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 2brl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LXXXXXXXXX XXXXXMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVXXX DATA SEQUENCE XXGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 2 M N 3.126 122.705 119.600 -0.035 0.000 2.185 2 M HA 0.295 4.774 4.480 -0.002 0.000 0.357 2 M C 1.858 178.072 176.300 -0.142 0.000 1.260 2 M CA -0.011 55.258 55.300 -0.052 0.000 1.124 2 M CB 0.805 33.393 32.600 -0.019 0.000 1.600 2 M HN 1.057 nan 8.290 nan 0.000 0.467 3 S N 3.050 118.612 115.700 -0.231 0.000 2.420 3 S HA -0.125 4.344 4.470 -0.002 0.000 0.237 3 S C 0.136 174.398 174.600 -0.562 0.000 1.023 3 S CA 1.109 59.070 58.200 -0.399 0.000 0.991 3 S CB -0.180 62.722 63.200 -0.496 0.000 0.792 3 S HN 0.669 nan 8.310 nan 0.000 0.488 4 Y N -1.003 119.151 120.300 -0.244 0.000 2.609 4 Y HA 0.543 5.092 4.550 -0.001 0.000 0.336 4 Y C -0.234 175.395 175.900 -0.451 0.000 1.129 4 Y CA -1.038 56.806 58.100 -0.427 0.000 1.040 4 Y CB 1.946 40.079 38.460 -0.546 0.000 1.310 4 Y HN -0.148 nan 8.280 nan 0.000 0.460 5 T N 1.201 115.484 114.554 -0.451 0.000 2.893 5 T HA 0.463 4.812 4.350 -0.002 0.000 0.293 5 T C -1.577 172.748 174.700 -0.624 0.000 1.027 5 T CA -0.792 61.087 62.100 -0.368 0.000 0.988 5 T CB 0.813 69.602 68.868 -0.131 0.000 1.043 5 T HN 0.451 nan 8.240 nan 0.000 0.461 6 W N 0.907 122.259 121.300 0.087 0.000 2.761 6 W HA 0.425 5.085 4.660 -0.000 0.000 0.340 6 W C 1.416 177.962 176.519 0.046 0.000 1.072 6 W CA -0.891 56.490 57.345 0.060 0.000 1.215 6 W CB 1.133 30.611 29.460 0.030 0.000 1.420 6 W HN 0.773 nan 8.180 nan 0.000 0.519 7 T N -2.463 112.253 114.554 0.270 0.000 3.010 7 T HA 0.356 4.705 4.350 -0.002 0.000 0.252 7 T C 1.359 176.139 174.700 0.134 0.000 1.047 7 T CA 1.124 63.316 62.100 0.154 0.000 1.140 7 T CB 0.031 68.971 68.868 0.119 0.000 0.885 7 T HN 1.010 nan 8.240 nan 0.000 0.464 8 G N 1.192 110.082 108.800 0.150 0.000 3.006 8 G HA2 0.200 4.159 3.960 -0.002 0.000 0.195 8 G HA3 0.200 4.159 3.960 -0.002 0.000 0.195 8 G C 0.354 175.294 174.900 0.066 0.000 1.034 8 G CA -0.126 45.028 45.100 0.091 0.000 0.807 8 G HN 0.912 nan 8.290 nan 0.000 0.469 9 A N 1.348 124.218 122.820 0.083 0.000 2.498 9 A HA 0.646 4.965 4.320 -0.002 0.000 0.239 9 A C 0.715 178.327 177.584 0.046 0.000 1.068 9 A CA 0.198 52.271 52.037 0.060 0.000 0.766 9 A CB 0.101 19.141 19.000 0.067 0.000 1.003 9 A HN 0.765 nan 8.150 nan 0.000 0.497 10 L N 1.665 122.898 121.223 0.017 0.000 2.439 10 L HA 0.307 4.646 4.340 -0.002 0.000 0.261 10 L C 0.015 176.883 176.870 -0.003 0.000 1.153 10 L CA -0.345 54.487 54.840 -0.013 0.000 0.808 10 L CB 0.620 42.670 42.059 -0.016 0.000 1.126 10 L HN 0.552 nan 8.230 nan 0.000 0.460 11 I N 1.400 121.949 120.570 -0.034 0.000 2.322 11 I HA 0.109 4.278 4.170 -0.002 0.000 0.292 11 I C 0.552 176.668 176.117 -0.002 0.000 1.060 11 I CA -0.021 61.272 61.300 -0.012 0.000 1.309 11 I CB 0.873 38.847 38.000 -0.043 0.000 1.415 11 I HN 0.662 nan 8.210 nan 0.000 0.492 12 T N 4.656 119.218 114.554 0.015 0.000 2.945 12 T HA 0.632 4.981 4.350 -0.002 0.000 0.286 12 T C -2.545 172.173 174.700 0.030 0.000 1.025 12 T CA -2.069 60.042 62.100 0.019 0.000 1.039 12 T CB 1.899 70.778 68.868 0.018 0.000 1.068 12 T HN 0.219 nan 8.240 nan 0.000 0.497 13 P HA 0.302 nan 4.420 nan 0.000 0.278 13 P C 0.729 178.054 177.300 0.043 0.000 1.258 13 P CA -0.794 62.331 63.100 0.042 0.000 0.811 13 P CB 0.648 32.372 31.700 0.041 0.000 1.063 14 C N -1.311 118.020 119.300 0.051 0.000 3.065 14 C HA 0.789 5.248 4.460 -0.002 0.000 0.285 14 C C 0.820 175.835 174.990 0.042 0.000 1.257 14 C CA 0.192 59.239 59.018 0.049 0.000 1.691 14 C CB -0.878 26.901 27.740 0.064 0.000 2.089 14 C HN 0.660 nan 8.230 nan 0.000 0.630 15 A N 0.460 123.306 122.820 0.044 0.000 2.535 15 A HA 0.841 5.160 4.320 -0.002 0.000 0.296 15 A C -0.572 177.038 177.584 0.044 0.000 1.248 15 A CA 0.061 52.123 52.037 0.041 0.000 0.686 15 A CB -0.072 18.953 19.000 0.042 0.000 1.315 15 A HN 1.190 nan 8.150 nan 0.000 0.460 16 A N 0.631 123.478 122.820 0.044 0.000 2.444 16 A HA 0.509 4.828 4.320 -0.002 0.000 0.287 16 A C 0.170 177.794 177.584 0.066 0.000 1.195 16 A CA 0.096 52.162 52.037 0.049 0.000 0.858 16 A CB -0.689 18.338 19.000 0.044 0.000 1.117 16 A HN 0.643 nan 8.150 nan 0.000 0.521 17 E N 1.144 121.387 120.200 0.071 0.000 2.322 17 E HA 0.609 4.958 4.350 -0.002 0.000 0.257 17 E C 0.293 176.963 176.600 0.117 0.000 1.155 17 E CA 0.202 56.658 56.400 0.094 0.000 0.936 17 E CB 0.818 30.569 29.700 0.085 0.000 1.130 17 E HN 0.779 nan 8.360 nan 0.000 0.465 18 E N 0.010 120.311 120.200 0.169 0.000 2.349 18 E HA 0.199 4.548 4.350 -0.002 0.000 0.290 18 E C -0.362 176.423 176.600 0.309 0.000 0.901 18 E CA -0.238 56.286 56.400 0.206 0.000 0.800 18 E CB 1.114 30.936 29.700 0.203 0.000 1.303 18 E HN 0.371 nan 8.360 nan 0.000 0.397 19 S N 0.016 115.866 115.700 0.251 0.000 2.577 19 S HA 0.522 4.991 4.470 -0.002 0.000 0.219 19 S C 0.722 175.534 174.600 0.353 0.000 0.962 19 S CA 1.318 59.693 58.200 0.292 0.000 0.921 19 S CB -0.523 62.798 63.200 0.201 0.000 0.789 19 S HN 1.570 nan 8.310 nan 0.000 0.497 20 K N -1.196 119.397 120.400 0.321 0.000 2.614 20 K HA 0.785 5.104 4.320 -0.002 0.000 0.293 20 K C -0.432 176.166 176.600 -0.003 0.000 1.045 20 K CA -0.207 56.231 56.287 0.252 0.000 0.880 20 K CB -0.205 32.392 32.500 0.161 0.000 1.552 20 K HN 0.885 nan 8.250 nan 0.000 0.404 37 V N 1.186 121.254 119.914 0.256 0.000 2.461 37 V HA 0.641 4.760 4.120 -0.002 0.000 0.275 37 V C -1.033 175.332 176.094 0.451 0.000 1.047 37 V CA -0.266 62.225 62.300 0.319 0.000 0.955 37 V CB 0.107 32.113 31.823 0.304 0.000 0.988 37 V HN 0.684 nan 8.190 nan 0.000 0.471 38 Y N 3.497 123.948 120.300 0.253 0.000 2.686 38 Y HA 0.999 5.550 4.550 0.001 0.000 0.330 38 Y C -0.124 175.841 175.900 0.109 0.000 1.082 38 Y CA -0.932 57.328 58.100 0.266 0.000 1.158 38 Y CB 1.603 40.169 38.460 0.178 0.000 1.333 38 Y HN 0.922 nan 8.280 nan 0.000 0.519 39 A N 0.848 123.743 122.820 0.125 0.000 2.401 39 A HA 0.633 4.952 4.320 -0.002 0.000 0.310 39 A C -0.380 177.274 177.584 0.117 0.000 1.075 39 A CA -0.505 51.421 52.037 -0.184 0.000 0.746 39 A CB 0.732 19.530 19.000 -0.337 0.000 1.277 39 A HN 0.961 nan 8.150 nan 0.000 0.425 40 T N 0.018 114.607 114.554 0.059 0.000 2.898 40 T HA 0.565 4.914 4.350 -0.002 0.000 0.301 40 T C 0.396 175.159 174.700 0.105 0.000 1.049 40 T CA 0.437 62.638 62.100 0.169 0.000 1.095 40 T CB 0.719 69.698 68.868 0.184 0.000 0.976 40 T HN 1.556 nan 8.240 nan 0.000 0.539 41 T N -2.076 112.545 114.554 0.112 0.000 2.812 41 T HA 0.472 4.821 4.350 -0.002 0.000 0.294 41 T C 1.332 176.067 174.700 0.060 0.000 1.159 41 T CA -0.305 61.844 62.100 0.082 0.000 1.008 41 T CB 1.230 70.151 68.868 0.088 0.000 1.289 41 T HN 0.592 nan 8.240 nan 0.000 0.514 42 S N 0.382 116.109 115.700 0.046 0.000 2.419 42 S HA -0.159 4.310 4.470 -0.002 0.000 0.235 42 S C 1.868 176.474 174.600 0.010 0.000 1.019 42 S CA 0.720 58.934 58.200 0.024 0.000 0.982 42 S CB -0.677 62.538 63.200 0.025 0.000 0.789 42 S HN 0.737 nan 8.310 nan 0.000 0.490 43 R N 1.725 122.239 120.500 0.023 0.000 2.127 43 R HA -0.067 4.271 4.340 -0.002 0.000 0.238 43 R C 2.269 178.569 176.300 -0.001 0.000 1.134 43 R CA 1.605 57.712 56.100 0.012 0.000 0.975 43 R CB -0.546 29.769 30.300 0.026 0.000 0.865 43 R HN 0.706 nan 8.270 nan 0.000 0.447 44 S N -0.663 115.043 115.700 0.010 0.000 2.556 44 S HA 0.235 4.704 4.470 -0.002 0.000 0.216 44 S C 1.789 176.372 174.600 -0.028 0.000 0.970 44 S CA 0.177 58.377 58.200 -0.000 0.000 0.912 44 S CB 0.832 64.052 63.200 0.032 0.000 0.790 44 S HN 0.286 nan 8.310 nan 0.000 0.504 45 A N 2.116 124.909 122.820 -0.045 0.000 1.972 45 A HA 0.186 4.505 4.320 -0.002 0.000 0.219 45 A C 2.256 179.740 177.584 -0.166 0.000 1.169 45 A CA 1.454 53.437 52.037 -0.089 0.000 0.635 45 A CB -1.605 17.340 19.000 -0.092 0.000 0.810 45 A HN 0.625 nan 8.150 nan 0.000 0.446 46 G N -0.032 108.672 108.800 -0.160 0.000 2.442 46 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.219 46 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.219 46 G C 1.525 176.328 174.900 -0.162 0.000 1.141 46 G CA 1.096 46.076 45.100 -0.199 0.000 0.763 46 G HN 0.460 nan 8.290 nan 0.000 0.554 47 L N -0.436 120.728 121.223 -0.099 0.000 2.046 47 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 47 L C 2.907 179.741 176.870 -0.060 0.000 1.077 47 L CA 1.163 55.965 54.840 -0.065 0.000 0.747 47 L CB -0.315 41.721 42.059 -0.038 0.000 0.896 47 L HN 0.115 nan 8.230 nan 0.000 0.432 48 R N 0.347 120.807 120.500 -0.068 0.000 2.081 48 R HA -0.166 4.173 4.340 -0.002 0.000 0.235 48 R C 2.287 178.529 176.300 -0.097 0.000 1.131 48 R CA 1.565 57.634 56.100 -0.051 0.000 0.960 48 R CB -0.348 29.930 30.300 -0.037 0.000 0.856 48 R HN 0.380 nan 8.270 nan 0.000 0.436 49 Q N -0.186 119.473 119.800 -0.236 0.000 2.135 49 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 49 Q C 1.834 177.738 176.000 -0.159 0.000 0.981 49 Q CA 1.356 56.922 55.803 -0.396 0.000 0.856 49 Q CB -0.132 28.065 28.738 -0.903 0.000 0.902 49 Q HN 0.075 nan 8.270 nan 0.000 0.425 50 K N 1.509 121.845 120.400 -0.108 0.000 2.026 50 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 50 K C 1.885 178.545 176.600 0.099 0.000 1.048 50 K CA 1.460 57.749 56.287 0.003 0.000 0.929 50 K CB -0.117 32.376 32.500 -0.013 0.000 0.713 50 K HN 0.034 nan 8.250 nan 0.000 0.439 51 K N 0.606 121.059 120.400 0.089 0.000 2.057 51 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 51 K C 1.779 178.557 176.600 0.298 0.000 1.050 51 K CA 1.413 57.792 56.287 0.154 0.000 0.935 51 K CB 0.031 32.594 32.500 0.104 0.000 0.715 51 K HN 0.102 nan 8.250 nan 0.000 0.439 52 V N -1.030 119.027 119.914 0.240 0.000 3.573 52 V HA 0.068 4.187 4.120 -0.002 0.000 0.270 52 V C 0.148 176.353 176.094 0.185 0.000 1.221 52 V CA 0.419 62.884 62.300 0.274 0.000 1.163 52 V CB -0.230 31.694 31.823 0.168 0.000 0.847 52 V HN 0.040 nan 8.190 nan 0.000 0.468 53 T N 4.353 119.072 114.554 0.275 0.000 2.738 53 T HA 0.706 5.055 4.350 -0.002 0.000 0.298 53 T C -0.726 174.149 174.700 0.292 0.000 0.962 53 T CA -0.018 62.236 62.100 0.258 0.000 0.972 53 T CB 0.227 69.343 68.868 0.412 0.000 0.928 53 T HN 0.663 nan 8.240 nan 0.000 0.474 54 F N -0.170 119.887 119.950 0.180 0.000 2.807 54 F HA 0.620 5.146 4.527 -0.002 0.000 0.316 54 F C -1.441 174.406 175.800 0.078 0.000 1.162 54 F CA -1.702 56.365 58.000 0.112 0.000 0.910 54 F CB 0.747 39.802 39.000 0.092 0.000 1.314 54 F HN 0.246 nan 8.300 nan 0.000 0.454 55 D N 0.960 121.559 120.400 0.332 0.000 2.225 55 D HA 0.474 5.112 4.640 -0.002 0.000 0.248 55 D C -0.765 175.695 176.300 0.267 0.000 1.096 55 D CA -0.114 54.002 54.000 0.194 0.000 0.863 55 D CB 0.946 41.822 40.800 0.127 0.000 1.156 55 D HN 0.567 nan 8.370 nan 0.000 0.450 56 R N 2.033 122.637 120.500 0.174 0.000 2.404 56 R HA 0.583 4.922 4.340 -0.002 0.000 0.291 56 R C -0.744 175.607 176.300 0.085 0.000 1.025 56 R CA -0.812 55.388 56.100 0.166 0.000 0.991 56 R CB 0.999 31.370 30.300 0.118 0.000 1.053 56 R HN 0.509 nan 8.270 nan 0.000 0.479 57 L N 0.649 121.913 121.223 0.069 0.000 2.362 57 L HA 0.564 4.903 4.340 -0.002 0.000 0.275 57 L C -1.078 175.805 176.870 0.022 0.000 0.998 57 L CA -0.205 54.655 54.840 0.033 0.000 0.820 57 L CB 1.854 43.927 42.059 0.023 0.000 1.270 57 L HN 0.639 nan 8.230 nan 0.000 0.415 58 Q N 3.624 123.427 119.800 0.005 0.000 2.285 58 Q HA 0.676 5.015 4.340 -0.002 0.000 0.269 58 Q C -2.106 173.882 176.000 -0.020 0.000 1.030 58 Q CA -0.773 55.029 55.803 -0.003 0.000 0.788 58 Q CB 2.485 31.212 28.738 -0.017 0.000 1.266 58 Q HN 0.693 nan 8.270 nan 0.000 0.438 59 V N 5.580 125.487 119.914 -0.011 0.000 2.409 59 V HA 0.395 4.514 4.120 -0.002 0.000 0.290 59 V C -0.195 175.912 176.094 0.021 0.000 1.017 59 V CA -0.630 61.661 62.300 -0.016 0.000 0.841 59 V CB 1.208 33.020 31.823 -0.018 0.000 1.003 59 V HN 0.777 nan 8.190 nan 0.000 0.426 60 L N 4.563 125.755 121.223 -0.051 0.000 2.421 60 L HA 0.689 5.028 4.340 -0.002 0.000 0.263 60 L C 0.066 176.961 176.870 0.042 0.000 1.122 60 L CA -0.242 54.537 54.840 -0.101 0.000 0.804 60 L CB 1.239 43.051 42.059 -0.413 0.000 1.150 60 L HN 0.816 nan 8.230 nan 0.000 0.457 61 D N -2.079 118.405 120.400 0.140 0.000 2.798 61 D HA 0.167 4.806 4.640 -0.002 0.000 0.308 61 D C -0.132 176.229 176.300 0.103 0.000 1.187 61 D CA -0.564 53.505 54.000 0.115 0.000 1.033 61 D CB 0.563 41.449 40.800 0.144 0.000 1.445 61 D HN 0.272 nan 8.370 nan 0.000 0.550 62 D N -1.471 118.928 120.400 -0.001 0.000 2.234 62 D HA -0.087 4.552 4.640 -0.002 0.000 0.205 62 D C 1.547 177.836 176.300 -0.018 0.000 0.962 62 D CA 0.822 54.799 54.000 -0.039 0.000 0.855 62 D CB -0.051 40.683 40.800 -0.110 0.000 0.951 62 D HN 0.362 nan 8.370 nan 0.000 0.500 63 H N 0.351 119.484 119.070 0.105 0.000 2.253 63 H HA -0.182 4.373 4.556 -0.002 0.000 0.296 63 H C 1.995 177.351 175.328 0.048 0.000 1.074 63 H CA 1.196 57.297 56.048 0.088 0.000 1.263 63 H CB -1.051 28.792 29.762 0.135 0.000 1.363 63 H HN 0.260 nan 8.280 nan 0.000 0.489 64 Y N 1.803 122.126 120.300 0.037 0.000 2.062 64 Y HA -0.361 4.188 4.550 -0.002 0.000 0.273 64 Y C 2.882 178.733 175.900 -0.082 0.000 1.206 64 Y CA 2.289 60.289 58.100 -0.168 0.000 1.125 64 Y CB -0.164 38.095 38.460 -0.335 0.000 0.951 64 Y HN 0.041 nan 8.280 nan 0.000 0.501 65 R N -0.175 120.430 120.500 0.175 0.000 2.081 65 R HA -0.167 4.172 4.340 -0.002 0.000 0.235 65 R C 1.815 178.114 176.300 -0.002 0.000 1.131 65 R CA 1.527 57.679 56.100 0.087 0.000 0.960 65 R CB -0.340 30.018 30.300 0.097 0.000 0.856 65 R HN 0.440 nan 8.270 nan 0.000 0.436 66 D N -0.052 120.356 120.400 0.014 0.000 2.144 66 D HA -0.106 4.533 4.640 -0.002 0.000 0.200 66 D C 1.948 178.235 176.300 -0.020 0.000 0.978 66 D CA 0.939 54.945 54.000 0.010 0.000 0.833 66 D CB -0.118 40.711 40.800 0.047 0.000 0.961 66 D HN 0.007 nan 8.370 nan 0.000 0.470 67 V N 1.132 121.010 119.914 -0.059 0.000 2.307 67 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 67 V C 2.479 178.505 176.094 -0.113 0.000 1.045 67 V CA 1.013 63.257 62.300 -0.093 0.000 1.024 67 V CB -0.465 31.261 31.823 -0.162 0.000 0.651 67 V HN 0.133 nan 8.190 nan 0.000 0.449 68 L N 0.306 121.404 121.223 -0.208 0.000 2.042 68 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 68 L C 2.371 179.189 176.870 -0.086 0.000 1.076 68 L CA 2.076 56.803 54.840 -0.189 0.000 0.749 68 L CB -0.769 41.136 42.059 -0.257 0.000 0.893 68 L HN 0.203 nan 8.230 nan 0.000 0.432 69 K N -0.469 119.897 120.400 -0.058 0.000 2.063 69 K HA -0.219 4.100 4.320 -0.002 0.000 0.208 69 K C 1.986 178.574 176.600 -0.019 0.000 1.048 69 K CA 2.113 58.383 56.287 -0.028 0.000 0.928 69 K CB -0.152 32.340 32.500 -0.013 0.000 0.713 69 K HN 0.500 nan 8.250 nan 0.000 0.442 70 E N 0.110 120.302 120.200 -0.014 0.000 2.106 70 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 70 E C 1.984 178.584 176.600 0.002 0.000 0.984 70 E CA 1.228 57.629 56.400 0.001 0.000 0.806 70 E CB -0.024 29.686 29.700 0.017 0.000 0.750 70 E HN 0.297 nan 8.360 nan 0.000 0.458 71 M N 0.575 120.173 119.600 -0.003 0.000 2.086 71 M HA -0.162 4.317 4.480 -0.002 0.000 0.261 71 M C 2.113 178.394 176.300 -0.032 0.000 1.067 71 M CA 1.466 56.758 55.300 -0.014 0.000 1.116 71 M CB -0.174 32.417 32.600 -0.014 0.000 1.348 71 M HN -0.068 nan 8.290 nan 0.000 0.407 72 K N 0.421 120.801 120.400 -0.033 0.000 2.097 72 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 72 K C 2.095 178.683 176.600 -0.019 0.000 1.049 72 K CA 1.451 57.722 56.287 -0.027 0.000 0.933 72 K CB -0.283 32.201 32.500 -0.026 0.000 0.717 72 K HN 0.316 nan 8.250 nan 0.000 0.442 73 A N 1.657 124.467 122.820 -0.015 0.000 1.930 73 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 73 A C 1.860 179.435 177.584 -0.015 0.000 1.175 73 A CA 1.374 53.404 52.037 -0.011 0.000 0.627 73 A CB -0.176 18.820 19.000 -0.007 0.000 0.815 73 A HN 0.173 nan 8.150 nan 0.000 0.443 74 K N -0.215 120.173 120.400 -0.021 0.000 2.025 74 K HA 0.029 4.348 4.320 -0.002 0.000 0.207 74 K C 2.240 178.819 176.600 -0.035 0.000 1.049 74 K CA 1.100 57.369 56.287 -0.031 0.000 0.933 74 K CB -0.310 32.164 32.500 -0.043 0.000 0.714 74 K HN 0.392 nan 8.250 nan 0.000 0.438 75 A N 1.232 124.031 122.820 -0.034 0.000 2.019 75 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 75 A C 2.093 179.670 177.584 -0.013 0.000 1.164 75 A CA 1.929 53.951 52.037 -0.025 0.000 0.644 75 A CB -0.661 18.332 19.000 -0.012 0.000 0.805 75 A HN 0.376 nan 8.150 nan 0.000 0.449 76 S N 0.035 115.728 115.700 -0.011 0.000 2.474 76 S HA -0.126 4.343 4.470 -0.002 0.000 0.235 76 S C 1.725 176.320 174.600 -0.009 0.000 0.997 76 S CA 1.816 60.013 58.200 -0.006 0.000 0.949 76 S CB -1.016 62.181 63.200 -0.006 0.000 0.766 76 S HN 0.793 nan 8.310 nan 0.000 0.517 77 T N -0.708 113.836 114.554 -0.016 0.000 3.129 77 T HA 0.319 4.668 4.350 -0.002 0.000 0.251 77 T C 0.347 175.034 174.700 -0.022 0.000 1.117 77 T CA -0.189 61.900 62.100 -0.018 0.000 1.034 77 T CB -0.290 68.565 68.868 -0.021 0.000 0.968 77 T HN 0.151 nan 8.240 nan 0.000 0.526 78 V N 1.741 121.642 119.914 -0.023 0.000 2.439 78 V HA 0.452 4.571 4.120 -0.002 0.000 0.282 78 V C 0.018 176.101 176.094 -0.018 0.000 1.039 78 V CA -0.957 61.326 62.300 -0.028 0.000 0.913 78 V CB 1.413 33.213 31.823 -0.038 0.000 0.983 78 V HN 0.362 nan 8.190 nan 0.000 0.460 79 K N 3.469 123.857 120.400 -0.020 0.000 2.244 79 K HA 0.808 5.127 4.320 -0.002 0.000 0.260 79 K C -0.709 175.881 176.600 -0.016 0.000 0.951 79 K CA -0.374 55.906 56.287 -0.013 0.000 0.826 79 K CB 1.614 34.108 32.500 -0.010 0.000 1.108 79 K HN 0.842 nan 8.250 nan 0.000 0.433 80 A N 3.638 126.452 122.820 -0.010 0.000 2.449 80 A HA 0.509 4.828 4.320 -0.002 0.000 0.302 80 A C -1.449 176.136 177.584 0.001 0.000 1.048 80 A CA -0.962 51.067 52.037 -0.012 0.000 0.708 80 A CB 1.135 20.120 19.000 -0.025 0.000 1.274 80 A HN 0.838 nan 8.150 nan 0.000 0.410 81 K N 1.648 122.050 120.400 0.002 0.000 2.185 81 K HA 0.796 5.115 4.320 -0.002 0.000 0.240 81 K C -1.130 175.475 176.600 0.009 0.000 0.983 81 K CA -0.721 55.569 56.287 0.005 0.000 0.873 81 K CB 1.181 33.679 32.500 -0.004 0.000 1.118 81 K HN 0.514 nan 8.250 nan 0.000 0.441 82 L N 2.353 123.578 121.223 0.003 0.000 2.367 82 L HA 0.131 4.470 4.340 -0.002 0.000 0.275 82 L C -0.223 176.606 176.870 -0.068 0.000 1.129 82 L CA -0.904 53.922 54.840 -0.025 0.000 0.839 82 L CB 0.412 42.450 42.059 -0.035 0.000 1.133 82 L HN 0.515 nan 8.230 nan 0.000 0.453 83 L N 2.821 123.988 121.223 -0.093 0.000 2.426 83 L HA 0.110 4.449 4.340 -0.002 0.000 0.271 83 L C 0.723 177.463 176.870 -0.216 0.000 1.169 83 L CA 0.540 55.296 54.840 -0.141 0.000 0.836 83 L CB 1.188 43.152 42.059 -0.158 0.000 1.112 83 L HN 0.741 nan 8.230 nan 0.000 0.465 84 S N 1.682 117.264 115.700 -0.197 0.000 2.600 84 S HA 0.182 4.651 4.470 -0.002 0.000 0.265 84 S C 1.387 175.815 174.600 -0.286 0.000 1.325 84 S CA -0.671 57.391 58.200 -0.229 0.000 1.002 84 S CB 0.719 63.826 63.200 -0.155 0.000 0.921 84 S HN 0.337 nan 8.310 nan 0.000 0.554 85 V N 1.612 121.320 119.914 -0.343 0.000 2.324 85 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 85 V C 2.645 178.589 176.094 -0.251 0.000 1.060 85 V CA 2.493 64.567 62.300 -0.376 0.000 1.042 85 V CB -1.400 30.090 31.823 -0.555 0.000 0.650 85 V HN 0.865 nan 8.190 nan 0.000 0.450 86 E N 0.098 120.184 120.200 -0.190 0.000 2.051 86 E HA -0.204 4.145 4.350 -0.002 0.000 0.192 86 E C 2.230 178.738 176.600 -0.153 0.000 0.991 86 E CA 1.527 57.841 56.400 -0.143 0.000 0.799 86 E CB -0.288 29.348 29.700 -0.106 0.000 0.748 86 E HN 0.679 nan 8.360 nan 0.000 0.449 87 E N 0.122 120.221 120.200 -0.168 0.000 2.051 87 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 87 E C 2.056 178.520 176.600 -0.228 0.000 0.991 87 E CA 1.043 57.330 56.400 -0.189 0.000 0.799 87 E CB -0.198 29.388 29.700 -0.191 0.000 0.748 87 E HN 0.280 nan 8.360 nan 0.000 0.449 88 A N 0.622 123.304 122.820 -0.230 0.000 1.933 88 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 88 A C 2.388 179.869 177.584 -0.171 0.000 1.175 88 A CA 1.194 53.099 52.037 -0.220 0.000 0.628 88 A CB -0.825 18.054 19.000 -0.201 0.000 0.814 88 A HN 0.375 nan 8.150 nan 0.000 0.444 89 C N -0.766 118.440 119.300 -0.157 0.000 2.425 89 C HA -0.059 4.400 4.460 -0.002 0.000 0.277 89 C C 2.642 177.563 174.990 -0.115 0.000 1.280 89 C CA 1.369 60.315 59.018 -0.119 0.000 1.744 89 C CB -1.005 26.665 27.740 -0.117 0.000 1.989 89 C HN 0.613 nan 8.230 nan 0.000 0.491 90 K N 0.330 120.648 120.400 -0.137 0.000 2.296 90 K HA 0.083 4.402 4.320 -0.002 0.000 0.200 90 K C 1.256 177.768 176.600 -0.147 0.000 1.048 90 K CA 0.830 57.039 56.287 -0.129 0.000 0.966 90 K CB -0.040 32.384 32.500 -0.126 0.000 0.754 90 K HN 0.486 nan 8.250 nan 0.000 0.466 91 L N 0.765 121.877 121.223 -0.185 0.000 2.628 91 L HA 0.080 4.419 4.340 -0.002 0.000 0.229 91 L C 0.181 176.970 176.870 -0.136 0.000 1.137 91 L CA -0.122 54.599 54.840 -0.198 0.000 0.909 91 L CB 0.164 42.011 42.059 -0.354 0.000 1.137 91 L HN -0.074 nan 8.230 nan 0.000 0.470 92 T N 2.306 116.794 114.554 -0.110 0.000 2.853 92 T HA 0.149 4.498 4.350 -0.002 0.000 0.298 92 T C -2.217 172.428 174.700 -0.093 0.000 0.978 92 T CA -0.837 61.218 62.100 -0.074 0.000 1.152 92 T CB 0.528 69.370 68.868 -0.044 0.000 0.914 92 T HN -0.080 nan 8.240 nan 0.000 0.539 93 P HA 0.110 nan 4.420 nan 0.000 0.265 93 P C -1.701 175.490 177.300 -0.182 0.000 1.193 93 P CA -1.397 61.622 63.100 -0.135 0.000 0.765 93 P CB 0.151 31.792 31.700 -0.099 0.000 0.823 94 P HA -0.149 nan 4.420 nan 0.000 0.222 94 P C 0.469 177.539 177.300 -0.384 0.000 1.147 94 P CA 1.744 64.608 63.100 -0.395 0.000 0.790 94 P CB -0.017 31.340 31.700 -0.571 0.000 0.780 95 H N -1.015 118.031 119.070 -0.039 0.000 2.528 95 H HA 0.245 4.800 4.556 -0.002 0.000 0.282 95 H C 0.765 176.062 175.328 -0.051 0.000 1.097 95 H CA -0.219 55.806 56.048 -0.037 0.000 1.121 95 H CB -0.220 29.520 29.762 -0.037 0.000 1.590 95 H HN 0.163 nan 8.280 nan 0.000 0.553 96 S N 0.506 116.205 115.700 -0.003 0.000 2.600 96 S HA 0.466 4.935 4.470 -0.002 0.000 0.265 96 S C 0.790 175.367 174.600 -0.038 0.000 1.325 96 S CA -0.614 57.558 58.200 -0.046 0.000 1.002 96 S CB 1.615 64.778 63.200 -0.062 0.000 0.921 96 S HN 0.373 nan 8.310 nan 0.000 0.554 97 A N 1.840 124.606 122.820 -0.091 0.000 2.524 97 A HA 0.314 4.633 4.320 -0.002 0.000 0.250 97 A C 0.707 178.292 177.584 0.001 0.000 1.078 97 A CA -0.563 51.447 52.037 -0.044 0.000 0.761 97 A CB -0.630 18.331 19.000 -0.065 0.000 1.012 97 A HN 0.897 nan 8.150 nan 0.000 0.500 98 K N 2.519 122.919 120.400 -0.000 0.000 2.494 98 K HA 0.193 4.512 4.320 -0.002 0.000 0.273 98 K C 0.370 176.924 176.600 -0.078 0.000 0.970 98 K CA 0.412 56.676 56.287 -0.037 0.000 0.963 98 K CB 0.299 32.780 32.500 -0.033 0.000 0.913 98 K HN 0.412 nan 8.250 nan 0.000 0.502 99 S N 0.735 116.293 115.700 -0.236 0.000 2.603 99 S HA 0.074 4.543 4.470 -0.002 0.000 0.268 99 S C 0.671 175.129 174.600 -0.236 0.000 1.317 99 S CA -0.646 57.388 58.200 -0.277 0.000 1.012 99 S CB 0.682 63.432 63.200 -0.750 0.000 0.926 99 S HN 0.709 nan 8.310 nan 0.000 0.539 100 K N 1.658 121.935 120.400 -0.205 0.000 2.211 100 K HA -0.042 4.277 4.320 -0.002 0.000 0.203 100 K C 0.249 176.538 176.600 -0.517 0.000 1.050 100 K CA 1.320 57.373 56.287 -0.389 0.000 0.945 100 K CB -0.179 31.979 32.500 -0.569 0.000 0.732 100 K HN 0.613 nan 8.250 nan 0.000 0.451 101 F N 0.190 119.969 119.950 -0.284 0.000 2.798 101 F HA 0.252 4.778 4.527 -0.002 0.000 0.291 101 F C 1.053 176.759 175.800 -0.158 0.000 1.174 101 F CA -0.122 57.725 58.000 -0.255 0.000 1.392 101 F CB 0.606 39.326 39.000 -0.466 0.000 0.966 101 F HN 0.101 nan 8.300 nan 0.000 0.509 102 G N 0.148 108.911 108.800 -0.062 0.000 2.144 102 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 102 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 102 G C -0.335 174.648 174.900 0.139 0.000 0.988 102 G CA -0.035 45.092 45.100 0.045 0.000 0.659 102 G HN 0.520 nan 8.290 nan 0.000 0.522 103 Y N -1.912 118.412 120.300 0.040 0.000 2.597 103 Y HA 0.797 5.346 4.550 -0.001 0.000 0.340 103 Y C 0.360 176.288 175.900 0.047 0.000 1.097 103 Y CA -1.209 56.917 58.100 0.042 0.000 1.037 103 Y CB 0.757 39.248 38.460 0.051 0.000 1.305 103 Y HN 0.610 nan 8.280 nan 0.000 0.463 104 G N -0.058 108.843 108.800 0.169 0.000 2.735 104 G HA2 0.526 4.485 3.960 -0.002 0.000 0.301 104 G HA3 0.526 4.485 3.960 -0.002 0.000 0.301 104 G C 0.414 175.407 174.900 0.156 0.000 1.279 104 G CA -0.802 44.357 45.100 0.099 0.000 1.019 104 G HN 1.204 nan 8.290 nan 0.000 0.497 105 A N -0.221 122.651 122.820 0.086 0.000 1.940 105 A HA -0.164 4.155 4.320 -0.002 0.000 0.221 105 A C 2.158 179.764 177.584 0.037 0.000 1.190 105 A CA 2.414 54.484 52.037 0.055 0.000 0.647 105 A CB -0.470 18.533 19.000 0.005 0.000 0.821 105 A HN 0.597 nan 8.150 nan 0.000 0.457 106 K N -0.747 119.676 120.400 0.038 0.000 2.097 106 K HA -0.175 4.144 4.320 -0.002 0.000 0.205 106 K C 1.219 177.837 176.600 0.030 0.000 1.050 106 K CA 1.556 57.855 56.287 0.020 0.000 0.938 106 K CB -0.271 32.244 32.500 0.026 0.000 0.718 106 K HN 0.483 nan 8.250 nan 0.000 0.442 107 D N 0.696 121.136 120.400 0.067 0.000 2.097 107 D HA -0.143 4.496 4.640 -0.002 0.000 0.195 107 D C 2.091 178.403 176.300 0.020 0.000 0.989 107 D CA 0.988 55.024 54.000 0.060 0.000 0.827 107 D CB -0.378 40.497 40.800 0.125 0.000 0.966 107 D HN 0.015 nan 8.370 nan 0.000 0.456 108 V N 1.431 121.376 119.914 0.053 0.000 2.250 108 V HA -0.297 3.822 4.120 -0.002 0.000 0.250 108 V C 2.522 178.596 176.094 -0.033 0.000 1.060 108 V CA 1.889 64.191 62.300 0.003 0.000 1.030 108 V CB -0.464 31.399 31.823 0.068 0.000 0.643 108 V HN 0.145 nan 8.190 nan 0.000 0.445 109 R N -0.056 120.428 120.500 -0.027 0.000 2.148 109 R HA -0.095 4.244 4.340 -0.002 0.000 0.227 109 R C 1.514 177.786 176.300 -0.048 0.000 1.103 109 R CA 1.578 57.648 56.100 -0.050 0.000 0.983 109 R CB -0.297 29.969 30.300 -0.057 0.000 0.874 109 R HN 0.608 nan 8.270 nan 0.000 0.451 110 N N 0.266 118.946 118.700 -0.034 0.000 2.268 110 N HA 0.174 4.913 4.740 -0.002 0.000 0.204 110 N C -0.647 174.841 175.510 -0.036 0.000 1.124 110 N CA -0.037 52.994 53.050 -0.031 0.000 0.838 110 N CB 0.454 38.930 38.487 -0.018 0.000 0.994 110 N HN 0.005 nan 8.380 nan 0.000 0.489 111 L N 0.552 121.746 121.223 -0.049 0.000 3.597 111 L HA -0.232 4.107 4.340 -0.002 0.000 0.440 111 L C 0.055 176.894 176.870 -0.052 0.000 1.277 111 L CA -0.159 54.646 54.840 -0.058 0.000 0.852 111 L CB -2.329 39.698 42.059 -0.054 0.000 1.708 111 L HN 0.244 nan 8.230 nan 0.000 0.885 112 S N -0.394 115.273 115.700 -0.056 0.000 2.549 112 S HA 0.302 4.771 4.470 -0.002 0.000 0.283 112 S C 1.529 176.086 174.600 -0.071 0.000 1.320 112 S CA 0.003 58.173 58.200 -0.049 0.000 1.058 112 S CB 1.740 64.920 63.200 -0.034 0.000 0.882 112 S HN 0.550 nan 8.310 nan 0.000 0.498 113 S N 4.081 119.755 115.700 -0.044 0.000 2.400 113 S HA -0.197 4.272 4.470 -0.002 0.000 0.232 113 S C 1.730 176.300 174.600 -0.051 0.000 1.025 113 S CA 1.275 59.453 58.200 -0.036 0.000 0.993 113 S CB -0.567 62.622 63.200 -0.017 0.000 0.808 113 S HN 0.875 nan 8.310 nan 0.000 0.478 114 K N 1.577 121.943 120.400 -0.057 0.000 2.026 114 K HA -0.006 4.313 4.320 -0.002 0.000 0.208 114 K C 2.332 178.788 176.600 -0.240 0.000 1.048 114 K CA 1.219 57.469 56.287 -0.062 0.000 0.929 114 K CB -0.617 31.889 32.500 0.010 0.000 0.713 114 K HN 0.461 nan 8.250 nan 0.000 0.439 115 A N 0.421 122.966 122.820 -0.458 0.000 1.872 115 A HA -0.068 4.251 4.320 -0.002 0.000 0.214 115 A C 2.229 179.557 177.584 -0.427 0.000 1.187 115 A CA 1.379 52.861 52.037 -0.924 0.000 0.614 115 A CB -0.591 17.981 19.000 -0.712 0.000 0.826 115 A HN 0.158 nan 8.150 nan 0.000 0.442 116 V N 1.217 120.999 119.914 -0.219 0.000 2.287 116 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 116 V C 2.281 178.387 176.094 0.019 0.000 1.053 116 V CA 2.245 64.485 62.300 -0.100 0.000 1.027 116 V CB -1.019 30.788 31.823 -0.027 0.000 0.646 116 V HN 0.547 nan 8.190 nan 0.000 0.447 117 N N -0.698 118.019 118.700 0.028 0.000 2.166 117 N HA -0.170 4.569 4.740 -0.002 0.000 0.186 117 N C 1.849 177.399 175.510 0.066 0.000 1.019 117 N CA 1.459 54.553 53.050 0.072 0.000 0.856 117 N CB -0.558 37.953 38.487 0.039 0.000 0.993 117 N HN 0.660 nan 8.380 nan 0.000 0.426 118 H N 0.446 119.481 119.070 -0.058 0.000 2.395 118 H HA 0.092 4.647 4.556 -0.002 0.000 0.299 118 H C 1.959 177.272 175.328 -0.027 0.000 1.070 118 H CA 0.803 56.826 56.048 -0.042 0.000 1.356 118 H CB 0.116 29.895 29.762 0.028 0.000 1.401 118 H HN 0.120 nan 8.280 nan 0.000 0.524 119 I N 0.405 120.868 120.570 -0.178 0.000 2.202 119 I HA -0.282 3.887 4.170 -0.002 0.000 0.242 119 I C 2.633 178.661 176.117 -0.149 0.000 1.091 119 I CA 0.943 62.125 61.300 -0.197 0.000 1.368 119 I CB -0.460 37.427 38.000 -0.189 0.000 1.058 119 I HN 0.334 nan 8.210 nan 0.000 0.410 120 H N 0.445 119.466 119.070 -0.082 0.000 2.387 120 H HA -0.152 4.403 4.556 -0.002 0.000 0.299 120 H C 2.605 177.945 175.328 0.020 0.000 1.099 120 H CA 2.011 58.050 56.048 -0.015 0.000 1.315 120 H CB -0.204 29.538 29.762 -0.033 0.000 1.380 120 H HN 0.418 nan 8.280 nan 0.000 0.513 121 S N 0.115 115.845 115.700 0.050 0.000 2.387 121 S HA -0.070 4.399 4.470 -0.002 0.000 0.226 121 S C 2.385 176.935 174.600 -0.083 0.000 1.026 121 S CA 1.046 59.233 58.200 -0.021 0.000 0.972 121 S CB -0.780 62.385 63.200 -0.059 0.000 0.814 121 S HN 0.095 nan 8.310 nan 0.000 0.477 122 V N 0.985 120.784 119.914 -0.192 0.000 2.343 122 V HA -0.144 3.975 4.120 -0.002 0.000 0.247 122 V C 2.227 178.322 176.094 0.002 0.000 1.051 122 V CA 1.865 64.075 62.300 -0.151 0.000 1.036 122 V CB -1.081 30.623 31.823 -0.197 0.000 0.654 122 V HN 0.699 nan 8.190 nan 0.000 0.451 123 W N 1.490 122.717 121.300 -0.122 0.000 2.354 123 W HA -0.272 4.387 4.660 -0.002 0.000 0.315 123 W C 2.603 179.093 176.519 -0.049 0.000 1.206 123 W CA 2.355 59.654 57.345 -0.077 0.000 1.290 123 W CB -0.133 29.287 29.460 -0.067 0.000 1.152 123 W HN 0.257 nan 8.180 nan 0.000 0.489 124 K N 0.700 121.142 120.400 0.070 0.000 2.063 124 K HA -0.293 4.026 4.320 -0.002 0.000 0.208 124 K C 1.732 178.261 176.600 -0.118 0.000 1.048 124 K CA 2.412 58.679 56.287 -0.034 0.000 0.928 124 K CB -0.682 31.846 32.500 0.047 0.000 0.713 124 K HN 0.080 nan 8.250 nan 0.000 0.442 125 D N 0.067 120.409 120.400 -0.097 0.000 2.117 125 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 125 D C 2.002 178.209 176.300 -0.155 0.000 0.987 125 D CA 1.096 55.034 54.000 -0.104 0.000 0.829 125 D CB 0.042 40.794 40.800 -0.080 0.000 0.961 125 D HN 0.234 nan 8.370 nan 0.000 0.460 126 L N 0.111 121.203 121.223 -0.218 0.000 2.042 126 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 126 L C 2.447 179.111 176.870 -0.344 0.000 1.076 126 L CA 0.801 55.466 54.840 -0.292 0.000 0.749 126 L CB -0.424 41.400 42.059 -0.391 0.000 0.893 126 L HN 0.272 nan 8.230 nan 0.000 0.432 127 L N -0.946 120.021 121.223 -0.427 0.000 2.141 127 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 127 L C 2.163 178.918 176.870 -0.192 0.000 1.094 127 L CA 1.187 55.824 54.840 -0.338 0.000 0.763 127 L CB -0.390 41.470 42.059 -0.331 0.000 0.908 127 L HN 0.312 nan 8.230 nan 0.000 0.437 128 E N -1.092 119.015 120.200 -0.156 0.000 2.307 128 E HA -0.033 4.316 4.350 -0.002 0.000 0.195 128 E C 0.071 176.621 176.600 -0.083 0.000 0.975 128 E CA 0.071 56.412 56.400 -0.098 0.000 0.878 128 E CB 0.493 30.148 29.700 -0.075 0.000 0.845 128 E HN 0.171 nan 8.360 nan 0.000 0.488 129 D N 0.213 120.555 120.400 -0.096 0.000 2.549 129 D HA 0.049 4.688 4.640 -0.002 0.000 0.251 129 D C -0.131 176.116 176.300 -0.088 0.000 1.153 129 D CA -0.376 53.578 54.000 -0.075 0.000 0.861 129 D CB 1.477 42.241 40.800 -0.061 0.000 1.207 129 D HN -0.046 nan 8.370 nan 0.000 0.543 130 T N 0.555 115.065 114.554 -0.073 0.000 3.215 130 T HA 0.283 4.632 4.350 -0.002 0.000 0.271 130 T C 0.722 175.389 174.700 -0.055 0.000 1.012 130 T CA -0.134 61.922 62.100 -0.074 0.000 0.899 130 T CB 0.159 68.986 68.868 -0.069 0.000 1.089 130 T HN 0.152 nan 8.240 nan 0.000 0.552 131 V N 0.152 120.038 119.914 -0.046 0.000 3.141 131 V HA 0.204 4.323 4.120 -0.002 0.000 0.225 131 V C 0.802 176.885 176.094 -0.020 0.000 1.352 131 V CA 0.371 62.654 62.300 -0.029 0.000 1.316 131 V CB 0.509 32.318 31.823 -0.023 0.000 1.126 131 V HN 0.493 nan 8.190 nan 0.000 0.493 132 T N 4.345 118.887 114.554 -0.020 0.000 2.765 132 T HA 0.148 4.497 4.350 -0.002 0.000 0.284 132 T C -2.413 172.285 174.700 -0.003 0.000 0.946 132 T CA -0.429 61.668 62.100 -0.005 0.000 1.185 132 T CB 0.572 69.438 68.868 -0.005 0.000 0.887 132 T HN 0.185 nan 8.240 nan 0.000 0.532 133 P HA 0.093 nan 4.420 nan 0.000 0.266 133 P C -0.269 177.033 177.300 0.004 0.000 1.186 133 P CA 0.119 63.232 63.100 0.021 0.000 0.767 133 P CB 0.401 32.159 31.700 0.096 0.000 0.820 134 I N 1.797 122.353 120.570 -0.023 0.000 2.460 134 I HA 0.219 4.388 4.170 -0.002 0.000 0.298 134 I C 0.605 176.712 176.117 -0.017 0.000 0.989 134 I CA -0.696 60.597 61.300 -0.013 0.000 1.173 134 I CB 1.435 39.417 38.000 -0.029 0.000 1.338 134 I HN 0.274 nan 8.210 nan 0.000 0.456 135 D N 3.825 124.232 120.400 0.012 0.000 2.382 135 D HA 0.240 4.879 4.640 -0.002 0.000 0.245 135 D C -0.491 175.792 176.300 -0.028 0.000 1.120 135 D CA 0.259 54.256 54.000 -0.005 0.000 0.890 135 D CB 0.867 41.680 40.800 0.022 0.000 1.201 135 D HN 0.578 nan 8.370 nan 0.000 0.433 136 T N -0.367 114.141 114.554 -0.076 0.000 2.893 136 T HA 0.554 4.903 4.350 -0.002 0.000 0.291 136 T C -0.178 174.391 174.700 -0.219 0.000 1.028 136 T CA -0.978 61.040 62.100 -0.137 0.000 0.995 136 T CB 1.487 70.287 68.868 -0.113 0.000 1.051 136 T HN 0.198 nan 8.240 nan 0.000 0.470 137 T N 2.715 117.000 114.554 -0.449 0.000 2.845 137 T HA 0.525 4.874 4.350 -0.002 0.000 0.288 137 T C -0.124 174.281 174.700 -0.492 0.000 0.980 137 T CA -0.494 61.304 62.100 -0.503 0.000 1.071 137 T CB 0.517 68.953 68.868 -0.720 0.000 0.941 137 T HN 0.690 nan 8.240 nan 0.000 0.487 138 I N 4.020 124.475 120.570 -0.193 0.000 2.412 138 I HA 0.546 4.715 4.170 -0.002 0.000 0.296 138 I C -0.836 175.289 176.117 0.013 0.000 0.987 138 I CA -0.678 60.596 61.300 -0.042 0.000 1.180 138 I CB 0.674 38.724 38.000 0.084 0.000 1.340 138 I HN 0.432 nan 8.210 nan 0.000 0.455 139 M N 6.055 125.708 119.600 0.089 0.000 2.575 139 M HA 0.520 4.998 4.480 -0.002 0.000 0.284 139 M C -0.855 175.510 176.300 0.109 0.000 1.253 139 M CA -0.614 54.758 55.300 0.120 0.000 0.861 139 M CB 1.714 34.443 32.600 0.215 0.000 1.733 139 M HN 0.572 nan 8.290 nan 0.000 0.462 140 A N 1.554 124.423 122.820 0.083 0.000 2.301 140 A HA 0.599 4.918 4.320 -0.002 0.000 0.312 140 A C -0.262 177.368 177.584 0.076 0.000 1.182 140 A CA -0.501 51.578 52.037 0.069 0.000 0.826 140 A CB 0.572 19.599 19.000 0.046 0.000 1.134 140 A HN 0.769 nan 8.150 nan 0.000 0.501 141 K N 1.374 121.819 120.400 0.075 0.000 2.270 141 K HA 0.163 4.481 4.320 -0.002 0.000 0.276 141 K C -0.497 176.117 176.600 0.023 0.000 1.023 141 K CA 0.059 56.378 56.287 0.053 0.000 0.955 141 K CB 0.342 32.876 32.500 0.058 0.000 0.975 141 K HN 0.810 nan 8.250 nan 0.000 0.471 142 N N 3.245 121.936 118.700 -0.015 0.000 2.589 142 N HA 0.102 4.841 4.740 -0.002 0.000 0.232 142 N C -1.414 173.992 175.510 -0.173 0.000 1.015 142 N CA -0.326 52.688 53.050 -0.060 0.000 0.931 142 N CB 0.957 39.425 38.487 -0.032 0.000 1.150 142 N HN 0.403 nan 8.380 nan 0.000 0.512 143 E N 1.224 121.276 120.200 -0.246 0.000 2.210 143 E HA 0.299 4.648 4.350 -0.002 0.000 0.266 143 E C -0.596 175.569 176.600 -0.726 0.000 0.883 143 E CA -0.871 55.243 56.400 -0.476 0.000 0.761 143 E CB 2.467 31.870 29.700 -0.494 0.000 1.156 143 E HN 0.112 nan 8.360 nan 0.000 0.412 144 V N 3.811 123.208 119.914 -0.862 0.000 2.614 144 V HA 0.280 4.399 4.120 -0.002 0.000 0.291 144 V C -0.241 175.292 176.094 -0.935 0.000 1.049 144 V CA 0.358 62.104 62.300 -0.923 0.000 1.038 144 V CB -0.159 31.089 31.823 -0.958 0.000 0.980 144 V HN 