567 54.547 54.000 -0.033 0.000 0.896 158 D CB 0.232 41.011 40.800 -0.034 0.000 1.028 158 D HN 0.076 nan 8.370 nan 0.000 0.493 159 K N 0.296 120.622 120.400 -0.123 0.000 2.426 159 K HA 0.171 4.498 4.320 0.012 0.000 0.193 159 K C 1.076 177.663 176.600 -0.021 0.000 1.028 159 K CA 0.431 56.603 56.287 -0.192 0.000 1.047 159 K CB 0.565 32.664 32.500 -0.669 0.000 0.821 159 K HN 0.181 nan 8.250 nan 0.000 0.513 160 G N 1.507 110.306 108.800 -0.002 0.000 2.182 160 G HA2 -0.213 3.754 3.960 0.012 0.000 0.248 160 G HA3 -0.213 3.754 3.960 0.012 0.000 0.248 160 G C -0.183 174.740 174.900 0.039 0.000 1.042 160 G CA 0.121 45.250 45.100 0.047 0.000 0.775 160 G HN 0.098 nan 8.290 nan 0.000 0.501 161 V N 1.213 121.109 119.914 -0.030 0.000 2.347 161 V HA 0.473 4.601 4.120 0.012 0.000 0.280 161 V C 0.724 176.755 176.094 -0.105 0.000 1.021 161 V CA -0.140 62.091 62.300 -0.116 0.000 0.847 161 V CB 1.607 33.289 31.823 -0.236 0.000 0.990 161 V HN 0.562 nan 8.190 nan 0.000 0.444 162 N N 2.010 120.625 118.700 -0.140 0.000 2.187 162 N HA 0.056 4.803 4.740 0.012 0.000 0.212 162 N C 0.014 175.503 175.510 -0.036 0.000 1.152 162 N CA -0.103 52.937 53.050 -0.016 0.000 0.872 162 N CB 0.807 39.289 38.487 -0.007 0.000 1.025 162 N HN 0.571 nan 8.380 nan 0.000 0.514 163 S N -0.381 115.093 115.700 -0.377 0.000 2.557 163 S HA 0.753 5.231 4.470 0.012 0.000 0.291 163 S C -1.144 173.017 174.600 -0.732 0.000 1.116 163 S CA -0.796 57.248 58.200 -0.260 0.000 0.992 163 S CB 0.738 63.964 63.200 0.044 0.000 1.028 163 S HN 0.058 nan 8.310 nan 0.000 0.484 164 F N 0.792 120.733 119.950 -0.016 0.000 2.578 164 F HA 0.590 5.124 4.527 0.012 0.000 0.311 164 F C 0.007 175.796 175.800 -0.019 0.000 1.094 164 F CA -0.677 57.327 58.000 0.006 0.000 0.923 164 F CB 2.270 41.309 39.000 0.065 0.000 1.230 164 F HN 0.698 nan 8.300 nan 0.000 0.450 165 Q N 2.544 122.432 119.800 0.146 0.000 2.312 165 Q HA 0.774 5.122 4.340 0.012 0.000 0.263 165 Q C -1.525 174.513 176.000 0.065 0.000 0.995 165 Q CA -0.924 54.913 55.803 0.056 0.000 0.853 165 Q CB 2.406 31.145 28.738 0.001 0.000 1.300 165 Q HN 0.702 nan 8.270 nan 0.000 0.448 166 V N 0.584 120.528 119.914 0.051 0.000 2.769 166 V HA 0.600 4.727 4.120 0.012 0.000 0.312 166 V C -1.396 174.730 176.094 0.054 0.000 1.061 166 V CA -0.804 61.582 62.300 0.143 0.000 0.931 166 V CB 1.200 33.173 31.823 0.251 0.000 1.010 166 V HN 0.704 nan 8.190 nan 0.000 0.433 167 Y N 2.696 123.147 120.300 0.253 0.000 2.361 167 Y HA 0.644 5.201 4.550 0.012 0.000 0.332 167 Y C 1.038 177.074 175.900 0.226 0.000 1.101 167 Y CA -0.911 57.353 58.100 0.273 0.000 1.137 167 Y CB 2.165 40.811 38.460 0.309 0.000 1.207 167 Y HN 0.586 nan 8.280 nan 0.000 0.463 168 M N 1.145 120.963 119.600 0.363 0.000 2.331 168 M HA 0.353 4.840 4.480 0.012 0.000 0.266 168 M C 0.476 176.873 176.300 0.162 0.000 1.055 168 M CA 0.166 55.603 55.300 0.229 0.000 1.048 168 M CB 0.720 33.436 32.600 0.194 0.000 1.460 168 M HN 0.711 nan 8.290 nan 0.000 0.519 169 A N -1.096 121.807 122.820 0.139 0.000 2.468 169 A HA 0.646 4.973 4.320 0.012 0.000 0.277 169 A C -0.860 176.674 177.584 -0.084 0.000 1.203 169 A CA -0.412 51.550 52.037 -0.124 0.000 0.932 169 A CB 0.274 19.017 19.000 -0.428 0.000 1.438 169 A HN 0.432 nan 8.150 nan 0.000 0.468 170 Y N -1.549 118.742 120.300 -0.015 0.000 3.165 170 Y HA -0.144 4.414 4.550 0.012 0.000 0.187 170 Y C 0.476 176.330 175.900 -0.078 0.000 1.678 170 Y CA 0.790 58.829 58.100 -0.101 0.000 1.249 170 Y CB -1.839 36.484 38.460 -0.228 0.000 1.499 170 Y HN 0.762 nan 8.280 nan 0.000 0.461 171 K N 1.838 122.258 120.400 0.034 0.000 2.511 171 K HA -0.008 4.319 4.320 0.012 0.000 0.280 171 K C 0.764 177.375 176.600 0.018 0.000 1.008 171 K CA 1.164 57.469 56.287 0.030 0.000 1.050 171 K CB 0.214 32.719 32.500 0.009 0.000 0.889 171 K HN 0.482 nan 8.250 nan 0.000 0.484 172 D N 1.228 121.644 120.400 0.028 0.000 3.046 172 D HA -0.234 4.413 4.640 0.012 0.000 0.210 172 D C 0.325 176.618 176.300 -0.012 0.000 1.124 172 D CA 1.277 55.286 54.000 0.015 0.000 0.986 172 D CB -0.659 40.141 40.800 0.000 0.000 1.118 172 D HN 0.451 nan 8.370 nan 0.000 0.416 173 L N -1.488 119.712 121.223 -0.039 0.000 2.919 173 L HA 0.176 4.524 4.340 0.012 0.000 0.169 173 L C 1.347 178.174 176.870 -0.071 0.000 1.228 173 L CA 1.102 55.831 54.840 -0.183 0.000 0.862 173 L CB -0.211 41.591 42.059 -0.428 0.000 1.313 173 L HN -0.047 nan 8.230 nan 0.000 0.526 174 Y N -0.567 119.723 120.300 -0.016 0.000 2.430 174 Y HA 0.387 4.944 4.550 0.012 0.000 0.254 174 Y C 0.861 176.835 175.900 0.123 0.000 1.088 174 Y CA -0.883 57.189 58.100 -0.046 0.000 1.267 174 Y CB -0.618 37.559 38.460 -0.471 0.000 1.204 174 Y HN 0.257 nan 8.280 nan 0.000 0.515 175 Q N 1.613 121.581 119.800 0.281 0.000 2.304 175 Q HA 0.037 4.384 4.340 0.012 0.000 0.315 175 Q C -0.501 175.620 176.000 0.201 0.000 1.075 175 Q CA 0.606 56.550 55.803 0.236 0.000 0.988 175 Q CB 0.353 29.178 28.738 0.145 0.000 1.146 175 Q HN 0.254 nan 8.270 nan 0.000 0.383 176 M N 2.508 122.222 119.600 0.190 0.000 2.508 176 M HA 0.274 4.761 4.480 0.012 0.000 0.327 176 M C -0.033 176.305 176.300 0.064 0.000 1.160 176 M CA -0.609 54.769 55.300 0.130 0.000 0.980 176 M CB 1.973 34.643 32.600 0.117 0.000 1.693 176 M HN 0.833 nan 8.290 nan 0.000 0.452 177 S N 0.837 116.556 115.700 0.032 0.000 2.624 177 S HA 0.150 4.628 4.470 0.012 0.000 0.263 177 S C 0.428 175.001 174.600 -0.045 0.000 1.287 177 S CA -0.540 57.659 58.200 -0.001 0.000 0.990 177 S CB 0.658 63.857 63.200 -0.002 0.000 0.950 177 S HN 0.688 nan 8.310 nan 0.000 0.561 178 D N 1.022 121.388 120.400 -0.057 0.000 2.144 178 D HA -0.038 4.609 4.640 0.012 0.000 0.199 178 D C 2.094 178.335 176.300 -0.098 0.000 0.984 178 D CA 1.335 55.280 54.000 -0.092 0.000 0.834 178 D CB -0.584 40.166 40.800 -0.083 0.000 0.955 178 D HN 0.542 nan 8.370 nan 0.000 0.465 179 S N 0.678 116.327 115.700 -0.085 0.000 2.368 179 S HA -0.168 4.309 4.470 0.012 0.000 0.225 179 S C 1.946 176.497 174.600 -0.081 0.000 1.030 179 S CA 0.948 59.094 58.200 -0.090 0.000 0.999 179 S CB -0.149 63.007 63.200 -0.075 0.000 0.844 179 S HN 0.369 nan 8.310 nan 0.000 0.459 180 Q N 0.434 120.172 119.800 -0.103 0.000 2.119 180 Q HA 0.039 4.387 4.340 0.012 0.000 0.201 180 Q C 2.224 178.033 176.000 -0.318 0.000 0.972 180 Q CA 0.876 56.561 55.803 -0.196 0.000 0.847 180 Q CB -0.324 28.347 28.738 -0.112 0.000 0.903 180 Q HN 0.461 nan 8.270 nan 0.000 0.433 181 L N -0.487 120.581 121.223 -0.258 0.000 2.012 181 L HA -0.239 4.109 4.340 0.012 0.000 0.210 181 L C 2.400 178.947 176.870 -0.538 0.000 1.073 181 L CA 1.422 56.015 54.840 -0.413 0.000 0.748 181 L CB -0.543 41.249 42.059 -0.445 0.000 0.891 181 L HN 0.270 nan 8.230 nan 0.000 0.431 182 Y N 0.880 120.902 120.300 -0.463 0.000 2.128 182 Y HA -0.330 4.228 4.550 0.012 0.000 0.284 182 Y C 2.665 178.447 175.900 -0.197 0.000 1.154 182 Y CA 2.150 60.054 58.100 -0.327 0.000 1.149 182 Y CB -0.154 38.180 38.460 -0.210 0.000 0.976 182 Y HN 0.228 nan 8.280 nan 0.000 0.505 183 E N -0.189 120.023 120.200 0.022 0.000 2.077 183 E HA -0.205 4.152 4.350 0.012 0.000 0.193 183 E C 2.223 178.705 176.600 -0.197 0.000 0.989 183 E CA 1.146 57.524 56.400 -0.037 0.000 0.800 183 E CB -0.328 29.308 29.700 -0.107 0.000 0.746 183 E HN 0.546 nan 8.360 nan 0.000 0.452 184 A N 0.315 122.840 122.820 -0.492 0.000 1.898 184 A HA -0.110 4.217 4.320 0.012 0.000 0.216 184 A C 1.874 179.481 177.584 0.038 0.000 1.181 184 A CA 1.002 52.698 52.037 -0.568 0.000 0.620 184 A CB -0.720 17.767 19.000 -0.855 0.000 0.819 184 A HN 0.326 nan 8.150 nan 0.000 0.442 185 F N 0.984 120.813 119.950 -0.202 0.000 2.134 185 F HA -0.126 4.408 4.527 0.012 0.000 0.299 185 F C 2.781 178.515 175.800 -0.110 0.000 1.097 185 F CA 1.539 59.460 58.000 -0.131 0.000 1.264 185 F CB -1.413 37.488 39.000 -0.164 0.000 1.001 185 F HN 0.156 nan 8.300 nan 0.000 0.479 186 T N 0.175 114.760 114.554 0.051 0.000 2.708 186 T HA -0.235 4.123 4.350 0.012 0.000 0.266 186 T C 1.832 176.598 174.700 0.110 0.000 1.037 186 T CA 1.479 63.588 62.100 0.015 0.000 1.146 186 T CB -0.722 68.124 68.868 -0.035 0.000 0.865 186 T HN 0.165 nan 8.240 nan 0.000 0.435 187 F N 1.516 121.485 119.950 0.032 0.000 2.113 187 F HA 0.072 4.606 4.527 0.012 0.000 0.297 187 F C 1.951 177.767 175.800 0.028 0.000 1.103 187 F CA 0.932 58.974 58.000 0.070 0.000 1.248 187 F CB -0.519 38.593 39.000 0.187 0.000 0.999 187 F HN 0.036 nan 8.300 nan 0.000 0.475 188 L N 0.326 121.568 121.223 0.031 0.000 2.083 188 L HA -0.250 4.098 4.340 0.012 0.000 0.209 188 L C 2.572 179.352 176.870 -0.150 0.000 1.083 188 L CA 1.766 56.535 54.840 -0.117 0.000 0.752 188 L CB -0.769 41.284 42.059 -0.009 0.000 0.899 188 L HN 0.148 nan 8.230 nan 0.000 0.433 189 K N 0.457 120.826 120.400 -0.051 0.000 2.057 189 K HA -0.150 4.178 4.320 0.012 0.000 0.207 189 K C 2.073 178.655 176.600 -0.031 0.000 1.049 189 K CA 1.432 57.744 56.287 0.041 0.000 0.931 189 K CB -0.329 32.221 32.500 0.082 0.000 0.714 189 K HN 0.301 nan 8.250 nan 0.000 0.440 190 G N 1.432 110.165 108.800 -0.112 0.000 2.442 190 G HA2 -0.213 3.754 3.960 0.012 0.000 0.219 190 G HA3 -0.213 3.754 3.960 0.012 0.000 0.219 190 G C 1.389 176.159 174.900 -0.216 0.000 1.141 190 G CA 0.794 45.816 45.100 -0.130 0.000 0.763 190 G HN 0.277 nan 8.290 nan 0.000 0.554 191 L N 0.379 121.344 121.223 -0.430 0.000 2.554 191 L HA 0.256 4.604 4.340 0.012 0.000 0.226 191 L C 1.911 178.309 176.870 -0.786 0.000 1.137 191 L CA 0.325 54.880 54.840 -0.475 0.000 0.863 191 L CB -0.207 41.553 42.059 -0.497 0.000 0.985 191 L HN 0.347 nan 8.230 nan 0.000 0.451 192 G N 0.809 109.001 108.800 -1.013 0.000 2.198 192 G HA2 -0.234 3.733 3.960 0.012 0.000 0.257 192 G HA3 -0.234 3.733 3.960 0.012 0.000 0.257 192 G C 0.283 174.639 174.900 -0.907 0.000 1.042 192 G CA 0.181 44.163 45.100 -1.864 0.000 0.791 192 G HN 0.511 nan 8.290 nan 0.000 0.502 193 A N -1.059 121.563 122.820 -0.331 0.000 2.252 193 A HA 0.826 5.153 4.320 0.012 0.000 0.305 193 A C 0.500 178.140 177.584 0.093 0.000 1.097 193 A CA -0.076 51.948 52.037 -0.022 0.000 0.849 193 A CB 1.297 20.402 19.000 0.176 0.000 1.142 193 A HN 1.178 nan 8.150 nan 0.000 0.499 194 V N 1.708 121.678 119.914 0.093 0.000 2.385 194 V HA 0.207 4.335 4.120 0.012 0.000 0.269 194 V C -0.120 175.976 176.094 0.002 0.000 1.043 194 V CA 0.100 62.400 62.300 -0.001 0.000 0.906 194 V CB 0.471 32.249 31.823 -0.074 0.000 0.995 194 V HN 0.581 nan 8.190 nan 0.000 0.467 195 I N 6.473 127.003 120.570 -0.066 0.000 2.322 195 I HA 0.243 4.420 4.170 0.012 0.000 0.292 195 I C -0.410 175.653 176.117 -0.090 0.000 1.060 195 I CA -0.193 61.037 61.300 -0.117 0.000 1.309 195 I CB 0.803 38.581 38.000 -0.369 0.000 1.415 195 I HN 0.368 nan 8.210 nan 0.000 0.492 196 L N 7.745 128.942 121.223 -0.043 0.000 2.343 196 L HA 0.560 4.907 4.340 0.012 0.000 0.275 196 L C -0.127 176.786 176.870 0.071 0.000 1.056 196 L CA -0.410 54.446 54.840 0.027 0.000 0.804 196 L CB 1.735 43.744 42.059 -0.083 0.000 1.203 196 L HN 0.236 nan 8.230 nan 0.000 0.440 197 V N 1.482 121.481 119.914 0.142 0.000 2.709 197 V HA 0.320 4.447 4.120 0.012 0.000 0.308 197 V C -0.735 175.453 176.094 0.157 0.000 1.062 197 V CA -0.760 61.634 62.300 0.157 0.000 0.901 197 V CB 1.750 33.705 31.823 0.219 0.000 1.003 197 V HN 0.669 nan 8.190 nan 0.000 0.425 198 H N 4.150 123.241 119.070 0.034 0.000 2.741 198 H HA 0.657 5.221 4.556 0.012 0.000 0.282 198 H C -0.287 175.129 175.328 0.147 0.000 1.122 198 H CA -0.215 55.885 56.048 0.086 0.000 1.293 198 H CB 1.266 31.072 29.762 0.072 0.000 1.415 198 H HN 0.801 nan 8.280 nan 0.000 0.472 199 A N 5.746 128.688 122.820 0.203 0.000 2.280 199 A HA 0.487 4.814 4.320 0.012 