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 2bfe_1_B DATA FIRST_RESID 14 DATA SEQUENCE EYGQTQKMNL FQSVTSALDN SLAKDPTAVI FGEDVAFGGV FRCTVGLRDK DATA SEQUENCE YGKDRVFNTP LCEQGIVGFG IGIAVTGATA IAEIQFADYI FPAFDQIVNE DATA SEQUENCE AAKYRYRSGD LFNCGSLTIR SPWGCVGHGA LYHSQSPEAF FAHCPGIKVV DATA SEQUENCE IPRSPFQAKG LLLSCIEDKN PCIFFEPKIL YRAAAEEVPI EPYNIPLSQA DATA SEQUENCE EVIQEGSDVT LVAWGTQVHV IREVASMAKE KLGVSCEVID LRTIIPWDVD DATA SEQUENCE TICKSVIKTG RLLISHEAPL TGGFASEISS TVQEECFLNL EAPISRVCGY DATA SEQUENCE DTPFPHIFEP FYIPDKWKCY DALRKMINY 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.369 176.600 -0.386 0.000 1.382 14 E CA 0.000 56.223 56.400 -0.295 0.000 0.976 14 E CB 0.000 29.454 29.700 -0.410 0.000 0.812 15 Y N 0.783 121.066 120.300 -0.027 0.000 2.706 15 Y HA 0.451 5.001 4.550 -0.000 0.000 0.255 15 Y C 0.867 176.760 175.900 -0.013 0.000 1.163 15 Y CA 0.516 58.597 58.100 -0.032 0.000 1.174 15 Y CB 1.510 39.895 38.460 -0.124 0.000 1.200 15 Y HN 0.209 nan 8.280 nan 0.000 0.544 16 G N 0.529 109.393 108.800 0.105 0.000 2.615 16 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 16 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 16 G C -0.450 174.488 174.900 0.064 0.000 1.339 16 G CA -0.694 44.450 45.100 0.075 0.000 0.884 16 G HN 0.222 nan 8.290 nan 0.000 0.559 17 Q N 0.508 120.339 119.800 0.052 0.000 2.330 17 Q HA 0.466 4.806 4.340 -0.000 0.000 0.279 17 Q C 0.899 176.931 176.000 0.052 0.000 1.024 17 Q CA 0.835 56.663 55.803 0.042 0.000 0.900 17 Q CB 0.233 28.991 28.738 0.035 0.000 1.221 17 Q HN 1.021 nan 8.270 nan 0.000 0.396 18 T N 0.947 115.529 114.554 0.047 0.000 2.932 18 T HA 0.556 4.906 4.350 -0.000 0.000 0.289 18 T C -0.499 174.225 174.700 0.041 0.000 1.039 18 T CA -0.885 61.248 62.100 0.055 0.000 1.024 18 T CB 1.892 70.799 68.868 0.064 0.000 1.090 18 T HN 0.643 nan 8.240 nan 0.000 0.496 19 Q N 0.166 119.991 119.800 0.042 0.000 2.433 19 Q HA 0.404 4.744 4.340 -0.000 0.000 0.279 19 Q C -0.782 175.234 176.000 0.027 0.000 1.105 19 Q CA -1.138 54.681 55.803 0.027 0.000 0.815 19 Q CB 2.514 31.263 28.738 0.018 0.000 1.403 19 Q HN 0.544 nan 8.270 nan 0.000 0.435 20 K N 1.877 122.285 120.400 0.013 0.000 2.447 20 K HA 0.178 4.498 4.320 -0.000 0.000 0.281 20 K C -0.516 176.076 176.600 -0.014 0.000 1.031 20 K CA 0.795 57.085 56.287 0.006 0.000 1.019 20 K CB 0.341 32.839 32.500 -0.003 0.000 0.918 20 K HN 0.445 nan 8.250 nan 0.000 0.476 21 M N 2.938 122.529 119.600 -0.015 0.000 2.386 21 M HA 0.138 4.618 4.480 -0.000 0.000 0.293 21 M C -0.306 175.950 176.300 -0.074 0.000 1.120 21 M CA -1.138 54.124 55.300 -0.063 0.000 0.909 21 M CB 2.094 34.673 32.600 -0.035 0.000 1.661 21 M HN 0.601 nan 8.290 nan 0.000 0.452 22 N N 1.460 120.059 118.700 -0.169 0.000 2.364 22 N HA 0.226 4.966 4.740 -0.000 0.000 0.264 22 N C 0.406 175.860 175.510 -0.093 0.000 1.263 22 N CA -0.704 52.267 53.050 -0.131 0.000 0.959 22 N CB 0.463 38.846 38.487 -0.174 0.000 1.204 22 N HN 0.694 nan 8.380 nan 0.000 0.550 23 L N -0.394 120.853 121.223 0.041 0.000 2.012 23 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 23 L C 2.011 179.027 176.870 0.244 0.000 1.073 23 L CA 1.689 56.621 54.840 0.154 0.000 0.748 23 L CB -1.219 40.951 42.059 0.184 0.000 0.891 23 L HN 0.707 nan 8.230 nan 0.000 0.431 24 F N -0.226 119.887 119.950 0.271 0.000 2.126 24 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 24 F C 2.206 178.020 175.800 0.023 0.000 1.096 24 F CA 1.632 59.674 58.000 0.069 0.000 1.255 24 F CB -1.372 37.494 39.000 -0.224 0.000 0.997 24 F HN 0.210 nan 8.300 nan 0.000 0.479 25 Q N 0.925 120.455 119.800 -0.451 0.000 2.124 25 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 25 Q C 2.557 178.514 176.000 -0.071 0.000 0.977 25 Q CA 2.058 57.696 55.803 -0.276 0.000 0.850 25 Q CB -0.369 28.116 28.738 -0.423 0.000 0.901 25 Q HN 0.692 nan 8.270 nan 0.000 0.429 26 S N -0.299 115.378 115.700 -0.038 0.000 2.402 26 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 26 S C 2.031 176.634 174.600 0.006 0.000 1.021 26 S CA 1.030 59.232 58.200 0.003 0.000 0.974 26 S CB -0.426 62.794 63.200 0.034 0.000 0.800 26 S HN 0.143 nan 8.310 nan 0.000 0.484 27 V N 2.227 122.180 119.914 0.064 0.000 2.358 27 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 27 V C 2.880 178.976 176.094 0.004 0.000 1.047 27 V CA 2.219 64.551 62.300 0.053 0.000 1.035 27 V CB -1.432 30.489 31.823 0.165 0.000 0.658 27 V HN 0.606 nan 8.190 nan 0.000 0.452 28 T N -0.752 113.826 114.554 0.040 0.000 2.759 28 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 28 T C 2.127 176.826 174.700 -0.001 0.000 1.042 28 T CA 1.880 63.996 62.100 0.027 0.000 1.140 28 T CB -0.322 68.588 68.868 0.071 0.000 0.864 28 T HN 0.477 nan 8.240 nan 0.000 0.455 29 S N 0.915 116.608 115.700 -0.011 0.000 2.356 29 S HA -0.085 4.385 4.470 -0.000 0.000 0.223 29 S C 2.450 177.008 174.600 -0.071 0.000 1.032 29 S CA 1.327 59.513 58.200 -0.024 0.000 1.005 29 S CB -0.626 62.565 63.200 -0.015 0.000 0.867 29 S HN 0.531 nan 8.310 nan 0.000 0.449 30 A N 1.551 124.297 122.820 -0.122 0.000 1.892 30 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 30 A C 2.235 179.712 177.584 -0.178 0.000 1.188 30 A CA 1.751 53.668 52.037 -0.200 0.000 0.631 30 A CB -0.933 17.904 19.000 -0.271 0.000 0.822 30 A HN 0.590 nan 8.150 nan 0.000 0.447 31 L N -0.776 120.362 121.223 -0.143 0.000 2.056 31 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 31 L C 2.505 179.289 176.870 -0.144 0.000 1.078 31 L CA 1.552 56.304 54.840 -0.147 0.000 0.749 31 L CB -0.623 41.368 42.059 -0.113 0.000 0.901 31 L HN 0.441 nan 8.230 nan 0.000 0.433 32 D N 0.647 121.010 120.400 -0.062 0.000 2.084 32 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 32 D C 1.764 178.040 176.300 -0.040 0.000 0.990 32 D CA 1.559 55.571 54.000 0.020 0.000 0.826 32 D CB -0.139 40.730 40.800 0.115 0.000 0.971 32 D HN 0.363 nan 8.370 nan 0.000 0.453 33 N N -0.298 118.370 118.700 -0.054 0.000 2.094 33 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 33 N C 1.986 177.425 175.510 -0.119 0.000 1.023 33 N CA 1.322 54.331 53.050 -0.068 0.000 0.857 33 N CB -0.013 38.416 38.487 -0.096 0.000 1.013 33 N HN 0.051 nan 8.380 nan 0.000 0.426 34 S N 0.967 116.565 115.700 -0.170 0.000 2.356 34 S HA -0.007 4.463 4.470 -0.000 0.000 0.223 34 S C 1.909 176.372 174.600 -0.228 0.000 1.032 34 S CA 0.736 58.822 58.200 -0.189 0.000 1.005 34 S CB -0.169 62.909 63.200 -0.203 0.000 0.867 34 S HN 0.260 nan 8.310 nan 0.000 0.449 35 L N 1.030 122.033 121.223 -0.368 0.000 2.217 35 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 35 L C 2.698 179.287 176.870 -0.469 0.000 1.107 35 L CA 1.117 55.614 54.840 -0.572 0.000 0.783 35 L CB -1.165 40.244 42.059 -1.083 0.000 0.919 35 L HN 0.323 nan 8.230 nan 0.000 0.442 36 A N 1.420 124.089 122.820 -0.251 0.000 1.930 36 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 36 A C 2.252 179.837 177.584 0.002 0.000 1.175 36 A CA 1.709 53.773 52.037 0.046 0.000 0.627 36 A CB -0.233 18.841 19.000 0.124 0.000 0.815 36 A HN 0.523 nan 8.150 nan 0.000 0.443 37 K N -1.344 119.025 120.400 -0.051 0.000 2.353 37 K HA 0.075 4.395 4.320 -0.000 0.000 0.195 37 K C -0.684 175.887 176.600 -0.048 0.000 1.031 37 K CA 0.544 56.809 56.287 -0.037 0.000 1.079 37 K CB 0.248 32.722 32.500 -0.043 0.000 0.857 37 K HN 0.186 nan 8.250 nan 0.000 0.535 38 D N 1.964 122.321 120.400 -0.071 0.000 2.389 38 D HA 0.192 4.832 4.640 -0.000 0.000 0.256 38 D C -1.965 174.299 176.300 -0.059 0.000 1.239 38 D CA -2.452 51.508 54.000 -0.065 0.000 0.925 38 D CB 1.956 42.706 40.800 -0.084 0.000 1.145 38 D HN -0.129 nan 8.370 nan 0.000 0.542 39 P HA -0.108 nan 4.420 nan 0.000 0.225 39 P C 1.157 178.451 177.300 -0.009 0.000 1.148 39 P CA 0.927 64.020 63.100 -0.010 0.000 0.779 39 P CB -0.002 31.701 31.700 0.005 0.000 0.780 40 T N -3.256 111.287 114.554 -0.019 0.000 3.067 40 T HA 0.237 4.587 4.350 -0.000 0.000 0.261 40 T C 1.062 175.759 174.700 -0.004 0.000 1.110 40 T CA 0.116 62.209 62.100 -0.011 0.000 1.113 40 T CB -0.645 68.211 68.868 -0.020 0.000 0.917 40 T HN 0.070 nan 8.240 nan 0.000 0.499 41 A N 1.911 124.713 122.820 -0.030 0.000 2.477 41 A HA 0.593 4.913 4.320 -0.000 0.000 0.246 41 A C 0.322 177.915 177.584 0.015 0.000 1.078 41 A CA -0.341 51.676 52.037 -0.032 0.000 0.770 41 A CB 0.094 19.035 19.000 -0.098 0.000 1.011 41 A HN 1.076 nan 8.150 nan 0.000 0.494 42 V N 0.269 120.231 119.914 0.081 0.000 3.078 42 V HA 0.826 4.946 4.120 -0.000 0.000 0.311 42 V C -0.607 175.563 176.094 0.127 0.000 1.138 42 V CA -0.878 61.526 62.300 0.173 0.000 1.007 42 V CB 1.700 33.749 31.823 0.377 0.000 1.045 42 V HN 0.708 nan 8.190 nan 0.000 0.432 43 I N 3.410 123.996 120.570 0.028 0.000 2.545 43 I HA 0.821 4.991 4.170 -0.000 0.000 0.292 43 I C -0.924 175.005 176.117 -0.314 0.000 1.040 43 I CA -0.411 60.774 61.300 -0.191 0.000 1.068 43 I CB 1.941 39.843 38.000 -0.163 0.000 1.251 43 I HN 0.890 nan 8.210 nan 0.000 0.424 44 F N 3.035 122.746 119.950 -0.399 0.000 2.693 44 F HA 0.962 5.489 4.527 -0.000 0.000 0.309 44 F C -0.202 175.453 175.800 -0.242 0.000 1.129 44 F CA -0.719 56.935 58.000 -0.576 0.000 0.948 44 F CB 1.432 39.859 39.000 -0.955 0.000 1.315 44 F HN 0.692 nan 8.300 nan 0.000 0.447 45 G N 0.504 109.281 108.800 -0.037 0.000 2.343 45 G HA2 0.309 4.269 3.960 -0.000 0.000 0.289 45 G HA3 0.309 4.269 3.960 -0.000 0.000 0.289 45 G C -2.177 172.745 174.900 0.037 0.000 1.295 45 G CA -1.144 43.956 45.100 0.000 0.000 0.869 45 G HN 0.856 nan 8.290 nan 0.000 0.522 46 E N 1.232 121.465 120.200 0.054 0.000 2.290 46 E HA 0.376 4.726 4.350 -0.000 0.000 0.277 46 E C -0.385 176.263 176.600 0.079 0.000 1.035 46 E CA 0.189 56.626 56.400 0.062 0.000 0.873 46 E CB 0.560 30.303 29.700 0.071 0.000 1.029 46 E HN 0.476 nan 8.360 nan 0.000 0.419 47 D N 1.420 121.870 120.400 0.084 0.000 3.012 47 D HA -0.180 4.460 4.640 -0.000 0.000 0.222 47 D C 1.103 177.561 176.300 0.265 0.000 1.167 47 D CA 0.959 55.054 54.000 0.158 0.000 0.854 47 D CB -1.529 39.367 40.800 0.159 0.000 1.107 47 D HN 0.408 nan 8.370 nan 0.000 0.421 48 V N -2.781 117.215 119.914 0.136 0.000 2.871 48 V HA 0.114 4.234 4.120 -0.000 0.000 0.256 48 V C 2.505 178.665 176.094 0.110 0.000 1.082 48 V CA 1.650 63.996 62.300 0.077 0.000 1.105 48 V CB -0.224 31.587 31.823 -0.020 0.000 0.713 48 V HN 0.295 nan 8.190 nan 0.000 0.473 49 A N 1.811 124.736 122.820 0.175 0.000 1.902 49 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 49 A C 1.959 179.666 177.584 0.205 0.000 1.181 49 A CA 1.921 54.061 52.037 0.173 0.000 0.623 49 A CB -0.902 18.200 19.000 0.170 0.000 0.818 49 A HN 0.966 nan 8.150 nan 0.000 0.443 50 F N -1.014 118.936 119.950 -0.001 0.000 2.802 50 F HA 0.429 4.956 4.527 -0.000 0.000 0.300 50 F C 1.181 176.964 175.800 -0.029 0.000 1.168 50 F CA 0.211 58.203 58.000 -0.013 0.000 1.433 50 F CB -0.623 38.365 39.000 -0.021 0.000 1.115 50 F HN 0.388 nan 8.300 nan 0.000 0.582 51 G N -0.891 107.728 108.800 -0.303 0.000 2.229 51 G HA2 0.254 4.214 3.960 -0.000 0.000 0.189 51 G HA3 0.254 4.214 3.960 -0.000 0.000 0.189 51 G C 0.768 175.358 174.900 -0.517 0.000 1.000 51 G CA -0.071 44.763 45.100 -0.443 0.000 0.663 51 G HN 1.567 nan 8.290 nan 0.000 0.493 52 G N -1.721 106.761 108.800 -0.530 0.000 2.712 52 G HA2 0.190 4.150 3.960 -0.000 0.000 0.686 52 G HA3 0.190 4.150 3.960 -0.000 0.000 0.686 52 G C 1.015 175.728 174.900 -0.312 0.000 1.321 52 G CA 0.753 45.722 45.100 -0.219 0.000 0.813 52 G HN 1.785 nan 8.290 nan 0.000 0.599 53 V N -2.022 117.815 119.914 -0.128 0.000 3.141 53 V HA 0.314 4.434 4.120 -0.000 0.000 0.265 53 V C 1.754 177.446 176.094 -0.669 0.000 1.126 53 V CA 2.178 64.306 62.300 -0.287 0.000 1.141 53 V CB -0.607 31.057 31.823 -0.264 0.000 0.743 53 