0.576 nan 8.190 nan 0.000 0.481 145 F N 1.728 121.283 119.950 -0.658 0.000 2.814 145 F HA 0.704 5.229 4.527 -0.002 0.000 0.353 145 F C 0.068 175.652 175.800 -0.360 0.000 1.177 145 F CA -0.588 57.091 58.000 -0.534 0.000 1.036 145 F CB 1.776 40.380 39.000 -0.660 0.000 1.455 145 F HN 0.552 nan 8.300 nan 0.000 0.520 146 C N 1.034 120.436 119.300 0.171 0.000 2.712 146 C HA 0.745 5.204 4.460 -0.002 0.000 0.308 146 C C 0.245 175.427 174.990 0.320 0.000 1.201 146 C CA -0.587 58.562 59.018 0.218 0.000 1.554 146 C CB 0.960 28.776 27.740 0.127 0.000 2.117 146 C HN 0.618 nan 8.230 nan 0.000 0.480 154 R N 2.250 122.654 120.500 -0.160 0.000 2.489 154 R HA 0.294 4.633 4.340 -0.002 0.000 0.287 154 R C 0.055 176.301 176.300 -0.091 0.000 1.053 154 R CA 0.118 56.073 56.100 -0.242 0.000 1.036 154 R CB 0.599 30.650 30.300 -0.416 0.000 0.966 154 R HN 0.517 nan 8.270 nan 0.000 0.432 155 K N 4.092 124.492 120.400 -0.000 0.000 2.172 155 K HA 0.396 4.715 4.320 -0.002 0.000 0.276 155 K C -2.366 174.270 176.600 0.061 0.000 1.013 155 K CA -1.901 54.365 56.287 -0.034 0.000 0.913 155 K CB 1.235 33.613 32.500 -0.203 0.000 1.055 155 K HN 0.222 nan 8.250 nan 0.000 0.461 156 P HA 0.028 nan 4.420 nan 0.000 0.273 156 P C -0.668 176.695 177.300 0.104 0.000 1.250 156 P CA -0.466 62.671 63.100 0.062 0.000 0.793 156 P CB 0.430 32.141 31.700 0.019 0.000 1.011 157 A N 2.013 124.895 122.820 0.103 0.000 2.488 157 A HA 0.136 4.455 4.320 -0.002 0.000 0.249 157 A C 0.548 178.188 177.584 0.094 0.000 1.083 157 A CA -0.158 51.947 52.037 0.114 0.000 0.768 157 A CB -0.425 18.624 19.000 0.082 0.000 1.017 157 A HN 0.426 nan 8.150 nan 0.000 0.496 158 R N 1.011 121.585 120.500 0.123 0.000 2.594 158 R HA 0.340 4.679 4.340 -0.002 0.000 0.272 158 R C -0.598 175.762 176.300 0.100 0.000 1.074 158 R CA -0.066 56.103 56.100 0.116 0.000 1.105 158 R CB 0.356 30.740 30.300 0.140 0.000 1.008 158 R HN 0.668 nan 8.270 nan 0.000 0.472 159 L N 3.567 124.851 121.223 0.102 0.000 2.312 159 L HA 0.432 4.771 4.340 -0.002 0.000 0.281 159 L C -0.073 176.891 176.870 0.155 0.000 1.070 159 L CA -0.591 54.316 54.840 0.111 0.000 0.805 159 L CB 1.034 43.148 42.059 0.091 0.000 1.174 159 L HN 0.507 nan 8.230 nan 0.000 0.434 160 I N 3.069 123.746 120.570 0.179 0.000 2.406 160 I HA 0.415 4.584 4.170 -0.002 0.000 0.290 160 I C -0.870 175.414 176.117 0.278 0.000 0.999 160 I CA -0.339 61.107 61.300 0.243 0.000 1.124 160 I CB 1.688 39.842 38.000 0.257 0.000 1.289 160 I HN 0.212 nan 8.210 nan 0.000 0.441 161 V N 8.958 129.032 119.914 0.267 0.000 2.380 161 V HA 0.482 4.601 4.120 -0.002 0.000 0.286 161 V C -0.774 175.446 176.094 0.210 0.000 1.015 161 V CA -0.452 61.937 62.300 0.149 0.000 0.834 161 V CB 0.686 32.594 31.823 0.142 0.000 1.009 161 V HN 0.567 nan 8.190 nan 0.000 0.428 162 F N 5.142 125.140 119.950 0.080 0.000 2.588 162 F HA 0.950 5.476 4.527 -0.002 0.000 0.310 162 F C -2.855 172.987 175.800 0.071 0.000 1.082 162 F CA -2.779 55.268 58.000 0.078 0.000 0.929 162 F CB 1.799 40.843 39.000 0.073 0.000 1.254 162 F HN 0.257 nan 8.300 nan 0.000 0.455 163 P HA 0.159 nan 4.420 nan 0.000 0.293 163 P C -1.078 176.369 177.300 0.245 0.000 1.304 163 P CA -0.163 63.019 63.100 0.136 0.000 0.767 163 P CB 1.037 32.815 31.700 0.129 0.000 1.247 164 D N -1.171 119.350 120.400 0.201 0.000 2.382 164 D HA -0.018 4.621 4.640 -0.002 0.000 0.240 164 D C 1.339 177.779 176.300 0.232 0.000 1.146 164 D CA -0.323 53.819 54.000 0.236 0.000 0.897 164 D CB 0.273 41.241 40.800 0.280 0.000 1.197 164 D HN 0.102 nan 8.370 nan 0.000 0.432 165 L N 3.246 124.590 121.223 0.201 0.000 2.043 165 L HA -0.010 4.329 4.340 -0.002 0.000 0.212 165 L C 2.022 179.035 176.870 0.238 0.000 1.075 165 L CA 2.570 57.520 54.840 0.182 0.000 0.752 165 L CB -1.053 41.078 42.059 0.119 0.000 0.891 165 L HN 0.650 nan 8.230 nan 0.000 0.432 166 G N -1.219 107.780 108.800 0.333 0.000 2.422 166 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.218 166 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.218 166 G C 1.510 176.499 174.900 0.150 0.000 1.146 166 G CA 1.037 46.327 45.100 0.316 0.000 0.769 166 G HN 0.363 nan 8.290 nan 0.000 0.547 167 V N 0.621 120.627 119.914 0.153 0.000 2.515 167 V HA -0.123 3.996 4.120 -0.002 0.000 0.250 167 V C 2.871 179.041 176.094 0.126 0.000 1.058 167 V CA 1.680 64.049 62.300 0.114 0.000 1.064 167 V CB -0.408 31.479 31.823 0.106 0.000 0.675 167 V HN 0.330 nan 8.190 nan 0.000 0.461 168 R N -0.349 120.237 120.500 0.142 0.000 2.115 168 R HA -0.073 4.266 4.340 -0.002 0.000 0.230 168 R C 2.196 178.556 176.300 0.099 0.000 1.111 168 R CA 1.147 57.326 56.100 0.131 0.000 0.976 168 R CB -0.435 29.942 30.300 0.129 0.000 0.870 168 R HN 0.440 nan 8.270 nan 0.000 0.445 169 V N 0.413 120.377 119.914 0.083 0.000 2.307 169 V HA -0.282 3.837 4.120 -0.002 0.000 0.245 169 V C 2.463 178.565 176.094 0.014 0.000 1.045 169 V CA 1.556 63.871 62.300 0.026 0.000 1.024 169 V CB -0.544 31.278 31.823 -0.002 0.000 0.651 169 V HN 0.413 nan 8.190 nan 0.000 0.449 170 C N -0.110 119.232 119.300 0.070 0.000 2.410 170 C HA -0.144 4.315 4.460 -0.002 0.000 0.281 170 C C 2.676 177.811 174.990 0.240 0.000 1.318 170 C CA 0.859 59.987 59.018 0.184 0.000 1.776 170 C CB -1.102 26.833 27.740 0.325 0.000 1.942 170 C HN 0.612 nan 8.230 nan 0.000 0.508 171 E N 0.657 120.962 120.200 0.175 0.000 2.072 171 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 171 E C 2.230 178.925 176.600 0.158 0.000 0.985 171 E CA 0.956 57.470 56.400 0.189 0.000 0.801 171 E CB -0.088 29.730 29.700 0.197 0.000 0.750 171 E HN 0.618 nan 8.360 nan 0.000 0.452 172 K N 0.240 120.708 120.400 0.114 0.000 2.057 172 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 172 K C 2.188 178.817 176.600 0.048 0.000 1.049 172 K CA 1.267 57.616 56.287 0.104 0.000 0.931 172 K CB -0.126 32.398 32.500 0.038 0.000 0.714 172 K HN 0.129 nan 8.250 nan 0.000 0.440 173 M N 0.321 119.895 119.600 -0.043 0.000 2.065 173 M HA -0.203 4.276 4.480 -0.002 0.000 0.259 173 M C 2.441 178.717 176.300 -0.040 0.000 1.069 173 M CA 1.931 57.120 55.300 -0.186 0.000 1.110 173 M CB -0.390 31.877 32.600 -0.555 0.000 1.328 173 M HN 0.204 nan 8.290 nan 0.000 0.405 174 A N -0.574 122.343 122.820 0.162 0.000 1.930 174 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 174 A C 1.883 179.538 177.584 0.119 0.000 1.175 174 A CA 1.410 53.607 52.037 0.267 0.000 0.627 174 A CB -0.328 18.884 19.000 0.353 0.000 0.815 174 A HN 0.525 nan 8.150 nan 0.000 0.443 175 L N -3.465 117.807 121.223 0.080 0.000 3.174 175 L HA 0.192 4.531 4.340 -0.002 0.000 0.283 175 L C 1.765 178.609 176.870 -0.043 0.000 1.187 175 L CA 0.014 54.840 54.840 -0.024 0.000 1.018 175 L CB 0.142 42.171 42.059 -0.050 0.000 1.433 175 L HN 0.478 nan 8.230 nan 0.000 0.593 176 Y N 1.306 121.564 120.300 -0.070 0.000 2.181 176 Y HA -0.299 4.249 4.550 -0.002 0.000 0.288 176 Y C 2.199 178.045 175.900 -0.089 0.000 1.146 176 Y CA 2.238 60.292 58.100 -0.078 0.000 1.164 176 Y CB 0.221 38.639 38.460 -0.069 0.000 0.982 176 Y HN 0.211 nan 8.280 nan 0.000 0.515 177 D N -0.616 119.833 120.400 0.081 0.000 2.144 177 D HA -0.164 4.475 4.640 -0.002 0.000 0.199 177 D C 2.118 178.343 176.300 -0.125 0.000 0.984 177 D CA 1.438 55.438 54.000 0.000 0.000 0.834 177 D CB -0.151 40.674 40.800 0.041 0.000 0.955 177 D HN 0.276 nan 8.370 nan 0.000 0.465 178 V N 0.438 120.262 119.914 -0.149 0.000 2.270 178 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 178 V C 2.693 178.625 176.094 -0.269 0.000 1.043 178 V CA 1.737 63.914 62.300 -0.205 0.000 1.014 178 V CB -0.694 30.961 31.823 -0.280 0.000 0.645 178 V HN 0.329 nan 8.190 nan 0.000 0.447 179 V N -0.272 119.446 119.914 -0.327 0.000 2.970 179 V HA -0.068 4.051 4.120 -0.002 0.000 0.260 179 V C 2.131 178.044 176.094 -0.302 0.000 1.100 179 V CA 1.938 64.053 62.300 -0.308 0.000 1.122 179 V CB -0.581 31.072 31.823 -0.284 0.000 0.721 179 V HN 0.629 nan 8.190 nan 0.000 0.483 180 S N -1.681 113.797 115.700 -0.370 0.000 2.556 180 S HA 0.117 4.586 4.470 -0.002 0.000 0.216 180 S C 1.400 175.869 174.600 -0.219 0.000 0.970 180 S CA 0.611 58.609 58.200 -0.338 0.000 0.912 180 S CB 0.298 63.176 63.200 -0.537 0.000 0.790 180 S HN 0.601 nan 8.310 nan 0.000 0.504 181 T N 1.472 115.901 114.554 -0.207 0.000 3.174 181 T HA 0.324 4.673 4.350 -0.002 0.000 0.252 181 T C 1.454 176.041 174.700 -0.188 0.000 0.984 181 T CA 0.297 62.300 62.100 -0.162 0.000 1.113 181 T CB -0.443 68.353 68.868 -0.119 0.000 1.088 181 T HN 0.245 nan 8.240 nan 0.000 0.442 182 L N 2.450 123.562 121.223 -0.185 0.000 1.989 182 L HA -0.045 4.294 4.340 -0.002 0.000 0.211 182 L C -0.992 175.720 176.870 -0.263 0.000 1.071 182 L CA 1.839 56.578 54.840 -0.169 0.000 0.749 182 L CB -0.852 41.153 42.059 -0.090 0.000 0.890 182 L HN 0.155 nan 8.230 nan 0.000 0.431 183 P HA -0.236 nan 4.420 nan 0.000 0.215 183 P C 1.302 178.152 177.300 -0.750 0.000 1.153 183 P CA 1.556 64.269 63.100 -0.644 0.000 0.853 183 P CB -0.051 31.037 31.700 -1.020 0.000 0.788 184 Q N -0.190 119.192 119.800 -0.695 0.000 2.167 184 Q HA -0.093 4.246 4.340 -0.002 0.000 0.202 184 Q C 1.818 177.670 176.000 -0.247 0.000 0.970 184 Q CA 1.339 56.909 55.803 -0.388 0.000 0.855 184 Q CB -0.622 28.001 28.738 -0.193 0.000 0.911 184 Q HN -0.022 nan 8.270 nan 0.000 0.438 185 V N -0.361 119.419 119.914 -0.223 0.000 2.358 185 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 185 V C 2.156 178.153 176.094 -0.162 0.000 1.047 185 V CA 1.419 63.625 62.300 -0.156 0.000 1.035 185 V CB -0.247 31.503 31.823 -0.122 0.000 0.658 185 V HN 0.271 nan 8.190 nan 0.000 0.452 186 V N -0.706 119.080 119.914 -0.213 0.000 2.379 186 V HA -0.149 3.969 4.120 -0.002 0.000 0.245 186 V C 2.038 177.951 176.094 -0.302 0.000 1.044 186 V CA 2.002 64.175 62.300 -0.212 0.000 1.036 186 V CB -0.387 31.308 31.823 -0.213 0.000 0.664 186 V HN 0.469 nan 8.190 nan 0.000 0.453 187 M N -1.178 118.174 119.600 -0.413 0.000 2.382 187 M HA 0.348 4.827 4.480 -0.002 0.000 0.247 187 M C 1.570 177.739 176.300 -0.219 0.000 1.104 187 M CA 0.742 55.719 55.300 -0.539 0.000 1.030 187 M CB 0.418 32.596 32.600 -0.704 0.000 1.424 187 M HN 0.445 nan 8.290 nan 0.000 0.486 188 G N 1.796 110.499 108.800 -0.161 0.000 2.660 188 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.321 188 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.321 188 G C 0.940 175.783 174.900 -0.094 0.000 1.246 188 G CA 1.149 46.194 45.100 -0.091 0.000 1.000 188 G HN 0.543 nan 8.290 nan 0.000 0.550 189 S N -0.554 115.104 115.700 -0.070 0.000 2.515 189 S HA 0.169 4.638 4.470 -0.002 0.000 0.231 189 S C 2.122 176.517 174.600 -0.342 0.000 0.987 189 S CA 1.760 59.846 58.200 -0.190 0.000 0.936 189 S CB 0.043 63.205 63.200 -0.063 0.000 0.766 189 S HN 0.921 nan 8.310 nan 0.000 0.528 190 S N 0.270 115.924 115.700 -0.078 0.000 2.527 190 S HA 0.153 4.622 4.470 -0.002 0.000 0.222 190 S C 0.163 174.770 174.600 0.013 0.000 0.985 190 S CA -0.291 57.932 58.200 0.038 0.000 0.921 190 S CB -0.417 62.933 63.200 0.250 0.000 0.772 190 S HN 0.687 nan 8.310 nan 0.000 0.529 191 Y N 3.580 123.745 120.300 -0.224 0.000 2.680 191 Y HA 0.414 4.963 4.550 -0.002 0.000 0.356 191 Y C 1.331 177.047 175.900 -0.307 0.000 1.122 191 Y CA -1.507 56.449 58.100 -0.240 0.000 1.509 191 Y CB -0.409 37.901 38.460 -0.250 0.000 1.245 191 Y HN 0.099 nan 8.280 nan 0.000 0.513 192 G N 4.389 112.904 108.800 -0.475 0.000 2.450 192 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.220 192 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.220 192 G C 1.258 175.737 174.900 -0.702 0.000 1.130 192 G CA 0.455 45.262 45.100 -0.488 0.000 0.760 192 G HN 0.701 nan 8.290 nan 0.000 0.557 193 F N 1.247 120.670 119.950 -0.878 0.000 2.722 193 F HA 0.005 4.531 4.527 -0.002 0.000 0.298 193 F C 2.871 178.276 175.800 -0.659 0.000 1.175 193 F CA 1.038 58.606 58.000 -0.721 0.000 1.462 193 F CB 0.115 38.715 39.000 -0.666 0.000 1.111 193 F HN 0.331 nan 8.300 nan 0.000 0.592 194 Q N -0.418 118.985 119.800 -0.663 0.000 2.432 194 Q HA -0.029 4.310 4.340 -0.002 0.000 0.205 194 Q C -0.431 175.289 176.000 -0.467 0.000 0.945 194 Q CA 0.522 56.021 55.803 -0.506 0.000 0.924 194 Q CB -0.243 28.174 28.738 -0.535 0.000 1.016 194 Q HN 0.404 nan 8.270 nan 0.000 0.503 195 Y N 1.812 121.985 120.300 -0.211 0.000 2.361 195 Y HA 0.279 4.828 4.550 -0.002 0.000 0.332 195 Y C 0.791 176.608 175.900 -0.138 0.000 1.101 195 Y CA -0.982 57.024 58.100 -0.156 0.000 1.137 195 Y CB 1.499 39.876 38.460 -0.139 0.000 1.207 195 Y HN 0.097 nan 8.280 nan 0.000 0.463 196 S N 2.118 117.864 115.700 0.077 0.000 2.634 196 S HA 0.216 4.684 4.470 -0.002 0.000 0.261 196 S C -2.052 172.602 174.600 0.090 0.000 1.271 196 S CA -1.036 57.199 58.200 0.058 0.000 0.985 196 S CB 1.143 64.344 63.200 0.002 0.000 0.968 196 S HN 0.432 nan 8.310 nan 0.000 0.568 197 P HA 0.049 nan 4.420 nan 0.000 0.215 197 P C 1.750 179.091 177.300 0.070 0.000 1.157 197 P CA 1.616 64.759 63.100 0.072 0.000 0.863 197 P CB -0.564 31.184 31.700 0.080 0.000 0.787 198 G N -0.288 108.565 108.800 0.087 0.000 2.422 198 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.218 198 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.218 198 G C 1.531 176.444 174.900 0.023 0.000 1.146 198 G CA 0.607 45.754 45.100 0.079 0.000 0.769 198 G HN 0.319 nan 8.290 nan 0.000 0.547 199 Q N -0.598 119.210 119.800 0.014 0.000 2.123 199 Q HA 0.030 4.369 4.340 -0.002 0.000 0.199 199 Q C 2.597 178.435 176.000 -0.270 0.000 0.966 199 Q CA 0.749 56.535 55.803 -0.028 0.000 0.845 199 Q CB -0.107 28.713 28.738 0.136 0.000 0.907 199 Q HN 0.460 nan 8.270 nan 0.000 0.439 200 R N 0.422 120.791 120.500 -0.217 0.000 2.081 200 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 200 R C 2.075 178.268 176.300 -0.179 0.000 1.131 200 R CA 1.152 57.070 56.100 -0.303 0.000 0.960 200 R CB -0.126 30.131 30.300 -0.072 0.000 0.856 200 R HN 0.089 nan 8.270 nan 0.000 0.436 201 V N 1.481 121.336 119.914 -0.099 0.000 2.407 201 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 201 V C 2.361 178.382 176.094 -0.121 0.000 1.055 201 V CA 2.233 64.480 62.300 -0.088 0.000 1.049 201 V CB -0.489 31.323 31.823 -0.018 0.000 0.662 201 V HN 0.517 nan 8.190 nan 0.000 0.455 202 E N -0.472 119.669 120.200 -0.099 0.000 2.107 202 E HA -0.237 4.112 4.350 -0.002 0.000 0.191 202 E C 2.164 178.706 176.600 -0.096 0.000 0.982 202 E CA 1.218 57.566 56.400 -0.087 0.000 0.809 202 E CB -0.231 29.448 29.700 -0.037 0.000 0.756 202 E HN 0.499 nan 8.360 nan 0.000 0.459 203 F N 1.671 121.439 119.950 -0.303 0.000 2.069 203 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 203 F C 1.949 177.634 175.800 -0.193 0.000 1.113 203 F CA 1.553 59.378 58.000 -0.291 0.000 1.214 203 F CB -0.436 38.242 39.000 -0.536 0.000 0.978 203 F HN 0.017 nan 8.300 nan 0.000 0.474 204 L N -0.840 120.213 121.223 -0.284 0.000 2.017 204 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 204 L C 2.381 179.092 176.870 -0.265 0.000 1.073 204 L CA 1.162 55.817 54.840 -0.307 0.000 0.745 204 L CB -0.868 41.078 42.059 -0.188 0.000 0.894 204 L HN 0.016 nan 8.230 nan 0.000 0.432 205 V N -0.063 119.684 119.914 -0.278 0.000 2.358 205 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 205 V C 2.200 178.175 176.094 -0.199 0.000 1.047 205 V CA 1.706 63.816 62.300 -0.316 0.000 1.035 205 V CB -0.660 30.815 31.823 -0.579 0.000 0.658 205 V HN 0.468 nan 8.190 nan 0.000 0.452 206 N N 0.137 118.715 118.700 -0.203 0.000 2.166 206 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 206 N C 1.905 177.313 175.510 -0.169 0.000 1.019 206 N CA 1.952 54.910 53.050 -0.152 0.000 0.856 206 N CB -0.610 37.806 38.487 -0.118 0.000 0.993 206 N HN 0.452 nan 8.380 nan 0.000 0.426 207 T N 0.423 114.809 114.554 -0.280 0.000 2.737 207 T HA -0.129 4.219 4.350 -0.002 0.000 0.265 207 T C 1.504 176.124 174.700 -0.134 0.000 1.038 207 T CA 0.586 62.514 62.100 -0.286 0.000 1.144 207 T CB -0.241 68.316 68.868 -0.519 0.000 0.866 207 T HN 0.414 nan 8.240 nan 0.000 0.434 208 W N 2.234 123.374 121.300 -0.265 0.000 2.335 208 W HA -0.125 4.534 4.660 -0.002 0.000 0.311 208 W C 1.776 178.208 176.519 -0.146 0.000 1.213 208 W CA 1.319 58.548 57.345 -0.192 0.000 1.274 208 W CB -0.166 29.175 29.460 -0.199 0.000 1.148 208 W HN 0.251 nan 8.180 nan 0.000 0.498 209 K N 0.168 120.579 120.400 0.018 0.000 2.366 209 K HA -0.097 4.222 4.320 -0.002 0.000 0.198 209 K C 2.128 178.673 176.600 -0.092 0.000 1.044 209 K CA 1.329 57.598 56.287 -0.031 0.000 0.973 209 K CB -0.149 32.350 32.500 -0.002 0.000 0.767 209 K HN 0.044 nan 8.250 nan 0.000 0.475 210 S N 0.449 116.082 115.700 -0.112 0.000 2.489 210 S HA 0.016 4.485 4.470 -0.002 0.000 0.228 210 S C 0.526 175.046 174.600 -0.134 0.000 0.995 210 S CA 0.276 58.412 58.200 -0.108 0.000 0.934 210 S CB 0.047 63.187 63.200 -0.100 0.000 0.771 210 S HN -0.049 nan 8.310 nan 0.000 0.522 211 K N 1.831 122.110 120.400 -0.203 0.000 2.143 211 K HA 0.380 4.699 4.320 -0.002 0.000 0.272 211 K C 0.460 176.938 176.600 -0.204 0.000 1.001 211 K CA -0.331 55.824 56.287 -0.220 0.000 0.915 211 K CB 1.206 33.513 32.500 -0.322 0.000 1.047 211 K HN 0.138 nan 8.250 nan 0.000 0.458 212 K N 1.031 121.343 120.400 -0.147 0.000 2.025 212 K HA -0.036 4.282 4.320 -0.002 0.000 0.207 212 K C 0.273 176.792 176.600 -0.135 0.000 1.049 212 K CA 1.136 57.353 56.287 -0.117 0.000 0.933 212 K CB 0.156 32.608 32.500 -0.080 0.000 0.714 212 K HN 0.441 nan 8.250 nan 0.000 0.438 213 N N 1.626 120.238 118.700 -0.148 0.000 2.682 213 N HA 0.201 4.940 4.740 -0.002 0.000 0.252 213 N C -2.852 172.528 175.510 -0.218 0.000 1.081 213 N CA -1.204 51.759 53.050 -0.144 0.000 0.844 213 N CB 1.661 40.099 38.487 -0.081 0.000 1.167 213 N HN 0.019 nan 8.380 nan 0.000 0.523 214 P HA 0.144 nan 4.420 nan 0.000 0.271 214 P C -0.314 176.697 177.300 -0.481 0.000 1.216 214 P CA -0.250 62.396 63.100 -0.757 0.000 0.776 214 P CB 1.246 31.857 31.700 -1.816 0.000 0.881 215 M N 2.253 121.658 119.600 -0.324 0.000 2.518 215 M HA 0.707 5.186 4.480 -0.002 0.000 0.300 215 M C -0.951 175.322 