0.000 0.320 199 A C -0.448 177.236 177.584 0.168 0.000 1.366 199 A CA -0.505 51.653 52.037 0.201 0.000 0.938 199 A CB 0.362 19.449 19.000 0.146 0.000 1.157 199 A HN 0.846 nan 8.150 nan 0.000 0.536 200 E N 1.474 121.789 120.200 0.193 0.000 2.375 200 E HA 0.122 4.479 4.350 0.012 0.000 0.280 200 E C -1.362 175.283 176.600 0.075 0.000 0.972 200 E CA -0.923 55.544 56.400 0.112 0.000 0.782 200 E CB 1.575 31.339 29.700 0.106 0.000 1.229 200 E HN 0.600 nan 8.360 nan 0.000 0.439 201 N N 1.460 120.184 118.700 0.040 0.000 2.415 201 N HA 0.057 4.805 4.740 0.012 0.000 0.250 201 N C 0.728 176.235 175.510 -0.005 0.000 1.127 201 N CA 0.252 53.318 53.050 0.026 0.000 0.945 201 N CB 1.201 39.702 38.487 0.024 0.000 1.196 201 N HN 0.769 nan 8.380 nan 0.000 0.499 202 G N 3.019 111.813 108.800 -0.010 0.000 2.432 202 G HA2 -0.230 3.738 3.960 0.012 0.000 0.219 202 G HA3 -0.230 3.738 3.960 0.012 0.000 0.219 202 G C 1.024 175.911 174.900 -0.023 0.000 1.135 202 G CA 0.456 45.531 45.100 -0.042 0.000 0.767 202 G HN 0.541 nan 8.290 nan 0.000 0.550 203 D N 0.610 121.007 120.400 -0.004 0.000 2.097 203 D HA -0.043 4.604 4.640 0.012 0.000 0.197 203 D C 2.639 178.937 176.300 -0.004 0.000 0.984 203 D CA 0.496 54.495 54.000 -0.002 0.000 0.826 203 D CB -0.268 40.534 40.800 0.003 0.000 0.973 203 D HN 0.294 nan 8.370 nan 0.000 0.460 204 L N 0.415 121.636 121.223 -0.004 0.000 2.201 204 L HA -0.039 4.308 4.340 0.012 0.000 0.212 204 L C 2.447 179.312 176.870 -0.009 0.000 1.105 204 L CA 0.430 55.268 54.840 -0.003 0.000 0.775 204 L CB -0.163 41.897 42.059 0.000 0.000 0.913 204 L HN 0.005 nan 8.230 nan 0.000 0.440 205 I N -0.065 120.493 120.570 -0.020 0.000 2.286 205 I HA -0.222 3.955 4.170 0.012 0.000 0.245 205 I C 2.802 178.913 176.117 -0.010 0.000 1.104 205 I CA 1.000 62.283 61.300 -0.029 0.000 1.397 205 I CB -0.365 37.597 38.000 -0.064 0.000 1.072 205 I HN 0.178 nan 8.210 nan 0.000 0.417 206 A N 0.224 123.036 122.820 -0.013 0.000 1.933 206 A HA -0.225 4.102 4.320 0.012 0.000 0.218 206 A C 2.270 179.856 177.584 0.003 0.000 1.175 206 A CA 1.375 53.409 52.037 -0.005 0.000 0.628 206 A CB -0.399 18.595 19.000 -0.009 0.000 0.814 206 A HN 0.383 nan 8.150 nan 0.000 0.444 207 Q N -0.359 119.442 119.800 0.003 0.000 2.046 207 Q HA -0.127 4.220 4.340 0.012 0.000 0.200 207 Q C 1.909 177.918 176.000 0.016 0.000 0.975 207 Q CA 1.323 57.130 55.803 0.007 0.000 0.836 207 Q CB -0.409 28.332 28.738 0.004 0.000 0.896 207 Q HN 0.659 nan 8.270 nan 0.000 0.428 208 E N 0.933 121.144 120.200 0.018 0.000 2.150 208 E HA -0.140 4.218 4.350 0.012 0.000 0.193 208 E C 2.028 178.668 176.600 0.067 0.000 0.985 208 E CA 0.650 57.067 56.400 0.028 0.000 0.814 208 E CB 0.040 29.746 29.700 0.010 0.000 0.752 208 E HN 0.447 nan 8.360 nan 0.000 0.466 209 Q N 0.702 120.551 119.800 0.083 0.000 2.030 209 Q HA -0.159 4.189 4.340 0.012 0.000 0.204 209 Q C 2.233 178.287 176.000 0.091 0.000 0.986 209 Q CA 1.444 57.341 55.803 0.156 0.000 0.843 209 Q CB -0.055 28.742 28.738 0.097 0.000 0.904 209 Q HN 0.154 nan 8.270 nan 0.000 0.420 210 K N 0.351 120.770 120.400 0.032 0.000 2.001 210 K HA -0.229 4.099 4.320 0.012 0.000 0.214 210 K C 2.181 178.799 176.600 0.030 0.000 1.050 210 K CA 1.475 57.767 56.287 0.010 0.000 0.934 210 K CB -0.290 32.210 32.500 0.001 0.000 0.718 210 K HN 0.094 nan 8.250 nan 0.000 0.443 211 R N 0.868 121.390 120.500 0.037 0.000 2.103 211 R HA -0.172 4.176 4.340 0.012 0.000 0.242 211 R C 2.186 178.521 176.300 0.059 0.000 1.142 211 R CA 1.554 57.677 56.100 0.038 0.000 0.960 211 R CB -0.131 30.188 30.300 0.031 0.000 0.858 211 R HN 0.134 nan 8.270 nan 0.000 0.439 212 I N 0.976 121.603 120.570 0.096 0.000 2.315 212 I HA -0.244 3.934 4.170 0.012 0.000 0.248 212 I C 2.308 178.521 176.117 0.160 0.000 1.117 212 I CA 1.191 62.570 61.300 0.132 0.000 1.404 212 I CB -0.955 37.152 38.000 0.178 0.000 1.071 212 I HN 0.309 nan 8.210 nan 0.000 0.419 213 L N 0.339 121.649 121.223 0.144 0.000 2.093 213 L HA -0.152 4.195 4.340 0.012 0.000 0.208 213 L C 2.556 179.451 176.870 0.041 0.000 1.085 213 L CA 1.030 55.913 54.840 0.072 0.000 0.755 213 L CB -0.520 41.509 42.059 -0.050 0.000 0.904 213 L HN 0.255 nan 8.230 nan 0.000 0.435 214 E N 0.071 120.290 120.200 0.032 0.000 2.160 214 E HA -0.247 4.111 4.350 0.012 0.000 0.195 214 E C 2.096 178.713 176.600 0.028 0.000 0.991 214 E CA 1.321 57.734 56.400 0.021 0.000 0.810 214 E CB -0.217 29.493 29.700 0.017 0.000 0.742 214 E HN 0.602 nan 8.360 nan 0.000 0.466 215 M N -0.827 118.798 119.600 0.043 0.000 2.562 215 M HA 0.044 4.531 4.480 0.012 0.000 0.257 215 M C 1.341 177.669 176.300 0.046 0.000 1.099 215 M CA 0.996 56.321 55.300 0.043 0.000 1.099 215 M CB 0.362 32.992 32.600 0.049 0.000 1.427 215 M HN 0.285 nan 8.290 nan 0.000 0.489 216 G N 1.284 110.116 108.800 0.054 0.000 2.176 216 G HA2 -0.198 3.769 3.960 0.012 0.000 0.232 216 G HA3 -0.198 3.769 3.960 0.012 0.000 0.232 216 G C 0.106 175.052 174.900 0.077 0.000 0.986 216 G CA -0.567 44.565 45.100 0.053 0.000 0.643 216 G HN 0.432 nan 8.290 nan 0.000 0.522 217 I N 2.825 123.459 120.570 0.105 0.000 2.294 217 I HA 0.283 4.460 4.170 0.012 0.000 0.295 217 I C 1.638 177.902 176.117 0.245 0.000 1.098 217 I CA 0.680 62.056 61.300 0.128 0.000 1.277 217 I CB 0.935 38.989 38.000 0.091 0.000 1.434 217 I HN 0.259 nan 8.210 nan 0.000 0.498 218 T N 0.652 115.340 114.554 0.224 0.000 3.010 218 T HA 0.187 4.544 4.350 0.012 0.000 0.257 218 T C 0.927 175.866 174.700 0.398 0.000 1.020 218 T CA -0.166 62.121 62.100 0.313 0.000 0.938 218 T CB 0.361 69.314 68.868 0.141 0.000 1.049 218 T HN 0.514 nan 8.240 nan 0.000 0.522 219 G N 2.108 111.061 108.800 0.255 0.000 2.651 219 G HA2 0.433 4.400 3.960 0.012 0.000 0.260 219 G HA3 0.433 4.400 3.960 0.012 0.000 0.260 219 G C -1.616 173.291 174.900 0.013 0.000 1.216 219 G CA -1.376 43.851 45.100 0.212 0.000 0.913 219 G HN -0.002 nan 8.290 nan 0.000 0.535 220 P HA -0.131 nan 4.420 nan 0.000 0.218 220 P C 1.844 178.819 177.300 -0.541 0.000 1.146 220 P CA 1.411 64.335 63.100 -0.292 0.000 0.813 220 P CB 0.191 31.700 31.700 -0.318 0.000 0.778 221 E N -0.418 119.384 120.200 -0.664 0.000 2.204 221 E HA -0.132 4.226 4.350 0.012 0.000 0.195 221 E C 2.047 178.119 176.600 -0.880 0.000 0.990 221 E CA 1.785 57.512 56.400 -1.121 0.000 0.821 221 E CB -1.596 27.294 29.700 -1.351 0.000 0.750 221 E HN 0.226 nan 8.360 nan 0.000 0.477 222 G N 0.352 108.654 108.800 -0.829 0.000 2.484 222 G HA2 -0.280 3.688 3.960 0.012 0.000 0.218 222 G HA3 -0.280 3.688 3.960 0.012 0.000 0.218 222 G C 1.430 175.374 174.900 -1.595 0.000 1.130 222 G CA 0.813 45.202 45.100 -1.185 0.000 0.784 222 G HN 0.447 nan 8.290 nan 0.000 0.543 223 H N 0.988 119.219 119.070 -1.398 0.000 2.357 223 H HA 0.195 4.758 4.556 0.012 0.000 0.301 223 H C 2.617 177.558 175.328 -0.644 0.000 1.082 223 H CA 1.764 57.307 56.048 -0.843 0.000 1.342 223 H CB -0.125 29.303 29.762 -0.556 0.000 1.389 223 H HN 0.243 nan 8.280 nan 0.000 0.511 224 A N 0.609 122.951 122.820 -0.798 0.000 1.873 224 A HA -0.057 4.271 4.320 0.012 0.000 0.215 224 A C 2.471 179.867 177.584 -0.313 0.000 1.186 224 A CA 1.385 53.080 52.037 -0.570 0.000 0.616 224 A CB -0.866 17.829 19.000 -0.508 0.000 0.823 224 A HN 0.464 nan 8.150 nan 0.000 0.442 225 L N 0.689 121.730 121.223 -0.302 0.000 2.191 225 L HA -0.150 4.197 4.340 0.012 0.000 0.212 225 L C 2.533 179.312 176.870 -0.150 0.000 1.103 225 L CA 1.479 56.234 54.840 -0.141 0.000 0.769 225 L CB -0.384 41.609 42.059 -0.110 0.000 0.908 225 L HN 0.582 nan 8.230 nan 0.000 0.438 226 S N -0.987 114.570 115.700 -0.238 0.000 2.575 226 S HA 0.075 4.552 4.470 0.012 0.000 0.215 226 S C 1.086 175.605 174.600 -0.135 0.000 0.966 226 S CA -0.238 57.886 58.200 -0.128 0.000 0.911 226 S CB 0.080 63.258 63.200 -0.036 0.000 0.780 226 S HN 0.381 nan 8.310 nan 0.000 0.514 227 R N 2.036 122.418 120.500 -0.196 0.000 2.701 227 R HA 0.323 4.671 4.340 0.012 0.000 0.281 227 R C -2.919 173.318 176.300 -0.106 0.000 1.367 227 R CA -1.546 54.455 56.100 -0.165 0.000 1.510 227 R CB 0.917 31.058 30.300 -0.265 0.000 1.306 227 R HN 0.354 nan 8.270 nan 0.000 0.682 228 P HA -0.101 nan 4.420 nan 0.000 0.268 228 P C 0.247 177.539 177.300 -0.013 0.000 1.208 228 P CA 0.259 63.342 63.100 -0.028 0.000 0.777 228 P CB 0.810 32.499 31.700 -0.018 0.000 0.875 229 E N 0.937 121.138 120.200 0.001 0.000 2.267 229 E HA -0.237 4.120 4.350 0.012 0.000 0.197 229 E C 0.946 177.552 176.600 0.010 0.000 0.998 229 E CA 1.162 57.568 56.400 0.011 0.000 0.830 229 E CB -0.428 29.282 29.700 0.016 0.000 0.751 229 E HN 0.362 nan 8.360 nan 0.000 0.491 230 E N 1.024 121.226 120.200 0.004 0.000 2.204 230 E HA -0.088 4.270 4.350 0.012 0.000 0.195 230 E C 1.914 178.527 176.600 0.021 0.000 0.990 230 E CA 0.924 57.329 56.400 0.009 0.000 0.821 230 E CB -0.096 29.606 29.700 0.004 0.000 0.750 230 E HN 0.382 nan 8.360 nan 0.000 0.477 231 L N 0.175 121.407 121.223 0.015 0.000 2.313 231 L HA -0.019 4.328 4.340 0.012 0.000 0.214 231 L C 2.424 179.316 176.870 0.036 0.000 1.119 231 L CA 0.896 55.748 54.840 0.021 0.000 0.809 231 L CB -0.246 41.814 42.059 0.002 0.000 0.933 231 L HN 0.195 nan 8.230 nan 0.000 0.449 232 E N 0.913 121.134 120.200 0.035 0.000 2.076 232 E HA -0.148 4.209 4.350 0.012 0.000 0.190 232 E C 2.269 178.906 176.600 0.062 0.000 0.979 232 E CA 0.956 57.385 56.400 0.048 0.000 0.807 232 E CB 0.123 29.845 29.700 0.038 0.000 0.761 232 E HN 0.360 nan 8.360 nan 0.000 0.454 233 A N 1.989 124.839 122.820 0.051 0.000 1.883 233 A HA -0.241 4.086 4.320 0.012 0.000 0.217 233 A C 2.181 179.828 177.584 0.105 0.000 1.186 233 A CA 1.775 53.844 52.037 0.054 0.000 0.624 233 A CB -0.719 18.293 19.000 0.020 0.000 0.822 233 A HN 0.382 nan 8.150 nan 0.000 0.444 234 E N 0.509 120.774 120.200 0.108 0.000 2.085 234 E HA -0.179 4.178 4.350 0.012 0.000 0.194 234 E C 2.183 178.876 176.600 0.155 0.000 0.994 234 E CA 1.514 58.008 56.400 0.157 0.000 0.801 234 E CB -0.414 29.349 29.700 0.104 0.000 0.743 234 E HN 0.456 nan 8.360 nan 0.000 0.453 235 A N 0.738 123.627 122.820 0.115 0.000 1.902 235 A HA -0.118 4.210 4.320 0.012 0.000 0.217 235 A C 2.613 180.280 177.584 0.139 0.000 1.181 235 A CA 1.589 53.694 52.037 0.112 0.000 0.623 235 A CB -0.708 18.358 19.000 0.110 0.000 0.818 235 A HN 0.200 nan 8.150 nan 0.000 0.443 236 V N -1.134 118.868 119.914 0.146 0.000 2.343 236 V HA -0.252 3.876 4.120 0.012 0.000 0.247 236 V C 2.258 178.487 176.094 0.226 0.000 1.051 236 V CA 2.039 64.432 62.300 0.155 0.000 1.036 236 V CB -0.875 31.015 31.823 0.113 0.000 0.654 236 V HN 0.675 nan 8.190 nan 0.000 0.451 237 F N 0.785 120.757 119.950 0.037 0.000 2.134 237 F HA -0.260 4.275 4.527 0.012 0.000 0.299 237 F C 2.764 178.584 175.800 0.035 0.000 1.097 237 F CA 1.852 59.869 58.000 0.028 0.000 1.264 237 F CB 0.030 39.041 39.000 0.018 0.000 1.001 237 F HN -0.002 nan 8.300 nan 0.000 0.479 238 R N 0.615 121.154 120.500 0.065 0.000 2.092 238 R HA -0.132 4.215 4.340 0.012 0.000 0.231 238 R C 2.267 178.566 176.300 -0.002 0.000 1.119 238 R CA 1.202 57.258 56.100 -0.074 0.000 0.970 238 R CB -0.462 29.813 30.300 -0.042 0.000 0.864 238 R HN 0.342 nan 8.270 nan 0.000 0.440 239 A N 1.099 123.980 122.820 0.102 0.000 1.877 239 A HA -0.148 4.179 4.320 0.012 0.000 0.216 239 A C 2.140 179.861 177.584 0.228 0.000 1.186 239 A CA 1.562 53.718 52.037 0.198 0.000 0.620 239 A CB -0.548 18.604 19.000 0.253 0.000 0.822 239 A HN 0.369 nan 8.150 nan 0.000 0.443 240 I N -0.222 120.453 120.570 0.175 0.000 2.286 240 I HA -0.277 3.901 4.170 0.012 0.000 0.248 240 I C 2.935 179.106 176.117 0.090 0.000 1.115 240 I CA 0.936 62.325 61.300 0.148 0.000 1.392 240 I CB -0.342 37.763 38.000 0.174 0.000 1.065 