V HN 0.860 nan 8.190 nan 0.000 0.492 54 F N 0.715 120.456 119.950 -0.349 0.000 2.683 54 F HA 0.579 5.106 4.527 -0.000 0.000 0.306 54 F C 1.111 176.422 175.800 -0.816 0.000 1.102 54 F CA -0.834 56.829 58.000 -0.562 0.000 1.244 54 F CB 0.400 38.972 39.000 -0.713 0.000 1.029 54 F HN 0.019 nan 8.300 nan 0.000 0.545 55 R N -2.112 118.051 120.500 -0.562 0.000 3.951 55 R HA -0.223 4.117 4.340 -0.000 0.000 0.352 55 R C 0.974 177.035 176.300 -0.397 0.000 1.178 55 R CA 0.817 56.540 56.100 -0.629 0.000 0.949 55 R CB -3.304 26.416 30.300 -0.968 0.000 1.452 55 R HN 0.422 nan 8.270 nan 0.000 0.540 56 C N 0.197 119.328 119.300 -0.282 0.000 2.448 56 C HA -0.008 4.452 4.460 -0.000 0.000 0.280 56 C C 2.008 176.965 174.990 -0.054 0.000 1.398 56 C CA 1.334 60.297 59.018 -0.092 0.000 1.774 56 C CB -0.608 27.081 27.740 -0.085 0.000 1.888 56 C HN 0.694 nan 8.230 nan 0.000 0.519 57 T N -2.544 111.946 114.554 -0.107 0.000 3.215 57 T HA 0.296 4.646 4.350 -0.000 0.000 0.271 57 T C 0.077 174.737 174.700 -0.066 0.000 1.012 57 T CA -0.113 61.947 62.100 -0.066 0.000 0.899 57 T CB -0.423 68.407 68.868 -0.063 0.000 1.089 57 T HN 0.058 nan 8.240 nan 0.000 0.552 58 V N 2.136 121.997 119.914 -0.089 0.000 2.617 58 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 58 V C 1.755 177.841 176.094 -0.012 0.000 1.040 58 V CA 1.587 63.838 62.300 -0.081 0.000 1.149 58 V CB -0.150 31.627 31.823 -0.077 0.000 0.914 58 V HN 0.906 nan 8.190 nan 0.000 0.487 59 G N 3.498 112.293 108.800 -0.008 0.000 2.225 59 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.254 59 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.254 59 G C 0.636 175.560 174.900 0.039 0.000 0.988 59 G CA 0.495 45.603 45.100 0.013 0.000 0.625 59 G HN 0.600 nan 8.290 nan 0.000 0.527 60 L N -0.226 121.041 121.223 0.074 0.000 2.131 60 L HA 0.142 4.482 4.340 -0.000 0.000 0.206 60 L C 2.825 179.808 176.870 0.187 0.000 1.087 60 L CA 1.514 56.458 54.840 0.173 0.000 0.767 60 L CB -0.405 41.750 42.059 0.160 0.000 0.917 60 L HN 0.335 nan 8.230 nan 0.000 0.441 61 R N 0.419 120.992 120.500 0.122 0.000 2.075 61 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 61 R C 1.782 178.134 176.300 0.086 0.000 1.126 61 R CA 1.690 57.867 56.100 0.127 0.000 0.963 61 R CB -0.060 30.309 30.300 0.116 0.000 0.858 61 R HN 0.276 nan 8.270 nan 0.000 0.435 62 D N 0.276 120.703 120.400 0.045 0.000 2.144 62 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 62 D C 1.626 177.899 176.300 -0.044 0.000 0.984 62 D CA 1.184 55.189 54.000 0.007 0.000 0.834 62 D CB -0.004 40.794 40.800 -0.003 0.000 0.955 62 D HN 0.280 nan 8.370 nan 0.000 0.465 63 K N -0.874 119.471 120.400 -0.091 0.000 2.116 63 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 63 K C 1.179 177.504 176.600 -0.458 0.000 1.052 63 K CA 0.849 56.945 56.287 -0.317 0.000 0.952 63 K CB 0.151 32.373 32.500 -0.463 0.000 0.729 63 K HN 0.116 nan 8.250 nan 0.000 0.446 64 Y N -0.758 119.559 120.300 0.030 0.000 2.444 64 Y HA 0.323 4.873 4.550 -0.000 0.000 0.252 64 Y C 0.442 176.372 175.900 0.050 0.000 1.091 64 Y CA 0.268 58.389 58.100 0.036 0.000 1.276 64 Y CB 1.716 40.198 38.460 0.036 0.000 1.170 64 Y HN 0.186 nan 8.280 nan 0.000 0.517 65 G N 1.042 109.940 108.800 0.163 0.000 2.674 65 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 65 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 65 G C 0.464 175.457 174.900 0.156 0.000 1.195 65 G CA -0.365 44.812 45.100 0.128 0.000 0.776 65 G HN 0.246 nan 8.290 nan 0.000 0.654 66 K N -0.281 120.192 120.400 0.121 0.000 2.280 66 K HA -0.111 4.208 4.320 -0.000 0.000 0.202 66 K C 1.587 178.284 176.600 0.162 0.000 1.047 66 K CA 2.021 58.393 56.287 0.141 0.000 0.942 66 K CB -0.064 32.489 32.500 0.087 0.000 0.739 66 K HN 0.562 nan 8.250 nan 0.000 0.457 67 D N 1.042 121.508 120.400 0.110 0.000 2.347 67 D HA -0.139 4.501 4.640 -0.000 0.000 0.215 67 D C 1.461 177.911 176.300 0.249 0.000 0.976 67 D CA 0.620 54.655 54.000 0.057 0.000 0.884 67 D CB -0.003 40.803 40.800 0.010 0.000 0.915 67 D HN 0.351 nan 8.370 nan 0.000 0.526 68 R N -0.383 120.314 120.500 0.329 0.000 2.307 68 R HA 0.266 4.606 4.340 -0.000 0.000 0.200 68 R C -0.195 176.316 176.300 0.351 0.000 0.893 68 R CA 0.069 56.376 56.100 0.344 0.000 1.042 68 R CB 1.724 32.150 30.300 0.210 0.000 1.059 68 R HN -0.009 nan 8.270 nan 0.000 0.530 69 V N 2.518 122.654 119.914 0.370 0.000 2.509 69 V HA 0.370 4.489 4.120 -0.000 0.000 0.289 69 V C -1.131 175.131 176.094 0.280 0.000 1.026 69 V CA -0.872 61.544 62.300 0.193 0.000 0.872 69 V CB 1.060 32.966 31.823 0.138 0.000 1.017 69 V HN 0.167 nan 8.190 nan 0.000 0.436 70 F N 1.705 121.745 119.950 0.150 0.000 2.631 70 F HA 0.719 5.246 4.527 -0.000 0.000 0.308 70 F C -0.561 175.316 175.800 0.128 0.000 1.097 70 F CA -1.143 56.931 58.000 0.123 0.000 0.952 70 F CB 1.420 40.482 39.000 0.104 0.000 1.307 70 F HN 0.224 nan 8.300 nan 0.000 0.450 71 N N 1.114 119.983 118.700 0.283 0.000 2.530 71 N HA 0.453 5.193 4.740 -0.000 0.000 0.277 71 N C -0.261 175.369 175.510 0.200 0.000 1.168 71 N CA -0.086 53.065 53.050 0.167 0.000 0.979 71 N CB 1.646 40.202 38.487 0.113 0.000 1.141 71 N HN 0.901 nan 8.380 nan 0.000 0.459 72 T N -1.883 112.734 114.554 0.105 0.000 2.948 72 T HA 0.643 4.992 4.350 -0.000 0.000 0.285 72 T C -2.418 172.290 174.700 0.012 0.000 1.019 72 T CA -1.730 60.393 62.100 0.038 0.000 1.013 72 T CB 1.039 69.909 68.868 0.003 0.000 1.117 72 T HN 0.135 nan 8.240 nan 0.000 0.533 73 P HA 0.197 nan 4.420 nan 0.000 0.271 73 P C -0.519 176.779 177.300 -0.002 0.000 1.244 73 P CA -0.638 62.452 63.100 -0.016 0.000 0.793 73 P CB 0.336 32.019 31.700 -0.029 0.000 0.984 74 L N 2.026 123.246 121.223 -0.004 0.000 2.395 74 L HA 0.268 4.608 4.340 -0.000 0.000 0.268 74 L C -0.761 176.111 176.870 0.004 0.000 1.223 74 L CA 0.050 54.889 54.840 -0.002 0.000 1.093 74 L CB -0.731 41.317 42.059 -0.020 0.000 1.349 74 L HN 0.391 nan 8.230 nan 0.000 0.427 75 C N 2.954 122.269 119.300 0.026 0.000 3.140 75 C HA 0.223 4.683 4.460 -0.000 0.000 0.374 75 C C 1.049 176.083 174.990 0.073 0.000 1.055 75 C CA -0.608 58.434 59.018 0.039 0.000 1.315 75 C CB 0.612 28.369 27.740 0.028 0.000 1.732 75 C HN 0.861 nan 8.230 nan 0.000 0.532 76 E N 1.121 121.376 120.200 0.092 0.000 2.106 76 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 76 E C 2.245 178.929 176.600 0.141 0.000 0.984 76 E CA 1.753 58.230 56.400 0.129 0.000 0.806 76 E CB 0.064 29.858 29.700 0.157 0.000 0.750 76 E HN 0.923 nan 8.360 nan 0.000 0.458 77 Q N -0.229 119.649 119.800 0.131 0.000 2.170 77 Q HA -0.081 4.259 4.340 -0.000 0.000 0.203 77 Q C 2.105 178.185 176.000 0.134 0.000 0.976 77 Q CA 1.584 57.469 55.803 0.137 0.000 0.858 77 Q CB -0.426 28.387 28.738 0.125 0.000 0.907 77 Q HN 0.279 nan 8.270 nan 0.000 0.433 78 G N 1.722 110.592 108.800 0.116 0.000 2.394 78 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 78 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 78 G C 1.488 176.492 174.900 0.173 0.000 1.165 78 G CA 0.682 45.852 45.100 0.117 0.000 0.784 78 G HN 0.291 nan 8.290 nan 0.000 0.535 79 I N 0.461 121.136 120.570 0.175 0.000 2.151 79 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 79 I C 2.769 179.108 176.117 0.371 0.000 1.080 79 I CA 0.856 62.326 61.300 0.283 0.000 1.339 79 I CB -0.244 37.892 38.000 0.226 0.000 1.039 79 I HN 0.041 nan 8.210 nan 0.000 0.409 80 V N 0.712 120.773 119.914 0.245 0.000 2.323 80 V HA -0.153 3.967 4.120 -0.000 0.000 0.244 80 V C 2.570 178.776 176.094 0.185 0.000 1.041 80 V CA 2.037 64.457 62.300 0.201 0.000 1.025 80 V CB -1.361 30.545 31.823 0.138 0.000 0.656 80 V HN 0.567 nan 8.190 nan 0.000 0.451 81 G N -0.600 108.307 108.800 0.178 0.000 2.446 81 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 81 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 81 G C 1.587 176.579 174.900 0.154 0.000 1.168 81 G CA 1.132 46.320 45.100 0.148 0.000 0.771 81 G HN 0.469 nan 8.290 nan 0.000 0.551 82 F N 2.361 122.329 119.950 0.032 0.000 2.095 82 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 82 F C 2.599 178.357 175.800 -0.071 0.000 1.104 82 F CA 1.832 59.807 58.000 -0.043 0.000 1.232 82 F CB -0.466 38.489 39.000 -0.076 0.000 0.987 82 F HN 0.121 nan 8.300 nan 0.000 0.475 83 G N 0.600 109.505 108.800 0.175 0.000 2.418 83 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 83 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 83 G C 1.811 176.702 174.900 -0.015 0.000 1.158 83 G CA 1.156 46.377 45.100 0.202 0.000 0.771 83 G HN 0.477 nan 8.290 nan 0.000 0.545 84 I N 1.310 121.860 120.570 -0.033 0.000 2.163 84 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 84 I C 3.091 179.066 176.117 -0.236 0.000 1.085 84 I CA 1.172 62.374 61.300 -0.163 0.000 1.347 84 I CB -0.480 37.430 38.000 -0.150 0.000 1.044 84 I HN 0.253 nan 8.210 nan 0.000 0.408 85 G N 0.980 109.662 108.800 -0.198 0.000 2.440 85 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 85 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 85 G C 1.700 176.449 174.900 -0.250 0.000 1.154 85 G CA 0.666 45.640 45.100 -0.210 0.000 0.767 85 G HN 0.324 nan 8.290 nan 0.000 0.552 86 I N 1.332 121.692 120.570 -0.350 0.000 2.163 86 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 86 I C 3.272 179.291 176.117 -0.164 0.000 1.085 86 I CA 1.109 62.237 61.300 -0.288 0.000 1.347 86 I CB -0.221 37.580 38.000 -0.332 0.000 1.044 86 I HN 0.261 nan 8.210 nan 0.000 0.408 87 A N 0.136 122.866 122.820 -0.150 0.000 2.015 87 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 87 A C 2.379 179.895 177.584 -0.114 0.000 1.163 87 A CA 1.190 53.157 52.037 -0.118 0.000 0.646 87 A CB -0.788 18.134 19.000 -0.129 0.000 0.806 87 A HN 0.262 nan 8.150 nan 0.000 0.448 88 V N 0.674 120.501 119.914 -0.146 0.000 2.490 88 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 88 V C 2.836 178.947 176.094 0.028 0.000 1.061 88 V CA 2.297 64.564 62.300 -0.055 0.000 1.064 88 V CB -1.085 30.696 31.823 -0.069 0.000 0.670 88 V HN 0.860 nan 8.190 nan 0.000 0.461 89 T N -2.948 111.593 114.554 -0.021 0.000 3.113 89 T HA 0.279 4.629 4.350 -0.000 0.000 0.256 89 T C 1.504 176.196 174.700 -0.013 0.000 1.131 89 T CA 1.043 63.141 62.100 -0.005 0.000 1.074 89 T CB 0.545 69.393 68.868 -0.033 0.000 0.944 89 T HN 0.898 nan 8.240 nan 0.000 0.516 90 G N 0.762 109.547 108.800 -0.025 0.000 2.194 90 G HA2 0.004 3.964 3.960 -0.000 0.000 0.236 90 G HA3 0.004 3.964 3.960 -0.000 0.000 0.236 90 G C 0.260 175.138 174.900 -0.037 0.000 0.987 90 G CA -0.180 44.904 45.100 -0.028 0.000 0.635 90 G HN 1.154 nan 8.290 nan 0.000 0.520 91 A N 0.460 123.255 122.820 -0.042 0.000 2.354 91 A HA 0.710 5.030 4.320 -0.000 0.000 0.269 91 A C 0.685 178.248 177.584 -0.036 0.000 1.109 91 A CA 0.790 52.804 52.037 -0.037 0.000 0.800 91 A CB 0.448 19.427 19.000 -0.036 0.000 1.045 91 A HN 0.714 nan 8.150 nan 0.000 0.489 92 T N 2.006 116.541 114.554 -0.031 0.000 2.834 92 T HA 0.445 4.795 4.350 -0.000 0.000 0.298 92 T C 0.273 174.978 174.700 0.008 0.000 0.966 92 T CA 0.841 62.920 62.100 -0.035 0.000 1.141 92 T CB 0.400 69.233 68.868 -0.058 0.000 0.905 92 T HN 0.992 nan 8.240 nan 0.000 0.535 93 A N 4.677 127.512 122.820 0.025 0.000 2.311 93 A HA 0.676 4.996 4.320 -0.000 0.000 0.306 93 A C -0.236 177.365 177.584 0.027 0.000 1.189 93 A CA -0.724 51.412 52.037 0.165 0.000 0.791 93 A CB 0.363 19.480 19.000 0.194 0.000 1.172 93 A HN 0.873 nan 8.150 nan 0.000 0.481 94 I N 2.995 123.504 120.570 -0.101 0.000 2.388 94 I HA 0.446 4.616 4.170 -0.000 0.000 0.281 94 I C 0.619 176.327 176.117 -0.682 0.000 1.046 94 I CA -0.176 60.944 61.300 -0.301 0.000 1.187 94 I CB 1.470 39.324 38.000 -0.243 0.000 1.351 94 I HN 0.668 nan 8.210 nan 0.000 0.472 95 A N 5.547 127.958 122.820 -0.682 0.000 2.304 95 A HA 0.546 4.866 4.320 -0.000 0.000 0.301 95 A C -0.275 177.037 177.584 -0.453 0.000 1.132 95 A CA -0.383 51.100 52.037 -0.924 0.000 0.819 95 A CB 0.934 19.689 19.000 -0.409 0.000 1.094 95 A HN 0.725 nan 8.150 nan 0.000 0.492 96 E N 1.631 121.611 120.200 -0.366 0.000 2.183 96 E HA 0.509 4.859 4.350 -0.000 0.000 0.271 96 E C -1.275 175.297 176.600 -0.047 0.000 0.919 96 E CA -0.615 55.692 56.400 -0.154 0.000 0.781 96 E CB 0.912 30.542 29.700 -0.116 0.000 1.140 96 E HN 0.508 nan 8.360 nan 0.000 0.402 97 I N 4.166 124.749 120.570 0.023 0.000 2.404 97 I HA 0.069 4.239 4.170 -0.000 0.000 0.293 97 I C 1.132 177.351 176.117 0.170 0.000 0.992 97 I CA -0.008 61.362 61.300 0.117 0.000 1.149 97 I CB 1.568 39.645 38.000 0.128 0.000 1.315 97 I HN 0.824 nan 8.210 nan 0.000 0.446 98 Q N 4.194 124.149 119.800 0.258 0.000 2.172 98 Q HA 0.028 4.368 4.340 -0.000 0.000 0.200 98 Q C -0.648 175.476 176.000 0.207 0.000 0.964 98 Q CA 1.492 57.454 55.803 0.265 0.000 0.855 98 Q CB 0.396 29.362 28.738 0.381 0.000 0.918 98 Q HN 0.522 nan 8.270 nan 0.000 0.444 99 F N -2.565 117.566 119.950 0.303 0.000 2.588 99 F HA 0.442 4.968 4.527 -0.000 0.000 0.310 99 F C 0.471 176.305 175.800 0.056 0.000 1.082 99 F CA -0.505 57.578 58.000 0.139 0.000 0.929 99 F CB 1.398 40.371 39.000 -0.045 0.000 1.254 99 F HN -0.132 nan 8.300 nan 0.000 0.455 100 A N 0.966 123.906 122.820 0.201 0.000 2.019 100 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 100 A C 1.503 179.064 177.584 -0.037 0.000 1.164 100 A CA 2.087 54.219 52.037 0.158 0.000 0.644 100 A CB -0.775 18.281 19.000 0.093 0.000 0.805 100 A HN 0.874 nan 8.150 nan 0.000 0.449 101 D N -1.408 118.943 120.400 -0.083 0.000 2.265 101 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 101 D C 0.482 176.716 176.300 -0.110 0.000 0.977 101 D CA 1.159 55.081 54.000 -0.131 0.000 0.871 101 D CB -0.265 40.367 40.800 -0.280 0.000 0.925 101 D HN 0.639 nan 8.370 nan 0.000 0.485 102 Y N -0.090 120.296 120.300 0.144 0.000 2.571 102 Y HA 0.346 4.896 4.550 -0.000 0.000 0.275 102 Y C 1.404 177.339 175.900 0.058 0.000 1.179 102 Y CA -0.974 57.204 58.100 0.130 0.000 1.242 102 Y CB -0.497 38.077 38.460 0.191 0.000 1.126 102 Y HN 0.017 nan 8.280 nan 0.000 0.524 103 I N -1.132 119.428 120.570 -0.017 0.000 3.059 103 I HA -0.180 3.990 4.170 -0.000 0.000 0.270 103 I C 1.320 177.508 176.117 0.118 0.000 1.238 103 I CA 0.664 61.996 61.300 0.053 0.000 1.478 103 I CB 0.020 38.070 38.000 0.084 0.000 1.097 103 I HN 0.018 nan 8.210 nan 0.000 0.455 104 F N 1.736 121.862 119.950 0.293 0.000 2.202 104 F HA -0.064 4.463 4.527 -0.000 0.000 0.301 104 F C -0.464 175.456 175.800 0.200 0.000 1.082 104 F CA 0.822 58.930 58.000 0.181 0.000 1.313 104 F CB -2.470 36.511 39.000 -0.031 0.000 1.024 104 F HN 0.173 nan 8.300 nan 0.000 0.495 105 P HA -0.122 nan 4.420 nan 0.000 0.221 105 P C 1.111 178.563 177.300 0.252 0.000 1.145 105 P CA 1.743 64.991 63.100 0.245 0.000 0.795 105 P CB -0.094 31.716 31.700 0.182 0.000 0.775 106 A N -2.609 120.384 122.820 0.289 0.000 2.345 106 A HA 0.104 4.424 4.320 -0.000 0.000 0.225 106 A C 1.530 179.316 177.584 0.337 0.000 1.243 106 A CA -0.273 51.922 52.037 0.264 0.000 0.875 106 A CB -1.423 17.709 19.000 0.219 0.000 0.929 106 A HN 0.044 nan 8.150 nan 0.000 0.502 107 F N 1.066 121.168 119.950 0.253 0.000 2.134 107 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 107 F C 1.828 177.752 175.800 0.207 0.000 1.097 107 F CA 2.077 60.244 58.000 0.278 0.000 1.264 107 F CB -0.090 39.044 39.000 0.225 0.000 1.001 107 F HN 0.441 nan 8.300 nan 0.000 0.479 108 D N -0.946 119.615 120.400 0.268 0.000 2.117 108 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 108 D C 2.080 178.437 176.300 0.096 0.000 0.982 108 D CA 1.202 55.290 54.000 0.147 0.000 0.828 108 D CB -0.104 40.791 40.800 0.158 0.000 0.967 108 D HN 0.223 nan 8.370 nan 0.000 0.464 109 Q N -0.166 119.708 119.800 0.124 0.000 2.170 109 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 109 Q C 2.499 178.550 176.000 0.086 0.000 0.976 109 Q CA 0.781 56.651 55.803 0.112 0.000 0.858 109 Q CB -0.010 28.803 28.738 0.126 0.000 0.907 109 Q HN 0.518 nan 8.270 nan 0.000 0.433 110 I N -0.477 120.135 120.570 0.070 0.000 2.233 110 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 110 I C 2.245 178.350 176.117 -0.019 0.000 1.093 110 I CA 0.776 62.097 61.300 0.035 0.000 1.380 110 I CB -0.135 37.927 38.000 0.103 0.000 1.067 110 I HN -0.053 nan 8.210 nan 0.000 0.413 111 V N 0.577 120.409 119.914 -0.136 0.000 2.446 111 V HA -0.102 4.018 4.120 -0.000 0.000 0.244 111 V C 1.921 177.984 176.094 -0.053 0.000 1.039 111 V CA 1.499 63.699 62.300 -0.167 0.000 1.045 111 V CB -0.562 31.010 31.823 -0.417 0.000 0.681 111 V HN 0.378 nan 8.190 nan 0.000 0.459 112 N N -0.748 117.944 118.700 -0.014 0.000 2.395 112 N HA -0.017 4.722 4.740 -0.000 0.000 0.175 112 N C 1.708 177.251 175.510 0.054 0.000 1.029 112 N CA 0.719 53.783 53.050 0.025 0.000 0.897 112 N CB 0.272 38.783 38.487 0.041 0.000 0.991 112 N HN 0.480 nan 8.380 nan 0.000 0.441 113 E N 0.339 120.593 120.200 0.090 0.000 2.175 113 E HA 0.231 4.581 4.350 -0.000 0.000 0.193 113 E C 1.814 178.580 176.600 0.278 0.000 0.962 113 E CA 0.347 56.858 56.400 0.184 0.000 0.981 113 E CB -0.648 29.180 29.700 0.213 0.000 1.093 113 E HN 0.091 nan 8.360 nan 0.000 0.483 114 A N 2.039 124.967 122.820 0.180 0.000 1.892 114 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 114 A C 2.361 180.022 177.584 0.128 0.000 1.188 114 A CA 2.635 54.749 52.037 0.128 0.000 0.631 114 A CB -0.799 18.217 19.000 0.027 0.000 0.822 114 A HN 0.266 nan 8.150 nan 0.000 0.447 115 A N -0.973 121.894 122.820 0.079 0.000 2.067 115 A HA -0.072 4.247 4.320 -0.000 0.000 0.219 115 A C 1.960 179.590 177.584 0.076 0.000 1.158 115 A CA 1.700 53.769 52.037 0.053 0.000 0.661 115 A CB -0.255 18.753 19.000 0.014 0.000 0.801 115 A HN 0.555 nan 8.150 nan 0.000 0.452 116 K N -2.558 117.908 120.400 0.110 0.000 2.358 116 K HA 0.193 4.512 4.320 -0.000 0.000 0.200 116 K C 1.107 177.806 176.600 0.165 0.000 1.030 116 K CA -0.146 56.209 56.287 0.114 0.000 1.097 116 K CB 0.057 32.599 32.500 0.069 0.000 0.862 116 K HN 0.495 nan 8.250 nan 0.000 0.534 117 Y N 1.786 122.134 120.300 0.080 0.000 2.128 117 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 117 Y C 2.559 178.530 175.900 0.118 0.000 1.154 117 Y CA 1.686 59.839 58.100 0.087 0.000 1.149 117 Y CB 0.178 38.677 38.460 0.065 0.000 0.976 117 Y HN -0.029 nan 8.280 nan 0.000 0.505 118 R N -1.398 119.276 120.500 0.289 0.000 2.062 118 R HA -0.201 4.139 4.340 -0.000 0.000 0.229 118 R C 2.209 178.614 176.300 0.175 0.000 1.128 118 R CA 1.495 57.721 56.100 0.211 0.000 0.960 118 R CB -0.749 29.649 30.300 0.163 0.000 0.855 118 R HN 0.420 nan 8.270 nan 0.000 0.432 119 Y N 2.134 122.467 120.300 0.055 0.000 2.145 119 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 119 Y C 2.353 178.263 175.900 0.017 0.000 1.145 119 Y CA 2.328 60.445 58.100 0.029 0.000 1.148 119 Y CB -0.135 38.338 38.460 0.022 0.000 0.981 119 Y HN 0.072 nan 8.280 nan 0.000 0.507 120 R N -0.158 120.417 120.500 0.125 0.000 2.280 120 R HA -0.023 4.317 4.340 -0.000 0.000 0.207 120 R C 1.515 177.787 176.300 -0.046 0.000 1.043 120 R CA 1.320 57.427 56.100 0.012 0.000 1.006 120 R CB -0.740 29.583 30.300 0.038 0.000 0.885 120 R HN 0.413 nan 8.270 nan 0.000 0.467 121 S N -0.783 114.914 115.700 -0.005 0.000 2.540 121 S HA 0.231 4.701 4.470 -0.000 0.000 0.218 121 S C 1.194 175.792 174.600 -0.003 0.000 0.977 121 S CA -0.001 58.225 58.200 0.044 0.000 0.918 121 S CB 0.592 63.908 63.200 0.193 0.000 0.806 121 S HN 0.566 nan 8.310 nan 0.000 0.496 122 G N 1.754 110.509 108.800 -0.075 0.000 2.198 122 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 122 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 122 G C 0.206 175.073 174.900 -0.056 0.000 1.025 122 G CA 0.502 45.545 45.100 -0.095 0.000 0.769 122 G HN 0.819 nan 8.290 nan 0.000 0.507 123 D N -2.400 117.989 120.400 -0.017 0.000 3.076 123 D HA -0.205 4.434 4.640 -0.000 0.000 0.218 123 D C 1.663 177.919 176.300 -0.074 0.000 1.156 123 D CA 1.609 55.602 54.000 -0.012 0.000 0.921 123 D CB -1.259 39.528 40.800 -0.022 0.000 1.113 123 D HN 0.564 nan 8.370 nan 0.000 0.418 124 L N -1.201 119.959 121.223 -0.105 0.000 2.156 124 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 124 L C 0.818 177.291 176.870 -0.662 0.000 1.095 124 L CA 0.888 55.518 54.840 -0.350 0.000 0.770 124 L CB -0.086 41.782 42.059 -0.318 0.000 0.914 124 L HN 0.031 nan 8.230 nan 0.000 0.439 125 F N -1.063 118.929 119.950 0.070 0.000 2.613 125 F HA 0.370 4.897 4.527 -0.000 0.000 0.314 125 F C -0.139 175.781 175.800 0.199 0.000 1.075 125 F CA -1.066 57.017 58.000 0.138 0.000 0.945 125 F CB 1.635 40.773 39.000 0.229 0.000 1.310 125 F HN -0.075 nan 8.300 nan 0.000 0.467 126 N N -1.575 117.335 118.700 0.351 0.000 3.020 126 N HA 0.545 5.284 4.740 -0.000 0.000 0.248 126 N C -1.305 174.198 175.510 -0.011 0.000 1.480 126 N CA -0.897 52.288 53.050 0.225 0.000 0.874 126 N CB 1.735 40.288 38.487 0.110 0.000 1.433 126 N HN 0.665 nan 8.380 nan 0.000 0.530 127 C N -1.274 117.963 119.300 -0.106 0.000 2.887 127 C HA 0.718 5.178 4.460 -0.000 0.000 0.240 127 C C 1.553 176.483 174.990 -0.101 0.000 1.872 127 C CA -0.139 58.759 59.018 -0.199 0.000 1.626 127 C CB -0.657 26.852 27.740 -0.385 0.000 3.115 127 C HN 0.904 nan 8.230 nan 0.000 0.488 128 G N 2.068 110.836 108.800 -0.054 0.000 2.448 128 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.219 128 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.219 128 G C 1.554 176.416 174.900 -0.065 0.000 1.127 128 G CA 1.458 46.529 45.100 -0.047 0.000 0.766 128 G HN 0.905 nan 8.290 nan 0.000 0.552 129 S N -0.676 114.983 115.700 -0.068 0.000 2.701 129 S HA 0.333 4.803 4.470 -0.000 0.000 0.220 129 S C 0.543 175.099 174.600 -0.074 0.000 0.954 129 S CA -0.484 57.674 58.200 -0.071 0.000 0.936 129 S CB -0.023 63.140 63.200 -0.061 0.000 0.777 129 S HN 0.145 nan 8.310 nan 0.000 0.518 130 L N 2.324 123.500 121.223 -0.079 0.000 2.305 130 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 130 L C -0.547 176.260 176.870 -0.105 0.000 1.085 130 L CA 0.561 55.356 54.840 -0.074 0.000 0.813 130 L CB 1.373 43.389 42.059 -0.071 0.000 1.157 130 L HN 0.074 nan 8.230 nan 0.000 0.436 131 T N 6.256 120.735 114.554 -0.126 0.000 2.848 131 T HA 0.594 4.943 4.350 -0.000 0.000 0.285 131 T C -0.441 174.152 174.700 -0.178 0.000 0.995 131 T CA -0.198 61.804 62.100 -0.164 0.000 0.970 131 T CB 1.012 69.764 68.868 -0.193 0.000 0.976 131 T HN 0.418 nan 8.240 nan 0.000 0.441 132 I N 4.113 124.568 120.570 -0.192 0.000 2.362 132 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 132 I C 0.276 176.279 176.117 -0.190 0.000 0.994 132 I CA -0.872 60.310 61.300 -0.197 0.000 1.158 132 I CB 1.231 39.108 38.000 -0.207 0.000 1.315 132 I HN 0.492 nan 8.210 nan 0.000 0.451 133 R N 4.029 124.451 120.500 -0.130 0.000 2.711 133 R HA 0.853 5.193 4.340 -0.000 0.000 0.284 133 R C -0.824 175.474 176.300 -0.002 0.000 0.968 133 R CA -0.829 55.255 56.100 -0.028 0.000 0.924 133 R CB 2.097 32.442 30.300 0.074 0.000 1.162 133 R HN 0.476 nan 8.270 nan 0.000 0.465 134 S N 1.888 117.624 115.700 0.060 0.000 2.543 134 S HA 0.437 4.907 4.470 -0.000 0.000 0.273 134 S C -2.816 171.891 174.600 0.178 0.000 1.152 134 S CA -1.365 56.921 58.200 0.143 0.000 0.910 134 S CB 1.840 65.181 63.200 0.235 0.000 1.105 134 S HN 0.480 nan 8.310 nan 0.000 0.465 135 P HA 0.300 nan 4.420 nan 0.000 0.267 135 P C -1.369 175.962 177.300 0.051 0.000 1.200 135 P CA 0.173 63.217 63.100 -0.093 0.000 0.772 135 P CB 0.251 31.702 31.700 -0.415 0.000 0.855 136 W N 2.096 123.241 121.300 -0.259 0.000 