176.300 -0.045 0.000 1.175 215 M CA -0.385 54.833 55.300 -0.137 0.000 0.890 215 M CB 2.499 35.086 32.600 -0.021 0.000 1.710 215 M HN 0.605 nan 8.290 nan 0.000 0.453 216 G N 2.966 111.820 108.800 0.089 0.000 2.692 216 G HA2 0.800 4.759 3.960 -0.002 0.000 0.291 216 G HA3 0.800 4.759 3.960 -0.002 0.000 0.291 216 G C -2.086 172.885 174.900 0.119 0.000 1.423 216 G CA -0.664 44.496 45.100 0.101 0.000 0.843 216 G HN 0.849 nan 8.290 nan 0.000 0.486 217 F N -0.707 119.205 119.950 -0.064 0.000 2.693 217 F HA 0.802 5.328 4.527 -0.002 0.000 0.309 217 F C -0.272 175.506 175.800 -0.037 0.000 1.129 217 F CA -1.278 56.680 58.000 -0.071 0.000 0.948 217 F CB 1.490 40.431 39.000 -0.099 0.000 1.315 217 F HN 0.660 nan 8.300 nan 0.000 0.447 218 S N 1.091 116.908 115.700 0.194 0.000 2.525 218 S HA 0.665 5.134 4.470 -0.002 0.000 0.290 218 S C -1.478 173.350 174.600 0.380 0.000 1.152 218 S CA -0.578 57.712 58.200 0.149 0.000 1.072 218 S CB 1.624 64.871 63.200 0.078 0.000 1.027 218 S HN 0.847 nan 8.310 nan 0.000 0.500 219 Y N 0.960 121.386 120.300 0.210 0.000 2.485 219 Y HA 0.586 5.136 4.550 -0.001 0.000 0.345 219 Y C -0.987 175.015 175.900 0.169 0.000 0.998 219 Y CA -0.567 57.692 58.100 0.264 0.000 1.059 219 Y CB 1.866 40.583 38.460 0.428 0.000 1.234 219 Y HN 0.856 nan 8.280 nan 0.000 0.461 220 D N 3.088 123.512 120.400 0.040 0.000 2.970 220 D HA 0.184 4.823 4.640 -0.002 0.000 0.230 220 D C -1.390 174.918 176.300 0.013 0.000 1.276 220 D CA -0.273 53.783 54.000 0.093 0.000 0.910 220 D CB 2.256 43.084 40.800 0.046 0.000 1.590 220 D HN 0.566 nan 8.370 nan 0.000 0.551 221 T N 2.508 117.207 114.554 0.242 0.000 2.869 221 T HA 0.182 4.531 4.350 -0.002 0.000 0.295 221 T C 0.586 175.423 174.700 0.227 0.000 0.987 221 T CA -0.299 61.992 62.100 0.319 0.000 1.109 221 T CB 0.852 70.096 68.868 0.626 0.000 0.932 221 T HN 0.239 nan 8.240 nan 0.000 0.518 222 R N 2.129 122.723 120.500 0.156 0.000 2.343 222 R HA 0.188 4.527 4.340 -0.002 0.000 0.326 222 R C -0.251 176.174 176.300 0.207 0.000 1.055 222 R CA -0.263 55.909 56.100 0.120 0.000 0.961 222 R CB -0.772 29.545 30.300 0.029 0.000 0.978 222 R HN 0.918 nan 8.270 nan 0.000 0.443 223 C N 5.469 124.916 119.300 0.245 0.000 3.514 223 C HA -0.161 4.298 4.460 -0.002 0.000 0.286 223 C C 1.228 176.433 174.990 0.358 0.000 1.302 223 C CA 0.129 59.339 59.018 0.321 0.000 2.239 223 C CB -2.952 25.044 27.740 0.427 0.000 1.429 223 C HN 1.007 nan 8.230 nan 0.000 0.565 224 F N 1.860 121.940 119.950 0.216 0.000 2.095 224 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 224 F C 1.960 177.876 175.800 0.194 0.000 1.104 224 F CA 2.289 60.414 58.000 0.209 0.000 1.232 224 F CB -0.047 39.068 39.000 0.192 0.000 0.987 224 F HN 0.450 nan 8.300 nan 0.000 0.475 225 D N -0.196 120.373 120.400 0.282 0.000 2.149 225 D HA -0.188 4.451 4.640 -0.002 0.000 0.194 225 D C 2.440 178.751 176.300 0.018 0.000 1.001 225 D CA 1.800 55.888 54.000 0.147 0.000 0.849 225 D CB -0.542 40.387 40.800 0.215 0.000 0.939 225 D HN 0.266 nan 8.370 nan 0.000 0.449 226 S N -0.507 115.244 115.700 0.084 0.000 2.428 226 S HA -0.103 4.366 4.470 -0.002 0.000 0.230 226 S C 2.043 176.599 174.600 -0.073 0.000 1.014 226 S CA 1.396 59.570 58.200 -0.044 0.000 0.957 226 S CB -0.264 62.900 63.200 -0.061 0.000 0.784 226 S HN 0.525 nan 8.310 nan 0.000 0.499 227 T N -0.076 114.517 114.554 0.064 0.000 3.035 227 T HA 0.084 4.433 4.350 -0.002 0.000 0.268 227 T C 0.677 175.296 174.700 -0.134 0.000 1.109 227 T CA 0.134 62.266 62.100 0.053 0.000 1.119 227 T CB -0.509 68.387 68.868 0.046 0.000 0.900 227 T HN 0.064 nan 8.240 nan 0.000 0.503 228 V N 3.927 123.684 119.914 -0.262 0.000 2.479 228 V HA 0.308 4.427 4.120 -0.002 0.000 0.281 228 V C 1.190 177.209 176.094 -0.125 0.000 1.031 228 V CA -0.251 61.909 62.300 -0.233 0.000 1.038 228 V CB 0.078 31.759 31.823 -0.237 0.000 0.981 228 V HN 0.714 nan 8.190 nan 0.000 0.478 229 T N 1.015 115.521 114.554 -0.080 0.000 2.862 229 T HA 0.280 4.629 4.350 -0.002 0.000 0.276 229 T C 1.054 175.729 174.700 -0.043 0.000 0.974 229 T CA -0.229 61.836 62.100 -0.058 0.000 0.966 229 T CB 1.419 70.265 68.868 -0.036 0.000 1.072 229 T HN 0.692 nan 8.240 nan 0.000 0.538 230 E N 0.228 120.406 120.200 -0.035 0.000 2.110 230 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 230 E C 1.865 178.460 176.600 -0.009 0.000 0.988 230 E CA 1.295 57.684 56.400 -0.019 0.000 0.804 230 E CB -0.191 29.500 29.700 -0.015 0.000 0.745 230 E HN 0.706 nan 8.360 nan 0.000 0.458 231 N N 0.880 119.571 118.700 -0.014 0.000 2.120 231 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 231 N C 1.374 176.889 175.510 0.008 0.000 1.024 231 N CA 1.737 54.783 53.050 -0.007 0.000 0.852 231 N CB -0.104 38.370 38.487 -0.023 0.000 1.003 231 N HN 0.150 nan 8.380 nan 0.000 0.424 232 D N 0.057 120.461 120.400 0.007 0.000 2.104 232 D HA -0.136 4.503 4.640 -0.002 0.000 0.194 232 D C 1.922 178.226 176.300 0.006 0.000 0.994 232 D CA 0.982 54.999 54.000 0.027 0.000 0.830 232 D CB -0.306 40.501 40.800 0.012 0.000 0.959 232 D HN 0.395 nan 8.370 nan 0.000 0.452 233 I N 0.434 121.003 120.570 -0.001 0.000 2.315 233 I HA -0.177 3.992 4.170 -0.002 0.000 0.248 233 I C 2.447 178.565 176.117 0.002 0.000 1.117 233 I CA 0.891 62.194 61.300 0.004 0.000 1.404 233 I CB -0.015 38.006 38.000 0.035 0.000 1.071 233 I HN -0.111 nan 8.210 nan 0.000 0.419 234 R N -0.212 120.291 120.500 0.006 0.000 2.115 234 R HA -0.052 4.287 4.340 -0.002 0.000 0.226 234 R C 2.296 178.581 176.300 -0.025 0.000 1.100 234 R CA 0.865 56.966 56.100 0.003 0.000 0.980 234 R CB -0.243 30.062 30.300 0.008 0.000 0.875 234 R HN 0.204 nan 8.270 nan 0.000 0.445 235 V N 1.387 121.288 119.914 -0.022 0.000 2.307 235 V HA -0.234 3.885 4.120 -0.002 0.000 0.245 235 V C 1.876 177.893 176.094 -0.128 0.000 1.045 235 V CA 1.828 64.109 62.300 -0.031 0.000 1.024 235 V CB -0.366 31.481 31.823 0.040 0.000 0.651 235 V HN 0.335 nan 8.190 nan 0.000 0.449 236 E N -0.202 119.889 120.200 -0.180 0.000 2.070 236 E HA -0.278 4.071 4.350 -0.002 0.000 0.197 236 E C 2.342 178.530 176.600 -0.686 0.000 1.004 236 E CA 1.460 57.606 56.400 -0.424 0.000 0.805 236 E CB -0.237 29.241 29.700 -0.371 0.000 0.744 236 E HN 0.560 nan 8.360 nan 0.000 0.451 237 E N 0.723 120.720 120.200 -0.339 0.000 2.118 237 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 237 E C 2.109 178.654 176.600 -0.092 0.000 0.992 237 E CA 1.592 57.913 56.400 -0.133 0.000 0.804 237 E CB 0.019 29.745 29.700 0.044 0.000 0.741 237 E HN 0.268 nan 8.360 nan 0.000 0.458 238 S N 0.098 115.735 115.700 -0.104 0.000 2.406 238 S HA -0.083 4.386 4.470 -0.002 0.000 0.228 238 S C 2.200 176.761 174.600 -0.064 0.000 1.020 238 S CA 0.725 58.894 58.200 -0.052 0.000 0.965 238 S CB -0.529 62.648 63.200 -0.037 0.000 0.798 238 S HN 0.262 nan 8.310 nan 0.000 0.488 239 I N 0.761 121.244 120.570 -0.145 0.000 2.127 239 I HA -0.210 3.959 4.170 -0.002 0.000 0.241 239 I C 2.426 178.544 176.117 0.002 0.000 1.075 239 I CA 1.823 63.054 61.300 -0.115 0.000 1.334 239 I CB -0.620 37.267 38.000 -0.189 0.000 1.040 239 I HN 0.304 nan 8.210 nan 0.000 0.405 240 Y N 0.326 120.618 120.300 -0.013 0.000 2.256 240 Y HA -0.266 4.283 4.550 -0.002 0.000 0.288 240 Y C 2.600 178.500 175.900 -0.000 0.000 1.155 240 Y CA 0.240 58.335 58.100 -0.009 0.000 1.203 240 Y CB -0.261 38.204 38.460 0.009 0.000 0.980 240 Y HN 0.270 nan 8.280 nan 0.000 0.530 241 Q N -0.934 118.954 119.800 0.148 0.000 2.432 241 Q HA -0.076 4.263 4.340 -0.002 0.000 0.205 241 Q C 2.185 178.216 176.000 0.051 0.000 0.945 241 Q CA 0.512 56.367 55.803 0.087 0.000 0.924 241 Q CB -0.321 28.454 28.738 0.062 0.000 1.016 241 Q HN 0.559 nan 8.270 nan 0.000 0.503 242 C N 0.339 119.664 119.300 0.042 0.000 2.432 242 C HA -0.038 4.421 4.460 -0.002 0.000 0.280 242 C C 1.635 176.639 174.990 0.024 0.000 1.353 242 C CA -0.605 58.427 59.018 0.023 0.000 1.766 242 C CB -0.651 27.094 27.740 0.009 0.000 1.924 242 C HN 0.415 nan 8.230 nan 0.000 0.509 243 C N 1.978 121.301 119.300 0.038 0.000 2.741 243 C HA 0.068 4.527 4.460 -0.002 0.000 0.403 243 C C 0.581 175.584 174.990 0.021 0.000 1.282 243 C CA -0.068 58.965 59.018 0.025 0.000 2.053 243 C CB -0.369 27.389 27.740 0.030 0.000 2.731 243 C HN 0.506 nan 8.230 nan 0.000 0.680 244 D N 1.819 122.226 120.400 0.011 0.000 2.352 244 D HA 0.445 5.084 4.640 -0.002 0.000 0.245 244 D C -0.564 175.745 176.300 0.015 0.000 1.224 244 D CA 0.308 54.315 54.000 0.011 0.000 0.879 244 D CB -0.021 40.782 40.800 0.005 0.000 1.057 244 D HN 0.376 nan 8.370 nan 0.000 0.491 245 L N 1.987 123.224 121.223 0.023 0.000 2.341 245 L HA 0.674 5.013 4.340 -0.002 0.000 0.267 245 L C 0.479 177.369 176.870 0.033 0.000 1.009 245 L CA -1.469 53.389 54.840 0.030 0.000 0.819 245 L CB 1.794 43.878 42.059 0.042 0.000 1.323 245 L HN 0.299 nan 8.230 nan 0.000 0.425 246 A N 1.923 124.767 122.820 0.040 0.000 2.445 246 A HA 0.352 4.671 4.320 -0.002 0.000 0.242 246 A C -1.686 175.929 177.584 0.052 0.000 1.075 246 A CA -0.943 51.120 52.037 0.045 0.000 0.777 246 A CB -0.171 18.861 19.000 0.054 0.000 1.013 246 A HN 0.622 nan 8.150 nan 0.000 0.493 247 P HA -0.220 nan 4.420 nan 0.000 0.216 247 P C 1.152 178.478 177.300 0.044 0.000 1.157 247 P CA 1.760 64.881 63.100 0.036 0.000 0.880 247 P CB 0.120 31.837 31.700 0.028 0.000 0.791 248 E N -0.837 119.407 120.200 0.074 0.000 2.077 248 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 248 E C 2.098 178.773 176.600 0.124 0.000 0.989 248 E CA 1.148 57.611 56.400 0.105 0.000 0.800 248 E CB -0.450 29.379 29.700 0.215 0.000 0.746 248 E HN 0.132 nan 8.360 nan 0.000 0.452 249 A N 1.586 124.500 122.820 0.155 0.000 1.908 249 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 249 A C 2.059 179.693 177.584 0.084 0.000 1.181 249 A CA 1.405 53.537 52.037 0.158 0.000 0.627 249 A CB -0.446 18.627 19.000 0.122 0.000 0.818 249 A HN 0.123 nan 8.150 nan 0.000 0.445 250 R N -1.154 119.379 120.500 0.055 0.000 2.081 250 R HA -0.183 4.156 4.340 -0.002 0.000 0.235 250 R C 2.487 178.791 176.300 0.006 0.000 1.131 250 R CA 1.675 57.798 56.100 0.038 0.000 0.960 250 R CB -0.315 30.003 30.300 0.030 0.000 0.856 250 R HN 0.667 nan 8.270 nan 0.000 0.436 251 Q N 0.819 120.602 119.800 -0.028 0.000 2.046 251 Q HA -0.063 4.276 4.340 -0.002 0.000 0.200 251 Q C 1.999 177.913 176.000 -0.143 0.000 0.975 251 Q CA 1.932 57.686 55.803 -0.081 0.000 0.836 251 Q CB -0.221 28.455 28.738 -0.103 0.000 0.896 251 Q HN 0.324 nan 8.270 nan 0.000 0.428 252 A N 0.131 122.827 122.820 -0.207 0.000 1.933 252 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 252 A C 2.126 179.641 177.584 -0.115 0.000 1.175 252 A CA 1.485 53.338 52.037 -0.307 0.000 0.628 252 A CB -0.729 17.954 19.000 -0.528 0.000 0.814 252 A HN 0.489 nan 8.150 nan 0.000 0.444 253 I N -0.562 120.006 120.570 -0.004 0.000 2.252 253 I HA -0.247 3.921 4.170 -0.002 0.000 0.245 253 I C 2.541 178.695 176.117 0.062 0.000 1.102 253 I CA 1.757 63.104 61.300 0.079 0.000 1.385 253 I CB -0.201 37.880 38.000 0.134 0.000 1.064 253 I HN 0.385 nan 8.210 nan 0.000 0.414 254 K N 0.579 120.992 120.400 0.021 0.000 2.026 254 K HA -0.238 4.081 4.320 -0.002 0.000 0.208 254 K C 2.367 178.942 176.600 -0.042 0.000 1.048 254 K CA 2.022 58.312 56.287 0.005 0.000 0.929 254 K CB -0.169 32.325 32.500 -0.009 0.000 0.713 254 K HN 0.198 nan 8.250 nan 0.000 0.439 255 S N 0.821 116.467 115.700 -0.090 0.000 2.348 255 S HA -0.125 4.343 4.470 -0.002 0.000 0.221 255 S C 2.088 176.591 174.600 -0.162 0.000 1.033 255 S CA 1.260 59.385 58.200 -0.125 0.000 1.010 255 S CB -0.388 62.710 63.200 -0.169 0.000 0.891 255 S HN 0.387 nan 8.310 nan 0.000 0.442 256 L N 0.853 121.952 121.223 -0.207 0.000 2.081 256 L HA -0.136 4.202 4.340 -0.002 0.000 0.212 256 L C 2.866 179.436 176.870 -0.499 0.000 1.080 256 L CA 1.725 56.331 54.840 -0.389 0.000 0.754 256 L CB -1.116 40.693 42.059 -0.417 0.000 0.893 256 L HN 0.377 nan 8.230 nan 0.000 0.433 257 T N -1.115 113.340 114.554 -0.166 0.000 2.674 257 T HA -0.155 4.194 4.350 -0.002 0.000 0.265 257 T C 1.834 176.523 174.700 -0.018 0.000 1.039 257 T CA 1.197 63.320 62.100 0.039 0.000 1.150 257 T CB -0.081 68.876 68.868 0.148 0.000 0.864 257 T HN 0.260 nan 8.240 nan 0.000 0.427 258 E N 0.932 121.107 120.200 -0.042 0.000 2.106 258 E HA -0.020 4.329 4.350 -0.002 0.000 0.192 258 E C 2.293 178.864 176.600 -0.049 0.000 0.984 258 E CA 1.030 57.411 56.400 -0.032 0.000 0.806 258 E CB -0.089 29.591 29.700 -0.034 0.000 0.750 258 E HN 0.443 nan 8.360 nan 0.000 0.458 259 R N -0.841 119.601 120.500 -0.096 0.000 2.282 259 R HA 0.147 4.486 4.340 -0.002 0.000 0.195 259 R C 1.778 178.010 176.300 -0.113 0.000 0.909 259 R CA 0.163 56.210 56.100 -0.089 0.000 1.039 259 R CB 0.392 30.633 30.300 -0.100 0.000 1.015 259 R HN 0.030 nan 8.270 nan 0.000 0.513 260 L N -2.137 118.978 121.223 -0.180 0.000 2.678 260 L HA 0.213 4.552 4.340 -0.002 0.000 0.211 260 L C 1.158 178.006 176.870 -0.037 0.000 1.043 260 L CA 0.735 55.475 54.840 -0.167 0.000 0.881 260 L CB -0.021 41.870 42.059 -0.278 0.000 1.361 260 L HN -0.129 nan 8.230 nan 0.000 0.484 261 Y N 1.205 121.504 120.300 -0.001 0.000 2.220 261 Y HA 0.012 4.561 4.550 -0.002 0.000 0.291 261 Y C 2.498 178.383 175.900 -0.026 0.000 1.129 261 Y CA 1.414 59.518 58.100 0.006 0.000 1.161 261 Y CB -0.994 37.492 38.460 0.043 0.000 0.997 261 Y HN 0.326 nan 8.280 nan 0.000 0.522 262 I N -2.446 118.190 120.570 0.109 0.000 2.493 262 I HA 0.277 4.445 4.170 -0.002 0.000 0.254 262 I C 1.081 177.178 176.117 -0.033 0.000 1.160 262 I CA 1.191 62.511 61.300 0.033 0.000 1.445 262 I CB -0.441 37.575 38.000 0.026 0.000 1.086 262 I HN 0.118 nan 8.210 nan 0.000 0.433 263 G N -0.604 108.154 108.800 -0.069 0.000 2.313 263 G HA2 0.504 4.463 3.960 -0.002 0.000 0.296 263 G HA3 0.504 4.463 3.960 -0.002 0.000 0.296 263 G C -0.931 173.785 174.900 -0.307 0.000 1.356 263 G CA -0.271 44.704 45.100 -0.209 0.000 0.833 263 G HN 0.672 nan 8.290 nan 0.000 0.552 264 G N -0.956 107.422 108.800 -0.702 0.000 2.315 264 G HA2 0.752 4.711 3.960 -0.002 0.000 0.294 264 G HA3 0.752 4.711 3.960 -0.002 0.000 0.294 264 G C -3.474 170.827 174.900 -0.997 0.000 1.300 264 G CA 0.028 44.695 45.100 -0.721 0.000 0.843 264 G HN 0.755 nan 8.290 nan 0.000 0.527 265 P HA 0.550 nan 4.420 nan 0.000 0.277 265 P C -0.616 176.602 177.300 -0.137 0.000 1.240 265 P CA -0.283 62.722 63.100 -0.158 0.000 0.798 265 P CB 1.310 33.046 31.700 0.060 0.000 0.979 266 L N 1.374 122.554 121.223 -0.071 0.000 2.334 266 L HA 0.656 4.995 4.340 -0.002 0.000 0.276 266 L C 0.453 177.328 176.870 0.008 0.000 1.014 266 L CA -0.316 54.505 54.840 -0.031 0.000 0.815 266 L CB 1.819 43.892 42.059 0.022 0.000 1.268 266 L HN 0.267 nan 8.230 nan 0.000 0.428 267 T N 0.723 115.269 114.554 -0.015 0.000 2.921 267 T HA 0.318 4.667 4.350 -0.002 0.000 0.297 267 T C -0.495 174.194 174.700 -0.018 0.000 1.013 267 T CA -0.838 61.258 62.100 -0.007 0.000 0.990 267 T CB 1.661 70.513 68.868 -0.026 0.000 1.023 267 T HN 0.740 nan 8.240 nan 0.000 0.447 268 N N 0.597 119.302 118.700 0.009 0.000 2.364 268 N HA 0.161 4.900 4.740 -0.002 0.000 0.264 268 N C 1.500 177.006 175.510 -0.006 0.000 1.263 268 N CA -0.131 52.923 53.050 0.008 0.000 0.959 268 N CB 0.127 38.630 38.487 0.027 0.000 1.204 268 N HN 0.440 nan 8.380 nan 0.000 0.550 269 S N -1.661 114.044 115.700 0.008 0.000 2.469 269 S HA -0.097 4.372 4.470 -0.002 0.000 0.238 269 S C 0.635 175.240 174.600 0.007 0.000 0.998 269 S CA 0.644 58.854 58.200 0.015 0.000 0.957 269 S CB -0.420 62.801 63.200 0.036 0.000 0.764 269 S HN 0.578 nan 8.310 nan 0.000 0.514 270 K N 1.121 121.525 120.400 0.005 0.000 2.681 270 K HA 0.289 4.608 4.320 -0.002 0.000 0.211 270 K C 0.945 177.543 176.600 -0.004 0.000 1.075 270 K CA 0.281 56.569 56.287 0.002 0.000 1.141 270 K CB -0.017 32.488 32.500 0.007 0.000 0.896 270 K HN 0.464 nan 8.250 nan 0.000 0.470 271 G N 2.143 110.936 108.800 -0.012 0.000 2.296 271 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.282 271 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.282 271 G C -0.132 174.766 174.900 -0.003 0.000 1.014 271 G CA 0.613 45.704 45.100 -0.016 0.000 0.812 271 G HN 0.461 nan 8.290 nan 0.000 0.508 272 Q N -0.787 119.017 119.800 0.008 0.000 2.235 272 Q HA 0.393 4.732 4.340 -0.002 0.000 0.256 272 Q C -0.006 176.013 176.000 0.032 0.000 0.951 272 Q CA -0.991 54.824 55.803 0.020 0.000 0.890 272 Q CB 0.979 29.732 28.738 0.025 0.000 1.279 272 Q HN 0.170 nan 8.270 nan 0.000 0.444 273 N N 0.814 119.538 118.700 0.040 0.000 2.402 273 N HA 0.038 4.777 4.740 -0.002 0.000 0.252 273 N C -0.170 175.391 175.510 0.086 0.000 1.118 273 N CA -0.070 53.013 53.050 0.055 0.000 0.945 273 N CB 0.340 38.858 38.487 0.051 0.000 1.147 273 N HN 0.590 nan 8.380 nan 0.000 0.495 274 C N 2.257 121.624 119.300 0.111 0.000 2.468 274 C HA 0.399 4.858 4.460 -0.002 0.000 0.277 274 C C 1.346 176.484 174.990 0.247 0.000 1.400 274 C CA 0.894 60.032 59.018 0.200 0.000 1.770 274 C CB -1.510 26.381 27.740 0.253 0.000 1.905 274 C HN 0.896 nan 8.230 nan 0.000 0.519 275 G N -1.882 106.993 108.800 0.125 0.000 2.302 275 G HA2 0.220 4.179 3.960 -0.002 0.000 0.264 275 G HA3 0.220 4.179 3.960 -0.002 0.000 0.264 275 G C -1.960 172.953 174.900 0.022 0.000 1.335 275 G CA -0.503 44.618 45.100 0.035 0.000 0.982 275 G HN 0.019 nan 8.290 nan 0.000 0.473 276 Y N 0.602 120.758 120.300 -0.240 0.000 2.512 276 Y HA 0.800 5.349 4.550 -0.002 0.000 0.348 276 Y C 0.168 175.899 175.900 -0.282 0.000 0.990 276 Y CA -0.861 57.117 58.100 -0.205 0.000 1.033 276 Y CB 2.085 40.445 38.460 -0.167 0.000 1.259 276 Y HN 0.729 nan 8.280 nan 0.000 0.461 277 R N 4.224 124.381 120.500 -0.571 0.000 2.494 277 R HA 0.565 4.904 4.340 -0.002 0.000 0.305 277 R C -0.871 175.138 176.300 -0.485 0.000 0.959 277 R CA -0.607 55.147 56.100 -0.576 0.000 0.864 277 R CB 0.995 31.022 30.300 -0.455 0.000 1.159 277 R HN 0.896 nan 8.270 nan 0.000 0.446 278 R N 3.290 123.534 120.500 -0.426 0.000 2.690 278 R HA 0.220 4.559 4.340 -0.002 0.000 0.419 278 R C -0.568 175.573 176.300 -0.264 0.000 1.090 