240 I HN 0.371 nan 8.210 nan 0.000 0.418 241 A N 1.217 124.042 122.820 0.009 0.000 1.877 241 A HA -0.175 4.152 4.320 0.012 0.000 0.216 241 A C 2.303 179.878 177.584 -0.016 0.000 1.186 241 A CA 1.525 53.517 52.037 -0.074 0.000 0.620 241 A CB -0.785 18.073 19.000 -0.237 0.000 0.822 241 A HN 0.370 nan 8.150 nan 0.000 0.443 242 I N -0.279 120.291 120.570 -0.000 0.000 2.226 242 I HA -0.279 3.898 4.170 0.012 0.000 0.245 242 I C 2.966 179.137 176.117 0.090 0.000 1.100 242 I CA 1.072 62.369 61.300 -0.004 0.000 1.374 242 I CB -0.376 37.501 38.000 -0.204 0.000 1.057 242 I HN 0.364 nan 8.210 nan 0.000 0.413 243 A N 0.950 123.903 122.820 0.222 0.000 1.933 243 A HA -0.120 4.207 4.320 0.012 0.000 0.218 243 A C 2.426 180.051 177.584 0.069 0.000 1.175 243 A CA 1.871 54.031 52.037 0.205 0.000 0.628 243 A CB -1.362 17.737 19.000 0.166 0.000 0.814 243 A HN 0.470 nan 8.150 nan 0.000 0.444 244 G N -0.479 108.347 108.800 0.042 0.000 2.421 244 G HA2 -0.212 3.755 3.960 0.012 0.000 0.216 244 G HA3 -0.212 3.755 3.960 0.012 0.000 0.216 244 G C 1.682 176.580 174.900 -0.004 0.000 1.171 244 G CA 0.748 45.848 45.100 0.001 0.000 0.775 244 G HN 0.407 nan 8.290 nan 0.000 0.543 245 R N 0.327 120.835 120.500 0.013 0.000 2.091 245 R HA 0.038 4.385 4.340 0.012 0.000 0.238 245 R C 2.559 178.872 176.300 0.021 0.000 1.136 245 R CA 0.872 56.992 56.100 0.032 0.000 0.959 245 R CB -0.887 29.468 30.300 0.091 0.000 0.856 245 R HN 0.460 nan 8.270 nan 0.000 0.437 246 I N 0.740 121.297 120.570 -0.022 0.000 2.617 246 I HA -0.156 4.021 4.170 0.012 0.000 0.256 246 I C 0.084 176.196 176.117 -0.008 0.000 1.167 246 I CA 0.453 61.715 61.300 -0.064 0.000 1.469 246 I CB -0.330 37.589 38.000 -0.136 0.000 1.098 246 I HN 0.246 nan 8.210 nan 0.000 0.436 247 N N 1.219 119.919 118.700 -0.000 0.000 2.688 247 N HA -0.168 4.579 4.740 0.012 0.000 0.261 247 N C -0.776 174.727 175.510 -0.012 0.000 1.116 247 N CA 0.647 53.696 53.050 -0.002 0.000 0.689 247 N CB -1.253 37.248 38.487 0.024 0.000 0.882 247 N HN 0.524 nan 8.380 nan 0.000 0.554 248 C N -0.816 118.464 119.300 -0.033 0.000 3.090 248 C HA 0.901 5.369 4.460 0.012 0.000 0.305 248 C C -2.574 172.340 174.990 -0.126 0.000 1.292 248 C CA -1.866 57.102 59.018 -0.084 0.000 1.482 248 C CB 1.389 29.098 27.740 -0.051 0.000 1.897 248 C HN 0.382 nan 8.230 nan 0.000 0.469 249 P HA 0.462 nan 4.420 nan 0.000 0.274 249 P C -0.855 176.387 177.300 -0.097 0.000 1.237 249 P CA -0.145 62.885 63.100 -0.117 0.000 0.793 249 P CB 0.793 32.371 31.700 -0.203 0.000 0.977 250 V N 2.839 122.769 119.914 0.026 0.000 2.851 250 V HA 0.485 4.612 4.120 0.012 0.000 0.307 250 V C -2.057 174.153 176.094 0.193 0.000 1.129 250 V CA -0.693 61.604 62.300 -0.005 0.000 0.932 250 V CB 1.575 33.377 31.823 -0.035 0.000 1.024 250 V HN 0.395 nan 8.190 nan 0.000 0.426 251 Y N 7.250 127.554 120.300 0.008 0.000 2.328 251 Y HA 0.654 5.212 4.550 0.012 0.000 0.336 251 Y C -0.440 175.500 175.900 0.066 0.000 0.960 251 Y CA -1.269 56.872 58.100 0.068 0.000 1.134 251 Y CB 1.443 39.892 38.460 -0.019 0.000 1.166 251 Y HN 0.523 nan 8.280 nan 0.000 0.464 252 I N 6.812 127.409 120.570 0.046 0.000 2.291 252 I HA 0.124 4.302 4.170 0.012 0.000 0.292 252 I C 0.617 176.760 176.117 0.042 0.000 1.064 252 I CA -0.278 61.061 61.300 0.066 0.000 1.269 252 I CB 0.320 38.331 38.000 0.018 0.000 1.418 252 I HN 0.692 nan 8.210 nan 0.000 0.485 253 T N 3.096 117.772 114.554 0.202 0.000 2.868 253 T HA 0.251 4.608 4.350 0.012 0.000 0.292 253 T C 0.521 175.277 174.700 0.094 0.000 1.028 253 T CA -0.730 61.510 62.100 0.233 0.000 1.059 253 T CB 0.581 69.607 68.868 0.263 0.000 0.991 253 T HN 0.580 nan 8.240 nan 0.000 0.531 254 K N 0.355 120.825 120.400 0.118 0.000 3.490 254 K HA -0.117 4.210 4.320 0.012 0.000 0.273 254 K C -0.413 176.217 176.600 0.050 0.000 0.916 254 K CA -0.019 56.316 56.287 0.081 0.000 0.718 254 K CB -1.927 30.603 32.500 0.051 0.000 1.477 254 K HN 0.531 nan 8.250 nan 0.000 0.452 255 V N 1.971 121.915 119.914 0.050 0.000 2.450 255 V HA -0.061 4.066 4.120 0.012 0.000 0.281 255 V C 1.289 177.426 176.094 0.072 0.000 1.019 255 V CA 0.618 62.946 62.300 0.046 0.000 1.062 255 V CB 0.865 32.706 31.823 0.030 0.000 0.979 255 V HN 0.419 nan 8.190 nan 0.000 0.477 256 M N 3.809 123.454 119.600 0.075 0.000 2.331 256 M HA 0.170 4.657 4.480 0.012 0.000 0.266 256 M C 0.636 176.997 176.300 0.102 0.000 1.055 256 M CA 0.340 55.700 55.300 0.100 0.000 1.048 256 M CB 0.665 33.331 32.600 0.110 0.000 1.460 256 M HN 0.773 nan 8.290 nan 0.000 0.519 257 S N -1.826 113.926 115.700 0.087 0.000 2.599 257 S HA 0.493 4.970 4.470 0.012 0.000 0.294 257 S C 0.472 175.132 174.600 0.100 0.000 1.094 257 S CA -0.909 57.341 58.200 0.082 0.000 0.931 257 S CB 1.842 65.074 63.200 0.054 0.000 1.093 257 S HN 0.143 nan 8.310 nan 0.000 0.488 258 K N 1.016 121.468 120.400 0.086 0.000 2.097 258 K HA -0.036 4.292 4.320 0.012 0.000 0.206 258 K C 2.178 178.821 176.600 0.071 0.000 1.049 258 K CA 1.573 57.926 56.287 0.109 0.000 0.933 258 K CB -0.402 31.979 32.500 -0.200 0.000 0.717 258 K HN 0.532 nan 8.250 nan 0.000 0.442 259 S N 0.835 116.539 115.700 0.008 0.000 2.356 259 S HA -0.176 4.301 4.470 0.012 0.000 0.223 259 S C 2.137 176.743 174.600 0.011 0.000 1.032 259 S CA 1.396 59.592 58.200 -0.006 0.000 1.005 259 S CB -0.262 62.928 63.200 -0.016 0.000 0.867 259 S HN 0.460 nan 8.310 nan 0.000 0.449 260 A N 1.316 124.154 122.820 0.030 0.000 1.930 260 A HA 0.155 4.482 4.320 0.012 0.000 0.217 260 A C 2.325 179.928 177.584 0.032 0.000 1.175 260 A CA 1.658 53.713 52.037 0.031 0.000 0.627 260 A CB -1.006 18.019 19.000 0.041 0.000 0.815 260 A HN 0.514 nan 8.150 nan 0.000 0.443 261 A N -0.059 122.798 122.820 0.061 0.000 1.933 261 A HA -0.169 4.158 4.320 0.012 0.000 0.218 261 A C 1.754 179.363 177.584 0.042 0.000 1.175 261 A CA 1.813 53.883 52.037 0.055 0.000 0.628 261 A CB -0.507 18.552 19.000 0.099 0.000 0.814 261 A HN 0.446 nan 8.150 nan 0.000 0.444 262 D N -0.011 120.434 120.400 0.075 0.000 2.178 262 D HA -0.099 4.548 4.640 0.012 0.000 0.202 262 D C 1.897 178.173 176.300 -0.040 0.000 0.974 262 D CA 0.753 54.777 54.000 0.039 0.000 0.841 262 D CB -0.186 40.643 40.800 0.048 0.000 0.953 262 D HN 0.337 nan 8.370 nan 0.000 0.478 263 I N 1.082 121.614 120.570 -0.064 0.000 2.142 263 I HA -0.213 3.964 4.170 0.012 0.000 0.240 263 I C 2.543 178.614 176.117 -0.077 0.000 1.078 263 I CA 0.817 62.041 61.300 -0.126 0.000 1.343 263 I CB -0.859 37.076 38.000 -0.109 0.000 1.046 263 I HN 0.027 nan 8.210 nan 0.000 0.405 264 I N 1.049 121.595 120.570 -0.040 0.000 2.163 264 I HA -0.297 3.880 4.170 0.012 0.000 0.243 264 I C 2.819 178.895 176.117 -0.069 0.000 1.085 264 I CA 1.457 62.730 61.300 -0.045 0.000 1.347 264 I CB -0.552 37.419 38.000 -0.048 0.000 1.044 264 I HN 0.143 nan 8.210 nan 0.000 0.408 265 A N 0.865 123.646 122.820 -0.065 0.000 1.883 265 A HA -0.253 4.074 4.320 0.012 0.000 0.217 265 A C 2.281 179.823 177.584 -0.069 0.000 1.186 265 A CA 1.878 53.873 52.037 -0.071 0.000 0.624 265 A CB -0.918 18.048 19.000 -0.056 0.000 0.822 265 A HN 0.406 nan 8.150 nan 0.000 0.444 266 L N -0.339 120.843 121.223 -0.069 0.000 2.046 266 L HA -0.044 4.304 4.340 0.012 0.000 0.208 266 L C 2.624 179.458 176.870 -0.059 0.000 1.077 266 L CA 2.235 57.033 54.840 -0.069 0.000 0.747 266 L CB -0.750 41.252 42.059 -0.097 0.000 0.896 266 L HN 0.339 nan 8.230 nan 0.000 0.432 267 A N -0.559 122.229 122.820 -0.054 0.000 1.969 267 A HA -0.173 4.155 4.320 0.012 0.000 0.218 267 A C 2.381 179.927 177.584 -0.063 0.000 1.169 267 A CA 1.448 53.467 52.037 -0.031 0.000 0.635 267 A CB -0.507 18.494 19.000 0.002 0.000 0.810 267 A HN 0.511 nan 8.150 nan 0.000 0.445 268 R N -0.025 120.421 120.500 -0.091 0.000 2.096 268 R HA -0.087 4.261 4.340 0.012 0.000 0.235 268 R C 1.857 178.099 176.300 -0.097 0.000 1.127 268 R CA 1.495 57.522 56.100 -0.122 0.000 0.968 268 R CB -0.250 29.963 30.300 -0.145 0.000 0.861 268 R HN 0.495 nan 8.270 nan 0.000 0.440 269 K N 0.614 120.970 120.400 -0.075 0.000 2.288 269 K HA -0.073 4.254 4.320 0.012 0.000 0.201 269 K C 1.675 178.244 176.600 -0.052 0.000 1.048 269 K CA 0.872 57.123 56.287 -0.060 0.000 0.956 269 K CB 0.088 32.558 32.500 -0.050 0.000 0.746 269 K HN 0.159 nan 8.250 nan 0.000 0.461 270 K N -0.495 119.875 120.400 -0.050 0.000 2.365 270 K HA 0.017 4.344 4.320 0.012 0.000 0.197 270 K C 1.245 177.810 176.600 -0.058 0.000 1.042 270 K CA 0.685 56.946 56.287 -0.043 0.000 0.987 270 K CB 0.659 33.144 32.500 -0.025 0.000 0.779 270 K HN 0.351 nan 8.250 nan 0.000 0.484 271 G N 0.853 109.612 108.800 -0.069 0.000 3.031 271 G HA2 -0.159 3.809 3.960 0.012 0.000 0.198 271 G HA3 -0.159 3.809 3.960 0.012 0.000 0.198 271 G C -2.230 172.616 174.900 -0.090 0.000 1.242 271 G CA -0.850 44.202 45.100 -0.080 0.000 0.878 271 G HN 0.127 nan 8.290 nan 0.000 0.493 272 P HA 0.315 nan 4.420 nan 0.000 0.263 272 P C 0.195 177.427 177.300 -0.114 0.000 1.168 272 P CA 0.363 63.420 63.100 -0.072 0.000 0.759 272 P CB 0.262 31.942 31.700 -0.034 0.000 0.782 273 L N 3.543 124.697 121.223 -0.114 0.000 2.395 273 L HA 0.226 4.573 4.340 0.012 0.000 0.268 273 L C 0.409 177.183 176.870 -0.159 0.000 1.223 273 L CA -0.295 54.442 54.840 -0.172 0.000 1.093 273 L CB -0.098 41.905 42.059 -0.092 0.000 1.349 273 L HN 0.173 nan 8.230 nan 0.000 0.427 274 V N 3.377 123.122 119.914 -0.282 0.000 2.459 274 V HA 0.551 4.678 4.120 0.012 0.000 0.295 274 V C -0.650 175.201 176.094 -0.406 0.000 1.029 274 V CA -0.305 61.887 62.300 -0.181 0.000 0.874 274 V CB 1.699 33.465 31.823 -0.095 0.000 0.985 274 V HN 0.316 nan 8.190 nan 0.000 0.438 275 F N 4.209 124.082 119.950 -0.128 0.000 2.508 275 F HA 0.821 5.355 4.527 0.012 0.000 0.325 275 F C 0.806 176.408 175.800 -0.330 0.000 1.090 275 F CA -0.460 57.414 58.000 -0.210 0.000 0.945 275 F CB 2.220 41.093 39.000 -0.210 0.000 1.156 275 F HN 0.654 nan 8.300 nan 0.000 0.463 276 G N 0.938 109.649 108.800 -0.148 0.000 2.461 276 G HA2 0.480 4.447 3.960 0.012 0.000 0.323 276 G HA3 0.480 4.447 3.960 0.012 0.000 0.323 276 G C -1.462 173.307 174.900 -0.219 0.000 1.229 276 G CA -0.486 44.503 45.100 -0.185 0.000 0.941 276 G HN 0.616 nan 8.290 nan 0.000 0.477 277 E N 3.436 123.509 120.200 -0.212 0.000 2.376 277 E HA 0.272 4.630 4.350 0.012 0.000 0.236 277 E C -2.427 174.195 176.600 0.037 0.000 0.962 277 E CA -1.964 54.386 56.400 -0.082 0.000 0.768 277 E CB 1.948 31.630 29.700 -0.029 0.000 1.236 277 E HN 0.297 nan 8.360 nan 0.000 0.431 278 P HA 0.193 nan 4.420 nan 0.000 0.276 278 P C 0.061 177.430 177.300 0.114 0.000 1.244 278 P CA -0.223 62.923 63.100 0.077 0.000 0.801 278 P CB 1.242 32.980 31.700 0.063 0.000 1.006 279 I N -2.531 118.122 120.570 0.139 0.000 3.023 279 I HA 0.642 4.819 4.170 0.012 0.000 0.312 279 I C 1.415 177.646 176.117 0.190 0.000 1.056 279 I CA -1.280 60.122 61.300 0.170 0.000 1.033 279 I CB 1.259 39.372 38.000 0.188 0.000 1.233 279 I HN 0.238 nan 8.210 nan 0.000 0.462 280 A N 2.406 125.358 122.820 0.220 0.000 1.903 280 A HA -0.186 4.141 4.320 0.012 0.000 0.219 280 A C 2.355 180.197 177.584 0.429 0.000 1.191 280 A CA 2.804 54.995 52.037 0.257 0.000 0.638 280 A CB -1.330 17.834 19.000 0.273 0.000 0.823 280 A HN 1.086 nan 8.150 nan 0.000 0.451 281 A N 0.240 123.329 122.820 0.448 0.000 1.859 281 A HA -0.204 4.124 4.320 0.012 0.000 0.217 281 A C 2.549 180.312 177.584 0.299 0.000 1.198 281 A CA 3.072 55.316 52.037 0.346 0.000 0.629 281 A CB -1.232 17.851 19.000 0.139 0.000 0.830 281 A HN 1.218 nan 8.150 nan 0.000 0.446 282 S N -0.502 115.336 115.700 0.229 0.000 2.453 282 S HA 0.044 4.521 4.470 0.012 0.000 0.231 282 S C 1.691 176.405 174.600 0.190 0.000 1.005 282 S CA 1.284 59.602 58.200 