3.118 136 W HA 0.552 5.212 4.660 -0.000 0.000 0.328 136 W C -0.348 176.027 176.519 -0.240 0.000 1.239 136 W CA 0.435 57.633 57.345 -0.246 0.000 1.176 136 W CB 1.653 30.950 29.460 -0.272 0.000 1.433 136 W HN 0.870 nan 8.180 nan 0.000 0.562 137 G N 1.026 109.306 108.800 -0.867 0.000 2.795 137 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.664 137 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.664 137 G C -0.060 174.511 174.900 -0.549 0.000 1.381 137 G CA -0.545 43.951 45.100 -1.007 0.000 0.853 137 G HN 1.831 nan 8.290 nan 0.000 0.545 138 C N -1.155 117.849 119.300 -0.493 0.000 2.700 138 C HA 0.696 5.155 4.460 -0.000 0.000 0.397 138 C C 1.651 176.527 174.990 -0.191 0.000 1.301 138 C CA 0.240 59.007 59.018 -0.418 0.000 2.219 138 C CB 1.040 28.651 27.740 -0.214 0.000 2.699 138 C HN 1.993 nan 8.230 nan 0.000 0.669 139 V N 2.921 122.765 119.914 -0.117 0.000 3.355 139 V HA 0.512 4.631 4.120 -0.000 0.000 0.330 139 V C 1.270 177.400 176.094 0.060 0.000 1.479 139 V CA 1.378 63.685 62.300 0.013 0.000 1.150 139 V CB -0.089 31.785 31.823 0.085 0.000 1.044 139 V HN 1.898 nan 8.190 nan 0.000 0.501 140 G N 1.063 109.852 108.800 -0.019 0.000 2.399 140 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 140 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 140 G C 0.447 175.042 174.900 -0.507 0.000 1.096 140 G CA 0.340 45.309 45.100 -0.219 0.000 0.650 140 G HN 0.738 nan 8.290 nan 0.000 0.512 141 H N -0.093 119.073 119.070 0.160 0.000 3.192 141 H HA 0.351 4.906 4.556 -0.000 0.000 0.247 141 H C 1.832 177.294 175.328 0.224 0.000 1.203 141 H CA 0.442 56.635 56.048 0.242 0.000 0.973 141 H CB 0.233 30.144 29.762 0.249 0.000 2.500 141 H HN 0.490 nan 8.280 nan 0.000 0.678 142 G N 1.065 109.990 108.800 0.209 0.000 2.511 142 G HA2 0.209 4.169 3.960 -0.000 0.000 0.217 142 G HA3 0.209 4.169 3.960 -0.000 0.000 0.217 142 G C 1.038 175.966 174.900 0.047 0.000 1.133 142 G CA 0.734 45.918 45.100 0.140 0.000 0.792 142 G HN 0.625 nan 8.290 nan 0.000 0.539 143 A N -0.632 122.261 122.820 0.122 0.000 5.700 143 A HA -0.236 4.084 4.320 -0.000 0.000 0.288 143 A C 1.435 178.989 177.584 -0.050 0.000 2.009 143 A CA 1.447 53.560 52.037 0.127 0.000 0.716 143 A CB -1.349 17.692 19.000 0.069 0.000 1.208 143 A HN 0.652 nan 8.150 nan 0.000 0.371 144 L N -2.192 118.897 121.223 -0.222 0.000 2.217 144 L HA 0.047 4.387 4.340 -0.000 0.000 0.211 144 L C 1.793 178.223 176.870 -0.734 0.000 1.107 144 L CA 2.354 56.867 54.840 -0.545 0.000 0.783 144 L CB -0.358 41.122 42.059 -0.966 0.000 0.919 144 L HN 0.664 nan 8.230 nan 0.000 0.442 145 Y N -3.638 116.550 120.300 -0.186 0.000 2.588 145 Y HA 0.276 4.826 4.550 -0.000 0.000 0.247 145 Y C 0.963 176.607 175.900 -0.427 0.000 1.157 145 Y CA -0.473 57.451 58.100 -0.292 0.000 1.215 145 Y CB 0.046 38.370 38.460 -0.226 0.000 1.245 145 Y HN 0.104 nan 8.280 nan 0.000 0.534 146 H N -1.762 117.172 119.070 -0.227 0.000 2.575 146 H HA 0.449 5.005 4.556 -0.000 0.000 0.256 146 H C 0.681 175.927 175.328 -0.137 0.000 1.162 146 H CA -0.632 55.285 56.048 -0.218 0.000 0.969 146 H CB 0.764 30.393 29.762 -0.221 0.000 1.796 146 H HN 0.062 nan 8.280 nan 0.000 0.607 147 S N -0.605 114.952 115.700 -0.238 0.000 2.679 147 S HA 0.102 4.572 4.470 -0.000 0.000 0.258 147 S C 0.761 174.990 174.600 -0.618 0.000 1.068 147 S CA -0.337 57.496 58.200 -0.612 0.000 1.115 147 S CB 1.418 63.790 63.200 -1.379 0.000 1.078 147 S HN 0.290 nan 8.310 nan 0.000 0.603 148 Q N 1.557 121.143 119.800 -0.356 0.000 2.421 148 Q HA 0.314 4.653 4.340 -0.000 0.000 0.255 148 Q C -0.627 175.098 176.000 -0.457 0.000 1.013 148 Q CA 0.344 55.994 55.803 -0.255 0.000 0.895 148 Q CB 0.485 29.226 28.738 0.004 0.000 1.271 148 Q HN 0.064 nan 8.270 nan 0.000 0.460 149 S N 2.547 118.024 115.700 -0.371 0.000 2.406 149 S HA 0.243 4.713 4.470 -0.000 0.000 0.224 149 S C -2.180 172.436 174.600 0.026 0.000 1.426 149 S CA -1.046 56.856 58.200 -0.497 0.000 1.179 149 S CB 0.845 63.787 63.200 -0.431 0.000 1.042 149 S HN 0.425 nan 8.310 nan 0.000 0.479 150 P HA 0.049 nan 4.420 nan 0.000 0.257 150 P C 1.389 179.059 177.300 0.617 0.000 1.325 150 P CA -0.066 63.366 63.100 0.554 0.000 0.850 150 P CB 0.196 32.308 31.700 0.686 0.000 1.324 151 E N 0.619 121.078 120.200 0.433 0.000 2.153 151 E HA -0.190 4.159 4.350 -0.000 0.000 0.194 151 E C 1.598 178.373 176.600 0.292 0.000 0.988 151 E CA 1.613 58.294 56.400 0.470 0.000 0.811 151 E CB -1.107 28.731 29.700 0.230 0.000 0.746 151 E HN 0.204 nan 8.360 nan 0.000 0.466 152 A N 0.551 123.446 122.820 0.125 0.000 2.015 152 A HA -0.038 4.281 4.320 -0.000 0.000 0.219 152 A C 1.882 179.512 177.584 0.077 0.000 1.163 152 A CA 0.899 52.971 52.037 0.059 0.000 0.646 152 A CB -0.767 18.189 19.000 -0.073 0.000 0.806 152 A HN 0.201 nan 8.150 nan 0.000 0.448 153 F N -1.308 118.757 119.950 0.191 0.000 2.186 153 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 153 F C 1.821 177.694 175.800 0.123 0.000 1.090 153 F CA 1.174 59.235 58.000 0.102 0.000 1.307 153 F CB -0.673 38.299 39.000 -0.047 0.000 1.019 153 F HN 0.242 nan 8.300 nan 0.000 0.489 154 F N -0.476 119.820 119.950 0.577 0.000 2.512 154 F HA 0.142 4.669 4.527 -0.000 0.000 0.296 154 F C 2.338 178.262 175.800 0.208 0.000 1.110 154 F CA 0.571 58.790 58.000 0.366 0.000 1.446 154 F CB -1.149 38.029 39.000 0.297 0.000 1.092 154 F HN -0.090 nan 8.300 nan 0.000 0.554 155 A N -0.920 122.085 122.820 0.309 0.000 2.070 155 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 155 A C 1.612 179.370 177.584 0.291 0.000 1.159 155 A CA 1.734 53.883 52.037 0.185 0.000 0.656 155 A CB -1.097 17.966 19.000 0.106 0.000 0.800 155 A HN 0.478 nan 8.150 nan 0.000 0.453 156 H N -1.877 117.315 119.070 0.204 0.000 2.524 156 H HA 0.227 4.783 4.556 -0.000 0.000 0.280 156 H C -0.158 175.254 175.328 0.139 0.000 1.018 156 H CA -0.342 55.811 56.048 0.174 0.000 1.165 156 H CB -0.461 29.406 29.762 0.175 0.000 1.411 156 H HN 0.307 nan 8.280 nan 0.000 0.569 157 C N 3.144 122.490 119.300 0.077 0.000 2.242 157 C HA 0.404 4.864 4.460 -0.000 0.000 0.317 157 C C -2.437 172.549 174.990 -0.007 0.000 1.087 157 C CA -2.235 56.779 59.018 -0.007 0.000 1.535 157 C CB -1.031 26.736 27.740 0.045 0.000 1.893 157 C HN 0.368 nan 8.230 nan 0.000 0.426 158 P HA 0.286 nan 4.420 nan 0.000 0.262 158 P C 0.863 178.134 177.300 -0.049 0.000 1.182 158 P CA 1.773 64.841 63.100 -0.052 0.000 0.761 158 P CB 0.439 32.075 31.700 -0.107 0.000 0.795 159 G N 2.213 110.999 108.800 -0.024 0.000 2.253 159 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.209 159 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.209 159 G C 0.084 174.984 174.900 -0.001 0.000 0.997 159 G CA 0.105 45.200 45.100 -0.008 0.000 0.640 159 G HN 0.637 nan 8.290 nan 0.000 0.496 160 I N -1.630 118.938 120.570 -0.004 0.000 2.750 160 I HA 0.858 5.028 4.170 -0.000 0.000 0.308 160 I C -0.378 175.715 176.117 -0.040 0.000 1.016 160 I CA -1.372 59.912 61.300 -0.027 0.000 1.098 160 I CB 1.839 39.824 38.000 -0.025 0.000 1.279 160 I HN -0.123 nan 8.210 nan 0.000 0.454 161 K N 3.445 123.797 120.400 -0.080 0.000 2.203 161 K HA 0.741 5.061 4.320 -0.000 0.000 0.251 161 K C -1.386 175.121 176.600 -0.155 0.000 0.944 161 K CA -0.925 55.307 56.287 -0.092 0.000 0.829 161 K CB 2.861 35.311 32.500 -0.083 0.000 1.125 161 K HN 0.469 nan 8.250 nan 0.000 0.430 162 V N 2.459 122.270 119.914 -0.172 0.000 2.577 162 V HA 0.389 4.509 4.120 -0.000 0.000 0.303 162 V C -0.801 175.144 176.094 -0.249 0.000 1.042 162 V CA -0.881 61.270 62.300 -0.248 0.000 0.872 162 V CB 1.894 33.604 31.823 -0.188 0.000 0.998 162 V HN 0.478 nan 8.190 nan 0.000 0.423 163 V N 6.073 125.827 119.914 -0.267 0.000 2.760 163 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 163 V C -0.706 175.167 176.094 -0.368 0.000 1.077 163 V CA -0.421 61.755 62.300 -0.206 0.000 0.910 163 V CB 2.271 34.088 31.823 -0.009 0.000 1.008 163 V HN 0.738 nan 8.190 nan 0.000 0.424 164 I N 6.355 126.703 120.570 -0.370 0.000 2.500 164 I HA 0.426 4.596 4.170 -0.000 0.000 0.286 164 I C -2.659 173.267 176.117 -0.318 0.000 1.063 164 I CA -1.571 59.413 61.300 -0.527 0.000 1.062 164 I CB 2.944 40.580 38.000 -0.606 0.000 1.223 164 I HN 0.437 nan 8.210 nan 0.000 0.435 165 P HA 0.348 nan 4.420 nan 0.000 0.281 165 P C -0.436 176.838 177.300 -0.043 0.000 1.264 165 P CA -0.630 62.419 63.100 -0.086 0.000 0.824 165 P CB 1.489 33.192 31.700 0.005 0.000 1.092 166 R N -0.373 120.160 120.500 0.055 0.000 2.437 166 R HA 0.333 4.673 4.340 -0.000 0.000 0.257 166 R C 0.198 176.652 176.300 0.257 0.000 0.927 166 R CA -0.134 56.028 56.100 0.103 0.000 1.078 166 R CB 0.070 30.367 30.300 -0.006 0.000 1.161 166 R HN 0.541 nan 8.270 nan 0.000 0.529 167 S N -1.522 114.294 115.700 0.193 0.000 2.611 167 S HA 0.371 4.840 4.470 -0.000 0.000 0.268 167 S C -2.668 172.037 174.600 0.176 0.000 1.156 167 S CA -1.246 57.074 58.200 0.200 0.000 0.817 167 S CB 2.202 65.543 63.200 0.236 0.000 1.122 167 S HN -0.221 nan 8.310 nan 0.000 0.466 168 P HA 0.025 nan 4.420 nan 0.000 0.215 168 P C 1.305 178.716 177.300 0.186 0.000 1.157 168 P CA 0.871 64.058 63.100 0.145 0.000 0.863 168 P CB -0.133 31.631 31.700 0.108 0.000 0.787 169 F N 0.608 120.629 119.950 0.118 0.000 2.095 169 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 169 F C 2.206 178.133 175.800 0.211 0.000 1.104 169 F CA 1.690 59.793 58.000 0.172 0.000 1.232 169 F CB -0.613 38.455 39.000 0.114 0.000 0.987 169 F HN -0.146 nan 8.300 nan 0.000 0.475 170 Q N 0.305 120.299 119.800 0.322 0.000 2.079 170 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 170 Q C 2.545 178.604 176.000 0.099 0.000 0.974 170 Q CA 1.347 57.282 55.803 0.220 0.000 0.840 170 Q CB -0.956 27.922 28.738 0.234 0.000 0.898 170 Q HN 0.549 nan 8.270 nan 0.000 0.430 171 A N 1.675 124.574 122.820 0.132 0.000 1.908 171 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 171 A C 2.145 179.738 177.584 0.016 0.000 1.181 171 A CA 1.963 54.125 52.037 0.209 0.000 0.627 171 A CB -0.458 18.678 19.000 0.227 0.000 0.818 171 A HN 0.317 nan 8.150 nan 0.000 0.445 172 K N -0.747 119.579 120.400 -0.122 0.000 2.057 172 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 172 K C 2.014 178.253 176.600 -0.602 0.000 1.050 172 K CA 1.355 57.448 56.287 -0.324 0.000 0.935 172 K CB -0.531 31.802 32.500 -0.279 0.000 0.715 172 K HN 0.348 nan 8.250 nan 0.000 0.439 173 G N 1.222 109.601 108.800 -0.703 0.000 2.408 173 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 173 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 173 G C 1.470 176.123 174.900 -0.411 0.000 1.150 173 G CA 0.558 45.178 45.100 -0.800 0.000 0.776 173 G HN 0.209 nan 8.290 nan 0.000 0.542 174 L N -0.403 120.681 121.223 -0.231 0.000 2.109 174 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 174 L C 2.608 179.268 176.870 -0.350 0.000 1.086 174 L CA 0.210 54.974 54.840 -0.126 0.000 0.760 174 L CB -0.288 41.853 42.059 0.137 0.000 0.910 174 L HN 0.211 nan 8.230 nan 0.000 0.437 175 L N -0.123 120.700 121.223 -0.668 0.000 2.056 175 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 175 L C 2.279 178.780 176.870 -0.615 0.000 1.078 175 L CA 1.685 55.870 54.840 -1.092 0.000 0.749 175 L CB -0.434 40.894 42.059 -1.218 0.000 0.901 175 L HN 0.093 nan 8.230 nan 0.000 0.433 176 L N -1.125 119.799 121.223 -0.498 0.000 2.042 176 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 176 L C 2.510 179.193 176.870 -0.311 0.000 1.076 176 L CA 1.508 56.112 54.840 -0.392 0.000 0.749 176 L CB -0.684 41.119 42.059 -0.425 0.000 0.893 176 L HN 0.242 nan 8.230 nan 0.000 0.432 177 S N -1.132 114.393 115.700 -0.292 0.000 2.368 177 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 177 S C 2.122 176.605 174.600 -0.194 0.000 1.030 177 S CA 1.472 