278 R CA -0.263 55.698 56.100 -0.232 0.000 1.064 278 R CB 0.517 30.749 30.300 -0.114 0.000 1.391 278 R HN 0.805 nan 8.270 nan 0.000 0.586 279 C N -1.859 117.233 119.300 -0.346 0.000 3.311 279 C HA 0.616 5.075 4.460 -0.002 0.000 0.366 279 C C -0.487 174.401 174.990 -0.171 0.000 1.694 279 C CA -1.449 57.407 59.018 -0.269 0.000 1.244 279 C CB 1.235 28.756 27.740 -0.365 0.000 2.038 279 C HN 0.369 nan 8.230 nan 0.000 0.436 280 R N 1.251 121.694 120.500 -0.094 0.000 2.442 280 R HA 0.542 4.880 4.340 -0.002 0.000 0.291 280 R C 0.121 176.445 176.300 0.039 0.000 1.069 280 R CA 0.842 56.939 56.100 -0.005 0.000 1.022 280 R CB 0.157 30.479 30.300 0.037 0.000 0.976 280 R HN 1.224 nan 8.270 nan 0.000 0.443 281 A N 3.340 126.201 122.820 0.069 0.000 2.401 281 A HA 0.196 4.515 4.320 -0.002 0.000 0.259 281 A C 0.947 178.616 177.584 0.142 0.000 1.103 281 A CA 0.167 52.272 52.037 0.114 0.000 0.789 281 A CB 0.399 19.477 19.000 0.131 0.000 1.035 281 A HN 1.018 nan 8.150 nan 0.000 0.491 282 S N 1.688 117.490 115.700 0.171 0.000 2.562 282 S HA 0.132 4.601 4.470 -0.002 0.000 0.221 282 S C 1.068 175.765 174.600 0.162 0.000 0.975 282 S CA 0.708 59.010 58.200 0.169 0.000 0.918 282 S CB 0.075 63.384 63.200 0.182 0.000 0.772 282 S HN 1.268 nan 8.310 nan 0.000 0.531 283 G N 1.471 110.387 108.800 0.194 0.000 3.899 283 G HA2 0.497 4.455 3.960 -0.002 0.000 0.293 283 G HA3 0.497 4.455 3.960 -0.002 0.000 0.293 283 G C 0.013 175.035 174.900 0.203 0.000 1.054 283 G CA 0.105 45.334 45.100 0.214 0.000 0.846 283 G HN 0.584 nan 8.290 nan 0.000 0.525 284 V N -2.580 117.435 119.914 0.169 0.000 2.994 284 V HA 0.604 4.723 4.120 -0.002 0.000 0.318 284 V C 1.460 177.616 176.094 0.104 0.000 1.085 284 V CA -0.923 61.486 62.300 0.182 0.000 0.998 284 V CB 1.736 33.722 31.823 0.271 0.000 1.063 284 V HN 0.021 nan 8.190 nan 0.000 0.447 285 L N 2.281 123.573 121.223 0.114 0.000 2.083 285 L HA -0.047 4.292 4.340 -0.002 0.000 0.209 285 L C 2.382 179.237 176.870 -0.026 0.000 1.083 285 L CA 2.987 57.858 54.840 0.052 0.000 0.752 285 L CB -0.658 41.453 42.059 0.086 0.000 0.899 285 L HN 1.085 nan 8.230 nan 0.000 0.433 286 T N -5.458 109.040 114.554 -0.094 0.000 3.148 286 T HA -0.018 4.331 4.350 -0.002 0.000 0.253 286 T C 1.531 176.186 174.700 -0.074 0.000 1.134 286 T CA 0.807 62.819 62.100 -0.147 0.000 1.051 286 T CB -0.777 67.881 68.868 -0.349 0.000 0.959 286 T HN 0.301 nan 8.240 nan 0.000 0.525 287 T N 2.016 116.553 114.554 -0.029 0.000 2.674 287 T HA -0.136 4.213 4.350 -0.002 0.000 0.265 287 T C 2.271 177.016 174.700 0.075 0.000 1.039 287 T CA 1.725 63.848 62.100 0.038 0.000 1.150 287 T CB -0.617 68.294 68.868 0.070 0.000 0.864 287 T HN 0.588 nan 8.240 nan 0.000 0.427 288 S N 0.078 115.795 115.700 0.028 0.000 2.368 288 S HA -0.135 4.334 4.470 -0.002 0.000 0.224 288 S C 2.458 177.127 174.600 0.115 0.000 1.029 288 S CA 1.404 59.622 58.200 0.030 0.000 0.988 288 S CB -0.925 62.165 63.200 -0.182 0.000 0.838 288 S HN 0.673 nan 8.310 nan 0.000 0.462 289 C N 1.284 120.629 119.300 0.075 0.000 2.466 289 C HA 0.224 4.683 4.460 -0.002 0.000 0.278 289 C C 2.837 177.918 174.990 0.151 0.000 1.288 289 C CA 0.925 60.016 59.018 0.122 0.000 1.722 289 C CB -1.789 25.972 27.740 0.036 0.000 2.017 289 C HN 0.676 nan 8.230 nan 0.000 0.488 290 G N 0.855 109.740 108.800 0.141 0.000 2.433 290 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.216 290 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.216 290 G C 1.508 176.528 174.900 0.200 0.000 1.186 290 G CA 1.115 46.298 45.100 0.138 0.000 0.779 290 G HN 0.584 nan 8.290 nan 0.000 0.543 291 N N 0.405 119.257 118.700 0.253 0.000 2.104 291 N HA -0.093 4.646 4.740 -0.002 0.000 0.190 291 N C 2.379 178.008 175.510 0.198 0.000 1.024 291 N CA 1.686 54.957 53.050 0.369 0.000 0.853 291 N CB -0.770 37.887 38.487 0.283 0.000 1.008 291 N HN 0.258 nan 8.380 nan 0.000 0.424 292 T N 1.502 116.171 114.554 0.193 0.000 2.737 292 T HA 0.004 4.353 4.350 -0.002 0.000 0.265 292 T C 2.132 176.943 174.700 0.184 0.000 1.038 292 T CA 0.614 62.830 62.100 0.192 0.000 1.144 292 T CB -0.296 68.772 68.868 0.333 0.000 0.866 292 T HN 0.128 nan 8.240 nan 0.000 0.434 293 L N 0.543 121.858 121.223 0.153 0.000 2.083 293 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 293 L C 2.861 179.833 176.870 0.170 0.000 1.083 293 L CA 1.169 56.074 54.840 0.108 0.000 0.752 293 L CB -0.695 41.384 42.059 0.034 0.000 0.899 293 L HN 0.298 nan 8.230 nan 0.000 0.433 294 T N -1.688 112.992 114.554 0.210 0.000 2.809 294 T HA -0.194 4.155 4.350 -0.002 0.000 0.260 294 T C 1.992 176.879 174.700 0.310 0.000 1.039 294 T CA 1.261 63.513 62.100 0.254 0.000 1.141 294 T CB -0.324 68.752 68.868 0.346 0.000 0.869 294 T HN 0.474 nan 8.240 nan 0.000 0.437 295 C N 0.885 120.393 119.300 0.346 0.000 2.413 295 C HA -0.151 4.308 4.460 -0.002 0.000 0.277 295 C C 2.382 177.481 174.990 0.182 0.000 1.228 295 C CA 0.941 60.099 59.018 0.233 0.000 1.731 295 C CB -1.471 26.269 27.740 0.000 0.000 2.042 295 C HN 0.664 nan 8.230 nan 0.000 0.468 296 Y N 1.206 121.545 120.300 0.065 0.000 2.151 296 Y HA -0.199 4.350 4.550 -0.002 0.000 0.284 296 Y C 2.176 178.081 175.900 0.008 0.000 1.166 296 Y CA 2.298 60.422 58.100 0.039 0.000 1.163 296 Y CB -0.601 37.876 38.460 0.029 0.000 0.974 296 Y HN 0.397 nan 8.280 nan 0.000 0.511 297 L N 0.876 122.156 121.223 0.095 0.000 2.027 297 L HA -0.150 4.189 4.340 -0.002 0.000 0.206 297 L C 2.096 178.851 176.870 -0.191 0.000 1.074 297 L CA 1.992 56.768 54.840 -0.107 0.000 0.745 297 L CB -0.819 41.154 42.059 -0.142 0.000 0.898 297 L HN 0.137 nan 8.230 nan 0.000 0.433 298 K N -0.324 120.046 120.400 -0.050 0.000 2.057 298 K HA -0.009 4.310 4.320 -0.002 0.000 0.206 298 K C 2.113 178.723 176.600 0.017 0.000 1.050 298 K CA 1.214 57.495 56.287 -0.009 0.000 0.935 298 K CB -0.408 32.196 32.500 0.172 0.000 0.715 298 K HN 0.476 nan 8.250 nan 0.000 0.439 299 A N 1.289 124.110 122.820 0.002 0.000 1.898 299 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 299 A C 2.178 179.784 177.584 0.038 0.000 1.181 299 A CA 1.862 53.931 52.037 0.052 0.000 0.620 299 A CB -0.518 18.553 19.000 0.118 0.000 0.819 299 A HN 0.211 nan 8.150 nan 0.000 0.442 300 S N 0.436 116.036 115.700 -0.167 0.000 2.382 300 S HA -0.024 4.445 4.470 -0.002 0.000 0.228 300 S C 2.253 176.800 174.600 -0.089 0.000 1.027 300 S CA 1.131 59.210 58.200 -0.201 0.000 0.991 300 S CB -0.525 62.425 63.200 -0.417 0.000 0.823 300 S HN 0.798 nan 8.310 nan 0.000 0.469 301 A N 1.765 124.540 122.820 -0.075 0.000 1.902 301 A HA 0.167 4.486 4.320 -0.002 0.000 0.217 301 A C 2.374 180.029 177.584 0.118 0.000 1.181 301 A CA 1.616 53.673 52.037 0.033 0.000 0.623 301 A CB -1.072 17.924 19.000 -0.006 0.000 0.818 301 A HN 0.538 nan 8.150 nan 0.000 0.443 302 A N -1.101 121.796 122.820 0.127 0.000 1.969 302 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 302 A C 2.229 179.893 177.584 0.134 0.000 1.169 302 A CA 1.497 53.511 52.037 -0.038 0.000 0.635 302 A CB -1.188 17.433 19.000 -0.632 0.000 0.810 302 A HN 0.598 nan 8.150 nan 0.000 0.445 303 C N -0.647 118.808 119.300 0.258 0.000 2.425 303 C HA -0.091 4.368 4.460 -0.002 0.000 0.277 303 C C 2.843 177.855 174.990 0.037 0.000 1.280 303 C CA 1.058 60.212 59.018 0.226 0.000 1.744 303 C CB -1.281 26.534 27.740 0.124 0.000 1.989 303 C HN 0.583 nan 8.230 nan 0.000 0.491 304 R N 1.028 121.464 120.500 -0.106 0.000 2.073 304 R HA -0.034 4.305 4.340 -0.002 0.000 0.229 304 R C 2.450 178.485 176.300 -0.442 0.000 1.120 304 R CA 1.433 57.340 56.100 -0.322 0.000 0.967 304 R CB -0.546 29.431 30.300 -0.539 0.000 0.862 304 R HN 0.535 nan 8.270 nan 0.000 0.436 305 A N 1.626 124.222 122.820 -0.373 0.000 1.877 305 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 305 A C 2.343 179.917 177.584 -0.016 0.000 1.186 305 A CA 1.751 53.720 52.037 -0.113 0.000 0.620 305 A CB -0.579 18.427 19.000 0.010 0.000 0.822 305 A HN 0.377 nan 8.150 nan 0.000 0.443 306 A N -1.332 121.501 122.820 0.023 0.000 2.168 306 A HA 0.107 4.426 4.320 -0.002 0.000 0.215 306 A C 1.119 178.732 177.584 0.049 0.000 1.152 306 A CA 1.193 53.274 52.037 0.074 0.000 0.716 306 A CB -0.486 18.626 19.000 0.186 0.000 0.794 306 A HN 0.544 nan 8.150 nan 0.000 0.465 307 K N -1.345 119.065 120.400 0.016 0.000 3.071 307 K HA -0.159 4.159 4.320 -0.002 0.000 0.265 307 K C -0.796 175.818 176.600 0.023 0.000 1.060 307 K CA 0.421 56.715 56.287 0.011 0.000 0.767 307 K CB -2.018 30.493 32.500 0.020 0.000 1.241 307 K HN 0.549 nan 8.250 nan 0.000 0.486 308 L N 1.035 122.280 121.223 0.036 0.000 2.426 308 L HA 0.087 4.426 4.340 -0.002 0.000 0.271 308 L C 0.993 177.870 176.870 0.011 0.000 1.169 308 L CA 0.099 54.960 54.840 0.035 0.000 0.836 308 L CB 0.595 42.690 42.059 0.060 0.000 1.112 308 L HN 0.242 nan 8.230 nan 0.000 0.465 309 Q N 2.716 122.517 119.800 0.002 0.000 2.256 309 Q HA 0.054 4.393 4.340 -0.002 0.000 0.254 309 Q C -0.433 175.551 176.000 -0.026 0.000 0.916 309 Q CA -0.578 55.219 55.803 -0.010 0.000 0.932 309 Q CB 0.926 29.657 28.738 -0.013 0.000 1.207 309 Q HN 0.561 nan 8.270 nan 0.000 0.426 310 D N 2.153 122.537 120.400 -0.025 0.000 2.803 310 D HA -0.190 4.449 4.640 -0.002 0.000 0.233 310 D C -1.499 174.773 176.300 -0.047 0.000 1.182 310 D CA 0.353 54.331 54.000 -0.036 0.000 0.726 310 D CB -1.080 39.691 40.800 -0.048 0.000 0.987 310 D HN 0.496 nan 8.370 nan 0.000 0.412 311 C N 1.196 120.476 119.300 -0.034 0.000 2.514 311 C HA 0.608 5.067 4.460 -0.002 0.000 0.392 311 C C 0.650 175.620 174.990 -0.033 0.000 1.294 311 C CA 0.063 59.055 59.018 -0.043 0.000 1.957 311 C CB 0.436 28.159 27.740 -0.028 0.000 2.541 311 C HN 0.489 nan 8.230 nan 0.000 0.569 312 T N 6.552 121.076 114.554 -0.050 0.000 2.861 312 T HA 0.531 4.880 4.350 -0.002 0.000 0.287 312 T C -0.580 174.120 174.700 -0.001 0.000 1.003 312 T CA -0.368 61.730 62.100 -0.002 0.000 0.977 312 T CB 1.260 70.100 68.868 -0.046 0.000 0.996 312 T HN 0.565 nan 8.240 nan 0.000 0.448 313 M N 3.040 122.699 119.600 0.099 0.000 2.465 313 M HA 0.594 5.073 4.480 -0.002 0.000 0.316 313 M C -1.493 174.946 176.300 0.231 0.000 1.121 313 M CA -1.072 54.283 55.300 0.092 0.000 0.934 313 M CB 2.328 34.972 32.600 0.072 0.000 1.692 313 M HN 0.345 nan 8.290 nan 0.000 0.444 314 L N 3.459 124.780 121.223 0.165 0.000 2.376 314 L HA 0.687 5.026 4.340 -0.002 0.000 0.275 314 L C -1.465 175.440 176.870 0.058 0.000 0.987 314 L CA -0.499 54.444 54.840 0.172 0.000 0.828 314 L CB 1.819 44.016 42.059 0.229 0.000 1.249 314 L HN 0.487 nan 8.230 nan 0.000 0.409 315 V N 4.464 124.396 119.914 0.030 0.000 2.531 315 V HA 0.571 4.690 4.120 -0.002 0.000 0.301 315 V C -0.867 175.110 176.094 -0.195 0.000 1.034 315 V CA -0.636 61.658 62.300 -0.012 0.000 0.865 315 V CB 1.864 33.757 31.823 0.116 0.000 0.995 315 V HN 0.815 nan 8.190 nan 0.000 0.424 316 N N 3.741 122.273 118.700 -0.280 0.000 2.576 316 N HA 0.643 5.382 4.740 -0.002 0.000 0.269 316 N C 0.598 176.021 175.510 -0.145 0.000 1.058 316 N CA 0.391 53.075 53.050 -0.609 0.000 0.860 316 N CB 1.843 39.848 38.487 -0.804 0.000 1.249 316 N HN 1.013 nan 8.380 nan 0.000 0.525 317 G N 2.543 111.407 108.800 0.107 0.000 2.629 317 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.313 317 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.313 317 G C 0.388 175.162 174.900 -0.209 0.000 1.217 317 G CA 0.836 45.970 45.100 0.056 0.000 0.994 317 G HN 0.665 nan 8.290 nan 0.000 0.549 318 D N 1.601 121.806 120.400 -0.326 0.000 2.363 318 D HA 0.210 4.849 4.640 -0.002 0.000 0.214 318 D C 0.051 176.306 176.300 -0.074 0.000 1.093 318 D CA 0.520 54.266 54.000 -0.424 0.000 0.837 318 D CB -0.257 40.125 40.800 -0.696 0.000 0.948 318 D HN 0.437 nan 8.370 nan 0.000 0.507 319 D N 0.797 121.177 120.400 -0.032 0.000 2.317 319 D HA 0.367 5.005 4.640 -0.002 0.000 0.252 319 D C -0.618 175.693 176.300 0.018 0.000 1.174 319 D CA -0.248 53.765 54.000 0.021 0.000 0.866 319 D CB 1.429 42.232 40.800 0.004 0.000 1.127 319 D HN 0.120 nan 8.370 nan 0.000 0.467 320 L N 3.420 124.688 121.223 0.076 0.000 2.385 320 L HA 0.583 4.922 4.340 -0.002 0.000 0.273 320 L C -1.540 175.325 176.870 -0.008 0.000 0.990 320 L CA -0.705 54.167 54.840 0.053 0.000 0.821 320 L CB 1.787 43.920 42.059 0.124 0.000 1.279 320 L HN 0.175 nan 8.230 nan 0.000 0.412 321 V N 5.244 125.114 119.914 -0.074 0.000 2.513 321 V HA 0.629 4.748 4.120 -0.002 0.000 0.299 321 V C -0.483 175.438 176.094 -0.288 0.000 1.035 321 V CA -0.670 61.524 62.300 -0.178 0.000 0.889 321 V CB 1.856 33.618 31.823 -0.103 0.000 0.988 321 V HN 0.556 nan 8.190 nan 0.000 0.440 322 V N 5.865 125.417 119.914 -0.604 0.000 2.555 322 V HA 0.579 4.698 4.120 -0.002 0.000 0.302 322 V C -0.409 175.423 176.094 -0.437 0.000 1.038 322 V CA -0.438 61.494 62.300 -0.613 0.000 0.887 322 V CB 1.907 33.069 31.823 -1.101 0.000 0.991 322 V HN 0.696 nan 8.190 nan 0.000 0.434 323 I N 4.791 125.223 120.570 -0.230 0.000 2.498 323 I HA 0.722 4.891 4.170 -0.002 0.000 0.290 323 I C -0.184 175.851 176.117 -0.138 0.000 1.032 323 I CA -0.312 60.911 61.300 -0.128 0.000 1.073 323 I CB 1.838 39.810 38.000 -0.047 0.000 1.251 323 I HN 0.904 nan 8.210 nan 0.000 0.426 324 C N 2.196 121.416 119.300 -0.133 0.000 3.335 324 C HA 0.554 5.013 4.460 -0.002 0.000 0.356 324 C C -0.792 174.122 174.990 -0.127 0.000 1.570 324 C CA -0.917 58.036 59.018 -0.108 0.000 1.271 324 C CB 1.843 29.551 27.740 -0.054 0.000 1.873 324 C HN 0.633 nan 8.230 nan 0.000 0.439 325 E N 1.956 122.101 120.200 -0.092 0.000 2.180 325 E HA 0.251 4.600 4.350 -0.002 0.000 0.283 325 E C 0.251 176.828 176.600 -0.038 0.000 1.061 325 E CA 0.514 56.862 56.400 -0.087 0.000 0.861 325 E CB 1.571 31.231 29.700 -0.067 0.000 1.056 325 E HN 0.728 nan 8.360 nan 0.000 0.407 326 S N 2.188 117.877 115.700 -0.019 0.000 2.558 326 S HA 0.090 4.559 4.470 -0.002 0.000 0.293 326 S C 0.676 175.291 174.600 0.024 0.000 1.292 326 S CA 0.279 58.513 58.200 0.057 0.000 1.063 326 S CB 0.447 63.724 63.200 0.128 0.000 0.831 326 S HN 0.531 nan 8.310 nan 0.000 0.499 327 A N 3.819 126.661 122.820 0.037 0.000 2.500 327 A HA 0.644 4.963 4.320 -0.002 0.000 0.267 327 A C 0.968 178.559 177.584 0.013 0.000 1.290 327 A CA 0.295 52.342 52.037 0.016 0.000 0.928 327 A CB -0.923 18.088 19.000 0.017 0.000 1.066 327 A HN 1.952 nan 8.150 nan 0.000 0.516 328 G N -1.890 106.920 108.800 0.016 0.000 2.570 328 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.686 328 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.686 328 G C 0.386 175.301 174.900 0.025 0.000 1.257 328 G CA -0.169 44.928 45.100 -0.005 0.000 0.846 328 G HN 0.282 nan 8.290 nan 0.000 0.627 329 T N 0.502 115.051 114.554 -0.008 0.000 2.668 329 T HA -0.104 4.245 4.350 -0.002 0.000 0.262 329 T C 2.419 177.154 174.700 0.058 0.000 1.045 329 T CA 2.120 64.238 62.100 0.029 0.000 1.152 329 T CB -0.221 68.633 68.868 -0.024 0.000 0.864 329 T HN 0.498 nan 8.240 nan 0.000 0.419 330 Q N 0.724 120.541 119.800 0.028 0.000 2.172 330 Q HA -0.013 4.326 4.340 -0.002 0.000 0.200 330 Q C 2.258 178.274 176.000 0.025 0.000 0.964 330 Q CA 1.082 56.900 55.803 0.024 0.000 0.855 330 Q CB -0.293 28.452 28.738 0.012 0.000 0.918 330 Q HN 0.570 nan 8.270 nan 0.000 0.444 331 E N 0.809 121.025 120.200 0.026 0.000 2.077 331 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 331 E C 1.586 178.206 176.600 0.033 0.000 0.989 331 E CA 1.201 57.616 56.400 0.025 0.000 0.800 331 E CB -0.057 29.656 29.700 0.022 0.000 0.746 331 E HN 0.277 nan 8.360 nan 0.000 0.452 332 D N 0.045 120.478 120.400 0.055 0.000 2.097 332 D HA -0.074 4.565 4.640 -0.002 0.000 0.197 332 D C 1.894 178.205 176.300 0.017 0.000 0.984 332 D CA 1.436 55.471 54.000 0.058 0.000 0.826 332 D CB -0.412 40.471 40.800 0.139 0.000 0.973 332 D HN 0.184 nan 8.370 nan 0.000 0.460 333 A N 1.204 124.043 122.820 0.030 0.000 1.883 333 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 333 A C 2.323 179.900 177.584 -0.013 0.000 1.186 333 A CA 2.600 54.638 52.037 0.002 0.000 0.624 333 A CB -0.845 18.167 19.000 0.020 0.000 0.822 333 A HN 0.247 nan 8.150 nan 0.000 0.444 334 A N 0.133 122.954 122.820 0.002 0.000 1.933 334 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 334 A C 2.521 180.106 177.584 0.003 0.000 1.175 334 A CA 2.381 54.419 52.037 0.003 0.000 0.628 334 A CB -0.995 18.010 19.000 0.009 0.000 0.814 334 A HN 1.088 nan 8.150 nan 0.000 0.444 335 S N -0.654 115.048 115.700 0.003 0.000 2.399 335 S HA -0.091 4.377 4.470 -0.002 0.000 0.231 335 S C 1.711 176.312 174.600 0.002 0.000 1.022 335 S CA 1.494 59.703 58.200 0.014 0.000 0.983 335 S CB -0.451 62.762 63.200 0.022 0.000 0.803 335 S HN 0.239 nan 8.310 nan 0.000 0.480 336 L N 1.440 122.616 121.223 -0.078 0.000 2.156 336 L HA 0.224 4.563 4.340 -0.002 0.000 0.208 336 L C 2.855 179.714 176.870 -0.018 0.000 1.095 336 L CA 1.262 55.998 54.840 -0.174 0.000 0.770 336 L CB -0.539 41.303 42.059 -0.361 0.000 0.914 336 L HN 0.255 nan 8.230 nan 0.000 0.439 337 R N -1.318 119.177 120.500 -0.009 0.000 2.081 337 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 337 R C 2.125 178.445 176.300 0.033 0.000 1.131 337 R CA 1.370 57.480 56.100 0.017 0.000 0.960 337 R CB -0.458 29.844 30.300 0.002 0.000 0.856 337 R HN 0.203 nan 8.270 nan 0.000 0.436 338 V N 0.595 120.531 119.914 0.037 0.000 2.515 338 V HA -0.220 3.899 4.120 -0.002 0.000 0.250 338 V C 1.852 177.968 176.094 0.036 0.000 1.058 338 V CA 1.510 63.826 62.300 0.027 0.000 1.064 338 V CB -0.533 31.308 31.823 0.031 0.000 0.675 338 V HN 0.219 nan 8.190 nan 0.000 0.461 339 F N 1.583 121.502 119.950 -0.052 0.000 2.075 339 F HA -0.212 4.314 4.527 -0.002 0.000 0.297 339 F C 2.485 178.262 175.800 -0.038 0.000 1.113 339 F CA 2.349 60.322 58.000 -0.046 0.000 1.218 339 F CB -0.582 38.386 39.000 -0.053 0.000 0.984 339 F HN 0.093 nan 8.300 nan 0.000 0.472 340 T N 0.265 114.921 114.554 0.169 0.000 2.720 340 T HA -0.219 4.130 4.350 -0.002 0.000 0.268 340 T C 1.683 176.374 174.700 -0.014 0.000 1.037 340 T CA 1.896 64.090 62.100 0.157 0.000 1.144 340 T CB -0.394 68.614 68.868 0.234 