0.196 0.000 0.949 282 S CB -0.496 62.799 63.200 0.158 0.000 0.774 282 S HN 0.436 nan 8.310 nan 0.000 0.510 283 L N 0.465 121.804 121.223 0.193 0.000 2.375 283 L HA 0.286 4.633 4.340 0.012 0.000 0.215 283 L C 2.417 179.386 176.870 0.166 0.000 1.108 283 L CA 0.867 55.800 54.840 0.154 0.000 0.830 283 L CB -0.339 41.792 42.059 0.120 0.000 0.959 283 L HN 0.544 nan 8.230 nan 0.000 0.457 284 G N -1.943 107.006 108.800 0.248 0.000 3.228 284 G HA2 0.189 4.157 3.960 0.012 0.000 0.245 284 G HA3 0.189 4.157 3.960 0.012 0.000 0.245 284 G C 0.300 175.432 174.900 0.386 0.000 1.051 284 G CA 0.347 45.601 45.100 0.257 0.000 0.809 284 G HN 0.161 nan 8.290 nan 0.000 0.531 285 T N -0.255 114.529 114.554 0.383 0.000 2.645 285 T HA 0.510 4.868 4.350 0.012 0.000 0.300 285 T C -2.052 172.813 174.700 0.275 0.000 1.210 285 T CA 0.069 62.379 62.100 0.349 0.000 1.034 285 T CB 1.866 70.963 68.868 0.382 0.000 1.537 285 T HN 0.229 nan 8.240 nan 0.000 0.492 286 D N -1.532 119.032 120.400 0.274 0.000 2.652 286 D HA 0.507 5.154 4.640 0.012 0.000 0.285 286 D C 0.739 177.123 176.300 0.139 0.000 1.173 286 D CA -0.264 53.847 54.000 0.184 0.000 0.981 286 D CB 0.458 41.320 40.800 0.104 0.000 1.440 286 D HN 0.722 nan 8.370 nan 0.000 0.485 287 G N -1.472 107.398 108.800 0.116 0.000 3.181 287 G HA2 0.047 4.014 3.960 0.012 0.000 0.219 287 G HA3 0.047 4.014 3.960 0.012 0.000 0.219 287 G C 1.037 175.997 174.900 0.100 0.000 1.182 287 G CA 0.692 45.843 45.100 0.084 0.000 0.791 287 G HN 0.643 nan 8.290 nan 0.000 0.537 288 T N -2.187 112.297 114.554 -0.115 0.000 2.929 288 T HA -0.164 4.193 4.350 0.012 0.000 0.271 288 T C 1.829 176.396 174.700 -0.222 0.000 1.085 288 T CA 0.960 62.964 62.100 -0.161 0.000 1.125 288 T CB -0.475 68.177 68.868 -0.360 0.000 0.874 288 T HN 0.440 nan 8.240 nan 0.000 0.494 289 H N -0.252 118.603 119.070 -0.359 0.000 2.545 289 H HA 0.039 4.601 4.556 0.010 0.000 0.282 289 H C 1.393 176.411 175.328 -0.518 0.000 1.020 289 H CA 0.787 56.450 56.048 -0.642 0.000 1.243 289 H CB -0.360 28.467 29.762 -1.559 0.000 1.377 289 H HN 0.475 nan 8.280 nan 0.000 0.581 290 Y N -0.862 119.324 120.300 -0.189 0.000 2.421 290 Y HA -0.161 4.397 4.550 0.013 0.000 0.292 290 Y C 1.816 177.445 175.900 -0.452 0.000 1.136 290 Y CA 0.353 58.229 58.100 -0.374 0.000 1.255 290 Y CB -0.160 37.952 38.460 -0.580 0.000 0.991 290 Y HN 0.289 nan 8.280 nan 0.000 0.552 291 W N -0.070 121.200 121.300 -0.049 0.000 3.325 291 W HA 0.252 4.918 4.660 0.011 0.000 0.370 291 W C 0.773 177.254 176.519 -0.063 0.000 1.169 291 W CA -0.126 57.189 57.345 -0.050 0.000 1.874 291 W CB -0.050 29.374 29.460 -0.060 0.000 1.076 291 W HN -0.161 nan 8.180 nan 0.000 0.684 292 S N 1.301 117.024 115.700 0.039 0.000 2.564 292 S HA 0.051 4.528 4.470 0.012 0.000 0.278 292 S C 1.554 176.177 174.600 0.038 0.000 1.333 292 S CA -0.028 58.187 58.200 0.025 0.000 1.048 292 S CB 1.145 64.328 63.200 -0.028 0.000 0.900 292 S HN 0.023 nan 8.310 nan 0.000 0.505 293 K N 2.669 123.107 120.400 0.064 0.000 2.063 293 K HA -0.074 4.254 4.320 0.012 0.000 0.208 293 K C 0.723 177.379 176.600 0.093 0.000 1.048 293 K CA 0.670 57.004 56.287 0.078 0.000 0.928 293 K CB -0.773 31.773 32.500 0.076 0.000 0.713 293 K HN 0.618 nan 8.250 nan 0.000 0.442 294 N N 0.957 119.706 118.700 0.082 0.000 2.416 294 N HA -0.104 4.643 4.740 0.012 0.000 0.271 294 N C 0.634 176.192 175.510 0.079 0.000 1.245 294 N CA 0.024 53.135 53.050 0.102 0.000 0.940 294 N CB 0.009 38.554 38.487 0.095 0.000 1.175 294 N HN 0.168 nan 8.380 nan 0.000 0.483 295 W N 5.003 126.294 121.300 -0.015 0.000 2.318 295 W HA -0.249 4.418 4.660 0.011 0.000 0.313 295 W C 1.885 178.357 176.519 -0.078 0.000 1.221 295 W CA 2.422 59.748 57.345 -0.032 0.000 1.266 295 W CB -0.300 29.152 29.460 -0.013 0.000 1.150 295 W HN 0.684 nan 8.180 nan 0.000 0.496 296 A N 0.439 123.404 122.820 0.242 0.000 1.892 296 A HA -0.308 4.019 4.320 0.012 0.000 0.218 296 A C 2.050 179.260 177.584 -0.625 0.000 1.188 296 A CA 2.342 54.362 52.037 -0.029 0.000 0.631 296 A CB -1.131 17.960 19.000 0.152 0.000 0.822 296 A HN 0.452 nan 8.150 nan 0.000 0.447 297 K N -0.486 119.525 120.400 -0.647 0.000 2.026 297 K HA -0.065 4.262 4.320 0.012 0.000 0.208 297 K C 2.181 178.600 176.600 -0.303 0.000 1.048 297 K CA 1.281 57.154 56.287 -0.690 0.000 0.929 297 K CB -0.368 32.003 32.500 -0.214 0.000 0.713 297 K HN 0.348 nan 8.250 nan 0.000 0.439 298 A N 1.051 123.688 122.820 -0.305 0.000 1.902 298 A HA -0.072 4.255 4.320 0.012 0.000 0.217 298 A C 2.292 179.700 177.584 -0.294 0.000 1.181 298 A CA 1.813 53.679 52.037 -0.285 0.000 0.623 298 A CB -0.752 18.068 19.000 -0.299 0.000 0.818 298 A HN 0.499 nan 8.150 nan 0.000 0.443 299 A N -0.471 121.969 122.820 -0.633 0.000 2.121 299 A HA 0.295 4.622 4.320 0.012 0.000 0.218 299 A C 2.263 179.653 177.584 -0.323 0.000 1.154 299 A CA 1.515 53.145 52.037 -0.677 0.000 0.679 299 A CB -0.671 17.462 19.000 -1.446 0.000 0.795 299 A HN 0.987 nan 8.150 nan 0.000 0.458 300 A N -1.474 121.192 122.820 -0.257 0.000 2.119 300 A HA 0.155 4.483 4.320 0.012 0.000 0.217 300 A C 1.497 178.969 177.584 -0.187 0.000 1.153 300 A CA 0.846 52.769 52.037 -0.189 0.000 0.692 300 A CB -0.567 18.287 19.000 -0.243 0.000 0.799 300 A HN 0.445 nan 8.150 nan 0.000 0.458 301 F N -0.565 119.238 119.950 -0.245 0.000 2.789 301 F HA 0.145 4.681 4.527 0.014 0.000 0.300 301 F C 0.801 176.611 175.800 0.016 0.000 1.132 301 F CA -0.255 57.603 58.000 -0.236 0.000 1.404 301 F CB 0.014 38.673 39.000 -0.569 0.000 1.114 301 F HN -0.164 nan 8.300 nan 0.000 0.584 302 V N 1.242 121.268 119.914 0.187 0.000 2.409 302 V HA 0.145 4.272 4.120 0.012 0.000 0.270 302 V C 0.468 176.561 176.094 -0.002 0.000 1.019 302 V CA 0.518 62.847 62.300 0.049 0.000 1.066 302 V CB -0.078 31.586 31.823 -0.264 0.000 1.021 302 V HN 0.252 nan 8.190 nan 0.000 0.476 303 T N 3.850 118.496 114.554 0.153 0.000 2.868 303 T HA 0.568 4.925 4.350 0.012 0.000 0.306 303 T C -0.845 174.072 174.700 0.361 0.000 1.224 303 T CA -0.399 61.813 62.100 0.187 0.000 1.012 303 T CB 2.000 70.952 68.868 0.141 0.000 1.221 303 T HN 0.504 nan 8.240 nan 0.000 0.499 304 S N 3.836 119.733 115.700 0.328 0.000 2.532 304 S HA 0.663 5.140 4.470 0.012 0.000 0.299 304 S C -2.734 172.008 174.600 0.237 0.000 1.105 304 S CA -1.024 57.381 58.200 0.343 0.000 1.018 304 S CB 1.921 65.384 63.200 0.439 0.000 1.021 304 S HN 0.703 nan 8.310 nan 0.000 0.483 305 P HA 0.257 nan 4.420 nan 0.000 0.272 305 P C -2.686 174.711 177.300 0.163 0.000 1.223 305 P CA -1.428 61.736 63.100 0.106 0.000 0.784 305 P CB -0.503 31.223 31.700 0.043 0.000 0.923 306 P HA 0.070 nan 4.420 nan 0.000 0.272 306 P C -0.025 177.459 177.300 0.306 0.000 1.240 306 P CA -0.173 63.091 63.100 0.274 0.000 0.791 306 P CB 0.503 32.250 31.700 0.078 0.000 0.978 307 L N 1.013 122.508 121.223 0.453 0.000 2.456 307 L HA 0.067 4.414 4.340 0.012 0.000 0.272 307 L C 1.336 178.408 176.870 0.337 0.000 1.189 307 L CA 0.595 55.637 54.840 0.336 0.000 0.846 307 L CB 0.011 42.241 42.059 0.286 0.000 1.111 307 L HN 0.509 nan 8.230 nan 0.000 0.475 308 S N 4.329 120.162 115.700 0.221 0.000 2.548 308 S HA 0.244 4.721 4.470 0.012 0.000 0.277 308 S C -1.563 173.135 174.600 0.164 0.000 1.315 308 S CA -1.029 57.275 58.200 0.173 0.000 1.050 308 S CB 0.964 64.230 63.200 0.110 0.000 0.918 308 S HN 0.410 nan 8.310 nan 0.000 0.497 309 P HA 0.026 nan 4.420 nan 0.000 0.230 309 P C -0.243 177.040 177.300 -0.027 0.000 1.158 309 P CA 0.462 63.607 63.100 0.075 0.000 0.769 309 P CB 0.037 31.751 31.700 0.024 0.000 0.807 310 D N -0.013 120.384 120.400 -0.005 0.000 2.338 310 D HA 0.040 4.688 4.640 0.012 0.000 0.255 310 D C -1.542 174.754 176.300 -0.007 0.000 1.237 310 D CA -2.115 51.867 54.000 -0.030 0.000 0.883 310 D CB 0.848 41.629 40.800 -0.033 0.000 1.087 310 D HN 0.003 nan 8.370 nan 0.000 0.485 311 P HA -0.132 nan 4.420 nan 0.000 0.218 311 P C 1.173 178.487 177.300 0.023 0.000 1.146 311 P CA 1.372 64.471 63.100 -0.002 0.000 0.813 311 P CB 0.107 31.791 31.700 -0.026 0.000 0.778 312 T N -6.043 108.517 114.554 0.009 0.000 3.088 312 T HA -0.014 4.343 4.350 0.012 0.000 0.259 312 T C 1.593 176.333 174.700 0.066 0.000 1.122 312 T CA 1.028 63.143 62.100 0.025 0.000 1.095 312 T CB -1.413 67.446 68.868 -0.016 0.000 0.930 312 T HN 0.007 nan 8.240 nan 0.000 0.508 313 T N 3.375 117.968 114.554 0.064 0.000 2.635 313 T HA -0.064 4.293 4.350 0.012 0.000 0.267 313 T C -0.325 174.470 174.700 0.158 0.000 1.040 313 T CA 1.760 63.927 62.100 0.112 0.000 1.156 313 T CB -1.387 67.540 68.868 0.098 0.000 0.863 313 T HN 0.461 nan 8.240 nan 0.000 0.430 314 P HA -0.173 nan 4.420 nan 0.000 0.215 314 P C 1.360 178.734 177.300 0.124 0.000 1.157 314 P CA 1.417 64.600 63.100 0.139 0.000 0.874 314 P CB -0.168 31.619 31.700 0.144 0.000 0.790 315 D N -1.394 119.078 120.400 0.120 0.000 2.144 315 D HA -0.208 4.440 4.640 0.012 0.000 0.199 315 D C 1.971 178.341 176.300 0.116 0.000 0.984 315 D CA 0.898 54.959 54.000 0.101 0.000 0.834 315 D CB -0.386 40.470 40.800 0.094 0.000 0.955 315 D HN 0.047 nan 8.370 nan 0.000 0.465 316 Y N 1.445 121.758 120.300 0.022 0.000 2.114 316 Y HA -0.137 4.420 4.550 0.012 0.000 0.284 316 Y C 2.432 178.339 175.900 0.013 0.000 1.143 316 Y CA 1.365 59.473 58.100 0.012 0.000 1.135 316 Y CB -0.518 37.948 38.460 0.010 0.000 0.980 316 Y HN -0.059 nan 8.280 nan 0.000 0.499 317 L N -1.113 120.166 121.223 0.092 0.000 2.079 317 L HA -0.270 4.078 4.340 0.012 0.000 0.210 317 L C 2.288 179.132 176.870 -0.044 0.000 1.081 317 L CA 1.859 56.705 54.840 0.009 0.000 0.752 317 L CB -1.010 41.101 42.059 0.087 0.000 0.896 317 L HN 0.204 nan 8.230 nan 0.000 0.433 318 T N -1.013 113.536 114.554 -0.008 0.000 2.746 318 T HA -0.162 4.195 4.350 0.012 0.000 0.267 318 T C 2.147 176.807 174.700 -0.066 0.000 1.039 318 T CA 1.663 63.753 62.100 -0.016 0.000 1.142 318 T CB -0.110 68.764 68.868 0.010 0.000 0.866 318 T HN 0.282 nan 8.240 nan 0.000 0.444 319 S N 1.194 116.829 115.700 -0.109 0.000 2.382 319 S HA 0.005 4.482 4.470 0.012 0.000 0.228 319 S C 1.839 176.327 174.600 -0.188 0.000 1.027 319 S CA 0.726 58.838 58.200 -0.146 0.000 0.991 319 S CB -0.325 62.771 63.200 -0.175 0.000 0.823 319 S HN 0.194 nan 8.310 nan 0.000 0.469 320 L N 0.748 121.816 121.223 -0.258 0.000 2.313 320 L HA 0.122 4.470 4.340 0.012 0.000 0.214 320 L C 1.930 178.721 176.870 -0.130 0.000 1.119 320 L CA 0.743 55.448 54.840 -0.225 0.000 0.809 320 L CB -0.565 41.330 42.059 -0.273 0.000 0.933 320 L HN 0.262 nan 8.230 nan 0.000 0.449 321 L N -0.588 120.576 121.223 -0.098 0.000 2.109 321 L HA 0.001 4.349 4.340 0.012 0.000 0.207 321 L C 2.448 179.284 176.870 -0.055 0.000 1.086 321 L CA 1.804 56.609 54.840 -0.059 0.000 0.760 321 L CB -0.732 41.309 42.059 -0.030 0.000 0.910 321 L HN 0.151 nan 8.230 nan 0.000 0.437 322 A N -0.946 121.836 122.820 -0.064 0.000 1.969 322 A HA -0.201 4.126 4.320 0.012 0.000 0.218 322 A C 2.285 179.833 177.584 -0.060 0.000 1.169 322 A CA 1.346 53.348 52.037 -0.057 0.000 0.635 322 A CB -1.337 17.627 19.000 -0.062 0.000 0.810 322 A HN 0.750 nan 8.150 nan 0.000 0.445 323 C N -3.023 116.231 119.300 -0.076 0.000 2.697 323 C HA 0.560 5.028 4.460 0.012 0.000 0.267 323 C C 1.802 176.752 174.990 -0.068 0.000 1.278 323 C CA 0.181 59.156 59.018 -0.071 0.000 1.708 323 C CB -0.716 26.974 27.740 -0.083 0.000 1.860 323 C HN 1.550 nan 8.230 nan 0.000 0.589 324 G N 0.791 109.551 108.800 -0.067 0.000 2.176 324 G HA2 -0.213 3.754 3.960 0.012 0.000 0.232 324 G HA3 -0.213 3.754 3.960 0.012 0.000 0.232 324 G C 0.394 175.244 174.900 -0.082 0.000 0.986 324 G CA 0.499 45.562 45.100 -0.063 0.000 0.643 324 G HN 0.485 nan 8.290 nan 0.000 0.522 325 D N 0.046 