59.550 58.200 -0.204 0.000 0.999 177 S CB -0.439 62.669 63.200 -0.155 0.000 0.844 177 S HN 0.468 nan 8.310 nan 0.000 0.459 178 C N 1.222 120.378 119.300 -0.241 0.000 2.429 178 C HA 0.006 4.465 4.460 -0.000 0.000 0.277 178 C C 2.428 177.293 174.990 -0.207 0.000 1.262 178 C CA 0.322 59.213 59.018 -0.212 0.000 1.733 178 C CB -1.325 26.259 27.740 -0.260 0.000 2.010 178 C HN 0.556 nan 8.230 nan 0.000 0.483 179 I N 0.683 121.103 120.570 -0.251 0.000 2.286 179 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 179 I C 2.339 178.360 176.117 -0.161 0.000 1.115 179 I CA 1.669 62.843 61.300 -0.211 0.000 1.392 179 I CB -0.437 37.420 38.000 -0.237 0.000 1.065 179 I HN 0.466 nan 8.210 nan 0.000 0.418 180 E N -0.035 120.070 120.200 -0.158 0.000 2.371 180 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 180 E C 0.467 177.007 176.600 -0.100 0.000 1.012 180 E CA -0.012 56.315 56.400 -0.123 0.000 0.860 180 E CB -0.001 29.625 29.700 -0.124 0.000 0.811 180 E HN 0.402 nan 8.360 nan 0.000 0.502 181 D N 0.817 121.154 120.400 -0.105 0.000 2.414 181 D HA -0.033 4.607 4.640 -0.000 0.000 0.242 181 D C 0.237 176.494 176.300 -0.071 0.000 1.129 181 D CA 0.034 53.985 54.000 -0.082 0.000 0.885 181 D CB 0.675 41.422 40.800 -0.088 0.000 1.198 181 D HN -0.298 nan 8.370 nan 0.000 0.437 182 K N 2.993 123.361 120.400 -0.053 0.000 2.911 182 K HA 0.228 4.548 4.320 -0.000 0.000 0.239 182 K C -0.647 175.933 176.600 -0.034 0.000 1.090 182 K CA -0.167 56.095 56.287 -0.042 0.000 1.225 182 K CB -0.711 31.770 32.500 -0.031 0.000 1.087 182 K HN 0.382 nan 8.250 nan 0.000 0.464 183 N N 0.910 119.583 118.700 -0.045 0.000 2.331 183 N HA 0.295 5.035 4.740 -0.000 0.000 0.280 183 N C -3.002 172.473 175.510 -0.059 0.000 1.155 183 N CA -1.494 51.534 53.050 -0.037 0.000 0.822 183 N CB 2.727 41.196 38.487 -0.031 0.000 1.619 183 N HN -0.116 nan 8.380 nan 0.000 0.476 184 P HA 0.186 nan 4.420 nan 0.000 0.271 184 P C -0.536 176.700 177.300 -0.106 0.000 1.220 184 P CA -0.025 63.027 63.100 -0.081 0.000 0.768 184 P CB 0.339 32.000 31.700 -0.065 0.000 0.848 185 C N 4.740 123.957 119.300 -0.139 0.000 2.498 185 C HA 0.539 4.999 4.460 -0.000 0.000 0.316 185 C C 0.488 175.335 174.990 -0.237 0.000 1.209 185 C CA -0.520 58.397 59.018 -0.169 0.000 1.518 185 C CB 0.820 28.471 27.740 -0.147 0.000 2.147 185 C HN 0.480 nan 8.230 nan 0.000 0.483 186 I N 2.867 123.232 120.570 -0.341 0.000 2.339 186 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 186 I C -0.672 175.128 176.117 -0.530 0.000 0.994 186 I CA -0.132 60.836 61.300 -0.554 0.000 1.191 186 I CB 0.829 38.290 38.000 -0.899 0.000 1.343 186 I HN 0.524 nan 8.210 nan 0.000 0.458 187 F N 7.741 127.333 119.950 -0.597 0.000 2.375 187 F HA 0.517 5.043 4.527 -0.000 0.000 0.361 187 F C -1.084 174.465 175.800 -0.418 0.000 1.117 187 F CA -0.696 57.036 58.000 -0.447 0.000 1.037 187 F CB 0.606 39.432 39.000 -0.290 0.000 1.192 187 F HN 0.146 nan 8.300 nan 0.000 0.452 188 F N 4.138 123.644 119.950 -0.739 0.000 2.405 188 F HA 0.358 4.885 4.527 -0.000 0.000 0.355 188 F C 0.089 175.396 175.800 -0.822 0.000 1.121 188 F CA -0.832 56.768 58.000 -0.665 0.000 1.112 188 F CB 1.125 39.600 39.000 -0.875 0.000 1.126 188 F HN 0.402 nan 8.300 nan 0.000 0.481 189 E N 5.286 125.327 120.200 -0.264 0.000 2.113 189 E HA 0.281 4.631 4.350 -0.000 0.000 0.273 189 E C -2.490 173.937 176.600 -0.289 0.000 0.924 189 E CA -2.177 54.022 56.400 -0.335 0.000 0.764 189 E CB 1.138 30.757 29.700 -0.134 0.000 1.104 189 E HN 0.223 nan 8.360 nan 0.000 0.406 190 P HA -0.070 nan 4.420 nan 0.000 0.264 190 P C 0.226 177.287 177.300 -0.399 0.000 1.236 190 P CA 0.161 63.263 63.100 0.003 0.000 0.811 190 P CB 0.355 32.136 31.700 0.136 0.000 0.840 191 K N 3.448 123.561 120.400 -0.479 0.000 2.217 191 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 191 K C 1.480 177.881 176.600 -0.333 0.000 1.051 191 K CA 0.913 56.723 56.287 -0.795 0.000 0.952 191 K CB -0.588 31.497 32.500 -0.693 0.000 0.736 191 K HN 0.192 nan 8.250 nan 0.000 0.453 192 I N 1.977 122.456 120.570 -0.152 0.000 2.567 192 I HA -0.117 4.053 4.170 -0.000 0.000 0.257 192 I C 1.591 177.712 176.117 0.007 0.000 1.184 192 I CA 1.000 62.288 61.300 -0.020 0.000 1.451 192 I CB -0.030 37.969 38.000 -0.001 0.000 1.089 192 I HN 0.194 nan 8.210 nan 0.000 0.441 193 L N -1.455 119.736 121.223 -0.052 0.000 2.558 193 L HA -0.051 4.289 4.340 -0.000 0.000 0.225 193 L C 1.929 178.852 176.870 0.088 0.000 1.128 193 L CA 0.020 54.863 54.840 0.004 0.000 0.868 193 L CB -0.698 41.358 42.059 -0.004 0.000 1.006 193 L HN 0.155 nan 8.230 nan 0.000 0.454 194 Y N 0.990 121.338 120.300 0.081 0.000 2.165 194 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 194 Y C 2.268 178.327 175.900 0.265 0.000 1.155 194 Y CA 1.303 59.510 58.100 0.178 0.000 1.164 194 Y CB -0.189 38.385 38.460 0.190 0.000 0.978 194 Y HN 0.086 nan 8.280 nan 0.000 0.513 195 R N -0.923 119.811 120.500 0.390 0.000 2.543 195 R HA 0.425 4.765 4.340 -0.000 0.000 0.323 195 R C 0.790 177.183 176.300 0.155 0.000 1.002 195 R CA 0.178 56.452 56.100 0.290 0.000 1.106 195 R CB 0.379 30.869 30.300 0.317 0.000 1.280 195 R HN 0.099 nan 8.270 nan 0.000 0.549 196 A N 1.369 124.259 122.820 0.117 0.000 2.311 196 A HA 0.576 4.896 4.320 -0.000 0.000 0.272 196 A C 0.356 177.956 177.584 0.027 0.000 1.438 196 A CA -0.136 51.934 52.037 0.056 0.000 0.819 196 A CB -0.207 18.807 19.000 0.025 0.000 1.336 196 A HN 0.308 nan 8.150 nan 0.000 0.528 197 A N -1.249 121.568 122.820 -0.005 0.000 2.540 197 A HA 0.493 4.813 4.320 -0.000 0.000 0.239 197 A C 0.749 178.328 177.584 -0.009 0.000 1.061 197 A CA 0.325 52.355 52.037 -0.012 0.000 0.758 197 A CB -0.820 18.161 19.000 -0.031 0.000 0.991 197 A HN 1.959 nan 8.150 nan 0.000 0.502 198 A N 2.004 124.819 122.820 -0.009 0.000 2.296 198 A HA 0.647 4.967 4.320 -0.000 0.000 0.264 198 A C 0.310 177.898 177.584 0.007 0.000 1.097 198 A CA 0.220 52.252 52.037 -0.010 0.000 0.811 198 A CB 0.212 19.199 19.000 -0.022 0.000 1.072 198 A HN 1.094 nan 8.150 nan 0.000 0.495 199 E N -0.544 119.672 120.200 0.027 0.000 2.458 199 E HA 0.447 4.797 4.350 -0.000 0.000 0.278 199 E C -1.388 175.248 176.600 0.060 0.000 1.004 199 E CA -1.011 55.413 56.400 0.040 0.000 0.823 199 E CB 0.613 30.346 29.700 0.056 0.000 1.396 199 E HN 0.380 nan 8.360 nan 0.000 0.463 200 E N 0.600 120.834 120.200 0.058 0.000 2.344 200 E HA 0.276 4.626 4.350 -0.000 0.000 0.270 200 E C -0.749 175.949 176.600 0.163 0.000 1.021 200 E CA -0.153 56.291 56.400 0.075 0.000 0.887 200 E CB 1.546 31.270 29.700 0.041 0.000 0.997 200 E HN 0.315 nan 8.360 nan 0.000 0.429 201 V N 5.843 125.851 119.914 0.156 0.000 2.577 201 V HA 0.238 4.358 4.120 -0.000 0.000 0.303 201 V C -2.334 173.842 176.094 0.137 0.000 1.042 201 V CA -2.188 60.237 62.300 0.207 0.000 0.872 201 V CB 2.173 34.090 31.823 0.155 0.000 0.998 201 V HN 0.482 nan 8.190 nan 0.000 0.423 202 P HA 0.125 nan 4.420 nan 0.000 0.265 202 P C 0.726 178.099 177.300 0.121 0.000 1.193 202 P CA 0.016 63.162 63.100 0.076 0.000 0.765 202 P CB 0.542 32.202 31.700 -0.067 0.000 0.823 203 I N 0.631 121.253 120.570 0.087 0.000 2.500 203 I HA -0.020 4.150 4.170 -0.000 0.000 0.252 203 I C 1.247 177.404 176.117 0.066 0.000 1.142 203 I CA 1.411 62.751 61.300 0.067 0.000 1.451 203 I CB -0.959 37.072 38.000 0.050 0.000 1.093 203 I HN 0.380 nan 8.210 nan 0.000 0.430 204 E N 1.734 121.984 120.200 0.083 0.000 2.280 204 E HA 0.307 4.657 4.350 -0.000 0.000 0.264 204 E C -2.172 174.481 176.600 0.088 0.000 1.064 204 E CA -2.126 54.316 56.400 0.069 0.000 0.900 204 E CB 0.471 30.212 29.700 0.069 0.000 1.123 204 E HN -0.001 nan 8.360 nan 0.000 0.418 205 P HA 0.060 nan 4.420 nan 0.000 0.269 205 P C -0.949 176.336 177.300 -0.025 0.000 1.209 205 P CA 0.366 63.423 63.100 -0.072 0.000 0.776 205 P CB 0.074 31.710 31.700 -0.105 0.000 0.876 206 Y N -0.814 119.312 120.300 -0.290 0.000 2.656 206 Y HA 0.641 5.190 4.550 -0.000 0.000 0.334 206 Y C -1.406 174.278 175.900 -0.360 0.000 1.179 206 Y CA -1.400 56.452 58.100 -0.414 0.000 1.050 206 Y CB 0.746 38.672 38.460 -0.890 0.000 1.308 206 Y HN 0.184 nan 8.280 nan 0.000 0.456 207 N N 0.881 119.436 118.700 -0.242 0.000 2.240 207 N HA 0.710 5.450 4.740 -0.000 0.000 0.302 207 N C -1.699 173.766 175.510 -0.076 0.000 1.106 207 N CA -0.640 52.270 53.050 -0.233 0.000 0.778 207 N CB 2.513 40.919 38.487 -0.135 0.000 1.431 207 N HN 0.671 nan 8.380 nan 0.000 0.479 208 I N 1.919 122.435 120.570 -0.090 0.000 2.433 208 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 208 I C -2.145 173.971 176.117 -0.001 0.000 1.001 208 I CA -2.233 59.081 61.300 0.024 0.000 1.119 208 I CB 2.120 40.154 38.000 0.057 0.000 1.289 208 I HN 0.280 nan 8.210 nan 0.000 0.438 209 P HA 0.176 nan 4.420 nan 0.000 0.271 209 P C -0.659 176.646 177.300 0.008 0.000 1.216 209 P CA -0.113 62.994 63.100 0.012 0.000 0.776 209 P CB 0.749 32.467 31.700 0.030 0.000 0.881 210 L N 1.346 122.563 121.223 -0.010 0.000 2.466 210 L HA 0.136 4.476 4.340 -0.000 0.000 0.257 210 L C 1.157 178.029 176.870 0.004 0.000 1.189 210 L CA -0.379 54.455 54.840 -0.010 0.000 0.813 210 L CB -0.249 41.792 42.059 -0.030 0.000 1.118 210 L HN 0.492 nan 8.230 nan 0.000 0.471 211 S N 0.212 115.919 115.700 0.011 0.000 3.587 211 S HA -0.157 4.312 4.470 -0.000 0.000 0.337 211 S C -0.244 174.379 174.600 0.038 0.000 1.119 211 S CA 0.599 58.816 58.200 0.027 0.000 0.976 211 S CB -1.210 61.994 63.200 0.008 0.000 0.922 211 S HN 0.635 nan 8.310 nan 0.000 0.503 212 Q N -0.265 119.565 119.800 0.050 0.000 2.290 212 Q HA 0.687 5.027 4.340 -0.000 0.000 0.269 212 Q C -0.037 176.013 176.000 0.084 0.000 1.016 212 Q CA -0.026 55.814 55.803 0.061 0.000 0.754 212 Q CB 2.067 30.837 28.738 0.053 0.000 1.247 212 Q HN 0.452 nan 8.270 nan 0.000 0.451 213 A N 2.310 125.193 122.820 0.105 0.000 2.313 213 A HA 0.375 4.695 4.320 -0.000 0.000 0.261 213 A C -0.144 177.501 177.584 0.103 0.000 1.090 213 A CA -0.142 51.969 52.037 0.123 0.000 0.807 213 A CB 0.580 19.677 19.000 0.162 0.000 1.055 213 A HN 0.703 nan 8.150 nan 0.000 0.492 214 E N 0.773 121.036 120.200 0.104 0.000 2.191 214 E HA 0.469 4.819 4.350 -0.000 0.000 0.263 214 E C -1.543 175.104 176.600 0.078 0.000 0.881 214 E CA -0.630 55.823 56.400 0.089 0.000 0.757 214 E CB 1.496 31.253 29.700 0.094 0.000 1.147 214 E HN 0.372 nan 8.360 nan 0.000 0.414 215 V N 7.472 127.425 119.914 0.066 0.000 2.397 215 V HA 0.028 4.148 4.120 -0.000 0.000 0.262 215 V C 1.293 177.413 176.094 0.043 0.000 1.047 215 V CA 0.312 62.644 62.300 0.054 0.000 1.003 215 V CB -0.043 31.808 31.823 0.047 0.000 1.037 215 V HN 0.694 nan 8.190 nan 0.000 0.480 216 I N 1.437 122.030 120.570 0.038 0.000 3.603 216 I HA 0.309 4.479 4.170 -0.000 0.000 0.297 216 I C 0.726 176.855 176.117 0.020 0.000 1.269 216 I CA 0.573 61.891 61.300 0.030 0.000 1.361 216 I CB 0.257 38.275 38.000 0.030 0.000 1.063 216 I HN 0.605 nan 8.210 nan 0.000 0.448 217 Q N 2.214 122.026 119.800 0.020 0.000 2.263 217 Q HA 0.319 4.659 4.340 -0.000 0.000 0.262 217 Q C -1.149 174.860 176.000 0.016 0.000 0.984 217 Q CA -0.496 55.316 55.803 0.014 0.000 0.813 217 Q CB 2.122 30.866 28.738 0.011 0.000 1.299 217 Q HN 0.329 nan 8.270 nan 0.000 0.428 218 E N 1.135 121.343 120.200 0.014 0.000 2.373 218 E HA 0.526 4.875 4.350 -0.000 0.000 0.267 218 E C -0.256 176.351 176.600 0.011 0.000 1.032 218 E CA 0.150 56.559 56.400 0.014 0.000 0.889 218 E CB 1.213 30.920 29.700 0.012 0.000 0.984 218 E HN 0.707 nan 8.360 nan 0.000 0.425 219 G N -0.254 108.553 108.800 0.012 0.000 2.623 219 G HA2 0.282 4.241 3.960 -0.000 0.000 0.290 219 G HA3 0.282 4.241 3.960 -0.000 0.000 0.290 219 G C -0.149 174.756 174.900 0.009 0.000 1.437 219 G CA -0.359 44.747 45.100 0.010 0.000 0.798 219 G HN 0.442 