0.000 0.864 340 T HN 0.411 nan 8.240 nan 0.000 0.444 341 E N 1.055 121.226 120.200 -0.047 0.000 2.051 341 E HA -0.068 4.281 4.350 -0.002 0.000 0.192 341 E C 2.614 179.092 176.600 -0.204 0.000 0.991 341 E CA 1.039 57.384 56.400 -0.092 0.000 0.799 341 E CB -0.272 29.387 29.700 -0.068 0.000 0.748 341 E HN 0.481 nan 8.360 nan 0.000 0.449 342 A N 1.261 123.911 122.820 -0.283 0.000 1.908 342 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 342 A C 2.173 179.332 177.584 -0.708 0.000 1.181 342 A CA 1.422 53.150 52.037 -0.515 0.000 0.627 342 A CB -0.372 18.384 19.000 -0.406 0.000 0.818 342 A HN 0.135 nan 8.150 nan 0.000 0.445 343 M N -0.323 118.987 119.600 -0.482 0.000 2.117 343 M HA -0.111 4.368 4.480 -0.002 0.000 0.262 343 M C 2.185 178.424 176.300 -0.101 0.000 1.065 343 M CA 2.064 57.202 55.300 -0.271 0.000 1.114 343 M CB -1.865 30.506 32.600 -0.382 0.000 1.361 343 M HN 0.485 nan 8.290 nan 0.000 0.408 344 T N 0.077 114.573 114.554 -0.097 0.000 2.746 344 T HA -0.113 4.236 4.350 -0.002 0.000 0.267 344 T C 1.932 176.582 174.700 -0.084 0.000 1.039 344 T CA 1.074 63.149 62.100 -0.041 0.000 1.142 344 T CB -0.234 68.613 68.868 -0.034 0.000 0.866 344 T HN 0.390 nan 8.240 nan 0.000 0.444 345 R N 0.124 120.505 120.500 -0.199 0.000 2.127 345 R HA -0.079 4.260 4.340 -0.002 0.000 0.238 345 R C 1.806 178.046 176.300 -0.101 0.000 1.134 345 R CA 1.220 57.203 56.100 -0.197 0.000 0.975 345 R CB -0.351 29.761 30.300 -0.313 0.000 0.865 345 R HN 0.438 nan 8.270 nan 0.000 0.447 346 Y N -0.594 119.681 120.300 -0.042 0.000 2.529 346 Y HA 0.073 4.622 4.550 -0.002 0.000 0.290 346 Y C 1.339 177.229 175.900 -0.018 0.000 1.177 346 Y CA -0.118 57.954 58.100 -0.047 0.000 1.305 346 Y CB 0.234 38.695 38.460 0.002 0.000 1.047 346 Y HN 0.028 nan 8.280 nan 0.000 0.522 347 S N -1.843 113.931 115.700 0.122 0.000 2.163 347 S HA -0.118 4.350 4.470 -0.002 0.000 0.255 347 S C 0.238 174.906 174.600 0.115 0.000 1.361 347 S CA 0.439 58.696 58.200 0.094 0.000 1.162 347 S CB -1.584 61.660 63.200 0.073 0.000 1.460 347 S HN 0.497 nan 8.310 nan 0.000 0.653 348 A N 2.342 125.256 122.820 0.156 0.000 2.923 348 A HA 0.636 4.955 4.320 -0.002 0.000 0.343 348 A C -2.313 175.435 177.584 0.274 0.000 1.199 348 A CA -1.285 50.895 52.037 0.238 0.000 0.878 348 A CB 0.562 19.773 19.000 0.351 0.000 1.104 348 A HN 0.389 nan 8.150 nan 0.000 0.483 349 P HA 0.329 nan 4.420 nan 0.000 0.274 349 P C -2.977 174.398 177.300 0.124 0.000 1.237 349 P CA -1.230 61.955 63.100 0.141 0.000 0.793 349 P CB 0.769 32.481 31.700 0.020 0.000 0.977 350 P HA 0.159 nan 4.420 nan 0.000 0.287 350 P C 0.967 178.189 177.300 -0.130 0.000 1.270 350 P CA -0.216 62.735 63.100 -0.249 0.000 0.844 350 P CB 0.921 32.272 31.700 -0.583 0.000 1.068 351 G N 1.235 109.969 108.800 -0.110 0.000 2.418 351 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.217 351 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.217 351 G C 0.021 174.877 174.900 -0.073 0.000 1.158 351 G CA 0.669 45.733 45.100 -0.059 0.000 0.771 351 G HN 0.501 nan 8.290 nan 0.000 0.545 352 D N -0.265 120.073 120.400 -0.103 0.000 2.738 352 D HA 0.377 5.016 4.640 -0.002 0.000 0.237 352 D C -2.812 173.418 176.300 -0.116 0.000 1.123 352 D CA -1.220 52.728 54.000 -0.086 0.000 0.856 352 D CB 2.191 42.955 40.800 -0.061 0.000 1.552 352 D HN -0.112 nan 8.370 nan 0.000 0.480 353 P HA 0.162 nan 4.420 nan 0.000 0.268 353 P C -2.312 174.951 177.300 -0.061 0.000 1.204 353 P CA -0.817 62.243 63.100 -0.066 0.000 0.768 353 P CB -0.199 31.479 31.700 -0.036 0.000 0.842 354 P HA 0.122 nan 4.420 nan 0.000 0.271 354 P C -0.721 176.529 177.300 -0.082 0.000 1.216 354 P CA -0.011 63.072 63.100 -0.029 0.000 0.776 354 P CB 0.655 32.348 31.700 -0.012 0.000 0.881 355 Q N 2.988 122.766 119.800 -0.036 0.000 2.337 355 Q HA 0.475 4.814 4.340 -0.002 0.000 0.266 355 Q C -2.462 173.515 176.000 -0.039 0.000 1.023 355 Q CA -2.336 53.441 55.803 -0.043 0.000 0.829 355 Q CB 1.171 29.901 28.738 -0.014 0.000 1.306 355 Q HN 0.286 nan 8.270 nan 0.000 0.449 356 P HA 0.110 nan 4.420 nan 0.000 0.268 356 P C -0.926 176.217 177.300 -0.262 0.000 1.205 356 P CA 0.036 63.045 63.100 -0.153 0.000 0.771 356 P CB 0.700 32.313 31.700 -0.145 0.000 0.858 357 E N 1.769 121.749 120.200 -0.366 0.000 2.272 357 E HA 0.216 4.565 4.350 -0.002 0.000 0.269 357 E C -0.555 175.809 176.600 -0.393 0.000 0.877 357 E CA -0.386 55.835 56.400 -0.297 0.000 0.755 357 E CB 1.491 31.145 29.700 -0.077 0.000 1.192 357 E HN 0.454 nan 8.360 nan 0.000 0.422 358 Y N -0.155 120.282 120.300 0.229 0.000 2.531 358 Y HA 0.165 4.714 4.550 -0.002 0.000 0.249 358 Y C 0.346 176.478 175.900 0.386 0.000 1.168 358 Y CA -0.359 57.924 58.100 0.306 0.000 1.226 358 Y CB 1.102 39.654 38.460 0.155 0.000 1.177 358 Y HN 0.244 nan 8.280 nan 0.000 0.527 359 D N 0.460 121.015 120.400 0.258 0.000 2.549 359 D HA 0.137 4.776 4.640 -0.002 0.000 0.251 359 D C 0.664 176.741 176.300 -0.372 0.000 1.153 359 D CA -0.244 53.769 54.000 0.022 0.000 0.861 359 D CB 1.536 42.358 40.800 0.036 0.000 1.207 359 D HN 0.121 nan 8.370 nan 0.000 0.543 360 L N 3.125 123.792 121.223 -0.927 0.000 2.081 360 L HA -0.142 4.197 4.340 -0.002 0.000 0.212 360 L C 1.857 178.416 176.870 -0.518 0.000 1.080 360 L CA 1.456 55.615 54.840 -1.135 0.000 0.754 360 L CB 0.038 41.260 42.059 -1.396 0.000 0.893 360 L HN 0.617 nan 8.230 nan 0.000 0.433 361 E N -0.074 119.922 120.200 -0.339 0.000 2.267 361 E HA -0.219 4.130 4.350 -0.002 0.000 0.197 361 E C 1.945 178.453 176.600 -0.153 0.000 0.998 361 E CA 0.774 57.054 56.400 -0.200 0.000 0.830 361 E CB 0.023 29.650 29.700 -0.122 0.000 0.751 361 E HN 0.573 nan 8.360 nan 0.000 0.491 362 L N 0.794 121.928 121.223 -0.148 0.000 2.592 362 L HA 0.223 4.562 4.340 -0.002 0.000 0.227 362 L C 0.401 177.217 176.870 -0.090 0.000 1.127 362 L CA -0.208 54.577 54.840 -0.093 0.000 0.884 362 L CB 0.280 42.306 42.059 -0.056 0.000 1.065 362 L HN 0.073 nan 8.230 nan 0.000 0.457 363 I N 0.288 120.781 120.570 -0.128 0.000 2.301 363 I HA 0.125 4.294 4.170 -0.002 0.000 0.292 363 I C -0.063 176.007 176.117 -0.079 0.000 1.046 363 I CA 0.188 61.430 61.300 -0.096 0.000 1.282 363 I CB 1.202 39.124 38.000 -0.130 0.000 1.409 363 I HN -0.086 nan 8.210 nan 0.000 0.484 364 T N 4.836 119.364 114.554 -0.044 0.000 2.779 364 T HA 0.447 4.796 4.350 -0.002 0.000 0.280 364 T C -0.374 174.321 174.700 -0.009 0.000 0.987 364 T CA -0.459 61.623 62.100 -0.031 0.000 0.966 364 T CB 1.290 70.140 68.868 -0.029 0.000 0.933 364 T HN 0.596 nan 8.240 nan 0.000 0.442 365 S N 1.267 116.965 115.700 -0.004 0.000 2.537 365 S HA 0.373 4.842 4.470 -0.002 0.000 0.270 365 S C 0.034 174.647 174.600 0.022 0.000 1.142 365 S CA -0.525 57.681 58.200 0.010 0.000 0.870 365 S CB 0.633 63.831 63.200 -0.002 0.000 1.112 365 S HN 0.961 nan 8.310 nan 0.000 0.466 366 C N 3.026 122.345 119.300 0.032 0.000 4.268 366 C HA -0.157 4.302 4.460 -0.002 0.000 0.299 366 C C 1.249 176.288 174.990 0.082 0.000 1.429 366 C CA 0.831 59.884 59.018 0.058 0.000 2.018 366 C CB -3.258 24.512 27.740 0.050 0.000 1.277 366 C HN 1.568 nan 8.230 nan 0.000 0.767 367 S N -1.735 113.999 115.700 0.057 0.000 3.257 367 S HA -0.237 4.232 4.470 -0.002 0.000 0.300 367 S C 0.371 174.991 174.600 0.034 0.000 1.275 367 S CA 1.499 59.723 58.200 0.040 0.000 1.023 367 S CB -1.385 61.846 63.200 0.051 0.000 1.180 367 S HN 1.990 nan 8.310 nan 0.000 0.660 368 S N 1.225 116.960 115.700 0.058 0.000 2.634 368 S HA 0.812 5.281 4.470 -0.002 0.000 0.296 368 S C -0.886 173.729 174.600 0.025 0.000 1.104 368 S CA -0.424 57.826 58.200 0.083 0.000 0.920 368 S CB 2.295 65.618 63.200 0.206 0.000 1.111 368 S HN 0.568 nan 8.310 nan 0.000 0.493 369 N N -0.352 118.353 118.700 0.008 0.000 2.610 369 N HA 0.397 5.136 4.740 -0.002 0.000 0.264 369 N C -1.608 173.844 175.510 -0.097 0.000 1.348 369 N CA -0.709 52.306 53.050 -0.059 0.000 0.819 369 N CB 1.543 39.982 38.487 -0.081 0.000 1.521 369 N HN 0.477 nan 8.380 nan 0.000 0.497 370 V N 0.514 120.338 119.914 -0.150 0.000 2.583 370 V HA 0.455 4.574 4.120 -0.002 0.000 0.287 370 V C 0.409 176.364 176.094 -0.232 0.000 1.051 370 V CA 0.017 62.203 62.300 -0.190 0.000 1.010 370 V CB 0.976 32.684 31.823 -0.192 0.000 0.988 370 V HN 0.850 nan 8.190 nan 0.000 0.478 371 S N 2.659 118.129 115.700 -0.384 0.000 2.720 371 S HA 0.837 5.306 4.470 -0.002 0.000 0.287 371 S C -1.018 173.424 174.600 -0.263 0.000 1.168 371 S CA -0.295 57.714 58.200 -0.319 0.000 0.832 371 S CB 2.076 65.096 63.200 -0.301 0.000 1.166 371 S HN 1.043 nan 8.310 nan 0.000 0.493 372 V N -0.206 119.673 119.914 -0.058 0.000 2.769 372 V HA 1.077 5.196 4.120 -0.002 0.000 0.312 372 V C -0.168 175.934 176.094 0.013 0.000 1.061 372 V CA -0.133 62.092 62.300 -0.124 0.000 0.931 372 V CB 0.731 32.341 31.823 -0.356 0.000 1.010 372 V HN 1.312 nan 8.190 nan 0.000 0.433 373 A N 2.833 125.524 122.820 -0.216 0.000 2.535 373 A HA 0.957 5.276 4.320 -0.002 0.000 0.296 373 A C -1.330 175.838 177.584 -0.694 0.000 1.248 373 A CA -0.741 51.036 52.037 -0.433 0.000 0.686 373 A CB 1.479 20.018 19.000 -0.767 0.000 1.315 373 A HN 1.131 nan 8.150 nan 0.000 0.460 374 H N 0.155 118.911 119.070 -0.523 0.000 2.600 374 H HA 0.497 5.052 4.556 -0.002 0.000 0.357 374 H C -0.695 174.427 175.328 -0.343 0.000 1.106 374 H CA -0.264 55.516 56.048 -0.446 0.000 1.193 374 H CB 1.427 30.859 29.762 -0.551 0.000 1.594 374 H HN 0.813 nan 8.280 nan 0.000 0.526 375 D N 1.134 121.499 120.400 -0.059 0.000 2.469 375 D HA 0.249 4.888 4.640 -0.002 0.000 0.278 375 D C 1.329 177.736 176.300 0.178 0.000 1.231 375 D CA -0.215 53.804 54.000 0.033 0.000 1.075 375 D CB 0.231 41.031 40.800 -0.002 0.000 1.121 375 D HN 0.479 nan 8.370 nan 0.000 0.571 376 A N -0.211 122.686 122.820 0.127 0.000 1.877 376 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 376 A C 2.112 179.757 177.584 0.102 0.000 1.186 376 A CA 2.667 54.767 52.037 0.106 0.000 0.620 376 A CB -1.396 17.640 19.000 0.060 0.000 0.822 376 A HN 0.680 nan 8.150 nan 0.000 0.443 377 S N -1.346 114.402 115.700 0.081 0.000 2.547 377 S HA 0.281 4.750 4.470 -0.002 0.000 0.235 377 S C 1.444 176.095 174.600 0.085 0.000 0.980 377 S CA 1.280 59.520 58.200 0.067 0.000 0.941 377 S CB -0.654 62.575 63.200 0.048 0.000 0.763 377 S HN 2.068 nan 8.310 nan 0.000 0.532 378 G N 0.705 109.585 108.800 0.134 0.000 2.141 378 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.242 378 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.242 378 G C -0.070 174.913 174.900 0.138 0.000 0.982 378 G CA 0.226 45.408 45.100 0.138 0.000 0.662 378 G HN 0.712 nan 8.290 nan 0.000 0.527 379 K N 0.759 121.204 120.400 0.076 0.000 2.350 379 K HA 0.371 4.690 4.320 -0.002 0.000 0.279 379 K C 0.978 177.523 176.600 -0.091 0.000 1.027 379 K CA -0.650 55.650 56.287 0.021 0.000 0.969 379 K CB 0.284 32.787 32.500 0.005 0.000 0.954 379 K HN 0.320 nan 8.250 nan 0.000 0.474 380 R N 1.722 122.112 120.500 -0.183 0.000 2.585 380 R HA 0.080 4.419 4.340 -0.002 0.000 0.275 380 R C -0.701 175.353 176.300 -0.409 0.000 1.018 380 R CA -0.051 55.757 56.100 -0.487 0.000 1.072 380 R CB 0.588 30.629 30.300 -0.432 0.000 0.953 380 R HN 0.251 nan 8.270 nan 0.000 0.419 381 V N 4.648 124.251 119.914 -0.518 0.000 2.623 381 V HA 0.268 4.387 4.120 -0.002 0.000 0.304 381 V C -1.141 174.767 176.094 -0.309 0.000 1.054 381 V CA -0.887 61.239 62.300 -0.290 0.000 0.882 381 V CB 1.496 33.215 31.823 -0.173 0.000 1.002 381 V HN 0.580 nan 8.190 nan 0.000 0.424 382 Y N 4.940 125.241 120.300 0.001 0.000 2.334 382 Y HA 0.738 5.287 4.550 -0.002 0.000 0.328 382 Y C -0.053 175.901 175.900 0.091 0.000 1.130 382 Y CA -0.520 57.584 58.100 0.006 0.000 1.163 382 Y CB 1.449 39.867 38.460 -0.071 0.000 1.207 382 Y HN 0.732 nan 8.280 nan 0.000 0.471 383 Y N 0.222 120.577 120.300 0.092 0.000 2.609 383 Y HA 0.691 5.240 4.550 -0.002 0.000 0.336 383 Y C -2.191 173.764 175.900 0.091 0.000 1.129 383 Y CA -1.784 56.351 58.100 0.058 0.000 1.040 383 Y CB 0.896 39.358 38.460 0.002 0.000 1.310 383 Y HN 0.498 nan 8.280 nan 0.000 0.460 384 L N 2.294 123.552 121.223 0.057 0.000 2.292 384 L HA 0.738 5.077 4.340 -0.002 0.000 0.284 384 L C -0.010 177.029 176.870 0.280 0.000 1.065 384 L CA 0.391 55.276 54.840 0.074 0.000 0.806 384 L CB 1.508 43.649 42.059 0.136 0.000 1.175 384 L HN 1.014 nan 8.230 nan 0.000 0.431 385 T N 4.159 118.844 114.554 0.218 0.000 2.716 385 T HA 0.866 5.215 4.350 -0.002 0.000 0.286 385 T C -1.205 173.599 174.700 0.173 0.000 1.052 385 T CA -0.618 61.693 62.100 0.352 0.000 1.024 385 T CB 1.146 70.183 68.868 0.283 0.000 1.349 385 T HN 0.827 nan 8.240 nan 0.000 0.525 386 R N 0.345 120.848 120.500 0.005 0.000 2.728 386 R HA 0.465 4.804 4.340 -0.002 0.000 0.274 386 R C -1.571 174.469 176.300 -0.434 0.000 1.030 386 R CA -1.007 54.964 56.100 -0.214 0.000 0.876 386 R CB 0.264 30.379 30.300 -0.308 0.000 1.259 386 R HN 0.480 nan 8.270 nan 0.000 0.468 387 D N 1.551 121.733 120.400 -0.363 0.000 2.472 387 D HA 0.045 4.684 4.640 -0.002 0.000 0.248 387 D C -1.404 174.505 176.300 -0.653 0.000 1.174 387 D CA -1.220 52.537 54.000 -0.405 0.000 0.883 387 D CB 1.214 41.871 40.800 -0.239 0.000 1.149 387 D HN 0.305 nan 8.370 nan 0.000 0.488 388 P HA 0.010 nan 4.420 nan 0.000 0.245 388 P C 1.155 178.165 177.300 -0.482 0.000 1.212 388 P CA 0.232 62.716 63.100 -1.027 0.000 0.774 388 P CB 0.313 31.430 31.700 -0.971 0.000 0.999 389 T N -0.433 113.933 114.554 -0.313 0.000 2.569 389 T HA -0.156 4.193 4.350 -0.002 0.000 0.263 389 T C 1.761 176.398 174.700 -0.104 0.000 1.074 389 T CA 2.389 64.395 62.100 -0.156 0.000 1.176 389 T CB -1.281 67.525 68.868 -0.104 0.000 0.863 389 T HN 0.152 nan 8.240 nan 0.000 0.410 390 T N 2.530 117.029 114.554 -0.091 0.000 2.652 390 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 390 T C -0.569 174.102 174.700 -0.049 0.000 1.039 390 T CA 1.573 63.649 62.100 -0.040 0.000 1.153 390 T CB -1.305 67.561 68.868 -0.003 0.000 0.863 390 T HN 0.340 nan 8.240 nan 0.000 0.428 391 P HA -0.022 nan 4.420 nan 0.000 0.216 391 P C 1.514 178.866 177.300 0.087 0.000 1.150 391 P CA 0.950 64.062 63.100 0.020 0.000 0.843 391 P CB -0.204 31.504 31.700 0.013 0.000 0.787 392 L N -1.283 119.954 121.223 0.023 0.000 2.072 392 L HA -0.106 4.233 4.340 -0.002 0.000 0.205 392 L C 2.511 179.442 176.870 0.102 0.000 1.079 392 L CA 1.430 56.312 54.840 0.071 0.000 0.752 392 L CB -1.121 40.940 42.059 0.003 0.000 0.906 392 L HN -0.059 nan 8.230 nan 0.000 0.436 393 A N 0.065 122.927 122.820 0.070 0.000 1.902 393 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 393 A C 2.378 180.049 177.584 0.146 0.000 1.181 393 A CA 1.544 53.642 52.037 0.102 0.000 0.623 393 A CB -0.462 18.580 19.000 0.069 0.000 0.818 393 A HN 0.310 nan 8.150 nan 0.000 0.443 394 R N -0.874 119.686 120.500 0.099 0.000 2.090 394 R HA 0.012 4.351 4.340 -0.002 0.000 0.228 394 R C 2.401 178.845 176.300 0.239 0.000 1.110 394 R CA 1.004 57.160 56.100 0.094 0.000 0.973 394 R CB -0.339 29.958 30.300 -0.005 0.000 0.869 394 R HN 0.510 nan 8.270 nan 0.000 0.440 395 A N 0.947 123.939 122.820 0.287 0.000 2.015 395 A HA -0.024 4.295 4.320 -0.002 0.000 0.219 395 A C 2.255 180.103 177.584 0.439 0.000 1.163 395 A CA 1.407 53.707 52.037 0.438 0.000 0.646 395 A CB -0.344 18.995 19.000 0.564 0.000 0.806 395 A HN 0.374 nan 8.150 nan 0.000 0.448 396 A N -0.871 122.133 122.820 0.306 0.000 1.855 396 A HA -0.167 4.152 4.320 -0.002 0.000 0.215 396 A C 2.066 179.806 177.584 0.260 0.000 1.191 396 A CA 1.327 53.503 52.037 0.231 0.000 0.613 396 A CB -1.000 18.103 19.000 0.173 0.000 0.829 396 A HN 0.806 nan 8.150 nan 0.000 0.442 397 W N 1.215 122.576 121.300 0.101 0.000 2.304 397 W HA -0.224 4.435 4.660 -0.003 0.000 0.315 397 W C 1.370 177.953 176.519 0.107 0.000 1.233 397 W CA 2.253 59.648 57.345 0.084 0.000 1.261 397 W CB -0.356 29.135 29.460 0.052 0.000 1.150 397 W HN 0.548 nan 8.180 nan 0.000 0.494 398 E N -0.957 119.520 120.200 0.462 0.000 2.502 398 E HA -0.074 4.275 4.350 -0.002 0.000 0.194 398 E C 1.857 178.613 176.600 0.261 0.000 1.062 398 E CA 0.693 57.312 56.400 0.365 0.000 0.867 398 E CB -0.022 29.922 29.700 0.407 0.000 0.888 398 E HN 0.027 nan 8.360 nan 0.000 0.510 399 T N -0.077 114.613 114.554 0.227 0.000 2.937 399 T HA 0.026 4.375 4.350 -0.002 0.000 0.260 399 T C 1.744 176.469 174.700 0.042 0.000 1.051 399 T CA 0.992 63.170 62.100 0.129 0.000 1.141 399 T CB 0.121 69.055 68.868 0.109 0.000 0.879 399 T HN 0.261 nan 8.240 nan 0.000 0.459 400 A N 1.723 124.537 122.820 -0.010 0.000 1.844 400 A HA 0.163 4.482 4.320 -0.002 0.000 0.212 400 A C 2.067 179.591 177.584 -0.100 0.000 1.221 400 A CA 0.490 52.471 52.037 -0.092 0.000 0.607 400 A CB -0.101 18.781 19.000 -0.197 0.000 0.878 400 A HN 0.203 nan 8.150 nan 0.000 0.451 401 R N -0.793 119.612 120.500 -0.158 0.000 0.725 401 R HA 0.474 4.813 4.340 -0.002 0.000 0.054 401 R C 0.417 176.750 176.300 0.056 0.000 0.611 401 R CA 1.001 57.053 56.100 -0.080 0.000 2.152 401 R CB -1.273 28.951 30.300 -0.126 0.000 0.594 401 R HN 0.938 nan 8.270 nan 0.000 0.790 402 H N -1.057 118.098 119.070 0.141 0.000 2.949 402 H HA 0.326 4.881 4.556 -0.002 0.000 0.284 402 H C -0.587 174.841 175.328 0.167 0.000 1.178 402 H CA -0.555 55.585 56.048 0.153 0.000 1.688 402 H CB -0.007 29.814 29.762 0.099 0.000 2.133 402 H HN 0.668 nan 8.280 nan 0.000 0.480 403 T N -0.133 114.514 114.554 0.156 0.000 2.910 403 T HA 0.702 5.051 4.350 -0.002 0.000 0.287 403 T C -1.812 172.910 174.700 0.036 0.000 1.050 403 T CA -1.083 61.081 62.100 0.107 0.000 1.011 403 T CB 1.748 70.679 68.868 0.106 0.000 1.195 403 T HN 0.425 nan 8.240 nan 0.000 0.540 404 P HA 0.134 nan 4.420 nan 0.000 0.218 404 P C 1.501 178.770 177.300 -0.053 0.000 1.152 404 P CA 0.196 63.255 63.100 -0.069 0.000 0.826 404 P CB -0.051 31.590 31.700 -0.098 0.000 0.790 405 V N -0.432 119.461 119.914 -0.036 0.000 2.649 405 V HA -0.049 4.070 4.120 -0.002 0.000 0.248 405 V C 0.451 176.500 176.094 -0.075 0.000 1.054 405 V CA 0.504 62.777 62.300 -0.046 0.000 1.073 405 V CB -1.279 30.514 31.823 -0.050 0.000 0.699 