120.390 120.400 -0.093 0.000 2.277 325 D HA 0.123 4.770 4.640 0.012 0.000 0.208 325 D C 1.241 177.481 176.300 -0.101 0.000 0.962 325 D CA 0.804 54.741 54.000 -0.105 0.000 0.865 325 D CB 0.345 41.080 40.800 -0.108 0.000 0.939 325 D HN 0.460 nan 8.370 nan 0.000 0.510 326 L N 0.519 121.693 121.223 -0.081 0.000 2.365 326 L HA 0.243 4.590 4.340 0.012 0.000 0.273 326 L C 0.469 177.317 176.870 -0.037 0.000 1.000 326 L CA -0.523 54.280 54.840 -0.063 0.000 0.819 326 L CB 2.291 44.320 42.059 -0.051 0.000 1.284 326 L HN -0.375 nan 8.230 nan 0.000 0.418 327 Q N 1.242 121.037 119.800 -0.008 0.000 2.391 327 Q HA 0.182 4.530 4.340 0.012 0.000 0.243 327 Q C 0.045 176.070 176.000 0.042 0.000 0.874 327 Q CA 0.245 56.068 55.803 0.034 0.000 0.950 327 Q CB 0.873 29.684 28.738 0.122 0.000 1.103 327 Q HN 0.565 nan 8.270 nan 0.000 0.544 328 V N -2.513 117.428 119.914 0.045 0.000 3.141 328 V HA 0.948 5.075 4.120 0.012 0.000 0.312 328 V C -0.651 175.490 176.094 0.078 0.000 1.157 328 V CA -0.637 61.709 62.300 0.077 0.000 1.041 328 V CB 1.968 33.890 31.823 0.165 0.000 1.071 328 V HN 0.136 nan 8.190 nan 0.000 0.441 329 T N -0.791 113.818 114.554 0.092 0.000 2.886 329 T HA 0.903 5.261 4.350 0.012 0.000 0.292 329 T C -0.048 174.734 174.700 0.137 0.000 1.012 329 T CA 0.071 62.231 62.100 0.100 0.000 0.982 329 T CB 1.205 70.110 68.868 0.062 0.000 1.018 329 T HN 1.682 nan 8.240 nan 0.000 0.451 330 G N 0.257 109.158 108.800 0.169 0.000 3.105 330 G HA2 0.613 4.581 3.960 0.012 0.000 0.277 330 G HA3 0.613 4.581 3.960 0.012 0.000 0.277 330 G C 0.382 175.398 174.900 0.193 0.000 1.375 330 G CA -0.258 44.958 45.100 0.194 0.000 0.962 330 G HN 1.100 nan 8.290 nan 0.000 0.541 331 S N -2.987 112.843 115.700 0.218 0.000 2.670 331 S HA 0.370 4.847 4.470 0.012 0.000 0.241 331 S C 1.763 176.515 174.600 0.253 0.000 1.077 331 S CA 1.254 59.596 58.200 0.236 0.000 0.899 331 S CB 0.440 63.782 63.200 0.238 0.000 0.835 331 S HN 2.454 nan 8.310 nan 0.000 0.481 332 G N 1.611 110.586 108.800 0.290 0.000 2.179 332 G HA2 -0.321 3.647 3.960 0.012 0.000 0.257 332 G HA3 -0.321 3.647 3.960 0.012 0.000 0.257 332 G C -0.070 174.991 174.900 0.269 0.000 1.010 332 G CA 0.500 45.785 45.100 0.307 0.000 0.736 332 G HN 0.944 nan 8.290 nan 0.000 0.513 333 H N -0.361 118.818 119.070 0.181 0.000 3.157 333 H HA 0.293 4.856 4.556 0.012 0.000 0.299 333 H C 1.146 176.540 175.328 0.110 0.000 0.961 333 H CA 1.476 57.589 56.048 0.109 0.000 1.428 333 H CB -0.073 29.730 29.762 0.069 0.000 1.459 333 H HN 1.021 nan 8.280 nan 0.000 0.566 334 C N 5.593 124.738 119.300 -0.259 0.000 2.476 334 C HA 0.236 4.703 4.460 0.012 0.000 0.258 334 C C -3.061 171.776 174.990 -0.253 0.000 1.019 334 C CA -1.264 57.652 59.018 -0.170 0.000 0.800 334 C CB -1.258 26.525 27.740 0.072 0.000 1.734 334 C HN 0.605 nan 8.230 nan 0.000 0.737 335 P HA 0.435 nan 4.420 nan 0.000 0.274 335 P C -1.190 175.940 177.300 -0.283 0.000 1.256 335 P CA 0.582 63.549 63.100 -0.221 0.000 0.795 335 P CB 1.114 32.650 31.700 -0.273 0.000 1.038 336 Y N -1.359 118.907 120.300 -0.056 0.000 2.545 336 Y HA 0.252 4.808 4.550 0.012 0.000 0.348 336 Y C 1.137 177.049 175.900 0.020 0.000 1.002 336 Y CA -0.430 57.664 58.100 -0.010 0.000 1.039 336 Y CB 1.711 40.172 38.460 0.003 0.000 1.271 336 Y HN 0.351 nan 8.280 nan 0.000 0.467 337 S N -0.671 115.131 115.700 0.170 0.000 2.587 337 S HA 0.034 4.511 4.470 0.012 0.000 0.260 337 S C 0.926 175.638 174.600 0.187 0.000 1.353 337 S CA 0.074 58.364 58.200 0.151 0.000 0.995 337 S CB 0.768 64.040 63.200 0.120 0.000 0.912 337 S HN 0.741 nan 8.310 nan 0.000 0.568 338 T N 1.542 116.217 114.554 0.202 0.000 2.746 338 T HA -0.044 4.314 4.350 0.012 0.000 0.267 338 T C 2.177 177.009 174.700 0.220 0.000 1.039 338 T CA 1.479 63.722 62.100 0.239 0.000 1.142 338 T CB -0.948 68.092 68.868 0.287 0.000 0.866 338 T HN 0.808 nan 8.240 nan 0.000 0.444 339 A N 1.314 124.231 122.820 0.162 0.000 1.940 339 A HA -0.186 4.141 4.320 0.012 0.000 0.219 339 A C 2.276 179.930 177.584 0.116 0.000 1.176 339 A CA 1.561 53.668 52.037 0.117 0.000 0.631 339 A CB -0.584 18.468 19.000 0.087 0.000 0.814 339 A HN 0.552 nan 8.150 nan 0.000 0.446 340 Q N -0.585 119.299 119.800 0.141 0.000 2.046 340 Q HA -0.124 4.223 4.340 0.012 0.000 0.200 340 Q C 2.041 178.112 176.000 0.119 0.000 0.975 340 Q CA 1.233 57.117 55.803 0.136 0.000 0.836 340 Q CB -0.154 28.717 28.738 0.222 0.000 0.896 340 Q HN 0.447 nan 8.270 nan 0.000 0.428 341 K N 0.767 121.269 120.400 0.170 0.000 2.032 341 K HA -0.119 4.208 4.320 0.012 0.000 0.209 341 K C 2.002 178.814 176.600 0.353 0.000 1.048 341 K CA 1.264 57.667 56.287 0.195 0.000 0.927 341 K CB -0.492 32.122 32.500 0.190 0.000 0.712 341 K HN 0.173 nan 8.250 nan 0.000 0.441 342 A N 1.560 124.589 122.820 0.349 0.000 2.245 342 A HA -0.099 4.228 4.320 0.012 0.000 0.217 342 A C 2.282 179.862 177.584 -0.007 0.000 1.171 342 A CA 1.619 53.712 52.037 0.094 0.000 0.688 342 A CB -1.089 17.888 19.000 -0.038 0.000 0.781 342 A HN 0.248 nan 8.150 nan 0.000 0.479 343 V N -1.499 118.446 119.914 0.052 0.000 3.330 343 V HA 0.241 4.369 4.120 0.012 0.000 0.273 343 V C 1.421 177.515 176.094 0.001 0.000 1.179 343 V CA 1.837 64.140 62.300 0.005 0.000 1.174 343 V CB -0.819 31.005 31.823 0.003 0.000 0.794 343 V HN 0.645 nan 8.190 nan 0.000 0.527 344 G N 0.101 108.933 108.800 0.053 0.000 5.084 344 G HA2 0.286 4.254 3.960 0.012 0.000 0.241 344 G HA3 0.286 4.254 3.960 0.012 0.000 0.241 344 G C 0.849 175.831 174.900 0.138 0.000 0.918 344 G CA 0.480 45.625 45.100 0.075 0.000 0.754 344 G HN 0.392 nan 8.290 nan 0.000 0.478 345 K N -0.100 120.197 120.400 -0.171 0.000 2.504 345 K HA 0.023 4.351 4.320 0.012 0.000 0.195 345 K C -0.115 176.337 176.600 -0.247 0.000 1.036 345 K CA 0.734 56.660 56.287 -0.602 0.000 0.984 345 K CB 0.354 32.121 32.500 -1.223 0.000 0.788 345 K HN 0.182 nan 8.250 nan 0.000 0.488 346 D N 0.402 120.741 120.400 -0.102 0.000 2.469 346 D HA 0.068 4.715 4.640 0.012 0.000 0.215 346 D C -0.604 175.687 176.300 -0.014 0.000 1.154 346 D CA -0.039 53.928 54.000 -0.055 0.000 0.832 346 D CB 0.272 41.023 40.800 -0.081 0.000 1.008 346 D HN 0.152 nan 8.370 nan 0.000 0.506 347 N N 0.779 119.487 118.700 0.015 0.000 3.049 347 N HA -0.066 4.682 4.740 0.012 0.000 0.241 347 N C 0.491 175.968 175.510 -0.056 0.000 1.323 347 N CA -0.403 52.597 53.050 -0.083 0.000 0.824 347 N CB -0.031 38.374 38.487 -0.136 0.000 1.557 347 N HN -0.149 nan 8.380 nan 0.000 0.612 348 F N 1.903 121.900 119.950 0.078 0.000 2.236 348 F HA -0.097 4.438 4.527 0.013 0.000 0.302 348 F C 1.999 177.822 175.800 0.038 0.000 1.073 348 F CA 1.593 59.631 58.000 0.063 0.000 1.336 348 F CB -1.200 37.813 39.000 0.022 0.000 1.040 348 F HN 0.391 nan 8.300 nan 0.000 0.507 349 T N -1.632 112.636 114.554 -0.476 0.000 3.098 349 T HA 0.035 4.392 4.350 0.012 0.000 0.266 349 T C 1.244 175.898 174.700 -0.076 0.000 1.145 349 T CA 1.020 62.992 62.100 -0.213 0.000 1.092 349 T CB -0.727 67.927 68.868 -0.357 0.000 0.908 349 T HN 0.538 nan 8.240 nan 0.000 0.526 350 L N 0.239 121.426 121.223 -0.060 0.000 2.857 350 L HA 0.487 4.834 4.340 0.012 0.000 0.249 350 L C 0.183 177.043 176.870 -0.016 0.000 1.172 350 L CA -0.392 54.423 54.840 -0.041 0.000 0.980 350 L CB 0.096 42.125 42.059 -0.049 0.000 1.299 350 L HN 0.243 nan 8.230 nan 0.000 0.535 351 I N 1.894 122.471 120.570 0.012 0.000 2.416 351 I HA 0.190 4.367 4.170 0.012 0.000 0.288 351 I C -1.999 174.043 176.117 -0.125 0.000 1.051 351 I CA -1.870 59.426 61.300 -0.007 0.000 1.375 351 I CB 0.713 38.720 38.000 0.011 0.000 1.407 351 I HN -0.221 nan 8.210 nan 0.000 0.516 352 P HA -0.004 nan 4.420 nan 0.000 0.261 352 P C -0.809 176.261 177.300 -0.383 0.000 1.183 352 P CA 0.166 62.957 63.100 -0.515 0.000 0.761 352 P CB 0.311 31.401 31.700 -1.017 0.000 0.785 353 E N 2.247 122.300 120.200 -0.245 0.000 2.289 353 E HA 0.534 4.892 4.350 0.012 0.000 0.278 353 E C 0.392 177.039 176.600 0.079 0.000 1.032 353 E CA -0.392 55.973 56.400 -0.059 0.000 0.854 353 E CB 0.709 30.437 29.700 0.046 0.000 1.046 353 E HN 0.610 nan 8.360 nan 0.000 0.409 354 G N 0.853 109.705 108.800 0.088 0.000 2.282 354 G HA2 0.273 4.240 3.960 0.012 0.000 0.274 354 G HA3 0.273 4.240 3.960 0.012 0.000 0.274 354 G C -0.926 173.983 174.900 0.015 0.000 1.718 354 G CA -0.482 44.682 45.100 0.106 0.000 0.927 354 G HN 0.502 nan 8.290 nan 0.000 0.733 355 V N -0.620 119.252 119.914 -0.070 0.000 3.155 355 V HA 0.888 5.015 4.120 0.012 0.000 0.313 355 V C 0.243 176.186 176.094 -0.250 0.000 1.162 355 V CA -0.898 61.298 62.300 -0.173 0.000 1.048 355 V CB 1.988 33.691 31.823 -0.201 0.000 1.092 355 V HN 1.229 nan 8.190 nan 0.000 0.447 356 N N 0.239 118.779 118.700 -0.268 0.000 2.434 356 N HA 0.657 5.405 4.740 0.012 0.000 0.266 356 N C 0.455 176.030 175.510 0.109 0.000 1.223 356 N CA 0.168 53.107 53.050 -0.186 0.000 0.972 356 N CB 1.804 40.246 38.487 -0.075 0.000 1.207 356 N HN 1.592 nan 8.380 nan 0.000 0.525 357 G N -0.561 108.492 108.800 0.422 0.000 3.743 357 G HA2 -0.141 3.826 3.960 0.012 0.000 0.220 357 G HA3 -0.141 3.826 3.960 0.012 0.000 0.220 357 G C 0.782 175.861 174.900 0.298 0.000 0.914 357 G CA 0.009 45.372 45.100 0.439 0.000 0.851 357 G HN 0.549 nan 8.290 nan 0.000 0.573 358 I N 0.952 121.665 120.570 0.239 0.000 2.264 358 I HA -0.051 4.126 4.170 0.012 0.000 0.248 358 I C 2.272 178.357 176.117 -0.053 0.000 1.111 358 I CA 2.291 63.571 61.300 -0.034 0.000 1.382 358 I CB 0.162 37.920 38.000 -0.404 0.000 1.060 358 I HN 0.383 nan 8.210 nan 0.000 0.418 359 E N 0.281 120.446 120.200 -0.058 0.000 2.170 359 E HA -0.214 4.143 4.350 0.012 0.000 0.191 359 E C 1.741 178.344 176.600 0.006 0.000 0.981 359 E CA 0.868 57.236 56.400 -0.054 0.000 0.830 359 E CB 0.200 29.859 29.700 -0.068 0.000 0.775 359 E HN 0.504 nan 8.360 nan 0.000 0.470 360 E N 0.276 120.514 120.200 0.063 0.000 2.318 360 E HA -0.028 4.330 4.350 0.012 0.000 0.193 360 E C 1.709 178.309 176.600 -0.000 0.000 0.998 360 E CA 0.092 56.505 56.400 0.020 0.000 0.859 360 E CB -0.080 29.620 29.700 0.001 0.000 0.812 360 E HN 0.122 nan 8.360 nan 0.000 0.492 361 R N 0.679 121.214 120.500 0.058 0.000 2.168 361 R HA -0.270 4.077 4.340 0.012 0.000 0.242 361 R C 1.999 178.370 176.300 0.119 0.000 1.123 361 R CA 2.427 58.573 56.100 0.076 0.000 0.928 361 R CB -0.286 30.069 30.300 0.092 0.000 0.873 361 R HN 0.211 nan 8.270 nan 0.000 0.434 362 M N -0.725 118.978 119.600 0.171 0.000 2.159 362 M HA -0.130 4.357 4.480 0.012 0.000 0.263 362 M C 2.179 178.787 176.300 0.513 0.000 1.063 362 M CA 1.938 57.426 55.300 0.314 0.000 1.110 362 M CB -0.065 32.721 32.600 0.311 0.000 1.374 362 M HN 0.299 nan 8.290 nan 0.000 0.411 363 T N 0.305 115.107 114.554 0.413 0.000 2.777 363 T HA -0.085 4.272 4.350 0.012 0.000 0.266 363 T C 1.883 176.734 174.700 0.252 0.000 1.040 363 T CA 1.177 63.504 62.100 0.379 0.000 1.141 363 T CB -0.248 68.693 68.868 0.122 0.000 0.868 363 T HN 0.126 nan 8.240 nan 0.000 0.444 364 V N 1.293 121.252 119.914 0.074 0.000 2.295 364 V HA -0.146 3.982 4.120 0.012 0.000 0.246 364 V C 2.670 178.824 176.094 0.100 0.000 1.049 364 V CA 1.356 63.633 62.300 -0.038 0.000 1.024 364 V CB -0.668 30.975 31.823 -0.300 0.000 0.648 364 V HN 0.302 nan 8.190 nan 0.000 0.447 365 V N -0.658 119.365 119.914 0.182 0.000 2.343 365 V HA -0.282 3.845 4.120 0.012 0.000 0.247 365 V C 2.109 178.375 176.094 0.287 0.000 1.051 365 V CA 2.274 64.711 62.300 0.229 0.000 1.036 365 V CB -0.707 31.271 31.823 0.258 0.000 0.654 365 V HN 0.796 nan 8.190 nan 0.000 0.451 366 W N 1.343 122.753 121.300 0.183 0.000 2.358 366 W HA -0.228 4.438 4.660 0.011 0.000 0.303 366 W C 2.201 178.738 176.519 0.030 0.000 1.208 366 W CA 2.286 59.599 