nan 8.290 nan 0.000 0.488 220 S N -1.586 114.118 115.700 0.007 0.000 2.632 220 S HA 0.216 4.686 4.470 -0.000 0.000 0.237 220 S C 0.307 174.909 174.600 0.003 0.000 1.037 220 S CA 0.315 58.518 58.200 0.006 0.000 1.009 220 S CB 0.687 63.891 63.200 0.005 0.000 0.974 220 S HN 0.355 nan 8.310 nan 0.000 0.544 221 D N 1.073 121.474 120.400 0.001 0.000 2.380 221 D HA 0.350 4.990 4.640 -0.000 0.000 0.212 221 D C 0.177 176.472 176.300 -0.008 0.000 1.021 221 D CA 0.519 54.517 54.000 -0.003 0.000 0.884 221 D CB 1.525 42.324 40.800 -0.002 0.000 1.001 221 D HN 0.323 nan 8.370 nan 0.000 0.506 222 V N 0.160 120.070 119.914 -0.007 0.000 3.098 222 V HA 0.307 4.427 4.120 -0.000 0.000 0.294 222 V C -1.585 174.506 176.094 -0.004 0.000 1.351 222 V CA -0.441 61.852 62.300 -0.012 0.000 0.999 222 V CB 2.231 34.040 31.823 -0.023 0.000 1.104 222 V HN -0.082 nan 8.190 nan 0.000 0.438 223 T N 7.209 121.761 114.554 -0.002 0.000 2.794 223 T HA 0.685 5.034 4.350 -0.000 0.000 0.280 223 T C -0.592 174.109 174.700 0.003 0.000 0.987 223 T CA -0.252 61.855 62.100 0.011 0.000 0.993 223 T CB 0.928 69.812 68.868 0.027 0.000 0.939 223 T HN 0.562 nan 8.240 nan 0.000 0.449 224 L N 3.303 124.529 121.223 0.005 0.000 2.333 224 L HA 0.741 5.081 4.340 -0.000 0.000 0.280 224 L C -0.753 176.125 176.870 0.013 0.000 1.004 224 L CA -1.100 53.734 54.840 -0.009 0.000 0.820 224 L CB 1.827 43.872 42.059 -0.023 0.000 1.247 224 L HN 0.308 nan 8.230 nan 0.000 0.416 225 V N 2.243 122.165 119.914 0.012 0.000 2.588 225 V HA 0.928 5.048 4.120 -0.000 0.000 0.304 225 V C -0.098 175.999 176.094 0.006 0.000 1.042 225 V CA -0.254 62.088 62.300 0.070 0.000 0.877 225 V CB 1.643 33.555 31.823 0.149 0.000 0.996 225 V HN 0.974 nan 8.190 nan 0.000 0.425 226 A N 4.024 126.865 122.820 0.035 0.000 2.524 226 A HA 1.042 5.362 4.320 -0.000 0.000 0.303 226 A C -2.132 175.524 177.584 0.120 0.000 1.195 226 A CA -0.534 51.395 52.037 -0.179 0.000 0.651 226 A CB 1.622 20.466 19.000 -0.259 0.000 1.323 226 A HN 1.372 nan 8.150 nan 0.000 0.479 227 W N -2.588 118.744 121.300 0.052 0.000 3.025 227 W HA 0.665 5.325 4.660 -0.000 0.000 0.343 227 W C 0.450 176.981 176.519 0.019 0.000 1.246 227 W CA -0.433 56.913 57.345 0.000 0.000 1.178 227 W CB 0.116 29.559 29.460 -0.028 0.000 1.463 227 W HN 2.328 nan 8.180 nan 0.000 0.578 228 G N 0.709 109.597 108.800 0.146 0.000 2.582 228 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.288 228 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.288 228 G C 0.694 175.660 174.900 0.110 0.000 1.247 228 G CA 1.339 46.499 45.100 0.099 0.000 0.972 228 G HN 1.104 nan 8.290 nan 0.000 0.557 229 T N 0.396 115.092 114.554 0.236 0.000 2.833 229 T HA -0.103 4.246 4.350 -0.000 0.000 0.269 229 T C 2.257 177.010 174.700 0.088 0.000 1.054 229 T CA 2.186 64.420 62.100 0.224 0.000 1.135 229 T CB -0.196 68.782 68.868 0.183 0.000 0.869 229 T HN 0.607 nan 8.240 nan 0.000 0.466 230 Q N 0.928 120.736 119.800 0.014 0.000 2.364 230 Q HA -0.040 4.300 4.340 -0.000 0.000 0.209 230 Q C 2.028 177.944 176.000 -0.140 0.000 0.977 230 Q CA 0.704 56.456 55.803 -0.086 0.000 0.885 230 Q CB -0.671 27.962 28.738 -0.176 0.000 0.941 230 Q HN 0.386 nan 8.270 nan 0.000 0.464 231 V N 0.400 120.195 119.914 -0.199 0.000 2.392 231 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 231 V C 1.951 177.869 176.094 -0.293 0.000 1.059 231 V CA 2.121 64.258 62.300 -0.272 0.000 1.051 231 V CB -0.751 30.865 31.823 -0.345 0.000 0.658 231 V HN 0.539 nan 8.190 nan 0.000 0.455 232 H N -0.772 118.294 119.070 -0.008 0.000 2.428 232 H HA -0.000 4.556 4.556 -0.000 0.000 0.296 232 H C 2.365 177.667 175.328 -0.044 0.000 1.062 232 H CA 1.495 57.533 56.048 -0.017 0.000 1.350 232 H CB -0.263 29.495 29.762 -0.007 0.000 1.403 232 H HN 0.344 nan 8.280 nan 0.000 0.533 233 V N 2.205 122.129 119.914 0.017 0.000 2.307 233 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 233 V C 2.699 178.751 176.094 -0.071 0.000 1.045 233 V CA 1.791 64.065 62.300 -0.043 0.000 1.024 233 V CB -0.589 31.195 31.823 -0.066 0.000 0.651 233 V HN 0.411 nan 8.190 nan 0.000 0.449 234 I N -1.218 119.305 120.570 -0.077 0.000 2.546 234 I HA -0.129 4.041 4.170 -0.000 0.000 0.255 234 I C 2.532 178.620 176.117 -0.048 0.000 1.163 234 I CA 1.498 62.755 61.300 -0.071 0.000 1.457 234 I CB -0.519 37.434 38.000 -0.078 0.000 1.092 234 I HN 0.083 nan 8.210 nan 0.000 0.434 235 R N 1.358 121.836 120.500 -0.036 0.000 2.081 235 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 235 R C 2.374 178.660 176.300 -0.023 0.000 1.131 235 R CA 1.934 58.026 56.100 -0.013 0.000 0.960 235 R CB -0.210 30.102 30.300 0.019 0.000 0.856 235 R HN 0.568 nan 8.270 nan 0.000 0.436 236 E N -0.442 119.735 120.200 -0.040 0.000 2.072 236 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 236 E C 1.794 178.331 176.600 -0.105 0.000 0.985 236 E CA 1.318 57.671 56.400 -0.079 0.000 0.801 236 E CB 0.152 29.786 29.700 -0.110 0.000 0.750 236 E HN 0.170 nan 8.360 nan 0.000 0.452 237 V N 1.245 121.102 119.914 -0.094 0.000 2.332 237 V HA -0.304 3.815 4.120 -0.000 0.000 0.248 237 V C 2.428 178.523 176.094 0.002 0.000 1.055 237 V CA 1.845 64.115 62.300 -0.051 0.000 1.038 237 V CB -0.814 30.990 31.823 -0.032 0.000 0.651 237 V HN 0.454 nan 8.190 nan 0.000 0.450 238 A N -0.794 122.019 122.820 -0.011 0.000 1.940 238 A HA -0.247 4.072 4.320 -0.000 0.000 0.219 238 A C 2.558 180.144 177.584 0.005 0.000 1.176 238 A CA 2.283 54.322 52.037 0.003 0.000 0.631 238 A CB -0.709 18.289 19.000 -0.003 0.000 0.814 238 A HN 0.500 nan 8.150 nan 0.000 0.446 239 S N -0.836 114.854 115.700 -0.017 0.000 2.355 239 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 239 S C 2.108 176.693 174.600 -0.026 0.000 1.031 239 S CA 1.679 59.865 58.200 -0.023 0.000 0.993 239 S CB -0.433 62.743 63.200 -0.040 0.000 0.859 239 S HN 0.535 nan 8.310 nan 0.000 0.453 240 M N 1.168 120.732 119.600 -0.060 0.000 2.108 240 M HA -0.078 4.402 4.480 -0.000 0.000 0.261 240 M C 2.473 178.816 176.300 0.072 0.000 1.066 240 M CA 1.658 56.901 55.300 -0.095 0.000 1.107 240 M CB -0.585 31.843 32.600 -0.288 0.000 1.356 240 M HN 0.470 nan 8.290 nan 0.000 0.406 241 A N 0.425 123.340 122.820 0.160 0.000 1.902 241 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 241 A C 2.163 179.809 177.584 0.102 0.000 1.181 241 A CA 2.080 54.228 52.037 0.186 0.000 0.623 241 A CB -0.673 18.390 19.000 0.105 0.000 0.818 241 A HN 0.478 nan 8.150 nan 0.000 0.443 242 K N -0.320 120.114 120.400 0.056 0.000 2.002 242 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 242 K C 2.132 178.754 176.600 0.037 0.000 1.048 242 K CA 1.734 58.042 56.287 0.036 0.000 0.930 242 K CB -0.225 32.287 32.500 0.019 0.000 0.714 242 K HN 0.598 nan 8.250 nan 0.000 0.438 243 E N 0.362 120.580 120.200 0.030 0.000 2.047 243 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 243 E C 1.637 178.262 176.600 0.041 0.000 0.987 243 E CA 1.391 57.805 56.400 0.023 0.000 0.799 243 E CB 0.203 29.904 29.700 0.003 0.000 0.752 243 E HN 0.261 nan 8.360 nan 0.000 0.449 244 K N -0.485 119.955 120.400 0.067 0.000 2.211 244 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 244 K C 1.750 178.424 176.600 0.123 0.000 1.052 244 K CA 0.551 56.899 56.287 0.101 0.000 0.973 244 K CB 0.409 32.991 32.500 0.136 0.000 0.766 244 K HN 0.170 nan 8.250 nan 0.000 0.466 245 L N -0.884 120.413 121.223 0.123 0.000 2.920 245 L HA 0.276 4.615 4.340 -0.000 0.000 0.257 245 L C 0.726 177.628 176.870 0.054 0.000 1.150 245 L CA -0.070 54.825 54.840 0.091 0.000 0.959 245 L CB 0.854 42.967 42.059 0.089 0.000 1.321 245 L HN 0.292 nan 8.230 nan 0.000 0.555 246 G N 1.582 110.411 108.800 0.048 0.000 2.249 246 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.273 246 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.273 246 G C 0.029 174.944 174.900 0.026 0.000 1.036 246 G CA 0.291 45.410 45.100 0.032 0.000 0.824 246 G HN 0.139 nan 8.290 nan 0.000 0.504 247 V N 0.357 120.289 119.914 0.030 0.000 2.427 247 V HA 0.637 4.757 4.120 -0.000 0.000 0.286 247 V C 0.762 176.866 176.094 0.017 0.000 1.034 247 V CA 0.105 62.417 62.300 0.020 0.000 0.893 247 V CB 1.840 33.672 31.823 0.015 0.000 0.982 247 V HN 0.489 nan 8.190 nan 0.000 0.452 248 S N 4.771 120.477 115.700 0.011 0.000 2.411 248 S HA 0.314 4.784 4.470 -0.000 0.000 0.294 248 S C -0.310 174.293 174.600 0.006 0.000 1.115 248 S CA -0.523 57.683 58.200 0.009 0.000 1.071 248 S CB -0.203 63.001 63.200 0.008 0.000 0.967 248 S HN 0.814 nan 8.310 nan 0.000 0.488 249 C N 4.626 123.930 119.300 0.007 0.000 2.329 249 C HA 0.493 4.953 4.460 -0.000 0.000 0.329 249 C C 0.385 175.379 174.990 0.007 0.000 1.275 249 C CA -0.887 58.134 59.018 0.004 0.000 1.726 249 C CB 0.288 28.029 27.740 0.002 0.000 2.291 249 C HN 0.911 nan 8.230 nan 0.000 0.514 250 E N 1.861 122.067 120.200 0.009 0.000 2.194 250 E HA 0.464 4.814 4.350 -0.000 0.000 0.284 250 E C -1.078 175.532 176.600 0.017 0.000 1.035 250 E CA -0.158 56.251 56.400 0.015 0.000 0.836 250 E CB 0.678 30.390 29.700 0.020 0.000 1.070 250 E HN 0.550 nan 8.360 nan 0.000 0.401 251 V N 6.922 126.846 119.914 0.018 0.000 2.370 251 V HA 0.386 4.506 4.120 -0.000 0.000 0.283 251 V C -0.048 176.065 176.094 0.031 0.000 1.023 251 V CA -0.565 61.744 62.300 0.015 0.000 0.857 251 V CB 1.103 32.928 31.823 0.004 0.000 0.985 251 V HN 0.653 nan 8.190 nan 0.000 0.443 252 I N 3.568 124.166 120.570 0.045 0.000 2.436 252 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 252 I C -0.808 175.366 176.117 0.094 0.000 1.010 252 I CA -0.559 60.787 61.300 0.077 0.000 1.098 252 I CB 2.139 40.202 38.000 0.104 0.000 1.266 252 I HN 0.489 nan 8.210 nan 0.000 0.434 253 D N 5.313 125.771 120.400 0.096 0.000 2.313 253 D HA 0.145 4.785 4.640 -0.000 0.000 0.239 253 D C 0.497 176.902 176.300 0.176 0.000 1.142 253 D CA -0.334 53.741 54.000 0.125 0.000 0.847 253 D CB 1.648 42.496 40.800 0.081 0.000 1.082 253 D HN 0.399 nan 8.370 nan 0.000 0.480 254 L N 5.564 126.948 121.223 0.269 0.000 2.056 254 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 254 L C 1.815 178.764 176.870 0.131 0.000 1.078 254 L CA 1.548 56.535 54.840 0.245 0.000 0.749 254 L CB -0.175 42.076 42.059 0.320 0.000 0.901 254 L HN 0.646 nan 8.230 nan 0.000 0.433 255 R N -2.622 117.938 120.500 0.101 0.000 1.384 255 R HA -0.213 4.127 4.340 -0.000 0.000 0.053 255 R C 0.317 176.570 176.300 -0.079 0.000 0.951 255 R CA 1.928 58.040 56.100 0.020 0.000 1.970 255 R CB -2.516 27.816 30.300 0.054 0.000 0.294 255 R HN 0.417 nan 8.270 nan 0.000 0.723 256 T N 1.612 116.128 114.554 -0.063 0.000 2.758 256 T HA 0.406 4.756 4.350 -0.000 0.000 0.285 256 T C 1.213 175.793 174.700 -0.200 0.000 0.981 256 T CA -0.576 61.455 62.100 -0.115 0.000 0.965 256 T CB 1.579 70.428 68.868 -0.032 0.000 0.927 256 T HN 0.119 nan 8.240 nan 0.000 0.448 257 I N 3.060 123.382 120.570 -0.413 0.000 2.277 257 I HA 0.156 4.326 4.170 -0.000 0.000 0.243 257 I C 0.992 176.775 176.117 -0.557 0.000 1.094 257 I CA 1.261 62.096 61.300 -0.775 0.000 1.393 257 I CB -0.372 37.059 38.000 -0.948 0.000 1.078 257 I HN 0.614 nan 8.210 nan 0.000 0.417 258 I N -2.364 118.043 120.570 -0.272 0.000 2.722 258 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 258 I C -3.008 173.101 176.117 -0.013 0.000 1.161 258 I CA -2.270 59.014 61.300 -0.028 0.000 1.032 258 I CB 2.147 40.153 38.000 0.011 0.000 1.244 258 I HN -0.261 nan 8.210 nan 0.000 0.421 259 P HA 0.086 nan 4.420 nan 0.000 0.271 259 P C -0.925 176.468 177.300 0.155 0.000 1.220 259 P CA 0.013 63.174 63.100 0.103 0.000 0.768 259 P CB 0.216 31.936 31.700 0.033 0.000 0.848 260 W N 2.615 123.934 121.300 0.032 0.000 2.359 260 W HA 0.368 5.028 4.660 -0.000 0.000 0.344 260 W C -0.359 176.195 176.519 0.059 0.000 1.170 260 W CA -0.788 56.586 57.345 0.048 0.000 1.296 260 W CB 0.041 29.597 29.460 0.159 0.000 1.197 260 W HN 0.251 nan 8.180 nan 0.000 0.618 261 D N 1.862 122.389 120.400 0.210 0.000 2.551 261 D HA 0.129 4.769 4.640 -0.000 0.000 0.223 261 D C 1.282 177.525 176.300 -0.094 0.000 1.144 261 D CA -0.070 53.945 54.000 0.025 0.000 1.025 261 D CB 0.400 41.268 40.800 0.113 0.000 1.085 261 D HN 0.163 nan 8.370 nan 0.000 0.506 262 V N 2.535 122.102 119.914 -0.579 0.000 2.332 262 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 262 V C 1.752 177.710 176.094 -0.227 0.000 1.055 262 V CA 1.611 63.455 62.300 -0.761 0.000 1.038 262 V CB -0.240 31.054 31.823 -0.883 0.000 0.651 262 V HN 0.404 nan 8.190 nan 0.000 0.450 263 D N -0.211 120.095 120.400 -0.157 0.000 2.117 263 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 263 D C 2.300 178.598 176.300 -0.003 0.000 0.987 263 D CA 1.773 55.734 54.000 -0.065 0.000 0.829 263 D CB -0.446 40.322 40.800 -0.054 0.000 0.961 263 D HN 0.385 nan 8.370 nan 0.000 0.460 264 T N 1.113 115.682 114.554 0.025 0.000 2.777 264 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 264 T C 1.898 176.653 174.700 0.092 0.000 1.040 264 T CA 0.419 62.556 62.100 0.062 0.000 1.141 264 T CB 0.059 68.975 68.868 0.079 0.000 0.868 264 T HN 0.057 nan 8.240 nan 0.000 0.444 265 I N 1.153 121.808 120.570 0.142 0.000 2.202 265 I HA -0.099 4.071 4.170 -0.000 0.000 0.242 265 I C 2.722 178.917 176.117 0.130 0.000 1.091 265 I CA 0.682 62.093 61.300 0.186 0.000 1.368 265 I CB -1.703 36.508 38.000 0.352 0.000 1.058 265 I HN 0.321 nan 8.210 nan 0.000 0.410 266 C N 0.910 120.271 119.300 0.101 0.000 2.429 266 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 266 C C 2.896 177.916 174.990 0.049 0.000 1.262 266 C CA 0.898 59.958 59.018 0.070 0.000 1.733 266 C CB -0.958 26.806 27.740 0.040 0.000 2.010 266 C HN 0.518 nan 8.230 nan 0.000 0.483 267 K N 0.963 121.387 120.400 0.040 0.000 2.097 267 K HA -0.172 4.147 4.320 -0.000 0.000 0.206 267 K C 2.216 178.837 176.600 0.035 0.000 1.049 267 K CA 1.845 58.151 56.287 0.032 0.000 0.933 267 K CB -0.316 32.200 32.500 0.026 0.000 0.717 267 K HN 0.403 nan 8.250 nan 0.000 0.442 268 S N -0.154 115.574 115.700 0.047 0.000 2.355 268 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 268 S C 1.854 176.475 174.600 0.036 0.000 1.031 268 S CA 1.183 59.409 58.200 0.043 0.000 0.993 268 S CB -0.148 63.085 63.200 0.055 0.000 0.859 268 S HN 0.238 nan 8.310 nan 0.000 0.453 269 V N 2.187 122.128 119.914 0.044 0.000 2.515 269 V HA -0.101 4.019 4.120 -0.000 0.000 0.250 269 V C 2.198 178.305 176.094 0.021 0.000 1.058 269 V CA 1.569 63.888 62.300 0.032 0.000 1.064 269 V CB -0.721 31.128 31.823 0.044 0.000 0.675 269 V HN 0.503 nan 8.190 nan 0.000 0.461 270 I N 0.157 120.742 120.570 0.026 0.000 2.264 270 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 270 I C 2.549 178.673 176.117 0.012 0.000 1.111 270 I CA 1.928 63.239 61.300 0.019 0.000 1.382 270 I CB -0.391 37.622 38.000 0.022 0.000 1.060 270 I HN 0.295 nan 8.210 nan 0.000 0.418 271 K N 0.727 121.136 120.400 0.014 0.000 2.007 271 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 271 K C 2.189 178.792 176.600 0.006 0.000 1.047 271 K CA 2.077 58.371 56.287 0.011 0.000 0.937 271 K CB -0.093 32.416 32.500 0.014 0.000 0.718 271 K HN 0.409 nan 8.250 nan 0.000 0.438 272 T N -3.557 111.001 114.554 0.006 0.000 3.009 272 T HA 0.153 4.503 4.350 -0.000 0.000 0.258 272 T C 1.517 176.212 174.700 -0.008 0.000 1.063 272 T CA 0.800 62.901 62.100 0.000 0.000 1.139 272 T CB -0.031 68.838 68.868 0.002 0.000 0.890 272 T HN 0.448 nan 8.240 nan 0.000 0.471 273 G N 1.538 110.332 108.800 -0.011 0.000 2.184 273 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 273 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 273 G C 0.139 175.016 174.900 -0.039 0.000 0.975 273 G CA 0.230 45.315 45.100 -0.025 0.000 0.642 273 G HN 0.774 nan 8.290 nan 0.000 0.536 274 R N -1.303 119.178 120.500 -0.032 0.000 2.740 274 R HA 0.763 5.103 4.340 -0.000 0.000 0.273 274 R C -1.569 174.711 176.300 -0.033 0.000 0.998 274 R CA -0.935 55.137 56.100 -0.047 0.000 0.900 274 R CB 2.046 32.316 30.300 -0.050 0.000 1.223 274 R HN 0.363 nan 8.270 nan 0.000 0.466 275 L N 2.520 123.717 121.223 -0.044 0.000 2.505 275 L HA 0.538 4.878 4.340 -0.000 0.000 0.266 275 L C -1.978 174.862 176.870 -0.049 0.000 0.954 275 L CA -0.487 54.336 54.840 -0.028 0.000 0.852 275 L CB 2.045 44.099 42.059 -0.008 0.000 1.282 275 L HN 0.655 nan 8.230 nan 0.000 0.403 276 L N 5.776 126.971 121.223 -0.047 0.000 2.356 276 L HA 0.722 5.062 4.340 -0.000 0.000 0.277 276 L C -1.332 175.498 176.870 -0.068 0.000 0.996 276 L CA -0.350 54.449 54.840 -0.069 0.000 0.822 276 L CB 1.425 43.438 42.059 -0.077 0.000 1.256 276 L HN 0.687 nan 8.230 nan 0.000 0.413 277 I N 3.675 124.190 120.570 -0.090 0.000 2.493 277 I HA 0.502 4.671 4.170 -0.000 0.000 0.298 277 I C -0.243 175.750 176.117 -0.206 0.000 0.998 277 I CA -0.322 60.919 61.300 -0.100 0.000 1.137 277 I CB 2.061 40.035 38.000 -0.044 0.000 1.310 277 I HN 0.505 nan 8.210 nan 0.000 0.445 278 S N 4.993 120.525 115.700 -0.280 0.000 2.538 278 S HA 0.626 5.096 4.470 -0.000 0.000 0.288 278 S C -1.180 173.134 174.600 -0.476 0.000 1.108 278 S CA -0.491 57.492 58.200 -0.362 0.000 0.971 278 S CB 0.754 63.797 63.200 -0.262 0.000 1.041 278 S HN 0.818 nan 8.310 nan 0.000 0.483 279 H N 1.472 120.320 119.070 -0.371 0.000 3.046 279 H HA 0.447 5.003 4.556 -0.000 0.000 0.361 279 H C -0.198 175.012 175.328 -0.196 0.000 1.235 279 H CA -0.739 55.067 56.048 -0.403 0.000 1.146 279 H CB 0.893 30.431 29.762 -0.372 0.000 1.859 279 H HN 0.547 nan 8.280 nan 0.000 0.548 280 E N 1.243 121.477 120.200 0.057 0.000 2.150 280 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 280 E C 0.964 177.695 176.600 0.218 0.000 0.985 280 E CA 0.840 57.287 56.400 0.079 0.000 0.814 280 E CB 0.157 29.847 29.700 -0.016 0.000 0.752 280 E HN 0.590 nan 8.360 nan 0.000 0.466 281 A N 2.458 125.428 122.820 0.248 0.000 2.507 281 A HA 0.117 4.437 4.320 -0.000 0.000 0.235 281 A C -2.255 175.521 177.584 0.319 0.000 1.070 281 A CA -1.069 51.096 52.037 0.213 0.000 0.768 281 A CB -0.203 18.788 19.000 -0.015 0.000 1.011 281 A HN -0.121 nan 8.150 nan 0.000 0.502 282 P HA -0.013 nan 4.420 nan 0.000 0.266 282 P C 1.039 178.450 177.300 0.185 0.000 1.193 282 P CA -0.176 63.033 63.100 0.182 0.000 0.770 282 P CB 0.392 32.182 31.700 0.150 0.000 0.836 283 L N 3.510 124.783 121.223 0.082 0.000 1.971 283 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 283 L C 0.657 177.567 176.870 0.067 0.000 1.072 283 L CA 2.170 57.033 54.840 0.038 0.000 0.758 283 L CB -1.297 40.749 42.059 -0.022 0.000 0.889 283 L HN 0.274 nan 8.230 nan 0.000 0.433 284 T N 0.591 115.172 114.554 0.044 0.000 2.799 284 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 284 T C 0.900 175.601 174.700 0.002 0.000 0.947 284 T CA 0.486 62.598 62.100 0.020 0.000 1.141 284 T CB 0.321 69.198 68.868 0.015 0.000 0.891 284 T HN 0.728 nan 8.240 nan 0.000 0.533 285 G N 3.069 111.864 108.800 -0.007 0.000 2.184 285 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.264 285 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.264 285 G C 0.558 175.440 174.900 -0.029 0.000 0.975 285 G CA -0.135 44.940 45.100 -0.041 0.000 0.642 285 G HN 1.118 nan 8.290 nan 0.000 0.536 286 G N -1.099 107.734 108.800 0.055 0.000 2.636 286 G HA2 0.442 4.402 3.960 -0.000 0.000 0.246 286 G HA3 0.442 4.402 3.960 -0.000 0.000 0.246 286 G C 0.619 175.633 174.900 0.190 0.000 1.216 286 G CA 0.190 45.366 45.100 0.128 0.000 0.854 286 G HN 0.435 nan 8.290 nan 0.000 0.572 287 F N 1.678 121.633 119.950 0.008 0.000 2.407 287 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 287 F C 2.596 178.491 175.800 0.157 0.000 1.097 287 F CA 1.051 59.065 58.000 0.022 0.000 1.422 287 F CB -0.042 38.875 39.000 -0.138 0.000 1.067 287 F HN 0.413 nan 8.300 nan 0.000 0.539 288 A N -0.242 122.841 122.820 0.437 0.000 2.024 288 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 288 A C 2.414 179.938 177.584 -0.099 0.000 1.164 288 A CA 2.043 54.166 52.037 0.143 0.000 0.643 288 A CB -1.289 17.746 19.000 0.058 0.000 0.806 288 A HN 0.495 nan 8.150 nan 0.000 0.451 289 S N -0.116 115.538 115.700 -0.078 0.000 2.368 289 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 289 S C 1.824 176.299 174.600 -0.208 0.000 1.030 289 S CA 1.595 59.728 58.200 -0.111 0.000 0.999 289 S CB -0.406 62.757 63.200 -0.061 0.000 0.844 289 S HN 0.548 nan 8.310 nan 0.000 0.459 290 E N 1.678 121.633 120.200 -0.408 0.000 2.077 290 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 290 E C 1.794 178.100 176.600 -0.491 0.000 0.989 290 E CA 1.428 57.536 56.400 -0.488 0.000 0.800 290 E CB -0.623 28.578 29.700 -0.832 0.000 0.746 290 E HN 0.713 nan 8.360 nan 0.000 0.452 291 I N -0.135 119.968 120.570 -0.779 0.000 2.252 291 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 291 I C 2.532 178.567 176.117 -0.137 0.000 1.102 291 I CA 1.277 62.222 61.300 -0.591 0.000 1.385 291 I CB -0.412 37.243 38.000 -0.576 0.000 1.064 291 I HN 0.126 nan 8.210 nan 0.000 0.414 292 S N 0.143 115.765 115.700 -0.130 0.000 2.355 292 S HA -0.177 4.292 4.470 -0.000 0.000 0.222 292 S C 2.269 176.872 174.600 0.005 0.000 1.031 292 S CA 1.978 60.153 58.200 -0.041 0.000 0.993 292 S CB -0.207 62.959 63.200 -0.056 0.000 0.859 292 S HN 0.396 nan 8.310 nan 0.000 0.453 293 S N 0.786 116.480 115.700 -0.009 0.000 2.359 293 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 293 S C 2.038 176.684 174.600 0.076 0.000 1.035 293 S CA 1.948 60.164 58.200 0.027 0.000 1.018 293 S CB -1.034 62.174 63.200 0.013 0.000 0.876 293 S HN 0.692 nan 8.310 nan 0.000 0.448 294 T N 1.950 116.579 114.554 0.126 0.000 2.737 294 T HA -0.035 4.315 4.350 -0.000 0.000 0.265 294 T C 1.953 176.758 174.700 0.175 0.000 1.038 294 T CA 1.173 63.391 62.100 0.197 0.000 1.144 294 T CB -0.414 68.707 68.868 0.422 0.000 0.866 294 T HN 0.173 nan 8.240 nan 0.000 0.434 295 V N 1.706 121.736 119.914 0.193 0.000 2.407 295 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 295 V C 2.679 178.845 176.094 0.121 0.000 1.055 295 V CA 1.713 64.105 62.300 0.152 0.000 1.049 295 V CB -0.673 31.233 31.823 0.139 0.000 0.662 295 V HN 0.512 nan 8.190 nan 0.000 0.455 296 Q N -0.008 119.862 119.800 0.116 0.000 2.096 296 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 296 Q C 2.221 178.331 176.000 0.183 0.000 0.982 296 Q CA 2.271 58.168 55.803 0.157 0.000 0.850 296 Q CB -0.059 28.760 28.738 0.136 0.000 0.901 296 Q HN 0.741 nan 8.270 nan 0.000 0.422 297 E N -0.314 119.950 120.200 0.107 0.000 2.072 297 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 297 E C 1.915 178.559 176.600 0.073 0.000 0.985 297 E CA 1.115 57.548 56.400 0.055 0.000 0.801 297 E CB 0.178 29.899 29.700 0.035 0.000 0.750 297 E HN 0.308 nan 8.360 nan 0.000 0.452 298 E N -0.726 119.525 120.200 0.085 0.000 2.250 298 E HA -0.000 4.350 4.350 -0.000 0.000 0.192 298 E C 1.163 177.815 176.600 0.087 0.000 0.986 298 E CA 0.482 56.923 56.400 0.068 0.000 0.849 298 E CB 0.388 30.116 29.700 0.048 0.000 0.797 298 E HN 0.249 nan 8.360 nan 0.000 0.482 299 C N 0.668 120.036 119.300 0.113 0.000 3.115 299 C HA 0.288 4.747 4.460 -0.000 0.000 0.277 299 C C 1.779 176.843 174.990 0.123 0.000 1.460 299 C CA -1.143 57.933 59.018 0.097 0.000 1.789 299 C CB -1.666 26.113 27.740 0.066 0.000 2.674 299 C HN 0.241 nan 8.230 nan 0.000 0.582 300 F N 2.215 122.169 119.950 0.008 0.000 2.063 300 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 300 F C 1.904 177.706 175.800 0.002 0.000 1.105 300 F CA 1.894 59.896 58.000 0.004 0.000 1.215 300 F CB -0.196 38.807 39.000 0.005 0.000 0.972 300 F