405 V HN 0.279 nan 8.190 nan 0.000 0.463 406 N N 1.164 119.831 118.700 -0.055 0.000 2.678 406 N HA -0.218 4.521 4.740 -0.002 0.000 0.268 406 N C 1.541 176.921 175.510 -0.217 0.000 1.010 406 N CA 0.749 53.726 53.050 -0.122 0.000 0.784 406 N CB -0.412 37.907 38.487 -0.281 0.000 0.905 406 N HN 0.676 nan 8.380 nan 0.000 0.552 407 S N 0.100 115.762 115.700 -0.063 0.000 2.402 407 S HA -0.180 4.289 4.470 -0.002 0.000 0.233 407 S C 1.931 176.526 174.600 -0.009 0.000 1.030 407 S CA 1.132 59.309 58.200 -0.039 0.000 1.003 407 S CB -0.403 62.800 63.200 0.004 0.000 0.813 407 S HN 0.700 nan 8.310 nan 0.000 0.477 408 W N 1.055 122.288 121.300 -0.111 0.000 2.335 408 W HA -0.096 4.563 4.660 -0.002 0.000 0.311 408 W C 1.784 178.198 176.519 -0.175 0.000 1.213 408 W CA 0.791 58.018 57.345 -0.196 0.000 1.274 408 W CB -1.241 27.822 29.460 -0.661 0.000 1.148 408 W HN 0.413 nan 8.180 nan 0.000 0.498 409 L N 2.750 123.396 121.223 -0.961 0.000 2.109 409 L HA 0.213 4.552 4.340 -0.002 0.000 0.207 409 L C 2.673 179.274 176.870 -0.448 0.000 1.086 409 L CA 2.632 56.843 54.840 -1.047 0.000 0.760 409 L CB -1.371 39.768 42.059 -1.533 0.000 0.910 409 L HN 0.063 nan 8.230 nan 0.000 0.437 410 G N -0.520 108.076 108.800 -0.341 0.000 2.418 410 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.217 410 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.217 410 G C 1.480 176.320 174.900 -0.100 0.000 1.158 410 G CA 0.768 45.742 45.100 -0.210 0.000 0.771 410 G HN 0.426 nan 8.290 nan 0.000 0.545 411 N N 0.554 119.263 118.700 0.014 0.000 2.188 411 N HA -0.014 4.725 4.740 -0.002 0.000 0.184 411 N C 2.266 177.849 175.510 0.121 0.000 1.018 411 N CA 0.595 53.766 53.050 0.203 0.000 0.858 411 N CB -0.202 38.482 38.487 0.328 0.000 0.989 411 N HN 0.333 nan 8.380 nan 0.000 0.426 412 I N 0.864 121.463 120.570 0.049 0.000 2.208 412 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 412 I C 1.974 178.079 176.117 -0.019 0.000 1.097 412 I CA 1.022 62.336 61.300 0.024 0.000 1.363 412 I CB -0.129 37.928 38.000 0.094 0.000 1.051 412 I HN 0.063 nan 8.210 nan 0.000 0.413 413 I N -0.284 120.254 120.570 -0.054 0.000 2.163 413 I HA -0.286 3.883 4.170 -0.002 0.000 0.240 413 I C 2.465 178.588 176.117 0.011 0.000 1.081 413 I CA 1.203 62.473 61.300 -0.050 0.000 1.353 413 I CB -0.207 37.703 38.000 -0.150 0.000 1.054 413 I HN 0.177 nan 8.210 nan 0.000 0.407 414 M N -0.898 118.643 119.600 -0.098 0.000 2.254 414 M HA -0.107 4.372 4.480 -0.002 0.000 0.265 414 M C 1.165 177.280 176.300 -0.309 0.000 1.066 414 M CA 1.730 56.903 55.300 -0.212 0.000 1.123 414 M CB -0.667 31.664 32.600 -0.449 0.000 1.388 414 M HN 0.239 nan 8.290 nan 0.000 0.425 415 Y N -0.658 119.609 120.300 -0.055 0.000 2.681 415 Y HA 0.408 4.957 4.550 -0.001 0.000 0.267 415 Y C 1.899 177.537 175.900 -0.437 0.000 1.166 415 Y CA -0.276 57.690 58.100 -0.224 0.000 1.209 415 Y CB -0.355 37.926 38.460 -0.299 0.000 1.161 415 Y HN 0.169 nan 8.280 nan 0.000 0.534 416 A N 1.037 123.687 122.820 -0.284 0.000 1.986 416 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 416 A C -0.576 176.763 177.584 -0.408 0.000 1.171 416 A CA 1.564 53.413 52.037 -0.312 0.000 0.640 416 A CB -1.321 17.562 19.000 -0.195 0.000 0.811 416 A HN 0.280 nan 8.150 nan 0.000 0.451 417 P HA 0.029 nan 4.420 nan 0.000 0.236 417 P C 0.605 177.658 177.300 -0.412 0.000 1.177 417 P CA 1.119 63.954 63.100 -0.442 0.000 0.773 417 P CB -0.317 31.118 31.700 -0.442 0.000 0.878 418 T N -2.602 111.714 114.554 -0.396 0.000 2.918 418 T HA 0.117 4.466 4.350 -0.002 0.000 0.302 418 T C 1.201 175.513 174.700 -0.647 0.000 1.045 418 T CA -0.594 61.237 62.100 -0.448 0.000 1.114 418 T CB 0.625 69.080 68.868 -0.688 0.000 0.965 418 T HN -0.097 nan 8.240 nan 0.000 0.540 419 L N 2.344 123.099 121.223 -0.780 0.000 2.013 419 L HA -0.071 4.268 4.340 -0.002 0.000 0.212 419 L C 2.463 179.035 176.870 -0.496 0.000 1.073 419 L CA 1.808 56.173 54.840 -0.792 0.000 0.753 419 L CB -0.459 41.068 42.059 -0.886 0.000 0.890 419 L HN 0.942 nan 8.230 nan 0.000 0.432 420 W N -0.871 120.233 121.300 -0.325 0.000 2.519 420 W HA 0.090 4.750 4.660 -0.001 0.000 0.266 420 W C 1.883 178.275 176.519 -0.211 0.000 1.253 420 W CA 0.646 57.834 57.345 -0.261 0.000 1.274 420 W CB -1.093 28.243 29.460 -0.206 0.000 1.114 420 W HN 0.304 nan 8.180 nan 0.000 0.596 421 A N 1.685 124.067 122.820 -0.731 0.000 1.943 421 A HA 0.030 4.348 4.320 -0.002 0.000 0.213 421 A C 2.245 179.663 177.584 -0.277 0.000 1.181 421 A CA 0.752 52.486 52.037 -0.504 0.000 0.653 421 A CB -0.538 18.032 19.000 -0.717 0.000 0.833 421 A HN 0.201 nan 8.150 nan 0.000 0.451 422 R N -0.809 119.458 120.500 -0.389 0.000 2.073 422 R HA 0.079 4.418 4.340 -0.002 0.000 0.229 422 R C 2.140 178.279 176.300 -0.269 0.000 1.120 422 R CA 1.648 57.545 56.100 -0.339 0.000 0.967 422 R CB -0.290 29.669 30.300 -0.569 0.000 0.862 422 R HN 0.462 nan 8.270 nan 0.000 0.436 423 M N -0.514 118.822 119.600 -0.440 0.000 2.357 423 M HA 0.022 4.501 4.480 -0.002 0.000 0.266 423 M C 1.777 178.026 176.300 -0.084 0.000 1.095 423 M CA 1.420 56.530 55.300 -0.317 0.000 1.156 423 M CB 0.163 32.509 32.600 -0.423 0.000 1.365 423 M HN 0.085 nan 8.290 nan 0.000 0.447 424 I N -0.594 119.766 120.570 -0.350 0.000 2.962 424 I HA -0.092 4.077 4.170 -0.002 0.000 0.246 424 I C 2.045 177.995 176.117 -0.278 0.000 1.091 424 I CA 0.390 61.217 61.300 -0.789 0.000 1.469 424 I CB -0.227 37.273 38.000 -0.833 0.000 1.324 424 I HN 0.081 nan 8.210 nan 0.000 0.461 425 L N -0.029 121.189 121.223 -0.008 0.000 2.046 425 L HA -0.189 4.149 4.340 -0.002 0.000 0.208 425 L C 2.584 179.738 176.870 0.474 0.000 1.077 425 L CA 1.582 56.601 54.840 0.298 0.000 0.747 425 L CB -0.352 41.908 42.059 0.335 0.000 0.896 425 L HN 0.305 nan 8.230 nan 0.000 0.432 426 M N -1.060 118.764 119.600 0.373 0.000 2.081 426 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 426 M C 2.359 179.109 176.300 0.750 0.000 1.075 426 M CA 2.000 57.618 55.300 0.530 0.000 1.133 426 M CB -0.508 32.234 32.600 0.237 0.000 1.330 426 M HN 0.214 nan 8.290 nan 0.000 0.414 427 T N -0.885 114.114 114.554 0.741 0.000 2.564 427 T HA -0.312 4.037 4.350 -0.002 0.000 0.264 427 T C 1.673 176.707 174.700 0.556 0.000 1.100 427 T CA 2.315 64.859 62.100 0.741 0.000 1.171 427 T CB -0.836 68.487 68.868 0.758 0.000 0.863 427 T HN 0.425 nan 8.240 nan 0.000 0.430 428 H N 0.162 119.423 119.070 0.318 0.000 2.352 428 H HA -0.023 4.532 4.556 -0.002 0.000 0.299 428 H C 1.880 177.145 175.328 -0.105 0.000 1.097 428 H CA 1.569 57.679 56.048 0.104 0.000 1.311 428 H CB -0.577 29.079 29.762 -0.176 0.000 1.377 428 H HN 0.458 nan 8.280 nan 0.000 0.504 429 F N -1.710 118.301 119.950 0.102 0.000 2.335 429 F HA -0.002 4.524 4.527 -0.002 0.000 0.296 429 F C 1.847 177.573 175.800 -0.124 0.000 1.091 429 F CA 0.287 58.136 58.000 -0.252 0.000 1.399 429 F CB -0.211 38.401 39.000 -0.646 0.000 1.067 429 F HN 0.097 nan 8.300 nan 0.000 0.520 430 F N -0.101 120.008 119.950 0.266 0.000 2.451 430 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 430 F C 2.644 178.480 175.800 0.061 0.000 1.101 430 F CA 1.166 59.297 58.000 0.219 0.000 1.436 430 F CB -0.541 38.670 39.000 0.352 0.000 1.074 430 F HN -0.023 nan 8.300 nan 0.000 0.553 431 S N 0.392 116.179 115.700 0.144 0.000 2.336 431 S HA -0.146 4.323 4.470 -0.002 0.000 0.216 431 S C 2.072 176.622 174.600 -0.083 0.000 1.032 431 S CA 0.962 59.171 58.200 0.015 0.000 0.973 431 S CB -0.797 62.410 63.200 0.011 0.000 0.888 431 S HN 0.342 nan 8.310 nan 0.000 0.455 432 I N 1.314 121.746 120.570 -0.230 0.000 2.399 432 I HA -0.172 3.997 4.170 -0.002 0.000 0.254 432 I C 2.200 178.248 176.117 -0.116 0.000 1.146 432 I CA 1.205 62.363 61.300 -0.237 0.000 1.412 432 I CB -0.247 37.516 38.000 -0.395 0.000 1.076 432 I HN 0.359 nan 8.210 nan 0.000 0.432 433 L N -0.574 120.604 121.223 -0.075 0.000 2.209 433 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 433 L C 2.355 179.226 176.870 0.001 0.000 1.094 433 L CA 0.700 55.518 54.840 -0.037 0.000 0.790 433 L CB -0.233 41.779 42.059 -0.079 0.000 0.932 433 L HN 0.217 nan 8.230 nan 0.000 0.447 434 L N -0.387 120.850 121.223 0.024 0.000 2.027 434 L HA -0.156 4.183 4.340 -0.002 0.000 0.206 434 L C 2.902 179.774 176.870 0.004 0.000 1.074 434 L CA 1.158 56.017 54.840 0.032 0.000 0.745 434 L CB -0.651 41.431 42.059 0.039 0.000 0.898 434 L HN 0.217 nan 8.230 nan 0.000 0.433 435 A N -0.397 122.412 122.820 -0.017 0.000 1.903 435 A HA -0.270 4.049 4.320 -0.002 0.000 0.219 435 A C 2.065 179.638 177.584 -0.019 0.000 1.191 435 A CA 1.867 53.889 52.037 -0.026 0.000 0.638 435 A CB -0.470 18.500 19.000 -0.049 0.000 0.823 435 A HN 0.557 nan 8.150 nan 0.000 0.451 436 Q N -1.703 118.086 119.800 -0.019 0.000 2.319 436 Q HA 0.126 4.465 4.340 -0.002 0.000 0.202 436 Q C -0.329 175.672 176.000 0.001 0.000 0.896 436 Q CA 0.460 56.257 55.803 -0.011 0.000 0.942 436 Q CB 0.374 29.103 28.738 -0.014 0.000 1.083 436 Q HN 0.770 nan 8.270 nan 0.000 0.510 437 E N 0.423 120.626 120.200 0.006 0.000 3.170 437 E HA -0.218 4.131 4.350 -0.002 0.000 0.284 437 E C 0.026 176.639 176.600 0.022 0.000 0.967 437 E CA 0.440 56.850 56.400 0.016 0.000 0.919 437 E CB -0.544 29.164 29.700 0.014 0.000 1.469 437 E HN 0.417 nan 8.360 nan 0.000 0.444 438 Q N -0.074 119.738 119.800 0.020 0.000 2.239 438 Q HA 0.034 4.373 4.340 -0.002 0.000 0.219 438 Q C 1.476 177.493 176.000 0.030 0.000 0.901 438 Q CA 0.059 55.878 55.803 0.027 0.000 0.949 438 Q CB 0.286 29.043 28.738 0.032 0.000 1.038 438 Q HN 0.268 nan 8.270 nan 0.000 0.458 439 L N 1.285 122.528 121.223 0.033 0.000 2.042 439 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 439 L C 1.688 178.586 176.870 0.047 0.000 1.076 439 L CA 1.947 56.811 54.840 0.041 0.000 0.749 439 L CB -0.143 41.964 42.059 0.080 0.000 0.893 439 L HN 0.274 nan 8.230 nan 0.000 0.432 440 E N -1.020 119.209 120.200 0.047 0.000 2.463 440 E HA -0.025 4.324 4.350 -0.002 0.000 0.193 440 E C 0.462 177.086 176.600 0.040 0.000 1.041 440 E CA -0.142 56.286 56.400 0.046 0.000 0.879 440 E CB 0.224 29.950 29.700 0.044 0.000 0.997 440 E HN 0.272 nan 8.360 nan 0.000 0.478 441 K N 1.812 122.236 120.400 0.040 0.000 2.258 441 K HA 0.346 4.665 4.320 -0.002 0.000 0.284 441 K C -0.486 176.139 176.600 0.042 0.000 1.051 441 K CA -0.305 56.006 56.287 0.040 0.000 0.923 441 K CB 0.905 33.431 32.500 0.044 0.000 1.046 441 K HN -0.090 nan 8.250 nan 0.000 0.474 442 A N 5.092 127.933 122.820 0.036 0.000 2.388 442 A HA 0.408 4.727 4.320 -0.002 0.000 0.257 442 A C -0.634 176.968 177.584 0.029 0.000 1.095 442 A CA -0.494 51.560 52.037 0.029 0.000 0.791 442 A CB 0.159 19.177 19.000 0.029 0.000 1.029 442 A HN 0.760 nan 8.150 nan 0.000 0.489 443 L N 1.786 123.016 121.223 0.011 0.000 2.362 443 L HA 0.368 4.707 4.340 -0.002 0.000 0.271 443 L C -0.713 176.146 176.870 -0.017 0.000 1.002 443 L CA -1.092 53.750 54.840 0.002 0.000 0.818 443 L CB 1.863 43.910 42.059 -0.020 0.000 1.298 443 L HN 0.587 nan 8.230 nan 0.000 0.420 444 D N 0.794 121.189 120.400 -0.009 0.000 2.362 444 D HA 0.288 4.927 4.640 -0.002 0.000 0.242 444 D C -0.626 175.648 176.300 -0.044 0.000 1.132 444 D CA 0.192 54.190 54.000 -0.004 0.000 0.907 444 D CB 1.417 42.206 40.800 -0.018 0.000 1.195 444 D HN 0.437 nan 8.370 nan 0.000 0.429 445 C N 2.451 121.746 119.300 -0.008 0.000 3.008 445 C HA 0.196 4.655 4.460 -0.002 0.000 0.405 445 C C -1.074 173.946 174.990 0.049 0.000 1.046 445 C CA -0.636 58.355 59.018 -0.045 0.000 1.249 445 C CB 0.405 28.070 27.740 -0.126 0.000 1.656 445 C HN 0.556 nan 8.230 nan 0.000 0.517 446 Q N 4.551 124.358 119.800 0.012 0.000 2.344 446 Q HA 0.711 5.050 4.340 -0.002 0.000 0.253 446 Q C -0.813 175.194 176.000 0.012 0.000 1.050 446 Q CA 0.572 56.398 55.803 0.039 0.000 0.912 446 Q CB 0.188 28.931 28.738 0.007 0.000 1.258 446 Q HN 0.717 nan 8.270 nan 0.000 0.443 447 I N 3.998 124.616 120.570 0.080 0.000 2.499 447 I HA 0.241 4.410 4.170 -0.002 0.000 0.288 447 I C -0.974 175.193 176.117 0.085 0.000 1.048 447 I CA -1.096 60.156 61.300 -0.080 0.000 1.062 447 I CB 1.314 39.151 38.000 -0.271 0.000 1.238 447 I HN 0.555 nan 8.210 nan 0.000 0.426 448 Y N 4.657 124.999 120.300 0.070 0.000 3.790 448 Y HA -0.195 4.354 4.550 -0.002 0.000 0.226 448 Y C 1.408 177.324 175.900 0.026 0.000 1.257 448 Y CA 1.014 59.144 58.100 0.051 0.000 1.765 448 Y CB -1.958 36.542 38.460 0.066 0.000 1.552 448 Y HN 1.010 nan 8.280 nan 0.000 0.650 449 G N -1.836 107.046 108.800 0.135 0.000 2.184 449 G HA2 0.056 4.015 3.960 -0.002 0.000 0.264 449 G HA3 0.056 4.015 3.960 -0.002 0.000 0.264 449 G C 0.280 175.197 174.900 0.029 0.000 0.975 449 G CA 0.359 45.491 45.100 0.052 0.000 0.642 449 G HN 1.657 nan 8.290 nan 0.000 0.536 450 A N -1.290 121.561 122.820 0.051 0.000 2.374 450 A HA 0.706 5.025 4.320 -0.002 0.000 0.317 450 A C 0.124 177.627 177.584 -0.136 0.000 1.094 450 A CA 0.163 52.144 52.037 -0.093 0.000 0.765 450 A CB 1.700 20.577 19.000 -0.205 0.000 1.268 450 A HN 1.538 nan 8.150 nan 0.000 0.438 451 C N 2.681 121.846 119.300 -0.224 0.000 2.239 451 C HA 0.717 5.176 4.460 -0.002 0.000 0.325 451 C C -0.828 174.005 174.990 -0.261 0.000 1.231 451 C CA -0.662 58.288 59.018 -0.114 0.000 1.652 451 C CB -2.038 25.712 27.740 0.016 0.000 2.284 451 C HN 0.612 nan 8.230 nan 0.000 0.499 452 Y N 3.050 123.344 120.300 -0.010 0.000 2.354 452 Y HA 0.405 4.954 4.550 -0.002 0.000 0.322 452 Y C 0.949 176.840 175.900 -0.016 0.000 1.253 452 Y CA -0.110 57.979 58.100 -0.018 0.000 1.272 452 Y CB 1.125 39.562 38.460 -0.039 0.000 1.255 452 Y HN 0.591 nan 8.280 nan 0.000 0.500 453 S N 3.436 119.217 115.700 0.135 0.000 2.488 453 S HA 0.494 4.963 4.470 -0.002 0.000 0.310 453 S C -0.854 173.785 174.600 0.065 0.000 1.093 453 S CA -0.573 57.673 58.200 0.077 0.000 1.129 453 S CB -1.035 62.197 63.200 0.054 0.000 0.989 453 S HN 0.525 nan 8.310 nan 0.000 0.479 454 I N 3.933 124.518 120.570 0.026 0.000 2.331 454 I HA 0.304 4.473 4.170 -0.002 0.000 0.292 454 I C 0.398 176.506 176.117 -0.015 0.000 0.998 454 I CA -0.485 60.808 61.300 -0.013 0.000 1.267 454 I CB 1.328 39.278 38.000 -0.083 0.000 1.386 454 I HN 0.536 nan 8.210 nan 0.000 0.476 455 E N 8.044 128.248 120.200 0.007 0.000 2.105 455 E HA 0.137 4.486 4.350 -0.002 0.000 0.285 455 E C -1.669 174.948 176.600 0.029 0.000 1.055 455 E CA -1.596 54.817 56.400 0.022 0.000 0.843 455 E CB 1.073 30.795 29.700 0.036 0.000 1.067 455 E HN 0.367 nan 8.360 nan 0.000 0.398 456 P HA -0.223 nan 4.420 nan 0.000 0.218 456 P C 0.812 178.214 177.300 0.170 0.000 1.150 456 P CA 1.242 64.360 63.100 0.030 0.000 0.841 456 P CB 0.211 31.862 31.700 -0.082 0.000 0.784 457 L N -1.314 120.004 121.223 0.159 0.000 2.551 457 L HA -0.079 4.260 4.340 -0.002 0.000 0.228 457 L C 1.503 178.457 176.870 0.140 0.000 1.153 457 L CA 0.861 55.820 54.840 0.199 0.000 0.851 457 L CB -0.640 41.508 42.059 0.149 0.000 0.959 457 L HN -0.057 nan 8.230 nan 0.000 0.451 458 D N -0.025 120.435 120.400 0.101 0.000 2.347 458 D HA -0.051 4.588 4.640 -0.002 0.000 0.215 458 D C 2.288 178.630 176.300 0.070 0.000 0.976 458 D CA 0.534 54.572 54.000 0.064 0.000 0.884 458 D CB 0.225 41.046 40.800 0.034 0.000 0.915 458 D HN 0.271 nan 8.370 nan 0.000 0.526 459 L N 0.919 122.216 121.223 0.123 0.000 2.013 459 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 459 L C -0.500 176.458 176.870 0.146 0.000 1.073 459 L CA 1.521 56.444 54.840 0.139 0.000 0.753 459 L CB -1.357 40.851 42.059 0.247 0.000 0.890 459 L HN 0.060 nan 8.230 nan 0.000 0.432 460 P HA -0.220 nan 4.420 nan 0.000 0.216 460 P C 1.313 178.685 177.300 0.120 0.000 1.154 460 P CA 1.416 64.564 63.100 0.080 0.000 0.865 460 P CB 0.044 31.659 31.700 -0.141 0.000 0.789 461 Q N -1.159 118.661 119.800 0.034 0.000 2.123 461 Q HA -0.021 4.318 4.340 -0.002 0.000 0.199 461 Q C 2.198 178.211 176.000 0.022 0.000 0.966 461 Q CA 1.084 56.893 55.803 0.011 0.000 0.845 461 Q CB -0.907 27.826 28.738 -0.009 0.000 0.907 461 Q HN 0.261 nan 8.270 nan 0.000 0.439 462 I N -0.158 120.425 120.570 0.022 0.000 2.226 462 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 462 I C 1.863 177.973 176.117 -0.012 0.000 1.100 462 I CA 1.110 62.398 61.300 -0.019 0.000 1.374 462 I CB -0.163 37.810 38.000 -0.045 0.000 1.057 462 I HN 0.182 nan 8.210 nan 0.000 0.413 463 I N 0.318 120.928 120.570 0.067 0.000 2.286 463 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 463 I C 2.615 178.722 176.117 -0.017 0.000 1.104 463 I CA 1.262 62.607 61.300 0.075 0.000 1.397 463 I CB -0.326 37.763 38.000 0.148 0.000 1.072 463 I HN 0.274 nan 8.210 nan 0.000 0.417 464 E N 1.374 121.593 120.200 0.031 0.000 2.085 464 E HA -0.310 4.039 4.350 -0.002 0.000 0.194 464 E C 2.350 178.930 176.600 -0.033 0.000 0.994 464 E CA 1.395 57.791 56.400 -0.007 0.000 0.801 464 E CB -0.016 29.729 29.700 0.074 0.000 0.743 464 E HN 0.307 nan 8.360 nan 0.000 0.453 465 R N -0.007 120.472 120.500 -0.035 0.000 2.092 465 R HA -0.134 4.205 4.340 -0.002 0.000 0.231 465 R C 2.396 178.636 176.300 -0.100 0.000 1.119 465 R CA 1.243 57.311 56.100 -0.054 0.000 0.970 465 R CB -0.187 30.085 30.300 -0.048 0.000 0.864 465 R HN 0.271 nan 8.270 nan 0.000 0.440 466 L N -0.629 120.492 121.223 -0.169 0.000 2.209 466 L HA 0.017 4.356 4.340 -0.002 0.000 0.207 466 L C 1.115 177.715 176.870 -0.450 0.000 1.094 466 L CA 1.623 56.261 54.840 -0.337 0.000 0.790 466 L CB 0.101 41.876 42.059 -0.473 0.000 0.932 466 L HN 0.274 nan 8.230 nan 0.000 0.447 467 H N -1.444 117.569 119.070 -0.094 0.000 3.440 467 H HA 0.496 5.051 4.556 -0.002 0.000 0.259 467 H C 0.885 176.139 175.328 -0.123 0.000 1.120 467 H CA 0.458 56.440 56.048 -0.111 0.000 1.191 467 H CB 0.561 30.225 29.762 -0.164 0.000 1.537 467 H HN 0.224 nan 8.280 nan 0.000 0.547 468 G N 0.972 109.754 108.800 -0.031 0.000 2.707 468 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.686 468 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.686 468 G C 0.574 175.401 174.900 -0.121 0.000 1.315 468 G CA -0.172 44.899 45.100 -0.048 0.000 0.832 468 G HN 0.190 nan 8.290 nan 0.000 0.573 469 