57.345 -0.053 0.000 1.274 366 W CB -0.366 29.018 29.460 -0.127 0.000 1.138 366 W HN 0.475 nan 8.180 nan 0.000 0.515 367 D N 0.175 120.752 120.400 0.295 0.000 2.117 367 D HA -0.202 4.445 4.640 0.012 0.000 0.197 367 D C 2.116 178.465 176.300 0.081 0.000 0.987 367 D CA 1.837 55.961 54.000 0.207 0.000 0.829 367 D CB -0.019 40.879 40.800 0.163 0.000 0.961 367 D HN -0.121 nan 8.370 nan 0.000 0.460 368 K N -0.192 120.243 120.400 0.058 0.000 2.243 368 K HA 0.162 4.489 4.320 0.012 0.000 0.201 368 K C 1.695 178.287 176.600 -0.015 0.000 1.051 368 K CA 0.820 57.127 56.287 0.034 0.000 0.970 368 K CB 0.250 32.782 32.500 0.053 0.000 0.755 368 K HN 0.201 nan 8.250 nan 0.000 0.465 369 A N 0.520 123.308 122.820 -0.053 0.000 1.944 369 A HA 0.057 4.385 4.320 0.012 0.000 0.207 369 A C 2.279 179.730 177.584 -0.220 0.000 1.265 369 A CA 0.405 52.385 52.037 -0.095 0.000 0.712 369 A CB -0.126 18.855 19.000 -0.032 0.000 0.915 369 A HN -0.006 nan 8.150 nan 0.000 0.470 370 V N -0.115 119.531 119.914 -0.447 0.000 2.426 370 V HA 0.006 4.133 4.120 0.012 0.000 0.242 370 V C 2.917 178.689 176.094 -0.536 0.000 1.036 370 V CA 1.464 63.347 62.300 -0.694 0.000 1.044 370 V CB -1.082 29.795 31.823 -1.576 0.000 0.688 370 V HN 0.504 nan 8.190 nan 0.000 0.462 371 A N 1.093 123.622 122.820 -0.485 0.000 2.076 371 A HA -0.203 4.125 4.320 0.012 0.000 0.220 371 A C 2.292 179.807 177.584 -0.116 0.000 1.160 371 A CA 2.325 54.252 52.037 -0.185 0.000 0.653 371 A CB -0.798 18.231 19.000 0.049 0.000 0.801 371 A HN 0.657 nan 8.150 nan 0.000 0.455 372 T N -5.009 109.477 114.554 -0.114 0.000 3.065 372 T HA 0.399 4.756 4.350 0.012 0.000 0.252 372 T C 1.464 176.116 174.700 -0.081 0.000 1.099 372 T CA 1.061 63.120 62.100 -0.069 0.000 1.063 372 T CB 0.175 69.019 68.868 -0.041 0.000 0.948 372 T HN 1.622 nan 8.240 nan 0.000 0.506 373 G N 1.612 110.339 108.800 -0.121 0.000 2.176 373 G HA2 -0.299 3.669 3.960 0.012 0.000 0.253 373 G HA3 -0.299 3.669 3.960 0.012 0.000 0.253 373 G C 0.847 175.692 174.900 -0.092 0.000 0.979 373 G CA 0.437 45.474 45.100 -0.105 0.000 0.641 373 G HN 0.535 nan 8.290 nan 0.000 0.530 374 K N -0.478 119.867 120.400 -0.093 0.000 2.057 374 K HA 0.125 4.452 4.320 0.012 0.000 0.207 374 K C 1.558 178.110 176.600 -0.080 0.000 1.049 374 K CA 1.627 57.869 56.287 -0.075 0.000 0.931 374 K CB -0.093 32.367 32.500 -0.066 0.000 0.714 374 K HN 0.762 nan 8.250 nan 0.000 0.440 375 M N 0.008 119.543 119.600 -0.108 0.000 2.631 375 M HA 0.313 4.800 4.480 0.012 0.000 0.288 375 M C -1.708 174.508 176.300 -0.140 0.000 1.260 375 M CA -1.190 54.053 55.300 -0.096 0.000 0.842 375 M CB 2.233 34.794 32.600 -0.066 0.000 1.743 375 M HN -0.163 nan 8.290 nan 0.000 0.461 376 D N 0.178 120.519 120.400 -0.098 0.000 2.487 376 D HA 0.230 4.877 4.640 0.012 0.000 0.262 376 D C 0.814 177.065 176.300 -0.082 0.000 1.130 376 D CA -0.358 53.576 54.000 -0.110 0.000 1.038 376 D CB 0.448 41.219 40.800 -0.048 0.000 1.142 376 D HN 0.754 nan 8.370 nan 0.000 0.575 377 E N 0.580 120.755 120.200 -0.042 0.000 2.160 377 E HA -0.288 4.069 4.350 0.012 0.000 0.195 377 E C 0.827 177.530 176.600 0.171 0.000 0.991 377 E CA 1.331 57.793 56.400 0.104 0.000 0.810 377 E CB -0.738 29.077 29.700 0.192 0.000 0.742 377 E HN 0.555 nan 8.360 nan 0.000 0.466 378 N N 1.093 119.848 118.700 0.092 0.000 2.171 378 N HA -0.115 4.632 4.740 0.012 0.000 0.184 378 N C 1.961 177.509 175.510 0.063 0.000 1.021 378 N CA 1.327 54.424 53.050 0.078 0.000 0.854 378 N CB -0.128 38.390 38.487 0.052 0.000 0.994 378 N HN 0.240 nan 8.380 nan 0.000 0.426 379 Q N -0.298 119.530 119.800 0.047 0.000 2.167 379 Q HA -0.111 4.236 4.340 0.012 0.000 0.202 379 Q C 1.507 177.535 176.000 0.047 0.000 0.970 379 Q CA 0.863 56.681 55.803 0.024 0.000 0.855 379 Q CB -0.157 28.582 28.738 0.002 0.000 0.911 379 Q HN 0.389 nan 8.270 nan 0.000 0.438 380 F N 0.846 120.755 119.950 -0.069 0.000 2.095 380 F HA -0.239 4.295 4.527 0.012 0.000 0.298 380 F C 1.912 177.686 175.800 -0.044 0.000 1.104 380 F CA 1.208 59.170 58.000 -0.064 0.000 1.232 380 F CB -0.368 38.605 39.000 -0.044 0.000 0.987 380 F HN -0.199 nan 8.300 nan 0.000 0.475 381 V N 0.725 120.596 119.914 -0.073 0.000 2.343 381 V HA -0.314 3.813 4.120 0.012 0.000 0.247 381 V C 2.788 178.785 176.094 -0.162 0.000 1.051 381 V CA 1.799 63.994 62.300 -0.175 0.000 1.036 381 V CB -1.710 30.105 31.823 -0.014 0.000 0.654 381 V HN 0.518 nan 8.190 nan 0.000 0.451 382 A N 0.674 123.442 122.820 -0.087 0.000 1.877 382 A HA -0.159 4.168 4.320 0.012 0.000 0.216 382 A C 2.287 179.821 177.584 -0.085 0.000 1.186 382 A CA 2.262 54.259 52.037 -0.068 0.000 0.620 382 A CB -0.753 18.222 19.000 -0.042 0.000 0.822 382 A HN 0.710 nan 8.150 nan 0.000 0.443 383 V N -2.223 117.625 119.914 -0.109 0.000 3.380 383 V HA -0.020 4.107 4.120 0.012 0.000 0.268 383 V C 1.789 177.800 176.094 -0.139 0.000 1.168 383 V CA 1.958 64.204 62.300 -0.091 0.000 1.156 383 V CB -1.280 30.508 31.823 -0.059 0.000 0.785 383 V HN 0.667 nan 8.190 nan 0.000 0.487 384 T N -2.844 111.549 114.554 -0.268 0.000 3.001 384 T HA 0.269 4.626 4.350 0.012 0.000 0.251 384 T C 1.370 175.972 174.700 -0.163 0.000 1.040 384 T CA 0.826 62.755 62.100 -0.285 0.000 0.985 384 T CB 0.414 68.917 68.868 -0.607 0.000 1.011 384 T HN 0.780 nan 8.240 nan 0.000 0.509 385 S N 0.116 115.744 115.700 -0.120 0.000 4.428 385 S HA 0.047 4.524 4.470 0.012 0.000 0.199 385 S C 1.763 176.369 174.600 0.010 0.000 1.156 385 S CA 0.648 58.823 58.200 -0.042 0.000 1.134 385 S CB -0.514 62.654 63.200 -0.053 0.000 1.531 385 S HN 0.208 nan 8.310 nan 0.000 0.551 386 T N 3.737 118.294 114.554 0.006 0.000 2.665 386 T HA -0.087 4.271 4.350 0.012 0.000 0.268 386 T C 1.640 176.324 174.700 -0.027 0.000 1.035 386 T CA 2.070 64.194 62.100 0.041 0.000 1.151 386 T CB -0.798 68.089 68.868 0.032 0.000 0.862 386 T HN 0.434 nan 8.240 nan 0.000 0.438 387 N N 1.619 120.292 118.700 -0.045 0.000 2.069 387 N HA -0.031 4.716 4.740 0.012 0.000 0.191 387 N C 2.201 177.705 175.510 -0.010 0.000 1.031 387 N CA 1.487 54.503 53.050 -0.056 0.000 0.852 387 N CB -0.883 37.605 38.487 0.001 0.000 1.018 387 N HN 0.462 nan 8.380 nan 0.000 0.423 388 A N 0.970 123.832 122.820 0.070 0.000 1.917 388 A HA -0.094 4.233 4.320 0.012 0.000 0.219 388 A C 2.371 180.067 177.584 0.186 0.000 1.182 388 A CA 2.315 54.464 52.037 0.188 0.000 0.633 388 A CB -1.054 18.078 19.000 0.220 0.000 0.819 388 A HN 0.349 nan 8.150 nan 0.000 0.448 389 A N -0.314 122.581 122.820 0.125 0.000 1.883 389 A HA -0.202 4.125 4.320 0.012 0.000 0.217 389 A C 2.123 179.773 177.584 0.110 0.000 1.186 389 A CA 1.979 54.105 52.037 0.148 0.000 0.624 389 A CB -0.460 18.665 19.000 0.208 0.000 0.822 389 A HN 0.579 nan 8.150 nan 0.000 0.444 390 K N -0.582 119.798 120.400 -0.033 0.000 2.097 390 K HA 0.021 4.348 4.320 0.012 0.000 0.205 390 K C 1.752 178.302 176.600 -0.083 0.000 1.050 390 K CA 1.426 57.617 56.287 -0.160 0.000 0.938 390 K CB -0.306 31.862 32.500 -0.553 0.000 0.718 390 K HN 0.534 nan 8.250 nan 0.000 0.442 391 I N -0.204 120.281 120.570 -0.141 0.000 2.315 391 I HA -0.194 3.983 4.170 0.012 0.000 0.248 391 I C 1.119 176.951 176.117 -0.476 0.000 1.117 391 I CA 1.104 62.191 61.300 -0.355 0.000 1.404 391 I CB 0.036 37.640 38.000 -0.660 0.000 1.071 391 I HN 0.025 nan 8.210 nan 0.000 0.419 392 F N 0.481 120.408 119.950 -0.039 0.000 2.660 392 F HA 0.210 4.744 4.527 0.012 0.000 0.302 392 F C 0.884 176.657 175.800 -0.044 0.000 1.103 392 F CA -0.270 57.694 58.000 -0.060 0.000 1.340 392 F CB -0.678 38.275 39.000 -0.078 0.000 1.048 392 F HN 0.031 nan 8.300 nan 0.000 0.551 393 N N 0.660 119.424 118.700 0.106 0.000 2.754 393 N HA -0.203 4.544 4.740 0.012 0.000 0.248 393 N C 0.156 175.709 175.510 0.071 0.000 1.093 393 N CA 0.525 53.628 53.050 0.087 0.000 0.699 393 N CB -1.404 37.121 38.487 0.065 0.000 1.016 393 N HN 0.383 nan 8.380 nan 0.000 0.552 394 L N -1.102 120.176 121.223 0.092 0.000 2.858 394 L HA 0.172 4.519 4.340 0.012 0.000 0.251 394 L C 1.735 178.648 176.870 0.072 0.000 1.149 394 L CA -0.494 54.372 54.840 0.043 0.000 0.955 394 L CB -0.159 41.912 42.059 0.021 0.000 1.289 394 L HN 0.182 nan 8.230 nan 0.000 0.542 395 Y N 3.589 123.881 120.300 -0.014 0.000 1.857 395 Y HA -0.287 4.270 4.550 0.012 0.000 0.218 395 Y C -0.585 175.301 175.900 -0.023 0.000 1.057 395 Y CA 2.393 60.479 58.100 -0.024 0.000 1.006 395 Y CB -1.766 36.673 38.460 -0.034 0.000 0.886 395 Y HN 0.087 nan 8.280 nan 0.000 0.527 396 P HA -0.272 nan 4.420 nan 0.000 0.216 396 P C 1.325 178.394 177.300 -0.384 0.000 1.153 396 P CA 3.081 65.669 63.100 -0.853 0.000 0.858 396 P CB -0.516 30.863 31.700 -0.535 0.000 0.789 397 R N -0.838 119.532 120.500 -0.216 0.000 2.105 397 R HA -0.031 4.317 4.340 0.012 0.000 0.239 397 R C 0.774 177.008 176.300 -0.111 0.000 1.135 397 R CA 1.006 57.024 56.100 -0.136 0.000 0.967 397 R CB -0.424 29.815 30.300 -0.100 0.000 0.861 397 R HN 0.079 nan 8.270 nan 0.000 0.442 398 K N -0.440 119.905 120.400 -0.091 0.000 2.238 398 K HA 0.308 4.635 4.320 0.012 0.000 0.239 398 K C 0.346 176.936 176.600 -0.016 0.000 0.987 398 K CA -0.380 55.879 56.287 -0.047 0.000 0.857 398 K CB 1.483 33.968 32.500 -0.025 0.000 1.154 398 K HN 0.301 nan 8.250 nan 0.000 0.439 399 G N 1.072 109.875 108.800 0.005 0.000 2.179 399 G HA2 -0.309 3.658 3.960 0.012 0.000 0.257 399 G HA3 -0.309 3.658 3.960 0.012 0.000 0.257 399 G C 0.043 174.975 174.900 0.053 0.000 1.010 399 G CA 0.956 46.080 45.100 0.040 0.000 0.736 399 G HN 0.525 nan 8.290 nan 0.000 0.513 400 R N -0.674 119.826 120.500 0.001 0.000 2.563 400 R HA 0.413 4.760 4.340 0.012 0.000 0.262 400 R C -0.729 175.570 176.300 -0.003 0.000 1.128 400 R CA -1.123 54.981 56.100 0.007 0.000 0.969 400 R CB 0.606 30.878 30.300 -0.047 0.000 1.251 400 R HN 0.018 nan 8.270 nan 0.000 0.442 401 I N 3.983 124.573 120.570 0.033 0.000 2.260 401 I HA 0.401 4.578 4.170 0.012 0.000 0.297 401 I C -0.006 176.156 176.117 0.076 0.000 1.143 401 I CA 0.106 61.430 61.300 0.039 0.000 1.271 401 I CB 0.135 38.153 38.000 0.030 0.000 1.461 401 I HN 0.668 nan 8.210 nan 0.000 0.530 402 A N 5.723 128.566 122.820 0.037 0.000 2.594 402 A HA 0.639 4.967 4.320 0.012 0.000 0.295 402 A C -0.728 176.866 177.584 0.017 0.000 1.071 402 A CA -0.575 51.486 52.037 0.041 0.000 0.685 402 A CB 1.318 20.320 19.000 0.004 0.000 1.285 402 A HN 0.145 nan 8.150 nan 0.000 0.405 403 V N 1.600 121.531 119.914 0.028 0.000 2.557 403 V HA 0.401 4.528 4.120 0.012 0.000 0.301 403 V C 1.592 177.682 176.094 -0.007 0.000 1.026 403 V CA 2.196 64.508 62.300 0.020 0.000 1.137 403 V CB 0.227 32.068 31.823 0.031 0.000 0.917 403 V HN 2.315 nan 8.190 nan 0.000 0.484 404 G N 3.855 112.647 108.800 -0.013 0.000 2.232 404 G HA2 -0.224 3.744 3.960 0.012 0.000 0.226 404 G HA3 -0.224 3.744 3.960 0.012 0.000 0.226 404 G C 0.398 175.270 174.900 -0.047 0.000 0.996 404 G CA 0.108 45.191 45.100 -0.029 0.000 0.626 404 G HN 0.732 nan 8.290 nan 0.000 0.509 405 S N 1.479 117.147 115.700 -0.053 0.000 2.617 405 S HA 0.500 4.977 4.470 0.012 0.000 0.269 405 S C 0.023 174.589 174.600 -0.055 0.000 1.292 405 S CA -0.497 57.660 58.200 -0.070 0.000 1.010 405 S CB 1.017 64.170 63.200 -0.078 0.000 0.944 405 S HN 0.352 nan 8.310 nan 0.000 0.536 406 D N 1.502 121.867 120.400 -0.060 0.000 2.400 406 D HA 0.255 4.903 4.640 0.012 0.000 0.238 406 D C 0.078 176.353 176.300 -0.042 0.000 1.157 406 D CA 0.145 54.115 54.000 -0.051 0.000 0.889 406 D CB 0.385 41.152 40.800 -0.054 0.000 1.199 406 D HN 0.564 nan 8.370 nan 0.000 0.436 407 A N 2.223 125.019 122.820 -0.040 0.000 3.056 407 A HA 0.160 4.487 4.320 0.012 0.000 0.274 407 A C -0.558 177.013 177.584 -0.021 0.000 1.661 407 A CA -0.373 51.643 52.037 -0.034 0.000 1.363 407 A CB -0.264 18.707 19.000 -0.048 0.000 1.139 407 A HN 0.231 nan 8.150 nan 0.000 0.598 408 D N 1.043 121.434 120.400 -0.016 0.000 2.460 408 D HA 0.478 5.125 4.640 0.012 0.000 0.232 408 D C -0.578 175.725 176.300 0.005 0.000 1.079 408 D CA 0.165 54.162 54.000 -0.005 0.000 0.864 408 D CB 1.545 42.339 40.800 -0.010 0.000 1.048 408 D HN 0.136 nan 8.370 nan 0.000 0.523 409 V N 1.524 121.448 119.914 0.017 0.000 2.962 409 V HA 0.618 4.745 4.120 0.012 0.000 0.313 409 V C -0.183 175.944 176.094 0.055 0.000 1.099 409 V CA -0.877 61.441 62.300 0.029 0.000 0.971 409 V CB 2.726 34.560 31.823 0.020 0.000 1.028 409 V HN 0.158 nan 8.190 nan 0.000 0.430 410 V N 3.975 123.935 119.914 0.076 0.000 2.623 410 V HA 0.493 4.620 4.120 0.012 0.000 0.304 410 V C -0.554 175.622 176.094 0.137 0.000 1.054 410 V CA -0.375 61.998 62.300 0.123 0.000 0.882 410 V CB 2.061 33.990 31.823 0.176 0.000 1.002 410 V HN 0.695 nan 8.190 nan 0.000 0.424 411 I N 4.742 125.387 120.570 0.124 0.000 2.301 411 I HA 0.252 4.429 4.170 0.012 0.000 0.292 411 I C -0.507 175.689 176.117 0.132 0.000 1.046 411 I CA -0.085 61.277 61.300 0.104 0.000 1.282 411 I CB 0.657 38.691 38.000 0.055 0.000 1.409 411 I HN 0.611 nan 8.210 nan 0.000 0.484 412 W N 7.367 128.619 121.300 -0.081 0.000 2.433 412 W HA 0.278 4.945 4.660 0.012 0.000 0.315 412 W C -0.929 175.463 176.519 -0.213 0.000 1.087 412 W CA -0.349 56.891 57.345 -0.174 0.000 1.205 412 W CB 1.646 30.958 29.460 -0.248 0.000 1.288 412 W HN 0.415 nan 8.180 nan 0.000 0.504 413 D N 7.890 127.944 120.400 -0.577 0.000 2.392 413 D HA 0.183 4.830 4.640 0.012 0.000 0.228 413 D C -1.278 174.716 176.300 -0.511 0.000 1.074 413 D CA -2.084 51.689 54.000 -0.378 0.000 0.838 413 D CB 2.307 42.924 40.800 -0.304 0.000 1.067 413 D HN 0.131 nan 8.370 nan 0.000 0.511 414 P HA -0.019 nan 4.420 nan 0.000 0.223 414 P C -0.401 176.939 177.300 0.066 0.000 1.151 414 P CA 0.641 63.730 63.100 -0.018 0.000 0.787 414 P CB 0.617 32.486 31.700 0.283 0.000 0.788 415 D N 0.923 121.322 120.400 -0.002 0.000 2.634 415 D HA 0.212 4.860 4.640 0.012 0.000 0.318 415 D C 0.060 176.349 176.300 -0.018 0.000 1.226 415 D CA 0.001 54.021 54.000 0.033 0.000 0.899 415 D CB 0.587 41.413 40.800 0.043 0.000 1.025 415 D HN 0.269 nan 8.370 nan 0.000 0.501 416 K N 0.552 120.922 120.400 -0.050 0.000 2.690 416 K HA 0.295 4.623 4.320 0.012 0.000 0.264 416 K C -0.612 175.945 176.600 -0.071 0.000 1.040 416 K CA -0.515 55.726 56.287 -0.077 0.000 0.946 416 K CB 0.862 33.272 32.500 -0.151 0.000 1.268 416 K HN -0.104 nan 8.250 nan 0.000 0.473 417 M N 2.311 121.902 119.600 -0.015 0.000 2.240 417 M HA 0.195 4.683 4.480 0.012 0.000 0.317 417 M C -0.168 176.090 176.300 -0.068 0.000 1.087 417 M CA 0.283 55.568 55.300 -0.026 0.000 1.176 417 M CB 0.265 32.873 32.600 0.013 0.000 1.439 417 M HN 0.628 nan 8.290 nan 0.000 0.452 418 K N 1.003 121.351 120.400 -0.086 0.000 2.619 418 K HA 0.323 4.651 4.320 0.012 0.000 0.251 418 K C -1.691 174.869 176.600 -0.066 0.000 0.987 418 K CA -0.185 56.056 56.287 -0.076 0.000 0.844 418 K CB 1.561 33.999 32.500 -0.102 0.000 1.237 418 K HN 0.648 nan 8.250 nan 0.000 0.447 419 T N 5.501 120.033 114.554 -0.037 0.000 2.743 419 T HA 0.467 4.824 4.350 0.012 0.000 0.292 419 T C 0.253 174.954 174.700 0.001 0.000 0.972 419 T CA -0.487 61.602 62.100 -0.019 0.000 0.967 419 T CB 0.093 68.956 68.868 -0.008 0.000 0.926 419 T HN 0.471 nan 8.240 nan 0.000 0.459 420 I N 4.562 125.146 120.570 0.023 0.000 2.471 420 I HA 0.299 4.477 4.170 0.012 0.000 0.286 420 I C 0.837 176.986 176.117 0.054 0.000 1.079 420 I CA -0.075 61.261 61.300 0.059 0.000 1.398 420 I CB 0.519 38.589 38.000 0.117 0.000 1.403 420 I HN 0.654 nan 8.210 nan 0.000 0.530 421 T N 1.885 116.454 114.554 0.024 0.000 2.916 421 T HA 0.539 4.896 4.350 0.012 0.000 0.305 421 T C 0.439 175.046 174.700 -0.156 0.000 1.119 421 T CA -0.568 61.507 62.100 -0.040 0.000 1.008 421 T CB 1.934 70.772 68.868 -0.049 0.000 1.129 421 T HN 0.526 nan 8.240 nan 0.000 0.480 422 A N 1.750 124.395 122.820 -0.291 0.000 2.014 422 A HA 0.014 4.341 4.320 0.012 0.000 0.218 422 A C 2.109 179.318 177.584 -0.625 0.000 1.163 422 A CA 1.460 53.044 52.037 -0.755 0.000 0.652 422 A CB -0.733 17.949 19.000 -0.531 0.000 0.808 422 A HN 0.984 nan 8.150 nan 0.000 0.449 423 K N 0.226 120.446 120.400 -0.300 0.000 2.360 423 K HA -0.081 4.246 4.320 0.012 0.000 0.201 423 K C 1.253 177.781 176.600 -0.119 0.000 1.046 423 K CA 1.821 57.999 56.287 -0.182 0.000 0.945 423 K CB -0.182 32.250 32.500 -0.113 0.000 0.750 423 K HN 0.484 nan 8.250 nan 0.000 0.464 424 S N -0.413 115.221 115.700 -0.111 0.000 2.733 424 S HA 0.016 4.493 4.470 0.012 0.000 0.247 424 S C 0.432 175.078 174.600 0.076 0.000 1.043 424 S CA -0.902 57.291 58.200 -0.012 0.000 1.066 424 S CB -0.751 62.447 63.200 -0.002 0.000 1.045 424 S HN 0.615 nan 8.310 nan 0.000 0.586 425 H N 0.974 120.046 119.070 0.002 0.000 2.745 425 H HA 0.430 4.994 4.556 0.013 0.000 0.373 425 H C 0.443 175.771 175.328 -0.001 0.000 1.226 425 H CA -0.727 55.325 56.048 0.006 0.000 1.435 425 H CB 0.587 30.363 29.762 0.025 0.000 1.461 425 H HN -0.170 nan 8.280 nan 0.000 0.616 426 K N 1.067 121.508 120.400 0.068 0.000 2.426 426 K HA 0.030 4.357 4.320 0.012 0.000 0.193 426 K C 0.875 177.396 176.600 -0.132 0.000 1.028 426 K CA 0.084 56.355 56.287 -0.028 0.000 1.047 426 K CB 0.176 32.630 32.500 -0.076 0.000 0.821 426 K HN 0.527 nan 8.250 nan 0.000 0.513 427 S N 0.645 116.116 115.700 -0.381 0.000 2.600 427 S HA 0.031 4.509 4.470 0.012 0.000 0.265 427 S C 1.457 175.944 174.600 -0.189 0.000 1.325 427 S CA 0.318 58.303 58.200 -0.358 0.000 1.002 427 S CB 0.872 63.757 63.200 -0.526 0.000 0.921 427 S HN 0.444 nan 8.310 nan 0.000 0.554 428 T N 0.057 114.570 114.554 -0.068 0.000 3.057 428 T HA 0.129 4.486 4.350 0.012 0.000 0.254 428 T C 0.949 175.696 174.700 0.079 0.000 1.094 428 T CA 0.465 62.580 62.100 0.024 0.000 1.088 428 T CB -0.868 68.008 68.868 0.014 0.000 0.934 428 T HN 0.701 nan 8.240 nan 0.000 0.497 429 V N 0.659 120.613 119.914 0.067 0.000 3.237 429 V HA 0.386 4.513 4.120 0.012 0.000 0.305 429 V C 1.147 177.368 176.094 0.210 0.000 1.096 429 V CA -0.413 61.960 62.300 0.122 0.000 1.130 429 V CB 0.743 32.617 31.823 0.086 0.000 1.048 429 V HN 0.202 nan 8.190 nan 0.000 0.484 430 E N 0.880 121.169 120.200 0.149 0.000 2.216 430 E HA 0.143 4.500 4.350 0.012 0.000 0.192 430 E C -0.423 176.085 176.600 -0.155 0.000 0.988 430 E CA 0.978 57.387 56.400 0.014 0.000 0.834 430 E CB -0.103 29.601 29.700 0.007 0.000 0.772 430 E HN 0.797 nan 8.360 nan 0.000 0.479 431 Y N -0.224 120.112 120.300 0.059 0.000 2.567 431 Y HA 0.420 4.976 4.550 0.009 0.000 0.333 431 Y C -0.244 175.675 175.900 0.032 0.000 1.106 431 Y CA -1.125 56.981 58.100 0.009 0.000 1.157 431 Y CB 1.559 40.008 38.460 -0.019 0.000 1.277 431 Y HN -0.241 nan 8.280 nan 0.000 0.490 432 N N 1.618 120.386 118.700 0.113 0.000 2.480 432 N HA 0.260 5.007 4.740 0.012 0.000 0.289 432 N C 0.440 175.839 175.510 -0.185 0.000 1.073 432 N CA -0.409 52.660 53.050 0.033 0.000 0.885 432 N CB 0.856 39.438 38.487 0.158 0.000 1.421 432 N HN 0.714 nan 8.380 nan 0.000 0.503 433 I N -0.163 120.068 120.570 -0.566 0.000 3.010 433 I HA -0.014 4.163 4.170 0.012 0.000 0.271 433 I C -0.288 175.457 176.117 -0.620 0.000 1.293 433 I CA 1.094 61.799 61.300 -0.991 0.000 1.452 433 I CB -0.337 36.774 38.000 -1.482 0.000 1.082 433 I HN 0.366 nan 8.210 nan 0.000 0.484 434 F N 1.158 121.078 119.950 -0.050 0.000 2.654 434 F HA 0.358 4.891 4.527 0.010 0.000 0.303 434 F C 0.896 176.711 175.800 0.024 0.000 1.099 434 F CA -1.104 56.905 58.000 0.016 0.000 1.270 434 F CB -0.533 38.487 39.000 0.033 0.000 1.024 434 F HN -0.013 nan 8.300 nan 0.000 0.548 435 E N 0.909 121.185 120.200 0.127 0.000 2.765 435 E HA 0.221 4.578 4.350 0.012 0.000 0.256 435 E C 1.501 178.156 176.600 0.092 0.000 0.935 435 E CA 1.227 57.679 56.400 0.086 0.000 0.954 435 E CB 0.038 29.773 29.700 0.058 0.000 0.908 435 E HN 0.541 nan 8.360 nan 0.000 0.500 436 G N 3.766 112.607 108.800 0.069 0.000 2.234 436 G HA2 -0.380 3.588 3.960 0.012 0.000 0.260 436 G HA3 -0.380 3.588 3.960 0.012 0.000 0.260 436 G C 0.509 175.449 174.900 0.065 0.000 0.987 436 G CA 0.328 45.464 45.100 0.061 0.000 0.625 436 G HN 0.635 nan 8.290 nan 0.000 0.532 437 M N 2.414 122.068 119.600 0.090 0.000 2.268 437 M HA 0.358 4.845 4.480 0.012 0.000 0.349 437 M C 0.621 176.925 176.300 0.007 0.000 1.485 437 M CA 0.288 55.630 55.300 0.070 0.000 1.094 437 M CB 0.133 32.795 32.600 0.104 0.000 1.843 437 M HN 0.420 nan 8.290 nan 0.000 0.460 438 E N 5.503 125.685 120.200 -0.031 0.000 2.092 438 E HA 0.401 4.758 4.350 0.012 0.000 0.271 438 E C -1.382 175.043 176.600 -0.291 0.000 0.919 438 E CA -0.983 55.354 56.400 -0.106 0.000 0.760 438 E CB 0.603 30.265 29.700 -0.063 0.000 1.106 438 E HN 0.611 nan 8.360 nan 0.000 0.408 439 C N 2.882 122.012 119.300 -0.284 0.000 2.365 439 C HA 0.407 4.875 4.460 0.012 0.000 0.349 439 C C -0.336 174.409 174.990 -0.409 0.000 1.191 439 C CA -0.882 57.919 59.018 -0.363 0.000 2.114 439 C CB -0.187 27.493 27.740 -0.100 0.000 2.367 439 C HN 0.809 nan 8.230 nan 0.000 0.530 440 H N 0.208 119.355 119.070 0.129 0.000 2.539 440 H HA 0.591 5.154 4.556 0.011 0.000 0.247 440 H C 0.298 175.723 175.328 0.162 0.000 1.363 440 H CA -0.023 56.092 56.048 0.112 0.000 1.371 440 H CB 0.228 30.068 29.762 0.130 0.000 1.438 440 H HN 1.148 nan 8.280 nan 0.000 0.523 441 G N 0.921 109.710 108.800 -0.019 0.000 1.980 441 G HA2 0.382 4.349 3.960 0.012 0.000 0.198 441 G HA3 0.382 4.349 3.960 0.012 0.000 0.198 441 G C -0.953 173.476 174.900 -0.786 0.000 1.587 441 G CA -0.448 44.404 45.100 -0.413 0.000 0.975 441 G HN 0.726 nan 8.290 nan 0.000 0.682 442 S N 1.559 116.444 115.700 -1.360 0.000 2.638 442 S HA 0.917 5.394 4.470 0.012 0.000 0.274 442 S C -3.383 170.321 174.600 -1.495 0.000 1.157 442 S CA -1.698 55.685 58.200 -1.362 0.000 0.826 442 S CB 2.827 65.684 63.200 -0.572 0.000 1.139 442 S HN 0.374 nan 8.310 nan 0.000 0.474 443 P HA 0.396 nan 4.420 nan 0.000 0.275 443 P C 0.026 177.265 177.300 -0.102 0.000 1.228 443 P CA -0.572 62.328 63.100 -0.334 0.000 0.786 443 P CB 0.659 32.297 31.700 -0.104 0.000 0.927 444 L N 1.654 122.869 121.223 -0.013 0.000 2.445 444 L HA 0.226 4.574 4.340 0.012 0.000 0.207 444 L C -0.004 176.932 176.870 0.110 0.000 1.053 444 L CA 0.586 55.442 54.840 0.026 0.000 0.841 444 L CB 0.546 42.577 42.059 -0.047 0.000 1.074 444 L HN 0.113 nan 8.230 nan 0.000 0.479 445 V N 0.016 120.015 119.914 0.143 0.000 2.760 445 V HA 0.430 4.558 4.120 0.012 0.000 0.309 445 V C -0.804 175.409 176.094 0.198 0.000 1.077 445 V CA -0.692 61.699 62.300 0.152 0.000 0.910 445 V CB 2.452 34.307 31.823 0.054 0.000 1.008 445 V HN -0.254 nan 8.190 nan 0.000 0.424 446 V N 5.429 125.484 119.914 0.235 0.000 2.588 446 V HA 0.590 4.718 4.120 0.012 0.000 0.304 446 V C -0.619 175.544 176.094 0.114 0.000 1.042 446 V CA -0.395 62.003 62.300 0.163 0.000 0.877 446 V CB 1.959 33.870 31.823 0.146 0.000 0.996 446 V HN 0.711 nan 8.190 nan 0.000 0.425 447 I N 3.316 123.929 120.570 0.072 0.000 2.418 447 I HA 0.509 4.686 4.170 0.012 0.000 0.287 447 I C -0.204 175.931 176.117 0.031 0.000 1.008 447 I CA -0.235 61.092 61.300 0.045 0.000 1.104 447 I CB 2.084 40.102 38.000 0.029 0.000 1.264 447 I HN 0.594 nan 8.210 nan 0.000 0.438 448 S N 5.442 121.158 115.700 0.027 0.000 2.478 448 S HA 0.332 4.810 4.470 0.012 0.000 0.312 448 S C -0.073 174.532 174.600 0.009 0.000 1.094 448 S CA -0.215 57.996 58.200 0.018 0.000 1.081 448 S CB 0.854 64.070 63.200 0.026 0.000 1.007 448 S HN 0.720 nan 8.310 nan 0.000 0.475 449 Q N 2.748 122.546 119.800 -0.003 0.000 2.475 449 Q HA -0.219 4.128 4.340 0.012 0.000 0.280 449 Q C 0.917 176.905 176.000 -0.019 0.000 1.234 449 Q CA 0.789 56.585 55.803 -0.012 0.000 0.873 449 Q CB -2.011 26.725 28.738 -0.003 0.000 1.256 449 Q HN 1.611 nan 8.270 nan 0.000 0.475 450 G N -0.398 108.388 108.800 -0.023 0.000 2.189 450 G HA2 -0.352 3.615 3.960 0.012 0.000 0.267 450 G HA3 -0.352 3.615 3.960 0.012 0.000 0.267 450 G C 0.018 174.903 174.900 -0.024 0.000 0.975 450 G CA 0.916 45.994 45.100 -0.037 0.000 0.644 450 G HN 0.298 nan 8.290 nan 0.000 0.537 451 K N -0.057 120.339 120.400 -0.006 0.000 2.182 451 K HA 0.605 4.932 4.320 0.012 0.000 0.262 451 K C 0.395 177.006 176.600 0.018 0.000 0.957 451 K CA -0.962 55.327 56.287 0.004 0.000 0.842 451 K CB 1.716 34.222 32.500 0.010 0.000 1.099 451 K HN 0.193 nan 8.250 nan 0.000 0.438 452 I N 3.420 124.002 120.570 0.018 0.000 2.517 452 I HA -0.073 4.105 4.170 0.012 0.000 0.285 452 I C 1.267 177.412 176.117 0.046 0.000 1.106 452 I CA -0.017 61.302 61.300 0.031 0.000 1.402 452 I CB 0.618 38.626 38.000 0.014 0.000 1.399 452 I HN 0.497 nan 8.210 nan 0.000 0.535 453 V N 3.730 123.692 119.914 0.081 0.000 3.556 453 V HA 0.357 4.484 4.120 0.012 0.000 0.287 453 V C -0.111 176.098 176.094 0.192 0.000 1.422 453 V CA -0.022 62.341 62.300 0.104 0.000 1.038 453 V CB 0.090 31.966 31.823 0.088 0.000 0.850 453 V HN 0.536 nan 8.190 nan 0.000 0.437 454 F N 2.500 122.445 119.950 -0.009 0.000 2.607 454 F HA 0.728 5.262 4.527 0.012 0.000 0.322 454 F C -0.977 174.812 175.800 -0.018 0.000 1.176 454 F CA -0.718 57.273 58.000 -0.016 0.000 0.977 454 F CB 1.702 40.691 39.000 -0.019 0.000 1.242 454 F HN 0.466 nan 8.300 nan 0.000 0.465 455 E N 4.129 123.989 120.200 -0.567 0.000 2.400 455 E HA 0.307 4.665 4.350 0.012 0.000 0.285 455 E C -1.426 174.889 176.600 -0.475 0.000 1.005 455 E CA -0.872 55.278 56.400 -0.416 0.000 0.816 455 E CB 1.564 31.160 29.700 -0.173 0.000 1.220 455 E HN 0.454 nan 8.360 nan 0.000 0.426 456 D N 1.623 121.804 120.400 -0.366 0.000 2.837 456 D HA -0.223 4.425 4.640 0.012 0.000 0.230 456 D C 0.975 177.075 176.300 -0.333 0.000 1.152 456 D CA 2.067 55.904 54.000 -0.271 0.000 0.736 456 D CB -1.535 39.157 40.800 -0.180 0.000 1.084 456 D HN 1.318 nan 8.370 nan 0.000 0.429 457 G N -0.832 107.626 108.800 -0.570 0.000 2.184 457 G HA2 -0.343 3.624 3.960 0.012 0.000 0.264 457 G HA3 -0.343 3.624 3.960 0.012 0.000 0.264 457 G C 0.118 174.803 174.900 -0.359 0.000 0.975 457 G CA 0.447 45.289 45.100 -0.430 0.000 0.642 457 G HN 0.470 nan 8.290 nan 0.000 0.536 458 N N 0.088 118.516 118.700 -0.454 0.000 2.361 458 N HA 0.635 5.382 4.740 0.012 0.000 0.302 458 N C -0.063 175.380 175.510 -0.111 0.000 1.074 458 N CA -0.316 52.626 53.050 -0.181 0.000 0.850 458 N CB 2.208 40.624 38.487 -0.118 0.000 1.228 458 N HN 0.628 nan 8.380 nan 0.000 0.491 459 I N -0.881 119.755 120.570 0.110 0.000 2.437 459 I HA 0.514 4.691 4.170 0.012 0.000 0.298 459 I C -0.267 175.907 176.117 0.095 0.000 0.984 459 I CA -0.182 61.236 61.300 0.197 0.000 1.214 459 I CB 1.681 39.830 38.000 0.249 0.000 1.365 459 I HN 0.323 nan 8.210 nan 0.000 0.469 460 S N 7.160 122.913 115.700 0.089 0.000 2.746 460 S HA 0.635 5.112 4.470 0.012 0.000 0.273 460 S C -0.874 173.773 174.600 0.077 0.000 1.172 460 S CA -0.441 57.799 58.200 0.068 0.000 1.116 460 S CB 0.507 63.731 63.200 0.039 0.000 1.057 460 S HN 0.889 nan 8.310 nan 0.000 0.483 461 V N 2.033 122.004 119.914 0.096 0.000 2.960 461 V HA 0.863 4.990 4.120 0.012 0.000 0.315 461 V C -0.237 175.945 176.094 0.146 0.000 1.087 461 V CA -0.767 61.597 62.300 0.107 0.000 0.982 461 V CB 1.880 33.755 31.823 0.088 0.000 1.039 461 V HN 0.617 nan 8.190 nan 0.000 0.437 462 S N 1.834 117.612 115.700 0.129 0.000 2.456 462 S HA 0.447 4.924 4.470 0.012 0.000 0.316 462 S C -0.300 174.389 174.600 0.149 0.000 1.089 462 S CA -0.619 57.649 58.200 0.113 0.000 1.101 462 S CB 0.995 64.233 63.200 0.063 0.000 0.995 462 S HN 0.840 nan 8.310 nan 0.000 0.468 463 K N 1.698 122.177 120.400 0.132 0.000 2.447 463 K HA 0.295 4.622 4.320 0.012 0.000 0.281 463 K C 1.175 177.802 176.600 0.044 0.000 1.031 463 K CA 0.960 57.309 56.287 0.103 0.000 1.019 463 K CB -0.043 32.338 32.500 -0.199 0.000 0.918 463 K HN 0.965 nan 8.250 nan 0.000 0.476 464 G N 3.835 112.674 108.800 0.065 0.000 2.159 464 G HA2 -0.297 3.671 3.960 0.012 0.000 0.256 464 G HA3 -0.297 3.671 3.960 0.012 0.000 0.256 464 G C 0.473 175.395 174.900 0.037 0.000 0.977 464 G CA 0.502 45.613 45.100 0.018 0.000 0.652 464 G HN 0.679 nan 8.290 nan 0.000 0.531 465 M N 1.312 120.948 119.600 0.061 0.000 2.349 465 M HA 0.338 4.825 4.480 0.012 0.000 0.266 465 M C 1.733 178.078 176.300 0.075 0.000 1.076 465 M CA 1.586 56.921 55.300 0.058 0.000 1.126 465 M CB -0.313 32.321 32.600 0.058 0.000 1.392 465 M HN 0.573 nan 8.290 nan 0.000 0.440 466 G N 1.248 110.112 108.800 0.107 0.000 2.432 466 G HA2 0.310 4.277 3.960 0.012 0.000 0.239 466 G HA3 0.310 4.277 3.960 0.012 0.000 0.239 466 G C -0.680 174.350 174.900 0.217 0.000 1.291 466 G CA -0.525 44.675 45.100 0.166 0.000 0.863 466 G HN 0.473 nan 8.290 nan 0.000 0.560 467 R N 0.446 121.014 120.500 0.113 0.000 2.540 467 R HA 0.335 4.682 4.340 0.012 0.000 0.287 467 R C -0.690 175.437 176.300 -0.288 0.000 0.980 467 R CA -0.772 55.338 56.100 0.016 0.000 0.966 467 R CB 1.722 32.001 30.300 -0.034 0.000 1.106 467 R HN 0.498 nan 8.270 nan 0.000 0.480 468 F N 3.719 123.366 119.950 -0.504 0.000 2.467 468 F HA 0.254 4.789 4.527 0.012 0.000 0.362 468 F C -0.385 175.138 175.800 -0.463 0.000 1.090 468 F CA -0.653 56.798 58.000 -0.915 0.000 1.202 468 F CB 0.564 39.343 39.000 -0.367 0.000 1.113 468 F HN 0.272 nan 8.300 nan 0.000 0.541 469 I N 9.049 128.872 120.570 -1.245 0.000 2.337 469 I HA 0.235 4.413 4.170 0.012 0.000 0.285 469 I C -2.286 173.143 176.117 -1.148 0.000 1.041 469 I CA -2.305 58.457 61.300 -0.897 0.000 1.199 469 I CB 0.672 38.360 38.000 -0.520 0.000 1.370 469 I HN 0.412 nan 8.210 nan 0.000 0.470 470 P HA 0.298 nan 4.420 nan 0.000 0.275 470 P C -0.721 176.406 177.300 -0.288 0.000 1.228 470 P CA -0.420 62.367 63.100 -0.522 0.000 0.786 470 P CB 1.051 32.668 31.700 -0.138 0.000 0.927 471 R N 1.755 122.145 120.500 -0.182 0.000 2.561 471 R HA 0.402 4.750 4.340 0.012 0.000 0.297 471 R C 0.018 176.287 176.300 -0.052 0.000 0.969 471 R CA -0.928 55.107 56.100 -0.108 0.000 0.879 471 R CB 2.193 32.433 30.300 -0.099 0.000 1.178 471 R HN 0.371 nan 8.270 nan 0.000 0.445 472 K N 3.337 123.720 120.400 -0.028 0.000 2.202 472 K HA 0.233 4.560 4.320 0.012 0.000 0.264 472 K C -1.984 174.607 176.600 -0.015 0.000 1.010 472 K CA -1.415 54.867 56.287 -0.008 0.000 0.940 472 K CB 0.468 32.976 32.500 0.014 0.000 0.983 472 K HN 0.304 nan 8.250 nan 0.000 0.475 473 P HA 0.062 nan 4.420 nan 0.000 0.286 473 P C -0.529 176.695 177.300 -0.126 0.000 1.293 473 P CA -0.300 62.681 63.100 -0.198 0.000 0.770 473 P CB 0.203 31.686 31.700 -0.362 0.000 1.206 474 F N -4.467 115.311 119.950 -0.285 0.000 2.891 474 F HA -0.137 4.397 4.527 0.012 0.000 0.272 474 F C -1.860 173.927 175.800 -0.023 0.000 1.004 474 F CA -0.068 57.715 58.000 -0.360 0.000 0.938 474 F CB -2.973 35.837 39.000 -0.317 0.000 0.939 474 F HN 0.218 nan 8.300 nan 0.000 0.833 475 P HA 0.029 nan 4.420 nan 0.000 0.266 475 P C 1.101 178.554 177.300 0.254 0.000 1.215 475 P CA 0.212 63.423 63.100 0.186 0.000 0.763 475 P CB 0.741 32.510 31.700 0.115 0.000 0.806 476 E N 2.089 122.408 120.200 0.199 0.000 2.086 476 E HA -0.298 4.059 4.350 0.012 0.000 0.200 476 E C 1.675 178.385 176.600 0.183 0.000 1.012 476 E CA 1.569 58.079 56.400 0.183 0.000 0.812 476 E CB -0.664 29.117 29.700 0.135 0.000 0.743 476 E HN 0.695 nan 8.360 nan 0.000 0.453 477 H N -0.078 119.027 119.070 0.058 0.000 2.394 477 H HA -0.167 4.396 4.556 0.012 0.000 0.297 477 H C 1.900 177.263 175.328 0.059 0.000 1.113 477 H CA 1.266 57.333 56.048 0.031 0.000 1.277 477 H CB 0.281 30.030 29.762 -0.022 0.000 1.370 477 H HN 0.040 nan 8.280 nan 0.000 0.506 478 L N -0.985 120.227 121.223 -0.019 0.000 2.269 478 L HA -0.037 4.310 4.340 0.012 0.000 0.200 478 L C 1.945 178.707 176.870 -0.180 0.000 1.069 478 L CA 0.922 55.675 54.840 -0.144 0.000 0.804 478 L CB -0.653 41.274 42.059 -0.221 0.000 0.987 478 L HN 0.196 nan 8.230 nan 0.000 0.468 479 Y N -0.570 119.763 120.300 0.055 0.000 2.544 479 Y HA -0.057 4.501 4.550 0.012 0.000 0.286 479 Y C 2.477 178.419 175.900 0.069 0.000 1.141 479 Y CA 0.443 58.602 58.100 0.098 0.000 1.299 479 Y CB -0.189 38.405 38.460 0.223 0.000 1.030 479 Y HN 0.252 nan 8.280 nan 0.000 0.543 480 Q N -0.039 119.850 119.800 0.147 0.000 2.084 480 Q HA -0.204 4.143 4.340 0.012 0.000 0.202 480 Q C 2.190 178.224 176.000 0.057 0.000 0.978 480 Q CA 1.492 57.351 55.803 0.093 0.000 0.844 480 Q CB -0.087 28.694 28.738 0.072 0.000 0.898 480 Q HN 0.437 nan 8.270 nan 0.000 0.426 481 R N -0.439 120.074 120.500 0.023 0.000 2.075 481 R HA -0.094 4.253 4.340 0.012 0.000 0.232 481 R C 2.311 178.622 176.300 0.020 0.000 1.126 481 R CA 1.129 57.234 56.100 0.008 0.000 0.963 481 R CB -0.233 30.050 30.300 -0.029 0.000 0.858 481 R HN 0.098 nan 8.270 nan 0.000 0.435 482 V N 1.079 120.989 119.914 -0.006 0.000 2.287 482 V HA -0.292 3.835 4.120 0.012 0.000 0.248 482 V C 2.290 178.436 176.094 0.087 0.000 1.053 482 V CA 1.824 64.132 62.300 0.014 0.000 1.027 482 V CB -0.469 31.320 31.823 -0.056 0.000 0.646 482 V HN 0.325 nan 8.190 nan 0.000 0.447 483 R N -0.452 120.115 120.500 0.111 0.000 2.081 483 R HA -0.111 4.237 4.340 0.012 0.000 0.235 483 R C 2.255 178.588 176.300 0.054 0.000 1.131 483 R CA 1.736 57.888 56.100 0.087 0.000 0.960 483 R CB -0.444 29.896 30.300 0.066 0.000 0.856 483 R HN 0.449 nan 8.270 nan 0.000 0.436 484 I N 0.524 121.123 120.570 0.048 0.000 2.142 484 I HA -0.293 3.884 4.170 0.012 0.000 0.240 484 I C 2.459 178.604 176.117 0.048 0.000 1.078 484 I CA 1.445 62.764 61.300 0.031 0.000 1.343 484 I CB -0.301 37.718 38.000 0.031 0.000 1.046 484 I HN 0.146 nan 8.210 nan 0.000 0.405 485 R N 0.438 121.004 120.500 0.110 0.000 2.091 485 R HA -0.142 4.205 4.340 0.012 0.000 0.238 485 R C 2.450 178.870 176.300 0.201 0.000 1.136 485 R CA 1.795 58.034 56.100 0.232 0.000 0.959 485 R CB -0.513 29.916 30.300 0.216 0.000 0.856 485 R HN 0.295 nan 8.270 nan 0.000 0.437 486 S N 0.753 116.525 115.700 0.121 0.000 2.399 486 S HA -0.142 4.335 4.470 0.012 0.000 0.231 486 S C 1.747 176.381 174.600 0.055 0.000 1.022 486 S CA 1.155 59.413 58.200 0.097 0.000 0.983 486 S CB -0.042 63.207 63.200 0.082 0.000 0.803 486 S HN 0.294 nan 8.310 nan 0.000 0.480 487 K N 0.615 121.026 120.400 0.018 0.000 2.426 487 K HA 0.173 4.500 4.320 0.012 0.000 0.193 487 K C 1.076 177.621 176.600 -0.091 0.000 1.028 487 K CA 0.308 56.580 56.287 -0.025 0.000 1.047 487 K CB 0.276 32.761 32.500 -0.026 0.000 0.821 487 K HN 0.152 nan 8.250 nan 0.000 0.513 488 V N 0.109 119.924 119.914 -0.165 0.000 3.570 488 V HA 0.089 4.216 4.120 0.012 0.000 0.257 488 V C 0.267 175.971 176.094 -0.649 0.000 1.272 488 V CA 0.443 62.487 62.300 -0.426 0.000 1.079 488 V CB 0.191 31.660 31.823 -0.589 0.000 0.829 488 V HN 0.142 nan 8.190 nan 0.000 0.454 489 F N 0.878 120.832 119.950 0.008 0.000 2.708 489 F HA 0.557 5.092 4.527 0.012 0.000 0.300 489 F C 1.586 177.394 175.800 0.013 0.000 1.118 489 F CA -0.619 57.387 58.000 0.010 0.000 1.307 489 F CB -0.367 38.638 39.000 0.009 0.000 0.986 489 F HN 0.105 nan 8.300 nan 0.000 0.522 490 G N 0.000 108.858 108.800 0.097 0.000 5.446 490 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 490 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 490 G CA 0.000 45.148 45.100 0.080 0.000 0.502 490 G HN 0.000 nan 8.290 nan 0.000 0.925