HN 0.184 nan 8.300 nan 0.000 0.483 301 L N -0.240 121.040 121.223 0.096 0.000 2.551 301 L HA -0.150 4.190 4.340 -0.000 0.000 0.228 301 L C 1.054 177.884 176.870 -0.066 0.000 1.153 301 L CA 1.089 55.917 54.840 -0.019 0.000 0.851 301 L CB -0.717 41.388 42.059 0.077 0.000 0.959 301 L HN 0.264 nan 8.230 nan 0.000 0.451 302 N N -0.882 117.788 118.700 -0.050 0.000 2.299 302 N HA 0.140 4.879 4.740 -0.000 0.000 0.187 302 N C 0.078 175.543 175.510 -0.075 0.000 1.099 302 N CA -0.076 52.948 53.050 -0.044 0.000 0.867 302 N CB 0.393 38.874 38.487 -0.011 0.000 0.974 302 N HN 0.159 nan 8.380 nan 0.000 0.477 303 L N 1.609 122.753 121.223 -0.130 0.000 2.369 303 L HA 0.114 4.454 4.340 -0.000 0.000 0.279 303 L C 1.019 177.800 176.870 -0.148 0.000 1.108 303 L CA -0.019 54.736 54.840 -0.141 0.000 0.852 303 L CB 0.837 42.788 42.059 -0.179 0.000 1.169 303 L HN 0.202 nan 8.230 nan 0.000 0.452 304 E N 2.777 122.914 120.200 -0.105 0.000 2.385 304 E HA 0.180 4.530 4.350 -0.000 0.000 0.194 304 E C 0.218 176.768 176.600 -0.083 0.000 1.013 304 E CA 0.202 56.559 56.400 -0.071 0.000 0.866 304 E CB 0.855 30.534 29.700 -0.036 0.000 0.832 304 E HN 0.671 nan 8.360 nan 0.000 0.500 305 A N 1.539 124.244 122.820 -0.192 0.000 2.606 305 A HA 0.542 4.861 4.320 -0.000 0.000 0.293 305 A C -2.804 174.517 177.584 -0.439 0.000 1.082 305 A CA -1.404 50.379 52.037 -0.423 0.000 0.685 305 A CB 1.107 19.932 19.000 -0.291 0.000 1.284 305 A HN -0.200 nan 8.150 nan 0.000 0.408 306 P HA 0.284 nan 4.420 nan 0.000 0.268 306 P C -0.469 176.693 177.300 -0.229 0.000 1.205 306 P CA 0.197 63.083 63.100 -0.357 0.000 0.771 306 P CB 0.173 31.660 31.700 -0.355 0.000 0.858 307 I N 1.408 121.893 120.570 -0.141 0.000 2.598 307 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 307 I C 0.924 176.980 176.117 -0.101 0.000 1.140 307 I CA 0.705 61.945 61.300 -0.100 0.000 1.420 307 I CB 0.063 38.029 38.000 -0.058 0.000 1.387 307 I HN 0.258 nan 8.210 nan 0.000 0.553 308 S N 6.637 122.277 115.700 -0.100 0.000 2.541 308 S HA 0.515 4.985 4.470 -0.000 0.000 0.283 308 S C -0.196 174.339 174.600 -0.109 0.000 1.196 308 S CA -0.727 57.413 58.200 -0.100 0.000 1.062 308 S CB 0.931 64.072 63.200 -0.099 0.000 1.009 308 S HN 0.460 nan 8.310 nan 0.000 0.502 309 R N 1.865 122.291 120.500 -0.123 0.000 2.439 309 R HA 0.517 4.857 4.340 -0.000 0.000 0.310 309 R C -1.560 174.619 176.300 -0.202 0.000 0.955 309 R CA -0.533 55.463 56.100 -0.173 0.000 0.853 309 R CB 1.632 31.832 30.300 -0.166 0.000 1.171 309 R HN 0.334 nan 8.270 nan 0.000 0.449 310 V N 3.858 123.622 119.914 -0.250 0.000 2.304 310 V HA 0.370 4.490 4.120 -0.000 0.000 0.278 310 V C -0.248 175.637 176.094 -0.348 0.000 1.018 310 V CA -0.543 61.608 62.300 -0.249 0.000 0.814 310 V CB 1.022 32.730 31.823 -0.192 0.000 1.021 310 V HN 0.883 nan 8.190 nan 0.000 0.440 311 C N 2.519 121.591 119.300 -0.381 0.000 3.108 311 C HA 0.848 5.307 4.460 -0.000 0.000 0.321 311 C C 1.144 175.863 174.990 -0.452 0.000 1.357 311 C CA -0.917 57.847 59.018 -0.423 0.000 1.562 311 C CB 1.785 29.248 27.740 -0.461 0.000 2.003 311 C HN 0.943 nan 8.230 nan 0.000 0.460 312 G N -0.090 108.497 108.800 -0.356 0.000 2.630 312 G HA2 0.355 4.315 3.960 -0.000 0.000 0.236 312 G HA3 0.355 4.315 3.960 -0.000 0.000 0.236 312 G C -0.801 173.743 174.900 -0.594 0.000 1.248 312 G CA 0.237 44.914 45.100 -0.705 0.000 0.844 312 G HN 0.540 nan 8.290 nan 0.000 0.588 313 Y N -0.648 119.259 120.300 -0.657 0.000 2.385 313 Y HA 0.093 4.643 4.550 -0.000 0.000 0.346 313 Y C 1.158 177.086 175.900 0.046 0.000 1.270 313 Y CA -0.395 57.577 58.100 -0.214 0.000 1.472 313 Y CB 0.580 38.935 38.460 -0.174 0.000 1.354 313 Y HN 0.340 nan 8.280 nan 0.000 0.611 314 D N 1.227 121.760 120.400 0.223 0.000 2.713 314 D HA 0.103 4.742 4.640 -0.000 0.000 0.229 314 D C -0.085 176.306 176.300 0.151 0.000 1.136 314 D CA 0.176 54.269 54.000 0.154 0.000 1.010 314 D CB -0.451 40.402 40.800 0.088 0.000 1.084 314 D HN 0.608 nan 8.370 nan 0.000 0.495 315 T N -2.636 112.051 114.554 0.220 0.000 2.865 315 T HA 0.645 4.995 4.350 -0.000 0.000 0.294 315 T C -2.810 171.942 174.700 0.087 0.000 1.119 315 T CA -1.981 60.204 62.100 0.140 0.000 1.007 315 T CB 1.890 70.850 68.868 0.153 0.000 1.225 315 T HN -0.241 nan 8.240 nan 0.000 0.515 316 P HA 0.336 nan 4.420 nan 0.000 0.271 316 P C -1.138 176.062 177.300 -0.167 0.000 1.233 316 P CA -0.572 62.502 63.100 -0.043 0.000 0.789 316 P CB 0.161 31.830 31.700 -0.052 0.000 0.951 317 F N 3.183 122.935 119.950 -0.329 0.000 2.421 317 F HA 0.310 4.837 4.527 -0.000 0.000 0.358 317 F C -2.044 173.574 175.800 -0.302 0.000 1.115 317 F CA -2.432 55.266 58.000 -0.503 0.000 1.160 317 F CB 0.419 39.167 39.000 -0.420 0.000 1.123 317 F HN 0.164 nan 8.300 nan 0.000 0.508 318 P HA 0.081 nan 4.420 nan 0.000 0.281 318 P C 0.182 177.581 177.300 0.163 0.000 1.249 318 P CA -0.092 63.033 63.100 0.042 0.000 0.810 318 P CB 1.239 33.051 31.700 0.187 0.000 1.008 319 H N 1.840 120.936 119.070 0.043 0.000 2.300 319 H HA -0.095 4.461 4.556 -0.000 0.000 0.302 319 H C 1.290 176.597 175.328 -0.034 0.000 1.049 319 H CA 1.255 57.320 56.048 0.030 0.000 1.254 319 H CB -0.077 29.684 29.762 -0.002 0.000 1.396 319 H HN 0.182 nan 8.280 nan 0.000 0.518 320 I N 0.719 120.943 120.570 -0.576 0.000 2.676 320 I HA -0.158 4.012 4.170 -0.000 0.000 0.259 320 I C 0.892 176.764 176.117 -0.409 0.000 1.194 320 I CA 0.811 61.694 61.300 -0.696 0.000 1.473 320 I CB -0.313 37.247 38.000 -0.733 0.000 1.096 320 I HN 0.210 nan 8.210 nan 0.000 0.443 321 F N -0.207 119.775 119.950 0.054 0.000 2.693 321 F HA 0.187 4.713 4.527 -0.000 0.000 0.303 321 F C 2.104 178.006 175.800 0.169 0.000 1.097 321 F CA 0.011 58.138 58.000 0.212 0.000 1.330 321 F CB -0.946 38.153 39.000 0.166 0.000 1.067 321 F HN 0.124 nan 8.300 nan 0.000 0.565 322 E N 1.960 122.247 120.200 0.145 0.000 2.086 322 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 322 E C -0.677 175.960 176.600 0.062 0.000 1.012 322 E CA 1.745 58.199 56.400 0.091 0.000 0.812 322 E CB -0.857 28.927 29.700 0.141 0.000 0.743 322 E HN 0.177 nan 8.360 nan 0.000 0.453 323 P HA -0.130 nan 4.420 nan 0.000 0.221 323 P C 0.403 177.506 177.300 -0.328 0.000 1.145 323 P CA 1.173 64.112 63.100 -0.270 0.000 0.795 323 P CB -0.100 31.294 31.700 -0.511 0.000 0.775 324 F N -3.798 116.232 119.950 0.133 0.000 2.754 324 F HA 0.115 4.642 4.527 -0.000 0.000 0.297 324 F C 2.172 178.079 175.800 0.179 0.000 1.122 324 F CA 0.169 58.255 58.000 0.143 0.000 1.400 324 F CB -0.772 38.315 39.000 0.145 0.000 1.117 324 F HN -0.093 nan 8.300 nan 0.000 0.587 325 Y N 1.566 121.953 120.300 0.145 0.000 2.343 325 Y HA 0.240 4.790 4.550 -0.000 0.000 0.294 325 Y C 1.101 176.869 175.900 -0.220 0.000 1.122 325 Y CA -0.424 57.683 58.100 0.011 0.000 1.173 325 Y CB 0.044 38.352 38.460 -0.253 0.000 1.077 325 Y HN -0.057 nan 8.280 nan 0.000 0.542 326 I N 1.738 122.256 120.570 -0.087 0.000 2.696 326 I HA 0.260 4.430 4.170 -0.000 0.000 0.284 326 I C -2.177 173.805 176.117 -0.226 0.000 1.129 326 I CA -2.168 59.069 61.300 -0.105 0.000 1.410 326 I CB 0.678 38.720 38.000 0.069 0.000 1.399 326 I HN 0.049 nan 8.210 nan 0.000 0.579 327 P HA 0.097 nan 4.420 nan 0.000 0.237 327 P C -0.971 176.248 177.300 -0.135 0.000 1.788 327 P CA -0.144 62.813 63.100 -0.238 0.000 1.061 327 P CB -0.445 31.093 31.700 -0.270 0.000 1.967 328 D N 1.255 121.605 120.400 -0.083 0.000 2.414 328 D HA -0.012 4.628 4.640 -0.000 0.000 0.259 328 D C 1.514 177.767 176.300 -0.079 0.000 1.269 328 D CA -0.550 53.417 54.000 -0.055 0.000 1.028 328 D CB 0.713 41.514 40.800 0.002 0.000 1.093 328 D HN 0.132 nan 8.370 nan 0.000 0.545 329 K N -0.984 119.314 120.400 -0.170 0.000 2.211 329 K HA -0.109 4.210 4.320 -0.000 0.000 0.203 329 K C 1.819 178.249 176.600 -0.284 0.000 1.050 329 K CA 0.810 56.925 56.287 -0.287 0.000 0.945 329 K CB -0.450 31.768 32.500 -0.468 0.000 0.732 329 K HN 0.538 nan 8.250 nan 0.000 0.451 330 W N 2.051 123.364 121.300 0.021 0.000 2.418 330 W HA 0.082 4.742 4.660 -0.000 0.000 0.292 330 W C 2.163 178.731 176.519 0.082 0.000 1.213 330 W CA 0.371 57.753 57.345 0.063 0.000 1.283 330 W CB 0.120 29.597 29.460 0.028 0.000 1.119 330 W HN -0.039 nan 8.180 nan 0.000 0.542 331 K N -0.515 120.010 120.400 0.209 0.000 2.057 331 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 331 K C 1.896 178.521 176.600 0.041 0.000 1.050 331 K CA 1.615 57.962 56.287 0.099 0.000 0.935 331 K CB -0.704 31.801 32.500 0.008 0.000 0.715 331 K HN 0.155 nan 8.250 nan 0.000 0.439 332 C N 0.027 119.329 119.300 0.004 0.000 2.446 332 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 332 C C 2.523 177.520 174.990 0.010 0.000 1.275 332 C CA 0.262 59.261 59.018 -0.031 0.000 1.727 332 C CB -0.800 26.901 27.740 -0.066 0.000 2.010 332 C HN 0.471 nan 8.230 nan 0.000 0.486 333 Y N 2.192 122.463 120.300 -0.050 0.000 2.181 333 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 333 Y C 2.117 178.037 175.900 0.033 0.000 1.146 333 Y CA 2.292 60.380 58.100 -0.020 0.000 1.164 333 Y CB -0.585 37.859 38.460 -0.027 0.000 0.982 333 Y HN 0.345 nan 8.280 nan 0.000 0.515 334 D N -0.198 120.247 120.400 0.076 0.000 2.117 334 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 334 D C 2.212 178.457 176.300 -0.092 0.000 0.987 334 D CA 1.467 55.462 54.000 -0.008 0.000 0.829 334 D CB -0.349 40.522 40.800 0.118 0.000 0.961 334 D HN 0.448 nan 8.370 nan 0.000 0.460 335 A N 0.041 122.822 122.820 -0.065 0.000 1.902 335 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 335 A C 2.110 179.628 177.584 -0.110 0.000 1.181 335 A CA 1.301 53.294 52.037 -0.073 0.000 0.623 335 A CB -0.893 18.064 19.000 -0.070 0.000 0.818 335 A HN 0.375 nan 8.150 nan 0.000 0.443 336 L N -0.020 121.110 121.223 -0.154 0.000 2.046 336 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 336 L C 2.413 179.160 176.870 -0.204 0.000 1.077 336 L CA 2.352 57.090 54.840 -0.170 0.000 0.747 336 L CB -0.765 41.187 42.059 -0.179 0.000 0.896 336 L HN 0.482 nan 8.230 nan 0.000 0.432 337 R N -0.299 120.002 120.500 -0.332 0.000 2.083 337 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 337 R C 2.304 178.529 176.300 -0.125 0.000 1.137 337 R CA 2.024 57.952 56.100 -0.287 0.000 0.951 337 R CB -0.143 29.921 30.300 -0.394 0.000 0.851 337 R HN 0.388 nan 8.270 nan 0.000 0.434 338 K N -0.014 120.332 120.400 -0.090 0.000 2.057 338 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 338 K C 2.164 178.778 176.600 0.023 0.000 1.049 338 K CA 1.777 58.053 56.287 -0.019 0.000 0.931 338 K CB -0.168 32.330 32.500 -0.002 0.000 0.714 338 K HN 0.242 nan 8.250 nan 0.000 0.440 339 M N 0.717 120.308 119.600 -0.014 0.000 2.117 339 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 339 M C 1.699 178.006 176.300 0.012 0.000 1.065 339 M CA 1.347 56.641 55.300 -0.010 0.000 1.114 339 M CB 0.083 32.642 32.600 -0.068 0.000 1.361 339 M HN 0.046 nan 8.290 nan 0.000 0.408 340 I N 0.986 121.544 120.570 -0.020 0.000 2.335 340 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 340 I C 1.521 177.649 176.117 0.018 0.000 1.129 340 I CA 1.407 62.701 61.300 -0.010 0.000 1.402 340 I CB -1.618 36.360 38.000 -0.037 0.000 1.069 340 I HN 0.384 nan 8.210 nan 0.000 0.424 341 N N -0.647 118.068 118.700 0.024 0.000 2.336 341 N HA -0.056 4.684 4.740 -0.000 0.000 0.189 341 N C 0.717 176.254 175.510 0.046 0.000 1.113 341 N CA -0.056 53.007 53.050 0.023 0.000 0.858 341 N CB -0.024 38.462 38.487 -0.001 0.000 0.970 341 N HN 0.312 nan 8.380 nan 0.000 0.471 342 Y N 0.000 120.277 120.300 -0.039 0.000 2.660 342 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 342 Y CA 0.000 58.078 58.100 -0.036 0.000 1.940 342 Y CB 0.000 38.436 38.460 -0.040 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758