L N 1.029 122.227 121.223 -0.043 0.000 2.201 469 L HA -0.040 4.299 4.340 -0.002 0.000 0.212 469 L C 3.192 180.043 176.870 -0.031 0.000 1.105 469 L CA 2.051 56.903 54.840 0.021 0.000 0.775 469 L CB -0.373 41.773 42.059 0.146 0.000 0.913 469 L HN 0.947 nan 8.230 nan 0.000 0.440 470 S N 0.109 115.777 115.700 -0.053 0.000 2.440 470 S HA -0.192 4.277 4.470 -0.002 0.000 0.238 470 S C 2.074 176.591 174.600 -0.139 0.000 1.010 470 S CA 0.850 59.018 58.200 -0.054 0.000 0.972 470 S CB -0.377 62.794 63.200 -0.048 0.000 0.774 470 S HN 0.361 nan 8.310 nan 0.000 0.501 471 A N 0.482 123.125 122.820 -0.294 0.000 2.125 471 A HA 0.178 4.497 4.320 -0.002 0.000 0.219 471 A C 1.555 178.943 177.584 -0.327 0.000 1.156 471 A CA 0.847 52.641 52.037 -0.405 0.000 0.671 471 A CB -0.923 17.745 19.000 -0.554 0.000 0.794 471 A HN 0.704 nan 8.150 nan 0.000 0.459 472 F N -1.888 118.086 119.950 0.040 0.000 2.727 472 F HA 0.199 4.725 4.527 -0.002 0.000 0.302 472 F C 1.795 177.649 175.800 0.090 0.000 1.097 472 F CA 0.269 58.322 58.000 0.088 0.000 1.330 472 F CB 0.580 39.686 39.000 0.177 0.000 1.084 472 F HN 0.137 nan 8.300 nan 0.000 0.578 473 S N -0.150 115.651 115.700 0.168 0.000 2.817 473 S HA 0.329 4.798 4.470 -0.002 0.000 0.262 473 S C 0.320 174.984 174.600 0.106 0.000 1.051 473 S CA -0.283 58.000 58.200 0.138 0.000 1.185 473 S CB 0.347 63.618 63.200 0.118 0.000 1.152 473 S HN -0.008 nan 8.310 nan 0.000 0.653 474 L N 4.419 125.640 121.223 -0.005 0.000 2.380 474 L HA 0.424 4.763 4.340 -0.002 0.000 0.273 474 L C 0.545 177.334 176.870 -0.134 0.000 1.138 474 L CA -0.015 54.723 54.840 -0.169 0.000 0.832 474 L CB 0.318 42.114 42.059 -0.438 0.000 1.124 474 L HN 0.475 nan 8.230 nan 0.000 0.454 475 H N -0.033 118.844 119.070 -0.321 0.000 2.947 475 H HA 0.275 4.830 4.556 -0.002 0.000 0.290 475 H C -0.268 174.936 175.328 -0.208 0.000 1.430 475 H CA -0.978 54.949 56.048 -0.201 0.000 1.189 475 H CB 1.301 31.048 29.762 -0.026 0.000 1.875 475 H HN 0.450 nan 8.280 nan 0.000 0.568 476 S N -0.200 115.416 115.700 -0.141 0.000 3.524 476 S HA -0.217 4.252 4.470 -0.002 0.000 0.377 476 S C -0.518 174.066 174.600 -0.027 0.000 0.949 476 S CA 0.520 58.657 58.200 -0.105 0.000 1.264 476 S CB -2.543 60.457 63.200 -0.333 0.000 0.918 476 S HN 0.466 nan 8.310 nan 0.000 0.517 477 Y N 1.687 122.001 120.300 0.024 0.000 2.330 477 Y HA 0.306 4.855 4.550 -0.001 0.000 0.341 477 Y C 1.383 177.323 175.900 0.066 0.000 1.278 477 Y CA 0.284 58.412 58.100 0.046 0.000 1.453 477 Y CB 0.428 38.909 38.460 0.035 0.000 1.342 477 Y HN 0.513 nan 8.280 nan 0.000 0.590 478 S N 1.812 117.663 115.700 0.250 0.000 2.562 478 S HA 0.095 4.564 4.470 -0.002 0.000 0.281 478 S C -2.001 172.675 174.600 0.126 0.000 1.333 478 S CA -1.127 57.162 58.200 0.148 0.000 1.052 478 S CB 1.109 64.374 63.200 0.109 0.000 0.884 478 S HN 0.445 nan 8.310 nan 0.000 0.506 479 P HA 0.006 nan 4.420 nan 0.000 0.216 479 P C 1.709 179.042 177.300 0.055 0.000 1.150 479 P CA 1.557 64.699 63.100 0.069 0.000 0.837 479 P CB -0.416 31.317 31.700 0.054 0.000 0.786 480 G N 0.037 108.865 108.800 0.047 0.000 2.418 480 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 480 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 480 G C 1.664 176.580 174.900 0.027 0.000 1.158 480 G CA 0.837 45.955 45.100 0.029 0.000 0.771 480 G HN 0.268 nan 8.290 nan 0.000 0.545 481 E N 0.589 120.820 120.200 0.051 0.000 2.072 481 E HA -0.042 4.307 4.350 -0.002 0.000 0.191 481 E C 2.403 179.023 176.600 0.032 0.000 0.985 481 E CA 0.741 57.174 56.400 0.055 0.000 0.801 481 E CB -0.351 29.426 29.700 0.129 0.000 0.750 481 E HN 0.504 nan 8.360 nan 0.000 0.452 482 I N 0.772 121.367 120.570 0.041 0.000 2.179 482 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 482 I C 1.810 177.935 176.117 0.014 0.000 1.088 482 I CA 1.098 62.409 61.300 0.018 0.000 1.357 482 I CB -0.395 37.632 38.000 0.045 0.000 1.051 482 I HN 0.143 nan 8.210 nan 0.000 0.409 483 N N 0.626 119.337 118.700 0.019 0.000 2.289 483 N HA -0.197 4.542 4.740 -0.002 0.000 0.184 483 N C 1.833 177.340 175.510 -0.005 0.000 1.016 483 N CA 1.015 54.072 53.050 0.012 0.000 0.872 483 N CB -0.409 38.086 38.487 0.013 0.000 0.973 483 N HN 0.367 nan 8.380 nan 0.000 0.433 484 R N 0.654 121.143 120.500 -0.017 0.000 2.062 484 R HA 0.016 4.355 4.340 -0.002 0.000 0.229 484 R C 1.861 178.122 176.300 -0.065 0.000 1.128 484 R CA 0.794 56.866 56.100 -0.047 0.000 0.960 484 R CB -0.226 30.035 30.300 -0.064 0.000 0.855 484 R HN -0.085 nan 8.270 nan 0.000 0.432 485 V N 1.388 121.270 119.914 -0.053 0.000 2.255 485 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 485 V C 2.504 178.584 176.094 -0.023 0.000 1.051 485 V CA 2.105 64.374 62.300 -0.053 0.000 1.018 485 V CB -0.864 30.955 31.823 -0.007 0.000 0.641 485 V HN 0.594 nan 8.190 nan 0.000 0.445 486 A N -0.307 122.513 122.820 0.001 0.000 1.908 486 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 486 A C 2.431 180.025 177.584 0.016 0.000 1.181 486 A CA 2.388 54.439 52.037 0.023 0.000 0.627 486 A CB -0.722 18.296 19.000 0.031 0.000 0.818 486 A HN 0.551 nan 8.150 nan 0.000 0.445 487 S N -1.499 114.200 115.700 -0.002 0.000 2.423 487 S HA -0.161 4.308 4.470 -0.002 0.000 0.231 487 S C 1.901 176.494 174.600 -0.012 0.000 1.014 487 S CA 1.005 59.202 58.200 -0.005 0.000 0.965 487 S CB -0.752 62.440 63.200 -0.014 0.000 0.785 487 S HN 0.742 nan 8.310 nan 0.000 0.495 488 C N 1.673 120.955 119.300 -0.030 0.000 2.476 488 C HA 0.134 4.593 4.460 -0.002 0.000 0.278 488 C C 2.430 177.413 174.990 -0.012 0.000 1.274 488 C CA 0.274 59.266 59.018 -0.044 0.000 1.713 488 C CB -1.497 26.183 27.740 -0.099 0.000 2.039 488 C HN 0.561 nan 8.230 nan 0.000 0.484 489 L N 0.670 121.900 121.223 0.012 0.000 2.012 489 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 489 L C 2.923 179.828 176.870 0.057 0.000 1.073 489 L CA 2.042 56.917 54.840 0.059 0.000 0.748 489 L CB -0.930 41.196 42.059 0.112 0.000 0.891 489 L HN 0.398 nan 8.230 nan 0.000 0.431 490 R N 1.115 121.640 120.500 0.042 0.000 2.081 490 R HA -0.211 4.128 4.340 -0.002 0.000 0.235 490 R C 2.352 178.667 176.300 0.026 0.000 1.131 490 R CA 1.762 57.883 56.100 0.034 0.000 0.960 490 R CB -0.137 30.179 30.300 0.026 0.000 0.856 490 R HN 0.262 nan 8.270 nan 0.000 0.436 491 K N 0.397 120.807 120.400 0.017 0.000 2.288 491 K HA -0.059 4.260 4.320 -0.002 0.000 0.201 491 K C 1.607 178.221 176.600 0.023 0.000 1.048 491 K CA 0.925 57.220 56.287 0.015 0.000 0.956 491 K CB 0.146 32.648 32.500 0.004 0.000 0.746 491 K HN 0.283 nan 8.250 nan 0.000 0.461 492 L N -0.709 120.531 121.223 0.028 0.000 2.590 492 L HA 0.225 4.564 4.340 -0.002 0.000 0.227 492 L C 0.936 177.833 176.870 0.045 0.000 1.099 492 L CA 0.437 55.299 54.840 0.038 0.000 0.872 492 L CB 0.644 42.724 42.059 0.035 0.000 1.088 492 L HN 0.521 nan 8.230 nan 0.000 0.479 493 G N 1.007 109.834 108.800 0.045 0.000 2.141 493 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.231 493 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.231 493 G C 0.156 175.090 174.900 0.057 0.000 0.984 493 G CA 0.197 45.323 45.100 0.043 0.000 0.660 493 G HN 0.213 nan 8.290 nan 0.000 0.525 494 V N -0.915 119.054 119.914 0.091 0.000 2.644 494 V HA 0.845 4.964 4.120 -0.002 0.000 0.295 494 V C -1.578 174.626 176.094 0.183 0.000 1.053 494 V CA -2.095 60.299 62.300 0.157 0.000 0.987 494 V CB 1.284 33.240 31.823 0.221 0.000 1.006 494 V HN 0.050 nan 8.190 nan 0.000 0.472 495 P HA 0.187 nan 4.420 nan 0.000 0.267 495 P C -2.580 174.842 177.300 0.202 0.000 1.195 495 P CA -0.448 62.662 63.100 0.018 0.000 0.773 495 P CB -0.293 31.200 31.700 -0.346 0.000 0.837 496 P HA 0.150 nan 4.420 nan 0.000 0.282 496 P C 0.715 178.185 177.300 0.283 0.000 1.287 496 P CA -0.245 62.966 63.100 0.185 0.000 0.792 496 P CB 0.816 32.571 31.700 0.092 0.000 1.163 497 L N -0.235 121.157 121.223 0.282 0.000 2.201 497 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 497 L C 2.881 179.923 176.870 0.287 0.000 1.105 497 L CA 1.478 56.521 54.840 0.339 0.000 0.775 497 L CB -0.853 41.325 42.059 0.199 0.000 0.913 497 L HN 0.440 nan 8.230 nan 0.000 0.440 498 R N 0.062 120.667 120.500 0.176 0.000 2.096 498 R HA -0.107 4.232 4.340 -0.002 0.000 0.235 498 R C 1.971 178.340 176.300 0.116 0.000 1.127 498 R CA 1.484 57.669 56.100 0.142 0.000 0.968 498 R CB -1.093 29.255 30.300 0.081 0.000 0.861 498 R HN 0.118 nan 8.270 nan 0.000 0.440 499 V N 0.507 120.427 119.914 0.011 0.000 2.343 499 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 499 V C 1.934 177.980 176.094 -0.081 0.000 1.051 499 V CA 1.928 64.141 62.300 -0.145 0.000 1.036 499 V CB -0.729 30.868 31.823 -0.375 0.000 0.654 499 V HN 0.415 nan 8.190 nan 0.000 0.451 500 W N 0.015 121.422 121.300 0.178 0.000 2.467 500 W HA -0.039 4.619 4.660 -0.003 0.000 0.275 500 W C 2.704 179.438 176.519 0.359 0.000 1.239 500 W CA 1.057 58.552 57.345 0.250 0.000 1.266 500 W CB -0.189 29.407 29.460 0.228 0.000 1.112 500 W HN 0.065 nan 8.180 nan 0.000 0.576 501 R N -0.305 120.507 120.500 0.520 0.000 2.115 501 R HA -0.176 4.163 4.340 -0.002 0.000 0.226 501 R C 2.347 178.780 176.300 0.222 0.000 1.100 501 R CA 1.571 57.940 56.100 0.448 0.000 0.980 501 R CB -0.680 29.850 30.300 0.385 0.000 0.875 501 R HN 0.256 nan 8.270 nan 0.000 0.445 502 H N 0.771 119.901 119.070 0.100 0.000 2.284 502 H HA -0.006 4.549 4.556 -0.001 0.000 0.304 502 H C 1.776 177.099 175.328 -0.009 0.000 1.069 502 H CA 1.645 57.702 56.048 0.015 0.000 1.327 502 H CB 0.083 29.837 29.762 -0.013 0.000 1.387 502 H HN 0.148 nan 8.280 nan 0.000 0.498 503 R N 0.259 120.860 120.500 0.168 0.000 2.103 503 R HA -0.138 4.201 4.340 -0.002 0.000 0.242 503 R C 2.526 178.830 176.300 0.007 0.000 1.142 503 R CA 1.390 57.542 56.100 0.087 0.000 0.960 503 R CB -0.334 30.033 30.300 0.113 0.000 0.858 503 R HN 0.346 nan 8.270 nan 0.000 0.439 504 A N 0.786 123.646 122.820 0.067 0.000 2.015 504 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 504 A C 2.012 179.408 177.584 -0.313 0.000 1.163 504 A CA 0.871 52.853 52.037 -0.091 0.000 0.646 504 A CB -0.263 18.779 19.000 0.070 0.000 0.806 504 A HN 0.202 nan 8.150 nan 0.000 0.448 505 R N -0.320 120.025 120.500 -0.259 0.000 2.092 505 R HA -0.108 4.231 4.340 -0.002 0.000 0.231 505 R C 2.668 178.802 176.300 -0.277 0.000 1.119 505 R CA 1.506 57.436 56.100 -0.283 0.000 0.970 505 R CB -0.278 29.865 30.300 -0.262 0.000 0.864 505 R HN 0.653 nan 8.270 nan 0.000 0.440 506 S N 0.308 115.849 115.700 -0.265 0.000 2.338 506 S HA -0.099 4.370 4.470 -0.002 0.000 0.218 506 S C 2.106 176.576 174.600 -0.218 0.000 1.032 506 S CA 1.353 59.424 58.200 -0.215 0.000 0.999 506 S CB -0.384 62.714 63.200 -0.170 0.000 0.905 506 S HN 0.084 nan 8.310 nan 0.000 0.439 507 V N 2.757 122.517 119.914 -0.256 0.000 2.317 507 V HA -0.229 3.890 4.120 -0.002 0.000 0.251 507 V C 2.894 178.724 176.094 -0.439 0.000 1.065 507 V CA 2.498 64.600 62.300 -0.330 0.000 1.049 507 V CB -0.969 30.581 31.823 -0.456 0.000 0.651 507 V HN 0.589 nan 8.190 nan 0.000 0.450 508 R N 0.018 120.190 120.500 -0.548 0.000 2.081 508 R HA -0.157 4.182 4.340 -0.002 0.000 0.235 508 R C 2.310 178.467 176.300 -0.238 0.000 1.131 508 R CA 1.696 57.539 56.100 -0.429 0.000 0.960 508 R CB -0.491 29.590 30.300 -0.364 0.000 0.856 508 R HN 0.478 nan 8.270 nan 0.000 0.436 509 A N 1.036 123.731 122.820 -0.208 0.000 1.883 509 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 509 A C 2.215 179.733 177.584 -0.109 0.000 1.186 509 A CA 1.684 53.636 52.037 -0.143 0.000 0.624 509 A CB -0.497 18.422 19.000 -0.136 0.000 0.822 509 A HN 0.375 nan 8.150 nan 0.000 0.444 510 R N -0.587 119.848 120.500 -0.109 0.000 2.080 510 R HA -0.076 4.263 4.340 -0.002 0.000 0.236 510 R C 2.111 178.383 176.300 -0.046 0.000 1.137 510 R CA 1.700 57.759 56.100 -0.069 0.000 0.943 510 R CB -0.599 29.665 30.300 -0.060 0.000 0.846 510 R HN 0.535 nan 8.270 nan 0.000 0.431 511 L N 0.032 121.220 121.223 -0.057 0.000 2.079 511 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 511 L C 2.120 178.981 176.870 -0.016 0.000 1.081 511 L CA 0.830 55.662 54.840 -0.013 0.000 0.752 511 L CB -0.361 41.684 42.059 -0.023 0.000 0.896 511 L HN 0.163 nan 8.230 nan 0.000 0.433 512 L N -0.916 120.278 121.223 -0.048 0.000 2.201 512 L HA -0.129 4.210 4.340 -0.002 0.000 0.212 512 L C 2.573 179.425 176.870 -0.030 0.000 1.105 512 L CA 1.415 56.229 54.840 -0.043 0.000 0.775 512 L CB -0.464 41.555 42.059 -0.067 0.000 0.913 512 L HN 0.128 nan 8.230 nan 0.000 0.440 513 S N -1.240 114.441 115.700 -0.031 0.000 2.406 513 S HA -0.147 4.322 4.470 -0.002 0.000 0.228 513 S C 1.715 176.310 174.600 -0.008 0.000 1.020 513 S CA 0.709 58.895 58.200 -0.023 0.000 0.965 513 S CB -0.186 62.999 63.200 -0.026 0.000 0.798 513 S HN 0.524 nan 8.310 nan 0.000 0.488 514 Q N 0.817 120.618 119.800 0.000 0.000 2.488 514 Q HA 0.185 4.524 4.340 -0.002 0.000 0.211 514 Q C 1.204 177.216 176.000 0.019 0.000 0.967 514 Q CA 0.285 56.097 55.803 0.015 0.000 0.926 514 Q CB -0.281 28.476 28.738 0.030 0.000 0.992 514 Q HN 0.564 nan 8.270 nan 0.000 0.506 515 G N -0.047 108.760 108.800 0.013 0.000 2.939 515 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.278 515 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.278 515 G C 0.534 175.450 174.900 0.026 0.000 1.487 515 G CA -0.166 44.943 45.100 0.014 0.000 0.935 515 G HN 0.637 nan 8.290 nan 0.000 0.553 516 G N -0.316 108.499 108.800 0.025 0.000 2.629 516 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.313 516 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.313 516 G C 1.345 176.272 174.900 0.044 0.000 1.217 516 G CA 1.685 46.805 45.100 0.032 0.000 0.994 516 G HN 1.434 nan 8.290 nan 0.000 0.549 517 R N 0.623 121.154 120.500 0.053 0.000 2.075 517 R HA 0.286 4.625 4.340 -0.002 0.000 0.226 517 R C 3.179 179.533 176.300 0.090 0.000 1.114 517 R CA 1.469 57.609 56.100 0.067 0.000 0.972 517 R CB -0.507 29.834 30.300 0.069 0.000 0.869 517 R HN 0.623 nan 8.270 nan 0.000 0.437 518 A N 1.568 124.446 122.820 0.097 0.000 1.972 518 A HA -0.093 4.225 4.320 -0.002 0.000 0.219 518 A C 2.329 179.959 177.584 0.077 0.000 1.169 518 A CA 1.635 53.744 52.037 0.121 0.000 0.635 518 A CB -0.452 18.618 19.000 0.117 0.000 0.810 518 A HN 0.379 nan 8.150 nan 0.000 0.446 519 A N -1.401 121.449 122.820 0.050 0.000 2.015 519 A HA -0.023 4.296 4.320 -0.002 0.000 0.219 519 A C 2.232 179.834 177.584 0.031 0.000 1.163 519 A CA 2.059 54.109 52.037 0.023 0.000 0.646 519 A CB -0.890 18.118 19.000 0.013 0.000 0.806 519 A HN 0.398 nan 8.150 nan 0.000 0.448 520 T N -1.188 113.406 114.554 0.067 0.000 2.857 520 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 520 T C 1.905 176.677 174.700 0.120 0.000 1.048 520 T CA 1.326 63.499 62.100 0.122 0.000 1.139 520 T CB -0.521 68.415 68.868 0.113 0.000 0.874 520 T HN 0.573 nan 8.240 nan 0.000 0.455 521 C N 1.257 120.599 119.300 0.070 0.000 2.413 521 C HA -0.043 4.416 4.460 -0.002 0.000 0.278 521 C C 3.079 178.060 174.990 -0.015 0.000 1.224 521 C CA 0.926 59.945 59.018 0.001 0.000 1.732 521 C CB -1.421 26.329 27.740 0.016 0.000 2.050 521 C HN 0.716 nan 8.230 nan 0.000 0.463 522 G N -0.363 108.449 108.800 0.021 0.000 2.503 522 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.221 522 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.221 522 G C 1.666 176.558 174.900 -0.014 0.000 1.131 522 G CA 1.369 46.497 45.100 0.047 0.000 0.756 522 G HN 0.669 nan 8.290 nan 0.000 0.572 523 K N -1.185 119.158 120.400 -0.096 0.000 2.103 523 K HA 0.003 4.321 4.320 -0.002 0.000 0.204 523 K C 2.052 178.373 176.600 -0.465 0.000 1.052 523 K CA 0.889 57.015 56.287 -0.267 0.000 0.945 523 K CB -0.114 32.191 32.500 -0.325 0.000 0.722 523 K HN 0.488 nan 8.250 nan 0.000 0.443 524 Y N -0.045 120.072 120.300 -0.305 0.000 2.314 524 Y HA 0.065 4.614 4.550 -0.002 0.000 0.294 524 Y C 1.855 177.436 175.900 -0.532 0.000 1.139 524 Y CA 0.389 58.114 58.100 -0.626 0.000 1.162 524 Y CB 0.124 37.929 38.460 -1.092 0.000 1.121 524 Y HN -0.127 nan 8.280 nan 0.000 0.529 525 L N -1.356 119.681 121.223 -0.308 0.000 2.201 525 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 525 L C 0.505 177.066 176.870 -0.515 0.000 1.105 525 L CA 1.514 56.122 54.840 -0.386 0.000 0.775 525 L CB -0.284 41.363 42.059 -0.687 0.000 0.913 525 L HN 0.233 nan 8.230 nan 0.000 0.440 526 F N -1.992 117.892 119.950 -0.110 0.000 2.775 526 F HA 0.163 4.689 4.527 -0.002 0.000 0.313 526 F C 1.724 177.228 175.800 -0.493 0.000 1.121 526 F CA -0.355 57.392 58.000 -0.421 0.000 1.206 526 F CB -0.395 38.357 39.000 -0.413 0.000 1.052 526 F HN 0.008 nan 8.300 nan 0.000 0.524 527 N N 1.799 120.420 118.700 -0.131 0.000 2.258 527 N HA -0.208 4.531 4.740 -0.002 0.000 0.187 527 N C 1.750 177.227 175.510 -0.056 0.000 1.012 527 N CA 1.944 54.928 53.050 -0.109 0.000 0.870 527 N CB -0.138 38.302 38.487 -0.079 0.000 0.977 527 N HN 0.656 nan 8.380 nan 0.000 0.434 528 W N -0.025 121.308 121.300 0.055 0.000 2.519 528 W HA 0.197 4.856 4.660 -0.002 0.000 0.266 528 W C 1.546 178.115 176.519 0.084 0.000 1.253 528 W CA 0.506 57.894 57.345 0.070 0.000 1.274 528 W CB -0.653 28.861 29.460 0.091 0.000 1.114 528 W HN 0.028 nan 8.180 nan 0.000 0.596 529 A N 1.923 124.324 122.820 -0.698 0.000 2.072 529 A HA 0.126 4.445 4.320 -0.002 0.000 0.216 529 A C 1.346 178.787 177.584 -0.238 0.000 1.156 529 A CA 0.892 52.564 52.037 -0.607 0.000 0.701 529 A CB -1.056 17.344 19.000 -1.001 0.000 0.816 529 A HN 0.143 nan 8.150 nan 0.000 0.458 530 V N -0.746 119.051 119.914 -0.196 0.000 2.872 530 V HA 0.339 4.458 4.120 -0.002 0.000 0.307 530 V C 0.003 176.061 176.094 -0.060 0.000 1.072 530 V CA -0.910 61.317 62.300 -0.122 0.000 1.148 530 V CB 0.104 31.861 31.823 -0.111 0.000 0.954 530 V HN 0.458 nan 8.190 nan 0.000 0.490 531 K N 0.000 120.369 120.400 -0.052 0.000 2.780 531 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 531 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 531 K CB 0.000 32.483 32.500 -0.027 0.000 1.064 531 K HN 0.000 nan 8.250 nan 0.000 0.543